Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/74108/Gau-28793.inp -scrdir=/home/scan-user-1/run/74108/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 28794. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 8-Mar-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.4001261.cx1b/rwf --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------------- Cope chair TS Hessian optimisation ---------------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.15548 -2.20057 1.38797 H -0.77231 -2.64619 1.08755 H 0.17462 -1.1348 1.51889 C 1.29207 -2.96984 1.60076 C 2.52201 -2.45675 1.98985 H 1.21414 -4.03258 1.45449 H 3.37076 -3.09426 2.1413 H 2.65845 -1.40369 2.1506 C 2.58621 -2.14013 -0.1863 H 3.52332 -1.70516 0.1005 H 2.54664 -3.2081 -0.2923 C 1.46339 -1.3548 -0.41308 C 0.22259 -1.85359 -0.78593 H 1.56174 -0.2906 -0.29187 H -0.61466 -1.20394 -0.9493 H 0.06587 -2.90735 -0.92165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0722 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0739 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3888 calculate D2E/DX2 analytically ! ! R4 R(1,12) 2.3811 calculate D2E/DX2 analytically ! ! R5 R(1,13) 2.2024 calculate D2E/DX2 analytically ! ! R6 R(1,15) 2.655 calculate D2E/DX2 analytically ! ! R7 R(1,16) 2.417 calculate D2E/DX2 analytically ! ! R8 R(2,13) 2.2645 calculate D2E/DX2 analytically ! ! R9 R(3,12) 2.3328 calculate D2E/DX2 analytically ! ! R10 R(3,13) 2.4148 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.3883 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.0756 calculate D2E/DX2 analytically ! ! R13 R(4,9) 2.3573 calculate D2E/DX2 analytically ! ! R14 R(4,11) 2.2835 calculate D2E/DX2 analytically ! ! R15 R(4,12) 2.5871 calculate D2E/DX2 analytically ! ! R16 R(4,13) 2.8436 calculate D2E/DX2 analytically ! ! R17 R(4,16) 2.8053 calculate D2E/DX2 analytically ! ! R18 R(5,7) 1.0723 calculate D2E/DX2 analytically ! ! R19 R(5,8) 1.074 calculate D2E/DX2 analytically ! ! R20 R(5,9) 2.2 calculate D2E/DX2 analytically ! ! R21 R(5,10) 2.2665 calculate D2E/DX2 analytically ! ! R22 R(5,11) 2.4028 calculate D2E/DX2 analytically ! ! R23 R(5,12) 2.8476 calculate D2E/DX2 analytically ! ! R24 R(7,9) 2.6351 calculate D2E/DX2 analytically ! ! R25 R(8,9) 2.4513 calculate D2E/DX2 analytically ! ! R26 R(8,12) 2.829 calculate D2E/DX2 analytically ! ! R27 R(9,10) 1.0722 calculate D2E/DX2 analytically ! ! R28 R(9,11) 1.0739 calculate D2E/DX2 analytically ! ! R29 R(9,12) 1.3888 calculate D2E/DX2 analytically ! ! R30 R(12,13) 1.3883 calculate D2E/DX2 analytically ! ! R31 R(12,14) 1.0756 calculate D2E/DX2 analytically ! ! R32 R(13,15) 1.0723 calculate D2E/DX2 analytically ! ! R33 R(13,16) 1.074 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.5179 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.3904 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 114.2673 calculate D2E/DX2 analytically ! ! A4 A(2,1,15) 70.0228 calculate D2E/DX2 analytically ! ! A5 A(2,1,16) 65.0797 calculate D2E/DX2 analytically ! ! A6 A(3,1,4) 121.0917 calculate D2E/DX2 analytically ! ! A7 A(3,1,15) 74.9283 calculate D2E/DX2 analytically ! ! A8 A(3,1,16) 114.0382 calculate D2E/DX2 analytically ! ! A9 A(4,1,15) 125.4625 calculate D2E/DX2 analytically ! ! A10 A(12,1,15) 50.2186 calculate D2E/DX2 analytically ! ! A11 A(12,1,16) 53.2341 calculate D2E/DX2 analytically ! ! A12 A(15,1,16) 42.0817 calculate D2E/DX2 analytically ! ! A13 A(1,4,5) 124.2808 calculate D2E/DX2 analytically ! ! A14 A(1,4,6) 117.8494 calculate D2E/DX2 analytically ! ! A15 A(1,4,9) 97.9425 calculate D2E/DX2 analytically ! ! A16 A(1,4,11) 112.3586 calculate D2E/DX2 analytically ! ! A17 A(5,4,6) 117.8698 calculate D2E/DX2 analytically ! ! A18 A(5,4,13) 115.0463 calculate D2E/DX2 analytically ! ! A19 A(5,4,16) 129.1237 calculate D2E/DX2 analytically ! ! A20 A(6,4,9) 106.5264 calculate D2E/DX2 analytically ! ! A21 A(6,4,11) 79.8617 calculate D2E/DX2 analytically ! ! A22 A(6,4,12) 121.0476 calculate D2E/DX2 analytically ! ! A23 A(6,4,13) 104.2688 calculate D2E/DX2 analytically ! ! A24 A(6,4,16) 82.4186 calculate D2E/DX2 analytically ! ! A25 A(9,4,13) 55.3908 calculate D2E/DX2 analytically ! ! A26 A(9,4,16) 63.2875 calculate D2E/DX2 analytically ! ! A27 A(11,4,12) 51.935 calculate D2E/DX2 analytically ! ! A28 A(11,4,13) 63.3708 calculate D2E/DX2 analytically ! ! A29 A(11,4,16) 59.8058 calculate D2E/DX2 analytically ! ! A30 A(12,4,16) 46.7759 calculate D2E/DX2 analytically ! ! A31 A(4,5,7) 121.4067 calculate D2E/DX2 analytically ! ! A32 A(4,5,8) 121.1235 calculate D2E/DX2 analytically ! ! A33 A(4,5,10) 106.279 calculate D2E/DX2 analytically ! ! A34 A(7,5,8) 117.4698 calculate D2E/DX2 analytically ! ! A35 A(7,5,10) 88.006 calculate D2E/DX2 analytically ! ! A36 A(7,5,11) 86.5672 calculate D2E/DX2 analytically ! ! A37 A(7,5,12) 130.0552 calculate D2E/DX2 analytically ! ! A38 A(8,5,10) 75.1373 calculate D2E/DX2 analytically ! ! A39 A(8,5,11) 116.5822 calculate D2E/DX2 analytically ! ! A40 A(10,5,11) 46.1659 calculate D2E/DX2 analytically ! ! A41 A(10,5,12) 48.1259 calculate D2E/DX2 analytically ! ! A42 A(11,5,12) 47.4176 calculate D2E/DX2 analytically ! ! A43 A(4,9,7) 50.6812 calculate D2E/DX2 analytically ! ! A44 A(4,9,8) 53.0722 calculate D2E/DX2 analytically ! ! A45 A(4,9,10) 114.8237 calculate D2E/DX2 analytically ! ! A46 A(7,9,8) 42.0897 calculate D2E/DX2 analytically ! ! A47 A(7,9,10) 69.537 calculate D2E/DX2 analytically ! ! A48 A(7,9,11) 74.8159 calculate D2E/DX2 analytically ! ! A49 A(7,9,12) 126.1342 calculate D2E/DX2 analytically ! ! A50 A(8,9,10) 66.2562 calculate D2E/DX2 analytically ! ! A51 A(8,9,11) 113.2001 calculate D2E/DX2 analytically ! ! A52 A(10,9,11) 117.5179 calculate D2E/DX2 analytically ! ! A53 A(10,9,12) 121.3904 calculate D2E/DX2 analytically ! ! A54 A(11,9,12) 121.0917 calculate D2E/DX2 analytically ! ! A55 A(1,12,5) 55.144 calculate D2E/DX2 analytically ! ! A56 A(1,12,8) 62.6414 calculate D2E/DX2 analytically ! ! A57 A(1,12,9) 96.8758 calculate D2E/DX2 analytically ! ! A58 A(1,12,14) 108.4468 calculate D2E/DX2 analytically ! ! A59 A(3,12,4) 51.5102 calculate D2E/DX2 analytically ! ! A60 A(3,12,5) 62.808 calculate D2E/DX2 analytically ! ! A61 A(3,12,8) 58.9683 calculate D2E/DX2 analytically ! ! A62 A(3,12,9) 111.3916 calculate D2E/DX2 analytically ! ! A63 A(3,12,14) 82.1765 calculate D2E/DX2 analytically ! ! A64 A(4,12,8) 46.5102 calculate D2E/DX2 analytically ! ! A65 A(4,12,14) 122.4109 calculate D2E/DX2 analytically ! ! A66 A(5,12,13) 114.825 calculate D2E/DX2 analytically ! ! A67 A(5,12,14) 104.7019 calculate D2E/DX2 analytically ! ! A68 A(8,12,13) 127.932 calculate D2E/DX2 analytically ! ! A69 A(8,12,14) 82.8971 calculate D2E/DX2 analytically ! ! A70 A(9,12,13) 124.2808 calculate D2E/DX2 analytically ! ! A71 A(9,12,14) 117.8494 calculate D2E/DX2 analytically ! ! A72 A(13,12,14) 117.8698 calculate D2E/DX2 analytically ! ! A73 A(2,13,3) 46.0369 calculate D2E/DX2 analytically ! ! A74 A(2,13,4) 48.1989 calculate D2E/DX2 analytically ! ! A75 A(2,13,12) 107.2311 calculate D2E/DX2 analytically ! ! A76 A(2,13,15) 89.7168 calculate D2E/DX2 analytically ! ! A77 A(2,13,16) 72.3627 calculate D2E/DX2 analytically ! ! A78 A(3,13,4) 47.4074 calculate D2E/DX2 analytically ! ! A79 A(3,13,15) 87.109 calculate D2E/DX2 analytically ! ! A80 A(3,13,16) 114.1911 calculate D2E/DX2 analytically ! ! A81 A(4,13,15) 131.253 calculate D2E/DX2 analytically ! ! A82 A(12,13,15) 121.4067 calculate D2E/DX2 analytically ! ! A83 A(12,13,16) 121.1235 calculate D2E/DX2 analytically ! ! A84 A(15,13,16) 117.4698 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 179.9999 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,9) 113.4874 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,11) 90.1176 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,5) -0.0001 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,6) 180.0 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,9) -66.5126 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,11) -89.8824 calculate D2E/DX2 analytically ! ! D9 D(15,1,4,5) 93.2529 calculate D2E/DX2 analytically ! ! D10 D(15,1,4,6) -86.747 calculate D2E/DX2 analytically ! ! D11 D(15,1,4,9) 26.7404 calculate D2E/DX2 analytically ! ! D12 D(15,1,4,11) 3.3706 calculate D2E/DX2 analytically ! ! D13 D(2,1,12,5) -147.6784 calculate D2E/DX2 analytically ! ! D14 D(2,1,12,8) -171.6801 calculate D2E/DX2 analytically ! ! D15 D(2,1,12,9) -120.6275 calculate D2E/DX2 analytically ! ! D16 D(2,1,12,14) 116.9443 calculate D2E/DX2 analytically ! ! D17 D(15,1,12,5) -178.0204 calculate D2E/DX2 analytically ! ! D18 D(15,1,12,8) 157.978 calculate D2E/DX2 analytically ! ! D19 D(15,1,12,9) -150.9694 calculate D2E/DX2 analytically ! ! D20 D(15,1,12,14) 86.6024 calculate D2E/DX2 analytically ! ! D21 D(16,1,12,5) -123.7157 calculate D2E/DX2 analytically ! ! D22 D(16,1,12,8) -147.7173 calculate D2E/DX2 analytically ! ! D23 D(16,1,12,9) -96.6647 calculate D2E/DX2 analytically ! ! D24 D(16,1,12,14) 140.9071 calculate D2E/DX2 analytically ! ! D25 D(1,3,12,13) 61.9405 calculate D2E/DX2 analytically ! ! D26 D(1,4,5,7) 180.0 calculate D2E/DX2 analytically ! ! D27 D(1,4,5,8) 0.0001 calculate D2E/DX2 analytically ! ! D28 D(1,4,5,10) -82.1935 calculate D2E/DX2 analytically ! ! D29 D(6,4,5,7) -0.0001 calculate D2E/DX2 analytically ! ! D30 D(6,4,5,8) -180.0 calculate D2E/DX2 analytically ! ! D31 D(6,4,5,10) 97.8065 calculate D2E/DX2 analytically ! ! D32 D(13,4,5,7) -123.7007 calculate D2E/DX2 analytically ! ! D33 D(13,4,5,8) 56.2994 calculate D2E/DX2 analytically ! ! D34 D(13,4,5,10) -25.8942 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,7) -103.7525 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,8) 76.2476 calculate D2E/DX2 analytically ! ! D37 D(16,4,5,10) -5.946 calculate D2E/DX2 analytically ! ! D38 D(1,4,9,7) 150.534 calculate D2E/DX2 analytically ! ! D39 D(1,4,9,8) 96.2934 calculate D2E/DX2 analytically ! ! D40 D(1,4,9,10) 121.7882 calculate D2E/DX2 analytically ! ! D41 D(6,4,9,7) -87.2309 calculate D2E/DX2 analytically ! ! D42 D(6,4,9,8) -141.4714 calculate D2E/DX2 analytically ! ! D43 D(6,4,9,10) -115.9767 calculate D2E/DX2 analytically ! ! D44 D(13,4,9,7) 176.5916 calculate D2E/DX2 analytically ! ! D45 D(13,4,9,8) 122.3511 calculate D2E/DX2 analytically ! ! D46 D(13,4,9,10) 147.8458 calculate D2E/DX2 analytically ! ! D47 D(16,4,9,7) -159.5705 calculate D2E/DX2 analytically ! ! D48 D(16,4,9,8) 146.189 calculate D2E/DX2 analytically ! ! D49 D(16,4,9,10) 171.6837 calculate D2E/DX2 analytically ! ! D50 D(6,4,12,3) 136.5422 calculate D2E/DX2 analytically ! ! D51 D(6,4,12,8) -142.2887 calculate D2E/DX2 analytically ! ! D52 D(6,4,12,14) -178.76 calculate D2E/DX2 analytically ! ! D53 D(11,4,12,3) 179.4551 calculate D2E/DX2 analytically ! ! D54 D(11,4,12,8) -99.3758 calculate D2E/DX2 analytically ! ! D55 D(11,4,12,14) -135.8471 calculate D2E/DX2 analytically ! ! D56 D(16,4,12,3) 97.5398 calculate D2E/DX2 analytically ! ! D57 D(16,4,12,8) 178.7088 calculate D2E/DX2 analytically ! ! D58 D(16,4,12,14) 142.2376 calculate D2E/DX2 analytically ! ! D59 D(5,4,13,2) -147.39 calculate D2E/DX2 analytically ! ! D60 D(5,4,13,3) -83.6821 calculate D2E/DX2 analytically ! ! D61 D(5,4,13,15) -109.8604 calculate D2E/DX2 analytically ! ! D62 D(6,4,13,2) 81.9741 calculate D2E/DX2 analytically ! ! D63 D(6,4,13,3) 145.682 calculate D2E/DX2 analytically ! ! D64 D(6,4,13,15) 119.5037 calculate D2E/DX2 analytically ! ! D65 D(9,4,13,2) -177.5912 calculate D2E/DX2 analytically ! ! D66 D(9,4,13,3) -113.8834 calculate D2E/DX2 analytically ! ! D67 D(9,4,13,15) -140.0617 calculate D2E/DX2 analytically ! ! D68 D(11,4,13,2) 152.6631 calculate D2E/DX2 analytically ! ! D69 D(11,4,13,3) -143.629 calculate D2E/DX2 analytically ! ! D70 D(11,4,13,15) -169.8073 calculate D2E/DX2 analytically ! ! D71 D(13,4,16,1) -55.3631 calculate D2E/DX2 analytically ! ! D72 D(9,5,11,4) -109.0585 calculate D2E/DX2 analytically ! ! D73 D(7,5,12,1) 140.4849 calculate D2E/DX2 analytically ! ! D74 D(7,5,12,3) 169.9928 calculate D2E/DX2 analytically ! ! D75 D(7,5,12,13) 112.1204 calculate D2E/DX2 analytically ! ! D76 D(7,5,12,14) -117.0458 calculate D2E/DX2 analytically ! ! D77 D(10,5,12,1) 175.9253 calculate D2E/DX2 analytically ! ! D78 D(10,5,12,3) -154.5668 calculate D2E/DX2 analytically ! ! D79 D(10,5,12,13) 147.5608 calculate D2E/DX2 analytically ! ! D80 D(10,5,12,14) -81.6053 calculate D2E/DX2 analytically ! ! D81 D(11,5,12,1) 111.9915 calculate D2E/DX2 analytically ! ! D82 D(11,5,12,3) 141.4994 calculate D2E/DX2 analytically ! ! D83 D(11,5,12,13) 83.627 calculate D2E/DX2 analytically ! ! D84 D(11,5,12,14) -145.5391 calculate D2E/DX2 analytically ! ! D85 D(5,8,9,12) 118.7412 calculate D2E/DX2 analytically ! ! D86 D(7,9,12,1) -28.6293 calculate D2E/DX2 analytically ! ! D87 D(7,9,12,3) -5.9162 calculate D2E/DX2 analytically ! ! D88 D(7,9,12,13) -93.5308 calculate D2E/DX2 analytically ! ! D89 D(7,9,12,14) 86.4692 calculate D2E/DX2 analytically ! ! D90 D(10,9,12,1) -115.0986 calculate D2E/DX2 analytically ! ! D91 D(10,9,12,3) -92.3854 calculate D2E/DX2 analytically ! ! D92 D(10,9,12,13) 179.9999 calculate D2E/DX2 analytically ! ! D93 D(10,9,12,14) 0.0 calculate D2E/DX2 analytically ! ! D94 D(11,9,12,1) 64.9015 calculate D2E/DX2 analytically ! ! D95 D(11,9,12,3) 87.6146 calculate D2E/DX2 analytically ! ! D96 D(11,9,12,13) -0.0001 calculate D2E/DX2 analytically ! ! D97 D(11,9,12,14) 180.0 calculate D2E/DX2 analytically ! ! D98 D(5,12,13,2) 23.5584 calculate D2E/DX2 analytically ! ! D99 D(5,12,13,15) 124.1206 calculate D2E/DX2 analytically ! ! D100 D(5,12,13,16) -55.8793 calculate D2E/DX2 analytically ! ! D101 D(8,12,13,2) 3.0172 calculate D2E/DX2 analytically ! ! D102 D(8,12,13,15) 103.5793 calculate D2E/DX2 analytically ! ! D103 D(8,12,13,16) -76.4206 calculate D2E/DX2 analytically ! ! D104 D(9,12,13,2) 79.4379 calculate D2E/DX2 analytically ! ! D105 D(9,12,13,15) 180.0 calculate D2E/DX2 analytically ! ! D106 D(9,12,13,16) 0.0001 calculate D2E/DX2 analytically ! ! D107 D(14,12,13,2) -100.5622 calculate D2E/DX2 analytically ! ! D108 D(14,12,13,15) -0.0001 calculate D2E/DX2 analytically ! ! D109 D(14,12,13,16) -180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.155477 -2.200566 1.387973 2 1 0 -0.772312 -2.646186 1.087551 3 1 0 0.174619 -1.134798 1.518894 4 6 0 1.292068 -2.969837 1.600755 5 6 0 2.522012 -2.456750 1.989847 6 1 0 1.214137 -4.032578 1.454489 7 1 0 3.370756 -3.094262 2.141297 8 1 0 2.658451 -1.403686 2.150600 9 6 0 2.586210 -2.140131 -0.186303 10 1 0 3.523316 -1.705158 0.100500 11 1 0 2.546641 -3.208103 -0.292301 12 6 0 1.463393 -1.354796 -0.413076 13 6 0 0.222587 -1.853589 -0.785928 14 1 0 1.561742 -0.290597 -0.291867 15 1 0 -0.614663 -1.203937 -0.949296 16 1 0 0.065866 -2.907353 -0.921646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072205 0.000000 3 H 1.073949 1.834947 0.000000 4 C 1.388846 2.151696 2.150061 0.000000 5 C 2.455274 3.420906 2.734887 1.388313 0.000000 6 H 2.116945 2.450042 3.079265 1.075586 2.116691 7 H 3.421141 4.298391 3.800286 2.151420 1.072252 8 H 2.735232 3.800528 2.576970 2.149920 1.073964 9 C 2.896629 3.627461 3.119962 2.357285 2.200000 10 H 3.639417 4.506909 3.681158 2.971304 2.266524 11 H 3.091298 3.638021 3.633939 2.283504 2.402778 12 C 2.381124 2.986294 2.332777 2.587127 2.847634 13 C 2.202441 2.264500 2.414781 2.843600 3.654598 14 H 2.906445 3.591575 2.432209 3.291363 3.289461 15 H 2.655036 2.500737 2.592241 3.640988 4.477369 16 H 2.417006 2.192629 3.018280 2.805349 3.835686 6 7 8 9 10 6 H 0.000000 7 H 2.450132 0.000000 8 H 3.079234 1.834532 0.000000 9 C 2.855895 2.635072 2.451262 0.000000 10 H 3.547178 2.473406 2.245392 1.072205 0.000000 11 H 2.346615 2.571872 3.039109 1.073949 1.834947 12 C 3.274209 3.631611 2.828955 1.388846 2.151696 13 C 3.278816 4.474247 3.841750 2.455274 3.420906 14 H 4.144033 4.129571 2.899548 2.116945 2.450042 15 H 4.138104 5.385969 4.512486 3.421141 4.298391 16 H 2.868915 4.509862 4.291993 2.735232 3.800528 11 12 13 14 15 11 H 0.000000 12 C 2.150061 0.000000 13 C 2.734887 1.388313 0.000000 14 H 3.079265 1.075586 2.116691 0.000000 15 H 3.800286 2.151420 1.072252 2.450132 0.000000 16 H 2.576970 2.149920 1.073964 3.079234 1.834532 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.172197 1.411755 0.290791 2 1 0 0.833110 2.081555 -0.223200 3 1 0 0.382790 1.201519 1.322691 4 6 0 -0.916566 0.835705 -0.350812 5 6 0 -1.809199 -0.037794 0.255504 6 1 0 -1.078646 1.082570 -1.385062 7 1 0 -2.635612 -0.456233 -0.284567 8 1 0 -1.696816 -0.319875 1.285649 9 6 0 -0.176097 -1.401764 -0.303569 10 1 0 -0.836083 -2.083897 0.195167 11 1 0 -0.392752 -1.160828 -1.327472 12 6 0 0.919053 -0.848506 0.347158 13 6 0 1.810904 0.039102 -0.239501 14 1 0 1.087075 -1.125953 1.372671 15 1 0 2.642446 0.438704 0.306924 16 1 0 1.692736 0.351453 -1.260222 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2674603 3.5708325 2.4931336 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.4180697271 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.542682400 A.U. after 14 cycles Convg = 0.3805D-08 -V/T = 2.0012 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 6.64D-02 1.02D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.48D-03 1.39D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 3.60D-05 8.55D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.84D-07 5.52D-05. 45 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 1.17D-09 4.68D-06. 2 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 6.59D-12 3.66D-07. Inverted reduced A of dimension 227 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.18848 -11.18717 -11.15445 -11.15378 -11.15285 Alpha occ. eigenvalues -- -11.15196 -1.10438 -1.02859 -0.94972 -0.87553 Alpha occ. eigenvalues -- -0.76090 -0.75948 -0.65330 -0.64484 -0.61541 Alpha occ. eigenvalues -- -0.58227 -0.53593 -0.52577 -0.50088 -0.49823 Alpha occ. eigenvalues -- -0.48438 -0.30166 -0.25395 Alpha virt. eigenvalues -- 0.11522 0.21888 0.26624 0.27557 0.27700 Alpha virt. eigenvalues -- 0.29627 0.33199 0.33559 0.36248 0.37572 Alpha virt. eigenvalues -- 0.38205 0.39373 0.43006 0.52552 0.55154 Alpha virt. eigenvalues -- 0.58816 0.60495 0.87124 0.87345 0.94041 Alpha virt. eigenvalues -- 0.95806 0.96568 1.00372 1.04308 1.04772 Alpha virt. eigenvalues -- 1.05952 1.09396 1.12788 1.15645 1.19400 Alpha virt. eigenvalues -- 1.21360 1.30101 1.30634 1.31672 1.35356 Alpha virt. eigenvalues -- 1.36465 1.36958 1.42004 1.42120 1.42803 Alpha virt. eigenvalues -- 1.48613 1.59631 1.60795 1.63903 1.74241 Alpha virt. eigenvalues -- 1.78080 1.86830 2.11760 2.18433 2.24799 Alpha virt. eigenvalues -- 2.81177 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.436913 0.395601 0.406428 0.476660 -0.095411 -0.036679 2 H 0.395601 0.463804 -0.019617 -0.047210 0.002373 -0.001369 3 H 0.406428 -0.019617 0.469691 -0.052756 0.001787 0.001858 4 C 0.476660 -0.047210 -0.052756 5.400716 0.448899 0.405928 5 C -0.095411 0.002373 0.001787 0.448899 5.315243 -0.040673 6 H -0.036679 -0.001369 0.001858 0.405928 -0.040673 0.452652 7 H 0.002298 -0.000043 0.000013 -0.046473 0.388093 -0.001157 8 H 0.001908 0.000001 0.001415 -0.048352 0.394384 0.001800 9 C -0.054177 0.000966 0.001352 -0.123061 0.045981 -0.000430 10 H 0.000933 -0.000005 -0.000035 -0.001608 -0.010389 0.000000 11 H 0.001340 -0.000040 0.000042 -0.012373 -0.019307 0.000174 12 C -0.117506 -0.001419 -0.010569 -0.094371 -0.031308 0.001304 13 C 0.044631 -0.010930 -0.017610 -0.031354 -0.004067 0.000299 14 H 0.000126 -0.000015 0.000221 0.001238 0.000226 -0.000002 15 H -0.002219 -0.000567 0.000025 0.000675 -0.000012 -0.000003 16 H -0.013382 -0.002021 0.000959 -0.001263 0.000090 0.000480 7 8 9 10 11 12 1 C 0.002298 0.001908 -0.054177 0.000933 0.001340 -0.117506 2 H -0.000043 0.000001 0.000966 -0.000005 -0.000040 -0.001419 3 H 0.000013 0.001415 0.001352 -0.000035 0.000042 -0.010569 4 C -0.046473 -0.048352 -0.123061 -0.001608 -0.012373 -0.094371 5 C 0.388093 0.394384 0.045981 -0.010389 -0.019307 -0.031308 6 H -0.001157 0.001800 -0.000430 0.000000 0.000174 0.001304 7 H 0.450239 -0.020332 -0.002739 -0.000655 0.000118 0.000682 8 H -0.020332 0.447674 -0.011832 -0.001663 0.000940 -0.000935 9 C -0.002739 -0.011832 5.443773 0.394622 0.406854 0.474905 10 H -0.000655 -0.001663 0.394622 0.461468 -0.019447 -0.046473 11 H 0.000118 0.000940 0.406854 -0.019447 0.470774 -0.052529 12 C 0.000682 -0.000935 0.474905 -0.046473 -0.052529 5.386907 13 C -0.000010 0.000090 -0.095819 0.002359 0.001876 0.450983 14 H -0.000002 0.000452 -0.036902 -0.001355 0.001855 0.405993 15 H 0.000000 0.000001 0.002290 -0.000043 0.000013 -0.046149 16 H 0.000001 0.000007 0.001976 0.000001 0.001407 -0.048624 13 14 15 16 1 C 0.044631 0.000126 -0.002219 -0.013382 2 H -0.010930 -0.000015 -0.000567 -0.002021 3 H -0.017610 0.000221 0.000025 0.000959 4 C -0.031354 0.001238 0.000675 -0.001263 5 C -0.004067 0.000226 -0.000012 0.000090 6 H 0.000299 -0.000002 -0.000003 0.000480 7 H -0.000010 -0.000002 0.000000 0.000001 8 H 0.000090 0.000452 0.000001 0.000007 9 C -0.095819 -0.036902 0.002290 0.001976 10 H 0.002359 -0.001355 -0.000043 0.000001 11 H 0.001876 0.001855 0.000013 0.001407 12 C 0.450983 0.405993 -0.046149 -0.048624 13 C 5.314481 -0.040244 0.388326 0.395410 14 H -0.040244 0.452822 -0.001186 0.001802 15 H 0.388326 -0.001186 0.450370 -0.020481 16 H 0.395410 0.001802 -0.020481 0.449932 Mulliken atomic charges: 1 1 C -0.447464 2 H 0.220493 3 H 0.216795 4 C -0.275297 5 C -0.395910 6 H 0.215815 7 H 0.229967 8 H 0.234443 9 C -0.447759 10 H 0.222291 11 H 0.218303 12 C -0.270891 13 C -0.398421 14 H 0.214970 15 H 0.228959 16 H 0.233706 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.010177 4 C -0.059482 5 C 0.068500 9 C -0.007165 12 C -0.055921 13 C 0.064244 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.856506 2 H 0.457465 3 H 0.336240 4 C -0.505099 5 C -0.809126 6 H 0.458952 7 H 0.557213 8 H 0.361968 9 C -0.849911 10 H 0.461292 11 H 0.331637 12 C -0.513355 13 C -0.810160 14 H 0.462791 15 H 0.560876 16 H 0.355723 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.062801 2 H 0.000000 3 H 0.000000 4 C -0.046147 5 C 0.110055 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.056982 10 H 0.000000 11 H 0.000000 12 C -0.050564 13 C 0.106438 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 567.6439 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0398 Y= -0.0340 Z= 0.0081 Tot= 0.0529 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.0399 YY= -44.4965 ZZ= -36.4834 XY= 5.7572 XZ= 1.0603 YZ= -2.4692 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3000 YY= -5.1566 ZZ= 2.8566 XY= 5.7572 XZ= 1.0603 YZ= -2.4692 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0596 YYY= -0.3259 ZZZ= 0.0745 XYY= 0.0322 XXY= -0.0801 XXZ= 0.1883 XZZ= -0.1024 YZZ= 0.0938 YYZ= 0.1169 XYZ= -0.1242 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -387.7236 YYYY= -307.4747 ZZZZ= -91.4439 XXXY= 26.0526 XXXZ= 9.5967 YYYX= 21.2419 YYYZ= -11.4876 ZZZX= 1.9347 ZZZY= -5.3265 XXYY= -119.6063 XXZZ= -80.7152 YYZZ= -63.4447 XXYZ= -2.9891 YYXZ= 0.9998 ZZXY= 2.7702 N-N= 2.324180697271D+02 E-N=-1.003058913141D+03 KE= 2.312652251781D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 86.846 5.393 60.948 -2.386 -0.402 48.800 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001931785 -0.014268430 -0.009485698 2 1 -0.004834503 -0.001695818 0.019147409 3 1 -0.006310922 -0.006021628 0.015978658 4 6 -0.034734721 -0.004869979 0.071354851 5 6 -0.024601612 0.001736057 -0.043459237 6 1 0.000859277 0.000094572 -0.000413253 7 1 -0.000804793 -0.000191549 0.002584765 8 1 -0.003580531 -0.003742501 0.013102217 9 6 -0.000854884 0.015439356 0.010158245 10 1 0.004991811 0.001346388 -0.018996596 11 1 0.007117782 0.006081947 -0.017350899 12 6 0.031610250 0.004325168 -0.069368028 13 6 0.025647035 -0.001995924 0.042890491 14 1 -0.000888695 -0.000074368 0.000657953 15 1 0.000603089 0.000028523 -0.001975402 16 1 0.003849631 0.003808184 -0.014825477 ------------------------------------------------------------------- Cartesian Forces: Max 0.071354851 RMS 0.020285178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014356978 RMS 0.003975797 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 --- -0.03125 0.00306 0.00369 0.00620 0.00764 Eigenvalues --- 0.00797 0.00914 0.00995 0.01015 0.01140 Eigenvalues --- 0.01155 0.01263 0.01319 0.01361 0.01372 Eigenvalues --- 0.01687 0.01752 0.02028 0.02446 0.02971 Eigenvalues --- 0.03176 0.03523 0.03632 0.04517 0.05777 Eigenvalues --- 0.06002 0.06496 0.07550 0.17381 0.22978 Eigenvalues --- 0.23245 0.26034 0.26396 0.28196 0.28553 Eigenvalues --- 0.29961 0.31148 0.31712 0.32201 0.33499 Eigenvalues --- 0.39062 0.39126 Eigenvectors required to have negative eigenvalues: R20 R5 R6 R24 D1 1 -0.28287 0.27955 0.22763 -0.22552 -0.18491 D92 D93 D2 R25 D33 1 -0.18423 -0.14258 -0.14170 -0.13395 0.13292 RFO step: Lambda0=7.090647501D-06 Lambda=-4.26155535D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.465 Iteration 1 RMS(Cart)= 0.01626453 RMS(Int)= 0.00032467 Iteration 2 RMS(Cart)= 0.00013420 RMS(Int)= 0.00022701 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00022701 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02617 -0.00405 0.00000 -0.00358 -0.00347 2.02271 R2 2.02947 -0.00267 0.00000 -0.00336 -0.00370 2.02577 R3 2.62454 -0.01135 0.00000 -0.01330 -0.01347 2.61107 R4 4.49967 0.01406 0.00000 0.09814 0.09789 4.59756 R5 4.16201 0.00116 0.00000 -0.01686 -0.01664 4.14537 R6 5.01729 -0.00084 0.00000 -0.02652 -0.02667 4.99062 R7 4.56748 0.00270 0.00000 0.00746 0.00729 4.57477 R8 4.27929 0.01065 0.00000 0.06719 0.06719 4.34647 R9 4.40831 0.01270 0.00000 0.10309 0.10306 4.51136 R10 4.56328 -0.00091 0.00000 -0.00329 -0.00341 4.55987 R11 2.62353 -0.01088 0.00000 -0.01449 -0.01361 2.60992 R12 2.03256 -0.00010 0.00000 0.00003 0.00003 2.03259 R13 4.45462 0.01436 0.00000 0.10157 0.10133 4.55595 R14 4.31520 0.01397 0.00000 0.10813 0.10812 4.42332 R15 4.88896 0.01146 0.00000 0.08100 0.08116 4.97012 R16 5.37362 -0.00969 0.00000 -0.03793 -0.03801 5.33562 R17 5.30134 -0.00329 0.00000 -0.01358 -0.01347 5.28787 R18 2.02626 0.00061 0.00000 0.00200 0.00205 2.02831 R19 2.02950 -0.00115 0.00000 -0.00202 -0.00191 2.02759 R20 4.15740 0.00103 0.00000 -0.01273 -0.01249 4.14490 R21 4.28311 0.01051 0.00000 0.06815 0.06815 4.35126 R22 4.54059 -0.00067 0.00000 0.00084 0.00070 4.54129 R23 5.38125 -0.00933 0.00000 -0.03681 -0.03681 5.34443 R24 4.97956 -0.00063 0.00000 -0.02096 -0.02111 4.95846 R25 4.63221 0.00185 0.00000 0.00471 0.00454 4.63675 R26 5.34595 -0.00383 0.00000 -0.01732 -0.01723 5.32872 R27 2.02617 -0.00376 0.00000 -0.00339 -0.00330 2.02287 R28 2.02947 -0.00219 0.00000 -0.00300 -0.00338 2.02609 R29 2.62454 -0.01086 0.00000 -0.01393 -0.01411 2.61043 R30 2.62353 -0.01143 0.00000 -0.01363 -0.01276 2.61077 R31 2.03256 -0.00008 0.00000 -0.00007 -0.00007 2.03249 R32 2.02626 0.00063 0.00000 0.00215 0.00221 2.02848 R33 2.02950 -0.00139 0.00000 -0.00252 -0.00232 2.02718 A1 2.05107 -0.00013 0.00000 0.00279 0.00236 2.05343 A2 2.11866 -0.00036 0.00000 0.00115 0.00077 2.11944 A3 1.99434 0.00141 0.00000 0.03077 0.03071 2.02505 A4 1.22213 0.00468 0.00000 0.03431 0.03455 1.25668 A5 1.13585 0.00437 0.00000 0.04292 0.04286 1.17872 A6 2.11345 0.00049 0.00000 -0.00395 -0.00415 2.10930 A7 1.30775 -0.00055 0.00000 0.00711 0.00711 1.31486 A8 1.99034 -0.00128 0.00000 0.00608 0.00602 1.99636 A9 2.18973 -0.00130 0.00000 -0.00370 -0.00375 2.18598 A10 0.87648 -0.00387 0.00000 -0.00800 -0.00814 0.86834 A11 0.92911 -0.00294 0.00000 -0.01157 -0.01160 0.91751 A12 0.73446 -0.00110 0.00000 0.00081 0.00074 0.73520 A13 2.16911 -0.00253 0.00000 -0.00786 -0.00827 2.16084 A14 2.05686 0.00053 0.00000 0.00275 0.00266 2.05952 A15 1.70942 -0.00168 0.00000 -0.00168 -0.00169 1.70773 A16 1.96103 -0.00254 0.00000 -0.01029 -0.01020 1.95082 A17 2.05722 0.00201 0.00000 0.00511 0.00494 2.06216 A18 2.00794 -0.00788 0.00000 -0.04344 -0.04379 1.96415 A19 2.25363 -0.00745 0.00000 -0.04835 -0.04851 2.20513 A20 1.85924 0.00057 0.00000 0.00308 0.00306 1.86230 A21 1.39385 0.00262 0.00000 0.01477 0.01457 1.40841 A22 2.11268 -0.00079 0.00000 -0.00007 -0.00014 2.11254 A23 1.81983 0.00100 0.00000 0.00863 0.00866 1.82849 A24 1.43848 0.00080 0.00000 0.00684 0.00688 1.44536 A25 0.96675 -0.00507 0.00000 -0.01004 -0.01024 0.95652 A26 1.10457 -0.00416 0.00000 -0.01260 -0.01263 1.09195 A27 0.90644 -0.00521 0.00000 -0.02392 -0.02356 0.88288 A28 1.10603 -0.00539 0.00000 -0.01554 -0.01560 1.09043 A29 1.04381 -0.00422 0.00000 -0.01557 -0.01554 1.02827 A30 0.81639 -0.00140 0.00000 -0.00417 -0.00438 0.81202 A31 2.11895 -0.00194 0.00000 -0.00446 -0.00483 2.11412 A32 2.11400 0.00558 0.00000 0.01089 0.01011 2.12411 A33 1.85492 0.00577 0.00000 0.04402 0.04399 1.89891 A34 2.05023 -0.00364 0.00000 -0.00642 -0.00684 2.04340 A35 1.53600 -0.00065 0.00000 -0.00775 -0.00769 1.52831 A36 1.51088 -0.00089 0.00000 -0.00351 -0.00357 1.50731 A37 2.26989 -0.00226 0.00000 -0.00439 -0.00466 2.26523 A38 1.31139 0.00059 0.00000 0.01381 0.01350 1.32489 A39 2.03474 0.00013 0.00000 0.00870 0.00839 2.04313 A40 0.80575 -0.00219 0.00000 -0.00649 -0.00672 0.79902 A41 0.83995 -0.00222 0.00000 -0.00063 -0.00099 0.83897 A42 0.82759 -0.00115 0.00000 0.00045 0.00028 0.82787 A43 0.88455 -0.00373 0.00000 -0.00895 -0.00906 0.87549 A44 0.92629 -0.00279 0.00000 -0.01149 -0.01153 0.91476 A45 2.00405 0.00144 0.00000 0.02879 0.02874 2.03279 A46 0.73460 -0.00101 0.00000 0.00028 0.00022 0.73483 A47 1.21365 0.00460 0.00000 0.03323 0.03346 1.24711 A48 1.30578 -0.00059 0.00000 0.00721 0.00721 1.31299 A49 2.20146 -0.00127 0.00000 -0.00544 -0.00546 2.19599 A50 1.15639 0.00430 0.00000 0.04110 0.04105 1.19744 A51 1.97571 -0.00102 0.00000 0.00625 0.00619 1.98190 A52 2.05107 -0.00061 0.00000 0.00186 0.00144 2.05251 A53 2.11866 -0.00037 0.00000 0.00139 0.00108 2.11974 A54 2.11345 0.00098 0.00000 -0.00325 -0.00344 2.11001 A55 0.96245 -0.00500 0.00000 -0.00982 -0.01001 0.95244 A56 1.09330 -0.00403 0.00000 -0.01155 -0.01161 1.08169 A57 1.69080 -0.00174 0.00000 -0.00014 -0.00014 1.69066 A58 1.89275 0.00046 0.00000 0.00183 0.00180 1.89455 A59 0.89902 -0.00536 0.00000 -0.02328 -0.02294 0.87608 A60 1.09621 -0.00547 0.00000 -0.01518 -0.01524 1.08096 A61 1.02919 -0.00427 0.00000 -0.01457 -0.01457 1.01462 A62 1.94415 -0.00275 0.00000 -0.00868 -0.00860 1.93555 A63 1.43425 0.00248 0.00000 0.01281 0.01262 1.44687 A64 0.81176 -0.00130 0.00000 -0.00391 -0.00413 0.80763 A65 2.13647 -0.00088 0.00000 -0.00086 -0.00094 2.13553 A66 2.00407 -0.00784 0.00000 -0.04421 -0.04457 1.95951 A67 1.82739 0.00100 0.00000 0.00817 0.00822 1.83561 A68 2.23283 -0.00723 0.00000 -0.04816 -0.04832 2.18451 A69 1.44683 0.00074 0.00000 0.00651 0.00656 1.45339 A70 2.16911 -0.00281 0.00000 -0.00881 -0.00921 2.15990 A71 2.05686 0.00056 0.00000 0.00286 0.00278 2.05964 A72 2.05722 0.00225 0.00000 0.00595 0.00576 2.06297 A73 0.80349 -0.00219 0.00000 -0.00568 -0.00593 0.79757 A74 0.84123 -0.00234 0.00000 -0.00041 -0.00078 0.84045 A75 1.87154 0.00574 0.00000 0.04462 0.04457 1.91611 A76 1.56585 -0.00080 0.00000 -0.00914 -0.00906 1.55679 A77 1.26297 0.00100 0.00000 0.01731 0.01700 1.27997 A78 0.82741 -0.00141 0.00000 0.00064 0.00048 0.82790 A79 1.52034 -0.00089 0.00000 -0.00441 -0.00448 1.51586 A80 1.99301 0.00043 0.00000 0.01258 0.01227 2.00529 A81 2.29080 -0.00254 0.00000 -0.00541 -0.00566 2.28514 A82 2.11895 -0.00240 0.00000 -0.00575 -0.00611 2.11284 A83 2.11400 0.00618 0.00000 0.01214 0.01127 2.12527 A84 2.05023 -0.00379 0.00000 -0.00639 -0.00686 2.04337 D1 3.14159 -0.00214 0.00000 -0.00692 -0.00683 3.13476 D2 0.00000 0.00287 0.00000 0.03343 0.03346 0.03346 D3 1.98073 0.00269 0.00000 0.03708 0.03705 2.01778 D4 1.57285 0.00491 0.00000 0.04689 0.04664 1.61949 D5 0.00000 -0.00625 0.00000 -0.05655 -0.05647 -0.05647 D6 3.14159 -0.00124 0.00000 -0.01620 -0.01618 3.12542 D7 -1.16086 -0.00142 0.00000 -0.01255 -0.01258 -1.17344 D8 -1.56874 0.00080 0.00000 -0.00274 -0.00300 -1.57174 D9 1.62757 -0.00748 0.00000 -0.05203 -0.05213 1.57544 D10 -1.51402 -0.00247 0.00000 -0.01168 -0.01184 -1.52586 D11 0.46671 -0.00265 0.00000 -0.00803 -0.00824 0.45847 D12 0.05883 -0.00044 0.00000 0.00178 0.00134 0.06017 D13 -2.57747 -0.00088 0.00000 -0.00232 -0.00219 -2.57966 D14 -2.99638 -0.00197 0.00000 -0.00784 -0.00775 -3.00413 D15 -2.10535 -0.00051 0.00000 -0.00488 -0.00492 -2.11026 D16 2.04106 -0.00047 0.00000 -0.00865 -0.00859 2.03248 D17 -3.10704 -0.00094 0.00000 -0.00049 -0.00053 -3.10757 D18 2.75724 -0.00203 0.00000 -0.00601 -0.00609 2.75115 D19 -2.63491 -0.00057 0.00000 -0.00306 -0.00326 -2.63817 D20 1.51150 -0.00053 0.00000 -0.00683 -0.00693 1.50457 D21 -2.15925 0.00026 0.00000 0.00882 0.00887 -2.15037 D22 -2.57815 -0.00084 0.00000 0.00330 0.00331 -2.57484 D23 -1.68712 0.00063 0.00000 0.00625 0.00615 -1.68097 D24 2.45929 0.00066 0.00000 0.00248 0.00248 2.46177 D25 1.08107 -0.00274 0.00000 -0.02317 -0.02312 1.05794 D26 3.14159 0.00005 0.00000 0.00260 0.00257 -3.13902 D27 0.00000 0.00746 0.00000 0.06402 0.06424 0.06424 D28 -1.43455 0.00229 0.00000 0.02026 0.02011 -1.41444 D29 0.00000 -0.00497 0.00000 -0.03776 -0.03778 -0.03778 D30 -3.14159 0.00245 0.00000 0.02367 0.02390 -3.11770 D31 1.70705 -0.00272 0.00000 -0.02010 -0.02024 1.68680 D32 -2.15898 -0.00079 0.00000 -0.01384 -0.01412 -2.17311 D33 0.98261 0.00663 0.00000 0.04759 0.04755 1.03016 D34 -0.45194 0.00145 0.00000 0.00382 0.00341 -0.44852 D35 -1.81082 -0.00256 0.00000 -0.01693 -0.01707 -1.82790 D36 1.33077 0.00486 0.00000 0.04449 0.04460 1.37537 D37 -0.10378 -0.00031 0.00000 0.00073 0.00046 -0.10331 D38 2.62731 0.00051 0.00000 0.00306 0.00327 2.63059 D39 1.68064 -0.00070 0.00000 -0.00570 -0.00560 1.67504 D40 2.12560 0.00059 0.00000 0.00613 0.00617 2.13177 D41 -1.52247 0.00056 0.00000 0.00643 0.00654 -1.51593 D42 -2.46914 -0.00065 0.00000 -0.00234 -0.00233 -2.47148 D43 -2.02418 0.00064 0.00000 0.00950 0.00943 -2.01474 D44 3.08211 0.00084 0.00000 0.00006 0.00013 3.08224 D45 2.13543 -0.00037 0.00000 -0.00871 -0.00874 2.12669 D46 2.58040 0.00092 0.00000 0.00313 0.00302 2.58342 D47 -2.78503 0.00190 0.00000 0.00598 0.00609 -2.77894 D48 2.55148 0.00069 0.00000 -0.00279 -0.00278 2.54870 D49 2.99645 0.00199 0.00000 0.00905 0.00898 3.00543 D50 2.38311 0.00214 0.00000 0.00979 0.00976 2.39287 D51 -2.48341 0.00096 0.00000 0.00958 0.00937 -2.47404 D52 -3.11995 -0.00015 0.00000 -0.00109 -0.00109 -3.12104 D53 3.13208 0.00019 0.00000 0.00028 0.00028 3.13236 D54 -1.73444 -0.00098 0.00000 0.00007 -0.00012 -1.73455 D55 -2.37098 -0.00210 0.00000 -0.01061 -0.01057 -2.38155 D56 1.70239 0.00133 0.00000 0.00119 0.00136 1.70375 D57 3.11906 0.00015 0.00000 0.00098 0.00097 3.12002 D58 2.48251 -0.00096 0.00000 -0.00970 -0.00949 2.47303 D59 -2.57244 -0.00169 0.00000 -0.01339 -0.01310 -2.58554 D60 -1.46053 -0.00276 0.00000 -0.02180 -0.02158 -1.48210 D61 -1.91743 -0.00351 0.00000 -0.02712 -0.02696 -1.94439 D62 1.43072 0.00061 0.00000 0.00460 0.00469 1.43540 D63 2.54263 -0.00046 0.00000 -0.00381 -0.00379 2.53884 D64 2.08573 -0.00120 0.00000 -0.00913 -0.00918 2.07656 D65 -3.09955 -0.00001 0.00000 0.00139 0.00132 -3.09823 D66 -1.98764 -0.00108 0.00000 -0.00702 -0.00716 -1.99480 D67 -2.44454 -0.00182 0.00000 -0.01234 -0.01254 -2.45708 D68 2.66447 0.00075 0.00000 0.01011 0.00980 2.67428 D69 -2.50680 -0.00032 0.00000 0.00170 0.00133 -2.50547 D70 -2.96370 -0.00107 0.00000 -0.00362 -0.00406 -2.96775 D71 -0.96627 -0.00298 0.00000 0.00224 0.00169 -0.96458 D72 -1.90343 -0.00433 0.00000 -0.02612 -0.02606 -1.92949 D73 2.45192 0.00183 0.00000 0.01194 0.01218 2.46410 D74 2.96693 0.00115 0.00000 0.00387 0.00432 2.97125 D75 1.95687 0.00319 0.00000 0.02593 0.02575 1.98262 D76 -2.04283 0.00116 0.00000 0.00770 0.00776 -2.03508 D77 3.07048 -0.00002 0.00000 -0.00122 -0.00110 3.06937 D78 -2.69770 -0.00070 0.00000 -0.00929 -0.00897 -2.70667 D79 2.57542 0.00134 0.00000 0.01277 0.01247 2.58789 D80 -1.42428 -0.00068 0.00000 -0.00546 -0.00553 -1.42981 D81 1.95462 0.00127 0.00000 0.00817 0.00832 1.96294 D82 2.46963 0.00059 0.00000 0.00010 0.00045 2.47009 D83 1.45957 0.00263 0.00000 0.02216 0.02189 1.48146 D84 -2.54014 0.00060 0.00000 0.00393 0.00389 -2.53624 D85 2.07242 -0.00343 0.00000 -0.00516 -0.00565 2.06677 D86 -0.49968 0.00262 0.00000 0.00854 0.00875 -0.49093 D87 -0.10326 0.00054 0.00000 -0.00017 0.00023 -0.10302 D88 -1.63242 0.00724 0.00000 0.05198 0.05204 -1.58038 D89 1.50917 0.00227 0.00000 0.01172 0.01187 1.52104 D90 -2.00885 -0.00266 0.00000 -0.03458 -0.03454 -2.04339 D91 -1.61243 -0.00474 0.00000 -0.04329 -0.04306 -1.65549 D92 3.14159 0.00196 0.00000 0.00886 0.00876 -3.13284 D93 0.00000 -0.00301 0.00000 -0.03140 -0.03142 -0.03142 D94 1.13274 0.00173 0.00000 0.01259 0.01263 1.14538 D95 1.52916 -0.00035 0.00000 0.00389 0.00412 1.53328 D96 0.00000 0.00635 0.00000 0.05604 0.05593 0.05593 D97 3.14159 0.00138 0.00000 0.01577 0.01576 -3.12584 D98 0.41117 -0.00102 0.00000 -0.00323 -0.00275 0.40842 D99 2.16631 0.00085 0.00000 0.01320 0.01350 2.17981 D100 -0.97528 -0.00666 0.00000 -0.05103 -0.05102 -1.02630 D101 0.05266 0.00080 0.00000 0.00132 0.00154 0.05420 D102 1.80780 0.00267 0.00000 0.01774 0.01780 1.82560 D103 -1.33379 -0.00483 0.00000 -0.04649 -0.04672 -1.38051 D104 1.38645 -0.00204 0.00000 -0.01876 -0.01854 1.36791 D105 3.14159 -0.00017 0.00000 -0.00233 -0.00228 3.13931 D106 0.00000 -0.00768 0.00000 -0.06657 -0.06680 -0.06680 D107 -1.75514 0.00293 0.00000 0.02151 0.02171 -1.73343 D108 0.00000 0.00480 0.00000 0.03794 0.03797 0.03797 D109 -3.14159 -0.00271 0.00000 -0.02630 -0.02655 3.11504 Item Value Threshold Converged? Maximum Force 0.014357 0.000450 NO RMS Force 0.003976 0.000300 NO Maximum Displacement 0.071580 0.001800 NO RMS Displacement 0.016291 0.001200 NO Predicted change in Energy=-1.822621D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.139184 -2.210962 1.399567 2 1 0 -0.794291 -2.657246 1.125430 3 1 0 0.159916 -1.148718 1.542291 4 6 0 1.267317 -2.977704 1.619939 5 6 0 2.496889 -2.453478 1.967512 6 1 0 1.190933 -4.041081 1.477412 7 1 0 3.346548 -3.089784 2.126402 8 1 0 2.632686 -1.404015 2.144770 9 6 0 2.602603 -2.128967 -0.199160 10 1 0 3.545073 -1.694370 0.063050 11 1 0 2.562441 -3.193783 -0.317825 12 6 0 1.487948 -1.346845 -0.431622 13 6 0 0.247542 -1.857259 -0.762651 14 1 0 1.584263 -0.282218 -0.312896 15 1 0 -0.590857 -1.208734 -0.932181 16 1 0 0.092104 -2.907162 -0.918550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070371 0.000000 3 H 1.071991 1.833014 0.000000 4 C 1.381717 2.144169 2.139523 0.000000 5 C 2.437242 3.403305 2.710103 1.381110 0.000000 6 H 2.112243 2.445404 3.071314 1.075601 2.113338 7 H 3.404086 4.282006 3.776711 2.142958 1.073336 8 H 2.724710 3.788642 2.557880 2.148529 1.072956 9 C 2.937871 3.684088 3.155988 2.410905 2.193388 10 H 3.695027 4.570104 3.734324 3.042864 2.302587 11 H 3.128506 3.693035 3.662574 2.340719 2.403147 12 C 2.432924 3.057806 2.387311 2.630074 2.828153 13 C 2.193635 2.300053 2.412979 2.823486 3.587315 14 H 2.956492 3.656099 2.494255 3.331960 3.278341 15 H 2.640922 2.524547 2.586556 3.618755 4.414950 16 H 2.420863 2.241876 3.025303 2.798219 3.783936 6 7 8 9 10 6 H 0.000000 7 H 2.443937 0.000000 8 H 3.078657 1.830779 0.000000 9 C 2.908588 2.623902 2.453664 0.000000 10 H 3.612401 2.498802 2.291356 1.070457 0.000000 11 H 2.412846 2.569024 3.045091 1.072161 1.832722 12 C 3.315349 3.610501 2.819839 1.381380 2.144117 13 C 3.267560 4.412435 3.787801 2.436731 3.403237 14 H 4.181981 4.115611 2.897886 2.111974 2.445462 15 H 4.123482 5.328831 4.460604 3.403283 4.281617 16 H 2.869465 4.460548 4.254166 2.725016 3.789115 11 12 13 14 15 11 H 0.000000 12 C 2.139782 0.000000 13 C 2.709783 1.381561 0.000000 14 H 3.071493 1.075548 2.114204 0.000000 15 H 3.776393 2.142677 1.073424 2.443991 0.000000 16 H 2.558435 2.149434 1.072735 3.079559 1.830650 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.126601 1.437742 0.288601 2 1 0 0.747667 2.148208 -0.216583 3 1 0 0.337080 1.237971 1.320567 4 6 0 -0.945813 0.839318 -0.344612 5 6 0 -1.773539 -0.088239 0.257030 6 1 0 -1.123646 1.084174 -1.376765 7 1 0 -2.594181 -0.528359 -0.276722 8 1 0 -1.661141 -0.358551 1.289277 9 6 0 -0.129765 -1.428864 -0.301253 10 1 0 -0.750961 -2.150163 0.188361 11 1 0 -0.347305 -1.199797 -1.325818 12 6 0 0.948345 -0.851602 0.341132 13 6 0 1.774530 0.090249 -0.241143 14 1 0 1.132341 -1.125694 1.364763 15 1 0 2.600136 0.512552 0.299482 16 1 0 1.657857 0.388039 -1.265090 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1189303 3.6481012 2.4918304 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.4080966907 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.560928625 A.U. after 13 cycles Convg = 0.2125D-08 -V/T = 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000789608 -0.009576221 -0.014783563 2 1 -0.005478294 -0.001630351 0.017009674 3 1 -0.006160789 -0.004087998 0.014736926 4 6 -0.029367373 -0.006250315 0.060872671 5 6 -0.015765188 0.000865690 -0.038345173 6 1 0.001009987 0.000015225 -0.000202715 7 1 -0.000876511 0.000440147 0.002024741 8 1 -0.003762152 -0.002939461 0.011618668 9 6 0.001783794 0.010799403 0.015007082 10 1 0.005537324 0.001319132 -0.016872466 11 1 0.006693111 0.004244433 -0.015771019 12 6 0.027137816 0.005435589 -0.059161601 13 6 0.016416777 -0.000863599 0.038101645 14 1 -0.001100232 0.000003081 0.000406450 15 1 0.000648130 -0.000673942 -0.001443604 16 1 0.004073209 0.002899186 -0.013197716 ------------------------------------------------------------------- Cartesian Forces: Max 0.060872671 RMS 0.017416775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012180745 RMS 0.003113811 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03124 0.00306 0.00409 0.00620 0.00765 Eigenvalues --- 0.00797 0.00915 0.00994 0.01015 0.01145 Eigenvalues --- 0.01161 0.01263 0.01316 0.01358 0.01371 Eigenvalues --- 0.01686 0.01752 0.02027 0.02446 0.02875 Eigenvalues --- 0.03173 0.03516 0.03630 0.04515 0.05768 Eigenvalues --- 0.05994 0.06477 0.07540 0.17369 0.22971 Eigenvalues --- 0.23237 0.26030 0.26392 0.28194 0.28539 Eigenvalues --- 0.29942 0.31141 0.31706 0.32180 0.33486 Eigenvalues --- 0.39062 0.39126 Eigenvectors required to have negative eigenvalues: R20 R5 R6 R24 D1 1 -0.28388 0.28030 0.22860 -0.22677 -0.18354 D92 D93 D2 R25 D33 1 -0.18307 -0.14275 -0.14139 -0.13386 0.13184 RFO step: Lambda0=2.895171846D-06 Lambda=-3.51344063D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.474 Iteration 1 RMS(Cart)= 0.01612370 RMS(Int)= 0.00033389 Iteration 2 RMS(Cart)= 0.00013453 RMS(Int)= 0.00023961 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00023961 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02271 -0.00230 0.00000 -0.00147 -0.00131 2.02140 R2 2.02577 -0.00159 0.00000 -0.00203 -0.00231 2.02345 R3 2.61107 -0.00649 0.00000 -0.00681 -0.00699 2.60407 R4 4.59756 0.01176 0.00000 0.09246 0.09228 4.68984 R5 4.14537 0.00015 0.00000 -0.02476 -0.02464 4.12073 R6 4.99062 -0.00151 0.00000 -0.03361 -0.03385 4.95677 R7 4.57477 0.00171 0.00000 0.00350 0.00348 4.57824 R8 4.34647 0.00865 0.00000 0.06523 0.06515 4.41162 R9 4.51136 0.01124 0.00000 0.10541 0.10537 4.61674 R10 4.55987 -0.00055 0.00000 -0.00431 -0.00447 4.55540 R11 2.60992 -0.00623 0.00000 -0.00704 -0.00610 2.60382 R12 2.03259 -0.00006 0.00000 -0.00004 -0.00004 2.03255 R13 4.55595 0.01204 0.00000 0.09602 0.09584 4.65179 R14 4.42332 0.01218 0.00000 0.11028 0.11029 4.53361 R15 4.97012 0.00967 0.00000 0.07963 0.07979 5.04991 R16 5.33562 -0.00666 0.00000 -0.03701 -0.03721 5.29840 R17 5.28787 -0.00232 0.00000 -0.01330 -0.01306 5.27481 R18 2.02831 0.00043 0.00000 0.00143 0.00152 2.02983 R19 2.02759 -0.00066 0.00000 -0.00115 -0.00103 2.02656 R20 4.14490 0.00008 0.00000 -0.02184 -0.02171 4.12320 R21 4.35126 0.00855 0.00000 0.06601 0.06592 4.41718 R22 4.54129 -0.00032 0.00000 -0.00092 -0.00111 4.54018 R23 5.34443 -0.00647 0.00000 -0.03677 -0.03689 5.30754 R24 4.95846 -0.00131 0.00000 -0.02879 -0.02902 4.92944 R25 4.63675 0.00106 0.00000 -0.00015 -0.00018 4.63657 R26 5.32872 -0.00279 0.00000 -0.01750 -0.01729 5.31143 R27 2.02287 -0.00213 0.00000 -0.00145 -0.00131 2.02156 R28 2.02609 -0.00131 0.00000 -0.00194 -0.00225 2.02384 R29 2.61043 -0.00617 0.00000 -0.00714 -0.00733 2.60310 R30 2.61077 -0.00657 0.00000 -0.00651 -0.00561 2.60516 R31 2.03249 -0.00005 0.00000 -0.00011 -0.00011 2.03238 R32 2.02848 0.00043 0.00000 0.00155 0.00166 2.03014 R33 2.02718 -0.00081 0.00000 -0.00140 -0.00122 2.02596 A1 2.05343 -0.00002 0.00000 0.00137 0.00074 2.05417 A2 2.11944 -0.00019 0.00000 -0.00001 -0.00052 2.11892 A3 2.02505 0.00202 0.00000 0.03530 0.03524 2.06029 A4 1.25668 0.00401 0.00000 0.03678 0.03704 1.29372 A5 1.17872 0.00414 0.00000 0.04644 0.04642 1.22514 A6 2.10930 0.00004 0.00000 -0.00378 -0.00409 2.10520 A7 1.31486 -0.00003 0.00000 0.00965 0.00968 1.32454 A8 1.99636 -0.00049 0.00000 0.00987 0.00980 2.00616 A9 2.18598 -0.00095 0.00000 -0.00142 -0.00145 2.18453 A10 0.86834 -0.00246 0.00000 -0.00562 -0.00580 0.86254 A11 0.91751 -0.00208 0.00000 -0.01069 -0.01079 0.90672 A12 0.73520 -0.00059 0.00000 0.00227 0.00220 0.73740 A13 2.16084 -0.00178 0.00000 -0.00766 -0.00813 2.15271 A14 2.05952 0.00037 0.00000 0.00295 0.00285 2.06236 A15 1.70773 -0.00088 0.00000 -0.00162 -0.00166 1.70607 A16 1.95082 -0.00168 0.00000 -0.01008 -0.01006 1.94077 A17 2.06216 0.00126 0.00000 0.00327 0.00308 2.06523 A18 1.96415 -0.00625 0.00000 -0.04337 -0.04366 1.92048 A19 2.20513 -0.00615 0.00000 -0.04949 -0.04964 2.15549 A20 1.86230 0.00043 0.00000 0.00332 0.00330 1.86559 A21 1.40841 0.00197 0.00000 0.01395 0.01378 1.42220 A22 2.11254 -0.00041 0.00000 0.00083 0.00074 2.11328 A23 1.82849 0.00093 0.00000 0.00960 0.00963 1.83812 A24 1.44536 0.00076 0.00000 0.00764 0.00768 1.45304 A25 0.95652 -0.00315 0.00000 -0.00723 -0.00745 0.94906 A26 1.09195 -0.00272 0.00000 -0.01113 -0.01123 1.08072 A27 0.88288 -0.00364 0.00000 -0.02126 -0.02100 0.86188 A28 1.09043 -0.00352 0.00000 -0.01252 -0.01264 1.07779 A29 1.02827 -0.00285 0.00000 -0.01419 -0.01424 1.01403 A30 0.81202 -0.00099 0.00000 -0.00449 -0.00472 0.80729 A31 2.11412 -0.00132 0.00000 -0.00368 -0.00408 2.11004 A32 2.12411 0.00330 0.00000 0.00477 0.00379 2.12790 A33 1.89891 0.00507 0.00000 0.04503 0.04495 1.94386 A34 2.04340 -0.00233 0.00000 -0.00444 -0.00488 2.03852 A35 1.52831 -0.00071 0.00000 -0.00733 -0.00725 1.52106 A36 1.50731 -0.00068 0.00000 -0.00333 -0.00338 1.50393 A37 2.26523 -0.00144 0.00000 -0.00269 -0.00295 2.26229 A38 1.32489 0.00078 0.00000 0.01616 0.01600 1.34089 A39 2.04313 0.00033 0.00000 0.01098 0.01080 2.05393 A40 0.79902 -0.00148 0.00000 -0.00586 -0.00611 0.79291 A41 0.83897 -0.00124 0.00000 0.00050 0.00014 0.83911 A42 0.82787 -0.00059 0.00000 0.00197 0.00180 0.82967 A43 0.87549 -0.00238 0.00000 -0.00642 -0.00657 0.86892 A44 0.91476 -0.00198 0.00000 -0.01039 -0.01050 0.90426 A45 2.03279 0.00204 0.00000 0.03398 0.03392 2.06671 A46 0.73483 -0.00054 0.00000 0.00184 0.00178 0.73661 A47 1.24711 0.00396 0.00000 0.03622 0.03647 1.28358 A48 1.31299 -0.00001 0.00000 0.01000 0.01002 1.32302 A49 2.19599 -0.00097 0.00000 -0.00312 -0.00312 2.19287 A50 1.19744 0.00408 0.00000 0.04499 0.04497 1.24241 A51 1.98190 -0.00029 0.00000 0.01029 0.01022 1.99212 A52 2.05251 -0.00030 0.00000 0.00106 0.00042 2.05294 A53 2.11974 -0.00018 0.00000 0.00037 -0.00007 2.11967 A54 2.11001 0.00031 0.00000 -0.00367 -0.00394 2.10606 A55 0.95244 -0.00310 0.00000 -0.00698 -0.00719 0.94525 A56 1.08169 -0.00261 0.00000 -0.01007 -0.01018 1.07151 A57 1.69066 -0.00087 0.00000 -0.00007 -0.00011 1.69055 A58 1.89455 0.00032 0.00000 0.00189 0.00186 1.89641 A59 0.87608 -0.00371 0.00000 -0.02060 -0.02035 0.85573 A60 1.08096 -0.00354 0.00000 -0.01201 -0.01213 1.06884 A61 1.01462 -0.00284 0.00000 -0.01303 -0.01310 1.00153 A62 1.93555 -0.00175 0.00000 -0.00842 -0.00841 1.92714 A63 1.44687 0.00182 0.00000 0.01187 0.01172 1.45859 A64 0.80763 -0.00091 0.00000 -0.00406 -0.00430 0.80333 A65 2.13553 -0.00050 0.00000 -0.00009 -0.00019 2.13534 A66 1.95951 -0.00620 0.00000 -0.04352 -0.04383 1.91568 A67 1.83561 0.00091 0.00000 0.00898 0.00903 1.84464 A68 2.18451 -0.00597 0.00000 -0.04867 -0.04884 2.13568 A69 1.45339 0.00070 0.00000 0.00716 0.00721 1.46060 A70 2.15990 -0.00196 0.00000 -0.00818 -0.00863 2.15127 A71 2.05964 0.00038 0.00000 0.00291 0.00282 2.06246 A72 2.06297 0.00143 0.00000 0.00385 0.00364 2.06661 A73 0.79757 -0.00147 0.00000 -0.00526 -0.00553 0.79204 A74 0.84045 -0.00133 0.00000 0.00051 0.00015 0.84060 A75 1.91611 0.00503 0.00000 0.04510 0.04502 1.96113 A76 1.55679 -0.00084 0.00000 -0.00896 -0.00888 1.54791 A77 1.27997 0.00111 0.00000 0.01961 0.01945 1.29942 A78 0.82790 -0.00075 0.00000 0.00215 0.00200 0.82990 A79 1.51586 -0.00071 0.00000 -0.00446 -0.00452 1.51134 A80 2.00529 0.00060 0.00000 0.01469 0.01453 2.01982 A81 2.28514 -0.00167 0.00000 -0.00402 -0.00426 2.28087 A82 2.11284 -0.00162 0.00000 -0.00458 -0.00496 2.10788 A83 2.12527 0.00368 0.00000 0.00541 0.00436 2.12963 A84 2.04337 -0.00241 0.00000 -0.00445 -0.00495 2.03842 D1 3.13476 -0.00154 0.00000 -0.00430 -0.00418 3.13058 D2 0.03346 0.00284 0.00000 0.03849 0.03852 0.07198 D3 2.01778 0.00294 0.00000 0.04255 0.04250 2.06028 D4 1.61949 0.00446 0.00000 0.05107 0.05081 1.67030 D5 -0.05647 -0.00569 0.00000 -0.06325 -0.06313 -0.11960 D6 3.12542 -0.00130 0.00000 -0.02046 -0.02043 3.10499 D7 -1.17344 -0.00120 0.00000 -0.01640 -0.01646 -1.18990 D8 -1.57174 0.00032 0.00000 -0.00789 -0.00814 -1.57988 D9 1.57544 -0.00631 0.00000 -0.05364 -0.05373 1.52171 D10 -1.52586 -0.00192 0.00000 -0.01085 -0.01103 -1.53689 D11 0.45847 -0.00182 0.00000 -0.00678 -0.00706 0.45141 D12 0.06017 -0.00030 0.00000 0.00173 0.00126 0.06143 D13 -2.57966 -0.00052 0.00000 -0.00111 -0.00096 -2.58063 D14 -3.00413 -0.00136 0.00000 -0.00692 -0.00681 -3.01095 D15 -2.11026 -0.00050 0.00000 -0.00537 -0.00540 -2.11566 D16 2.03248 -0.00063 0.00000 -0.00925 -0.00915 2.02332 D17 -3.10757 -0.00051 0.00000 0.00011 0.00006 -3.10751 D18 2.75115 -0.00134 0.00000 -0.00569 -0.00579 2.74536 D19 -2.63817 -0.00049 0.00000 -0.00414 -0.00437 -2.64254 D20 1.50457 -0.00061 0.00000 -0.00802 -0.00813 1.49644 D21 -2.15037 0.00056 0.00000 0.01040 0.01046 -2.13991 D22 -2.57484 -0.00027 0.00000 0.00460 0.00461 -2.57023 D23 -1.68097 0.00058 0.00000 0.00615 0.00603 -1.67495 D24 2.46177 0.00046 0.00000 0.00227 0.00227 2.46404 D25 1.05794 -0.00246 0.00000 -0.02310 -0.02312 1.03483 D26 -3.13902 0.00007 0.00000 0.00374 0.00367 -3.13535 D27 0.06424 0.00685 0.00000 0.07029 0.07032 0.13457 D28 -1.41444 0.00198 0.00000 0.02287 0.02273 -1.39171 D29 -0.03778 -0.00434 0.00000 -0.03912 -0.03910 -0.07688 D30 -3.11770 0.00244 0.00000 0.02743 0.02755 -3.09015 D31 1.68680 -0.00243 0.00000 -0.01999 -0.02004 1.66676 D32 -2.17311 -0.00110 0.00000 -0.01646 -0.01677 -2.18988 D33 1.03016 0.00568 0.00000 0.05009 0.04988 1.08004 D34 -0.44852 0.00081 0.00000 0.00267 0.00229 -0.44624 D35 -1.82790 -0.00214 0.00000 -0.01765 -0.01784 -1.84574 D36 1.37537 0.00463 0.00000 0.04890 0.04881 1.42418 D37 -0.10331 -0.00024 0.00000 0.00148 0.00122 -0.10209 D38 2.63059 0.00044 0.00000 0.00389 0.00415 2.63474 D39 1.67504 -0.00062 0.00000 -0.00582 -0.00570 1.66934 D40 2.13177 0.00057 0.00000 0.00632 0.00635 2.13812 D41 -1.51593 0.00062 0.00000 0.00760 0.00772 -1.50821 D42 -2.47148 -0.00045 0.00000 -0.00211 -0.00213 -2.47360 D43 -2.01474 0.00074 0.00000 0.01003 0.00992 -2.00482 D44 3.08224 0.00045 0.00000 -0.00049 -0.00040 3.08183 D45 2.12669 -0.00062 0.00000 -0.01021 -0.01025 2.11644 D46 2.58342 0.00057 0.00000 0.00193 0.00180 2.58522 D47 -2.77894 0.00127 0.00000 0.00572 0.00584 -2.77310 D48 2.54870 0.00021 0.00000 -0.00399 -0.00401 2.54469 D49 3.00543 0.00140 0.00000 0.00814 0.00804 3.01347 D50 2.39287 0.00153 0.00000 0.00911 0.00910 2.40197 D51 -2.47404 0.00087 0.00000 0.00903 0.00883 -2.46521 D52 -3.12104 -0.00012 0.00000 -0.00112 -0.00111 -3.12215 D53 3.13236 0.00013 0.00000 0.00028 0.00028 3.13264 D54 -1.73455 -0.00053 0.00000 0.00019 0.00001 -1.73455 D55 -2.38155 -0.00152 0.00000 -0.00995 -0.00994 -2.39149 D56 1.70375 0.00078 0.00000 0.00120 0.00137 1.70512 D57 3.12002 0.00013 0.00000 0.00111 0.00110 3.12112 D58 2.47303 -0.00087 0.00000 -0.00903 -0.00885 2.46418 D59 -2.58554 -0.00140 0.00000 -0.01364 -0.01340 -2.59893 D60 -1.48210 -0.00237 0.00000 -0.02278 -0.02262 -1.50472 D61 -1.94439 -0.00301 0.00000 -0.02823 -0.02813 -1.97252 D62 1.43540 0.00056 0.00000 0.00464 0.00473 1.44014 D63 2.53884 -0.00041 0.00000 -0.00450 -0.00449 2.53435 D64 2.07656 -0.00105 0.00000 -0.00995 -0.01001 2.06655 D65 -3.09823 0.00003 0.00000 0.00129 0.00123 -3.09701 D66 -1.99480 -0.00094 0.00000 -0.00785 -0.00800 -2.00280 D67 -2.45708 -0.00158 0.00000 -0.01330 -0.01351 -2.47059 D68 2.67428 0.00074 0.00000 0.00972 0.00945 2.68373 D69 -2.50547 -0.00023 0.00000 0.00058 0.00022 -2.50525 D70 -2.96775 -0.00086 0.00000 -0.00487 -0.00529 -2.97304 D71 -0.96458 -0.00173 0.00000 0.00625 0.00572 -0.95886 D72 -1.92949 -0.00344 0.00000 -0.02385 -0.02391 -1.95340 D73 2.46410 0.00157 0.00000 0.01269 0.01294 2.47704 D74 2.97125 0.00091 0.00000 0.00478 0.00522 2.97647 D75 1.98262 0.00275 0.00000 0.02661 0.02651 2.00914 D76 -2.03508 0.00097 0.00000 0.00815 0.00823 -2.02685 D77 3.06937 -0.00003 0.00000 -0.00095 -0.00086 3.06851 D78 -2.70667 -0.00068 0.00000 -0.00886 -0.00858 -2.71525 D79 2.58789 0.00115 0.00000 0.01297 0.01272 2.60061 D80 -1.42981 -0.00063 0.00000 -0.00549 -0.00557 -1.43538 D81 1.96294 0.00110 0.00000 0.00898 0.00913 1.97207 D82 2.47009 0.00044 0.00000 0.00107 0.00141 2.47150 D83 1.48146 0.00228 0.00000 0.02290 0.02271 1.50416 D84 -2.53624 0.00050 0.00000 0.00444 0.00442 -2.53182 D85 2.06677 -0.00223 0.00000 -0.00198 -0.00250 2.06428 D86 -0.49093 0.00183 0.00000 0.00755 0.00781 -0.48312 D87 -0.10302 0.00042 0.00000 0.00004 0.00047 -0.10256 D88 -1.58038 0.00613 0.00000 0.05321 0.05329 -1.52709 D89 1.52104 0.00180 0.00000 0.01088 0.01105 1.53209 D90 -2.04339 -0.00288 0.00000 -0.04050 -0.04045 -2.08384 D91 -1.65549 -0.00430 0.00000 -0.04801 -0.04779 -1.70328 D92 -3.13284 0.00141 0.00000 0.00516 0.00503 -3.12781 D93 -0.03142 -0.00292 0.00000 -0.03717 -0.03720 -0.06862 D94 1.14538 0.00144 0.00000 0.01667 0.01673 1.16211 D95 1.53328 0.00002 0.00000 0.00916 0.00939 1.54267 D96 0.05593 0.00573 0.00000 0.06233 0.06221 0.11814 D97 -3.12584 0.00140 0.00000 0.02000 0.01997 -3.10586 D98 0.40842 -0.00052 0.00000 -0.00212 -0.00168 0.40673 D99 2.17981 0.00108 0.00000 0.01531 0.01564 2.19546 D100 -1.02630 -0.00578 0.00000 -0.05330 -0.05309 -1.07939 D101 0.05420 0.00058 0.00000 0.00030 0.00054 0.05474 D102 1.82560 0.00218 0.00000 0.01773 0.01786 1.84346 D103 -1.38051 -0.00468 0.00000 -0.05088 -0.05087 -1.43138 D104 1.36791 -0.00176 0.00000 -0.02118 -0.02100 1.34691 D105 3.13931 -0.00016 0.00000 -0.00375 -0.00367 3.13564 D106 -0.06680 -0.00702 0.00000 -0.07237 -0.07241 -0.13921 D107 -1.73343 0.00260 0.00000 0.02124 0.02135 -1.71208 D108 0.03797 0.00420 0.00000 0.03867 0.03867 0.07664 D109 3.11504 -0.00266 0.00000 -0.02994 -0.03006 3.08498 Item Value Threshold Converged? Maximum Force 0.012181 0.000450 NO RMS Force 0.003114 0.000300 NO Maximum Displacement 0.070659 0.001800 NO RMS Displacement 0.016132 0.001200 NO Predicted change in Energy=-1.535952D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.120686 -2.219522 1.407551 2 1 0 -0.819404 -2.667357 1.162821 3 1 0 0.141472 -1.160634 1.565235 4 6 0 1.242641 -2.985639 1.638228 5 6 0 2.475225 -2.450799 1.943585 6 1 0 1.168012 -4.049694 1.500079 7 1 0 3.325745 -3.085249 2.110522 8 1 0 2.606712 -1.404557 2.138909 9 6 0 2.621328 -2.119665 -0.208089 10 1 0 3.570112 -1.684386 0.025874 11 1 0 2.581720 -3.181401 -0.342714 12 6 0 1.512291 -1.338997 -0.449123 13 6 0 0.269165 -1.860186 -0.738105 14 1 0 1.606264 -0.273887 -0.333430 15 1 0 -0.570515 -1.213620 -0.914213 16 1 0 0.118844 -2.906734 -0.915642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069681 0.000000 3 H 1.070766 1.831783 0.000000 4 C 1.378017 2.139940 2.132731 0.000000 5 C 2.425836 3.392797 2.693340 1.377883 0.000000 6 H 2.110683 2.444263 3.066708 1.075578 2.112338 7 H 3.393532 4.272590 3.760462 2.138295 1.074141 8 H 2.716502 3.779640 2.542835 2.147369 1.072409 9 C 2.978838 3.744061 3.195952 2.461621 2.181902 10 H 3.754190 4.639691 3.794671 3.116099 2.337473 11 H 3.169436 3.754799 3.698456 2.399081 2.402557 12 C 2.481759 3.130448 2.443071 2.672298 2.808629 13 C 2.180598 2.334530 2.410613 2.803794 3.522355 14 H 3.003906 3.721737 2.556730 3.372426 3.267849 15 H 2.623011 2.547423 2.580193 3.597575 4.355934 16 H 2.422702 2.292949 3.033830 2.791307 3.733040 6 7 8 9 10 6 H 0.000000 7 H 2.441026 0.000000 8 H 3.078102 1.828261 0.000000 9 C 2.958881 2.608546 2.453568 0.000000 10 H 3.679409 2.523467 2.339094 1.069766 0.000000 11 H 2.479595 2.565382 3.052253 1.070969 1.831347 12 C 3.356456 3.590236 2.810688 1.377499 2.139987 13 C 3.257506 4.354094 3.734827 2.425060 3.392760 14 H 4.220254 4.102837 2.896856 2.110205 2.444444 15 H 4.110304 5.275686 4.410532 3.392255 4.272023 16 H 2.871030 4.412907 4.216195 2.717082 3.780455 11 12 13 14 15 11 H 0.000000 12 C 2.132945 0.000000 13 C 2.692555 1.378590 0.000000 14 H 3.066796 1.075489 2.113750 0.000000 15 H 3.759702 2.137782 1.074302 2.441061 0.000000 16 H 2.543510 2.148751 1.072091 3.079492 1.828074 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.081924 1.462075 0.285796 2 1 0 0.657414 2.214563 -0.210982 3 1 0 0.291789 1.276402 1.319248 4 6 0 -0.977318 0.839494 -0.338166 5 6 0 -1.736973 -0.142784 0.259007 6 1 0 -1.173024 1.080782 -1.367898 7 1 0 -2.551236 -0.606167 -0.266380 8 1 0 -1.622611 -0.397059 1.294539 9 6 0 -0.084591 -1.454198 -0.298240 10 1 0 -0.660919 -2.216441 0.182624 11 1 0 -0.302129 -1.240441 -1.324866 12 6 0 0.979833 -0.851037 0.334770 13 6 0 1.737483 0.145157 -0.243221 14 1 0 1.181880 -1.120102 1.356267 15 1 0 2.556428 0.592018 0.289478 16 1 0 1.620264 0.424198 -1.271703 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9806313 3.7206496 2.4874642 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.2494668767 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.576307984 A.U. after 13 cycles Convg = 0.1984D-08 -V/T = 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002065173 -0.006488073 -0.017790793 2 1 -0.005327119 -0.001330165 0.014851596 3 1 -0.005874354 -0.002740326 0.013325287 4 6 -0.023798598 -0.006073798 0.051326105 5 6 -0.010557901 0.000048937 -0.033789342 6 1 0.000956147 -0.000029201 0.000036190 7 1 -0.000897724 0.000895666 0.001521616 8 1 -0.003538573 -0.002452749 0.010097596 9 6 0.002925338 0.007700893 0.017729607 10 1 0.005342903 0.001089244 -0.014742603 11 1 0.006244276 0.002902558 -0.014102305 12 6 0.022259291 0.005215626 -0.049822834 13 6 0.010897983 0.000002864 0.033730228 14 1 -0.001095205 0.000046038 0.000152255 15 1 0.000666967 -0.001176752 -0.000980102 16 1 0.003861743 0.002389239 -0.011542501 ------------------------------------------------------------------- Cartesian Forces: Max 0.051326105 RMS 0.014961239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010419503 RMS 0.002507212 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.03121 0.00305 0.00497 0.00620 0.00766 Eigenvalues --- 0.00796 0.00919 0.00993 0.01014 0.01147 Eigenvalues --- 0.01179 0.01262 0.01305 0.01352 0.01369 Eigenvalues --- 0.01683 0.01750 0.02023 0.02445 0.02743 Eigenvalues --- 0.03166 0.03505 0.03626 0.04508 0.05741 Eigenvalues --- 0.05977 0.06438 0.07510 0.17331 0.22947 Eigenvalues --- 0.23211 0.26016 0.26377 0.28176 0.28497 Eigenvalues --- 0.29870 0.31120 0.31686 0.32114 0.33430 Eigenvalues --- 0.39061 0.39124 Eigenvectors required to have negative eigenvalues: R20 R5 R6 R24 D1 1 -0.28520 0.28141 0.22970 -0.22805 -0.18199 D92 D93 D2 R25 D33 1 -0.18177 -0.14265 -0.14097 -0.13351 0.13019 RFO step: Lambda0=8.319536477D-07 Lambda=-2.90054806D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.487 Iteration 1 RMS(Cart)= 0.01603115 RMS(Int)= 0.00035139 Iteration 2 RMS(Cart)= 0.00014024 RMS(Int)= 0.00025796 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00025796 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02140 -0.00126 0.00000 -0.00002 0.00018 2.02158 R2 2.02345 -0.00084 0.00000 -0.00075 -0.00098 2.02247 R3 2.60407 -0.00341 0.00000 -0.00207 -0.00226 2.60181 R4 4.68984 0.00955 0.00000 0.08691 0.08675 4.77660 R5 4.12073 -0.00057 0.00000 -0.03090 -0.03084 4.08989 R6 4.95677 -0.00195 0.00000 -0.03932 -0.03961 4.91716 R7 4.57824 0.00104 0.00000 0.00094 0.00104 4.57928 R8 4.41162 0.00694 0.00000 0.06209 0.06196 4.47359 R9 4.61674 0.00970 0.00000 0.10691 0.10685 4.72358 R10 4.55540 -0.00037 0.00000 -0.00487 -0.00505 4.55035 R11 2.60382 -0.00358 0.00000 -0.00267 -0.00170 2.60212 R12 2.03255 -0.00004 0.00000 -0.00009 -0.00009 2.03246 R13 4.65179 0.00981 0.00000 0.09062 0.09045 4.74224 R14 4.53361 0.01042 0.00000 0.11215 0.11214 4.64574 R15 5.04991 0.00802 0.00000 0.07708 0.07723 5.12714 R16 5.29840 -0.00469 0.00000 -0.03728 -0.03757 5.26083 R17 5.27481 -0.00162 0.00000 -0.01254 -0.01218 5.26263 R18 2.02983 0.00026 0.00000 0.00096 0.00108 2.03091 R19 2.02656 -0.00035 0.00000 -0.00051 -0.00040 2.02616 R20 4.12320 -0.00061 0.00000 -0.02911 -0.02903 4.09416 R21 4.41718 0.00689 0.00000 0.06286 0.06272 4.47990 R22 4.54018 -0.00017 0.00000 -0.00210 -0.00231 4.53786 R23 5.30754 -0.00462 0.00000 -0.03789 -0.03811 5.26943 R24 4.92944 -0.00175 0.00000 -0.03516 -0.03544 4.89400 R25 4.63657 0.00053 0.00000 -0.00378 -0.00370 4.63287 R26 5.31143 -0.00203 0.00000 -0.01755 -0.01724 5.29420 R27 2.02156 -0.00116 0.00000 -0.00006 0.00012 2.02169 R28 2.02384 -0.00068 0.00000 -0.00075 -0.00100 2.02284 R29 2.60310 -0.00320 0.00000 -0.00215 -0.00236 2.60074 R30 2.60516 -0.00376 0.00000 -0.00240 -0.00152 2.60364 R31 2.03238 -0.00003 0.00000 -0.00012 -0.00012 2.03226 R32 2.03014 0.00025 0.00000 0.00103 0.00117 2.03131 R33 2.02596 -0.00045 0.00000 -0.00065 -0.00048 2.02548 A1 2.05417 -0.00006 0.00000 -0.00083 -0.00163 2.05254 A2 2.11892 -0.00012 0.00000 -0.00123 -0.00182 2.11710 A3 2.06029 0.00222 0.00000 0.03767 0.03762 2.09791 A4 1.29372 0.00344 0.00000 0.03821 0.03849 1.33220 A5 1.22514 0.00380 0.00000 0.04832 0.04834 1.27348 A6 2.10520 -0.00018 0.00000 -0.00382 -0.00421 2.10100 A7 1.32454 0.00028 0.00000 0.01166 0.01171 1.33625 A8 2.00616 0.00000 0.00000 0.01273 0.01265 2.01881 A9 2.18453 -0.00068 0.00000 -0.00001 -0.00003 2.18450 A10 0.86254 -0.00159 0.00000 -0.00426 -0.00446 0.85808 A11 0.90672 -0.00154 0.00000 -0.01039 -0.01053 0.89618 A12 0.73740 -0.00027 0.00000 0.00315 0.00307 0.74048 A13 2.15271 -0.00128 0.00000 -0.00761 -0.00812 2.14458 A14 2.06236 0.00026 0.00000 0.00266 0.00254 2.06490 A15 1.70607 -0.00044 0.00000 -0.00147 -0.00153 1.70455 A16 1.94077 -0.00114 0.00000 -0.00970 -0.00972 1.93104 A17 2.06523 0.00075 0.00000 0.00190 0.00172 2.06696 A18 1.92048 -0.00495 0.00000 -0.04309 -0.04336 1.87713 A19 2.15549 -0.00505 0.00000 -0.05007 -0.05024 2.10525 A20 1.86559 0.00033 0.00000 0.00371 0.00368 1.86927 A21 1.42220 0.00146 0.00000 0.01340 0.01326 1.43546 A22 2.11328 -0.00019 0.00000 0.00157 0.00148 2.11476 A23 1.83812 0.00087 0.00000 0.01042 0.01045 1.84857 A24 1.45304 0.00072 0.00000 0.00837 0.00844 1.46147 A25 0.94906 -0.00195 0.00000 -0.00539 -0.00562 0.94344 A26 1.08072 -0.00183 0.00000 -0.01025 -0.01040 1.07032 A27 0.86188 -0.00252 0.00000 -0.01898 -0.01878 0.84310 A28 1.07779 -0.00228 0.00000 -0.01028 -0.01043 1.06736 A29 1.01403 -0.00197 0.00000 -0.01319 -0.01330 1.00073 A30 0.80729 -0.00077 0.00000 -0.00507 -0.00532 0.80197 A31 2.11004 -0.00090 0.00000 -0.00331 -0.00375 2.10629 A32 2.12790 0.00178 0.00000 -0.00034 -0.00145 2.12645 A33 1.94386 0.00435 0.00000 0.04559 0.04550 1.98935 A34 2.03852 -0.00150 0.00000 -0.00369 -0.00416 2.03436 A35 1.52106 -0.00066 0.00000 -0.00680 -0.00671 1.51434 A36 1.50393 -0.00054 0.00000 -0.00339 -0.00344 1.50049 A37 2.26229 -0.00088 0.00000 -0.00130 -0.00155 2.26074 A38 1.34089 0.00089 0.00000 0.01787 0.01782 1.35871 A39 2.05393 0.00049 0.00000 0.01293 0.01287 2.06680 A40 0.79291 -0.00102 0.00000 -0.00557 -0.00584 0.78707 A41 0.83911 -0.00064 0.00000 0.00130 0.00094 0.84005 A42 0.82967 -0.00020 0.00000 0.00330 0.00315 0.83282 A43 0.86892 -0.00156 0.00000 -0.00496 -0.00515 0.86377 A44 0.90426 -0.00146 0.00000 -0.00992 -0.01008 0.89418 A45 2.06671 0.00221 0.00000 0.03699 0.03693 2.10364 A46 0.73661 -0.00024 0.00000 0.00287 0.00280 0.73941 A47 1.28358 0.00341 0.00000 0.03823 0.03850 1.32208 A48 1.32302 0.00032 0.00000 0.01218 0.01221 1.33523 A49 2.19287 -0.00072 0.00000 -0.00166 -0.00165 2.19122 A50 1.24241 0.00373 0.00000 0.04722 0.04725 1.28966 A51 1.99212 0.00017 0.00000 0.01347 0.01339 2.00551 A52 2.05294 -0.00023 0.00000 -0.00077 -0.00160 2.05134 A53 2.11967 -0.00010 0.00000 -0.00083 -0.00138 2.11830 A54 2.10606 -0.00003 0.00000 -0.00395 -0.00430 2.10177 A55 0.94525 -0.00192 0.00000 -0.00509 -0.00531 0.93994 A56 1.07151 -0.00174 0.00000 -0.00912 -0.00928 1.06223 A57 1.69055 -0.00041 0.00000 0.00010 0.00004 1.69059 A58 1.89641 0.00022 0.00000 0.00201 0.00199 1.89840 A59 0.85573 -0.00255 0.00000 -0.01834 -0.01817 0.83756 A60 1.06884 -0.00227 0.00000 -0.00967 -0.00982 1.05901 A61 1.00153 -0.00193 0.00000 -0.01190 -0.01203 0.98950 A62 1.92714 -0.00114 0.00000 -0.00803 -0.00807 1.91907 A63 1.45859 0.00131 0.00000 0.01111 0.01098 1.46957 A64 0.80333 -0.00071 0.00000 -0.00448 -0.00473 0.79860 A65 2.13534 -0.00028 0.00000 0.00041 0.00031 2.13566 A66 1.91568 -0.00491 0.00000 -0.04273 -0.04301 1.87267 A67 1.84464 0.00084 0.00000 0.00963 0.00968 1.85432 A68 2.13568 -0.00491 0.00000 -0.04866 -0.04884 2.08684 A69 1.46060 0.00066 0.00000 0.00769 0.00775 1.46835 A70 2.15127 -0.00139 0.00000 -0.00779 -0.00829 2.14298 A71 2.06246 0.00027 0.00000 0.00253 0.00243 2.06489 A72 2.06661 0.00086 0.00000 0.00227 0.00208 2.06870 A73 0.79204 -0.00100 0.00000 -0.00513 -0.00541 0.78663 A74 0.84060 -0.00071 0.00000 0.00116 0.00080 0.84141 A75 1.96113 0.00430 0.00000 0.04517 0.04509 2.00622 A76 1.54791 -0.00079 0.00000 -0.00870 -0.00862 1.53929 A77 1.29942 0.00117 0.00000 0.02145 0.02141 1.32083 A78 0.82990 -0.00029 0.00000 0.00339 0.00324 0.83314 A79 1.51134 -0.00059 0.00000 -0.00464 -0.00471 1.50663 A80 2.01982 0.00074 0.00000 0.01662 0.01657 2.03639 A81 2.28087 -0.00106 0.00000 -0.00294 -0.00319 2.27769 A82 2.10788 -0.00110 0.00000 -0.00386 -0.00427 2.10361 A83 2.12963 0.00200 0.00000 -0.00016 -0.00133 2.12830 A84 2.03842 -0.00155 0.00000 -0.00376 -0.00429 2.03414 D1 3.13058 -0.00107 0.00000 -0.00292 -0.00280 3.12778 D2 0.07198 0.00270 0.00000 0.04080 0.04082 0.11280 D3 2.06028 0.00291 0.00000 0.04532 0.04523 2.10551 D4 1.67030 0.00394 0.00000 0.05270 0.05245 1.72275 D5 -0.11960 -0.00511 0.00000 -0.06799 -0.06785 -0.18745 D6 3.10499 -0.00134 0.00000 -0.02427 -0.02423 3.08076 D7 -1.18990 -0.00113 0.00000 -0.01975 -0.01982 -1.20972 D8 -1.57988 -0.00011 0.00000 -0.01237 -0.01260 -1.59248 D9 1.52171 -0.00529 0.00000 -0.05473 -0.05484 1.46687 D10 -1.53689 -0.00152 0.00000 -0.01101 -0.01122 -1.54811 D11 0.45141 -0.00132 0.00000 -0.00650 -0.00681 0.44460 D12 0.06143 -0.00029 0.00000 0.00089 0.00040 0.06184 D13 -2.58063 -0.00026 0.00000 0.00015 0.00032 -2.58031 D14 -3.01095 -0.00092 0.00000 -0.00588 -0.00575 -3.01670 D15 -2.11566 -0.00048 0.00000 -0.00568 -0.00571 -2.12137 D16 2.02332 -0.00066 0.00000 -0.00928 -0.00916 2.01416 D17 -3.10751 -0.00023 0.00000 0.00055 0.00049 -3.10702 D18 2.74536 -0.00089 0.00000 -0.00548 -0.00558 2.73978 D19 -2.64254 -0.00046 0.00000 -0.00527 -0.00553 -2.64808 D20 1.49644 -0.00064 0.00000 -0.00887 -0.00899 1.48746 D21 -2.13991 0.00074 0.00000 0.01160 0.01165 -2.12826 D22 -2.57023 0.00009 0.00000 0.00557 0.00558 -2.56465 D23 -1.67495 0.00052 0.00000 0.00577 0.00563 -1.66932 D24 2.46404 0.00034 0.00000 0.00217 0.00218 2.46622 D25 1.03483 -0.00212 0.00000 -0.02279 -0.02288 1.01195 D26 -3.13535 0.00009 0.00000 0.00405 0.00396 -3.13139 D27 0.13457 0.00610 0.00000 0.07412 0.07400 0.20856 D28 -1.39171 0.00173 0.00000 0.02457 0.02445 -1.36726 D29 -0.07688 -0.00371 0.00000 -0.03971 -0.03967 -0.11655 D30 -3.09015 0.00231 0.00000 0.03037 0.03036 -3.05979 D31 1.66676 -0.00207 0.00000 -0.01918 -0.01919 1.64757 D32 -2.18988 -0.00125 0.00000 -0.01874 -0.01906 -2.20894 D33 1.08004 0.00476 0.00000 0.05133 0.05097 1.13101 D34 -0.44624 0.00039 0.00000 0.00178 0.00142 -0.44481 D35 -1.84574 -0.00184 0.00000 -0.01857 -0.01879 -1.86452 D36 1.42418 0.00418 0.00000 0.05151 0.05125 1.47543 D37 -0.10209 -0.00019 0.00000 0.00196 0.00170 -0.10040 D38 2.63474 0.00043 0.00000 0.00494 0.00523 2.63997 D39 1.66934 -0.00053 0.00000 -0.00560 -0.00546 1.66388 D40 2.13812 0.00054 0.00000 0.00631 0.00634 2.14447 D41 -1.50821 0.00064 0.00000 0.00854 0.00867 -1.49954 D42 -2.47360 -0.00033 0.00000 -0.00201 -0.00203 -2.47563 D43 -2.00482 0.00075 0.00000 0.00991 0.00978 -1.99504 D44 3.08183 0.00020 0.00000 -0.00078 -0.00067 3.08116 D45 2.11644 -0.00076 0.00000 -0.01132 -0.01137 2.10507 D46 2.58522 0.00031 0.00000 0.00060 0.00044 2.58566 D47 -2.77310 0.00086 0.00000 0.00563 0.00576 -2.76734 D48 2.54469 -0.00011 0.00000 -0.00492 -0.00494 2.53975 D49 3.01347 0.00097 0.00000 0.00700 0.00687 3.02034 D50 2.40197 0.00109 0.00000 0.00815 0.00814 2.41012 D51 -2.46521 0.00072 0.00000 0.00815 0.00799 -2.45722 D52 -3.12215 -0.00010 0.00000 -0.00118 -0.00118 -3.12333 D53 3.13264 0.00008 0.00000 0.00030 0.00030 3.13294 D54 -1.73455 -0.00029 0.00000 0.00031 0.00015 -1.73440 D55 -2.39149 -0.00111 0.00000 -0.00902 -0.00902 -2.40051 D56 1.70512 0.00047 0.00000 0.00124 0.00139 1.70651 D57 3.12112 0.00011 0.00000 0.00125 0.00124 3.12236 D58 2.46418 -0.00071 0.00000 -0.00808 -0.00792 2.45625 D59 -2.59893 -0.00115 0.00000 -0.01392 -0.01372 -2.61265 D60 -1.50472 -0.00205 0.00000 -0.02387 -0.02377 -1.52849 D61 -1.97252 -0.00256 0.00000 -0.02906 -0.02901 -2.00153 D62 1.44014 0.00050 0.00000 0.00421 0.00431 1.44445 D63 2.53435 -0.00040 0.00000 -0.00574 -0.00573 2.52861 D64 2.06655 -0.00092 0.00000 -0.01093 -0.01098 2.05557 D65 -3.09701 0.00002 0.00000 0.00091 0.00086 -3.09615 D66 -2.00280 -0.00088 0.00000 -0.00904 -0.00919 -2.01198 D67 -2.47059 -0.00139 0.00000 -0.01423 -0.01444 -2.48503 D68 2.68373 0.00064 0.00000 0.00895 0.00871 2.69243 D69 -2.50525 -0.00026 0.00000 -0.00100 -0.00134 -2.50659 D70 -2.97304 -0.00078 0.00000 -0.00619 -0.00659 -2.97963 D71 -0.95886 -0.00091 0.00000 0.00852 0.00800 -0.95086 D72 -1.95340 -0.00269 0.00000 -0.02174 -0.02193 -1.97533 D73 2.47704 0.00138 0.00000 0.01350 0.01374 2.49079 D74 2.97647 0.00080 0.00000 0.00587 0.00630 2.98277 D75 2.00914 0.00236 0.00000 0.02705 0.02702 2.03616 D76 -2.02685 0.00082 0.00000 0.00878 0.00886 -2.01799 D77 3.06851 0.00000 0.00000 -0.00038 -0.00031 3.06820 D78 -2.71525 -0.00058 0.00000 -0.00801 -0.00776 -2.72300 D79 2.60061 0.00098 0.00000 0.01317 0.01297 2.61358 D80 -1.43538 -0.00056 0.00000 -0.00510 -0.00519 -1.44057 D81 1.97207 0.00101 0.00000 0.01026 0.01041 1.98248 D82 2.47150 0.00043 0.00000 0.00264 0.00296 2.47446 D83 1.50416 0.00199 0.00000 0.02382 0.02369 1.52785 D84 -2.53182 0.00045 0.00000 0.00554 0.00553 -2.52629 D85 2.06428 -0.00145 0.00000 -0.00064 -0.00120 2.06308 D86 -0.48312 0.00135 0.00000 0.00747 0.00777 -0.47535 D87 -0.10256 0.00040 0.00000 0.00101 0.00145 -0.10111 D88 -1.52709 0.00516 0.00000 0.05395 0.05406 -1.47303 D89 1.53209 0.00145 0.00000 0.01092 0.01113 1.54322 D90 -2.08384 -0.00284 0.00000 -0.04378 -0.04371 -2.12754 D91 -1.70328 -0.00379 0.00000 -0.05023 -0.05002 -1.75330 D92 -3.12781 0.00097 0.00000 0.00271 0.00259 -3.12522 D93 -0.06862 -0.00274 0.00000 -0.04032 -0.04035 -0.10897 D94 1.16211 0.00131 0.00000 0.02031 0.02038 1.18249 D95 1.54267 0.00036 0.00000 0.01385 0.01406 1.55674 D96 0.11814 0.00511 0.00000 0.06679 0.06668 0.18481 D97 -3.10586 0.00140 0.00000 0.02376 0.02374 -3.08212 D98 0.40673 -0.00019 0.00000 -0.00112 -0.00071 0.40602 D99 2.19546 0.00120 0.00000 0.01720 0.01755 2.21301 D100 -1.07939 -0.00490 0.00000 -0.05429 -0.05391 -1.13330 D101 0.05474 0.00044 0.00000 -0.00026 -0.00002 0.05472 D102 1.84346 0.00183 0.00000 0.01806 0.01824 1.86170 D103 -1.43138 -0.00427 0.00000 -0.05343 -0.05322 -1.48461 D104 1.34691 -0.00154 0.00000 -0.02261 -0.02246 1.32445 D105 3.13564 -0.00015 0.00000 -0.00429 -0.00420 3.13144 D106 -0.13921 -0.00624 0.00000 -0.07578 -0.07567 -0.21487 D107 -1.71208 0.00221 0.00000 0.02050 0.02055 -1.69154 D108 0.07664 0.00360 0.00000 0.03882 0.03881 0.11545 D109 3.08498 -0.00250 0.00000 -0.03267 -0.03266 3.05232 Item Value Threshold Converged? Maximum Force 0.010420 0.000450 NO RMS Force 0.002507 0.000300 NO Maximum Displacement 0.069037 0.001800 NO RMS Displacement 0.016042 0.001200 NO Predicted change in Energy=-1.295708D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.100868 -2.226645 1.412870 2 1 0 -0.845931 -2.676526 1.199341 3 1 0 0.120046 -1.171006 1.588036 4 6 0 1.218515 -2.993147 1.655714 5 6 0 2.455740 -2.448609 1.918071 6 1 0 1.145507 -4.057928 1.522748 7 1 0 3.307034 -3.080659 2.093622 8 1 0 2.580610 -1.405590 2.132839 9 6 0 2.641453 -2.111826 -0.214058 10 1 0 3.596660 -1.675080 -0.010658 11 1 0 2.603983 -3.170567 -0.367362 12 6 0 1.535938 -1.331685 -0.465618 13 6 0 0.288698 -1.862574 -0.712282 14 1 0 1.627547 -0.266043 -0.353565 15 1 0 -0.552333 -1.218680 -0.895374 16 1 0 0.145964 -2.905762 -0.912837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069773 0.000000 3 H 1.070245 1.830515 0.000000 4 C 1.376820 2.137864 2.128711 0.000000 5 C 2.418660 3.386672 2.682658 1.376981 0.000000 6 H 2.111147 2.445136 3.064335 1.075531 2.112556 7 H 3.387073 4.267338 3.749571 2.135728 1.074712 8 H 2.709540 3.771986 2.531050 2.145528 1.072197 9 C 3.019048 3.805053 3.238853 2.509487 2.166537 10 H 3.814607 4.712071 3.859632 3.188993 2.370663 11 H 3.213378 3.821065 3.740557 2.458422 2.401333 12 C 2.527666 3.202184 2.499612 2.713165 2.788463 13 C 2.164278 2.367320 2.407939 2.783911 3.458072 14 H 3.048770 3.786824 2.619414 3.411980 3.257273 15 H 2.602049 2.568920 2.573265 3.576687 4.298453 16 H 2.423252 2.344718 3.043750 2.784862 3.682131 6 7 8 9 10 6 H 0.000000 7 H 2.439908 0.000000 8 H 3.076788 1.826222 0.000000 9 C 3.006935 2.589792 2.451611 0.000000 10 H 3.746659 2.547063 2.387376 1.069832 0.000000 11 H 2.546974 2.561016 3.060506 1.070439 1.830062 12 C 3.396827 3.570070 2.801568 1.376250 2.138103 13 C 3.247931 4.297345 3.681902 2.417810 3.386745 14 H 4.258086 4.090411 2.896394 2.110540 2.445481 15 H 4.097720 5.224536 4.361232 3.385583 4.266752 16 H 2.873786 4.365976 4.177818 2.710367 3.773037 11 12 13 14 15 11 H 0.000000 12 C 2.128817 0.000000 13 C 2.681484 1.377786 0.000000 14 H 3.064291 1.075426 2.114262 0.000000 15 H 3.748465 2.135026 1.074922 2.439867 0.000000 16 H 2.531703 2.147033 1.071838 3.078310 1.825972 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030608 1.484900 0.282101 2 1 0 0.552001 2.280857 -0.206794 3 1 0 0.240042 1.317675 1.318246 4 6 0 -1.014492 0.831355 -0.331314 5 6 0 -1.697501 -0.207174 0.261168 6 1 0 -1.230820 1.066622 -1.358260 7 1 0 -2.502475 -0.698762 -0.253968 8 1 0 -1.579629 -0.441502 1.300785 9 6 0 -0.033005 -1.477939 -0.294254 10 1 0 -0.555484 -2.282987 0.178455 11 1 0 -0.250604 -1.283930 -1.324230 12 6 0 1.016931 -0.841934 0.327998 13 6 0 1.697753 0.209637 -0.245563 14 1 0 1.239768 -1.103284 1.347106 15 1 0 2.507051 0.686236 0.277263 16 1 0 1.578395 0.466006 -1.279423 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8559495 3.7896205 2.4817096 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.0266274893 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.589257559 A.U. after 12 cycles Convg = 0.7266D-08 -V/T = 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002177452 -0.004423035 -0.018848000 2 1 -0.004678404 -0.000930651 0.012594934 3 1 -0.005441496 -0.001904404 0.011749676 4 6 -0.018612912 -0.004985384 0.042313381 5 6 -0.007445273 -0.000559107 -0.029294934 6 1 0.000772985 -0.000059434 0.000242006 7 1 -0.000863525 0.001185167 0.001118754 8 1 -0.003014350 -0.002133973 0.008536129 9 6 0.002883232 0.005571206 0.018626202 10 1 0.004666687 0.000769256 -0.012514174 11 1 0.005714116 0.002051851 -0.012333581 12 6 0.017636544 0.004216437 -0.040980815 13 6 0.007533242 0.000539376 0.029310207 14 1 -0.000943970 0.000071565 -0.000055989 15 1 0.000645554 -0.001485268 -0.000625647 16 1 0.003325022 0.002076397 -0.009838148 ------------------------------------------------------------------- Cartesian Forces: Max 0.042313381 RMS 0.012659929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008664202 RMS 0.002028151 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03115 0.00305 0.00576 0.00621 0.00766 Eigenvalues --- 0.00795 0.00924 0.00992 0.01013 0.01146 Eigenvalues --- 0.01197 0.01260 0.01291 0.01346 0.01367 Eigenvalues --- 0.01678 0.01748 0.02017 0.02441 0.02672 Eigenvalues --- 0.03156 0.03493 0.03619 0.04496 0.05691 Eigenvalues --- 0.05952 0.06388 0.07459 0.17266 0.22914 Eigenvalues --- 0.23169 0.25990 0.26351 0.28143 0.28427 Eigenvalues --- 0.29750 0.31085 0.31650 0.31996 0.33336 Eigenvalues --- 0.39061 0.39122 Eigenvectors required to have negative eigenvalues: R20 R5 R6 R24 D1 1 -0.28657 0.28293 0.23102 -0.22918 -0.18032 D92 D93 D2 R25 R10 1 -0.18029 -0.14216 -0.14056 -0.13288 0.13102 RFO step: Lambda0=2.975449317D-08 Lambda=-2.33030939D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.508 Iteration 1 RMS(Cart)= 0.01590540 RMS(Int)= 0.00037653 Iteration 2 RMS(Cart)= 0.00014997 RMS(Int)= 0.00028205 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00028205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02158 -0.00067 0.00000 0.00095 0.00116 2.02274 R2 2.02247 -0.00039 0.00000 0.00012 -0.00006 2.02241 R3 2.60181 -0.00165 0.00000 0.00070 0.00050 2.60231 R4 4.77660 0.00745 0.00000 0.08047 0.08031 4.85691 R5 4.08989 -0.00103 0.00000 -0.03687 -0.03685 4.05304 R6 4.91716 -0.00213 0.00000 -0.04447 -0.04480 4.87236 R7 4.57928 0.00059 0.00000 -0.00109 -0.00091 4.57838 R8 4.47359 0.00541 0.00000 0.05781 0.05765 4.53123 R9 4.72358 0.00811 0.00000 0.10786 0.10777 4.83135 R10 4.55035 -0.00027 0.00000 -0.00500 -0.00518 4.54516 R11 2.60212 -0.00211 0.00000 0.00009 0.00107 2.60318 R12 2.03246 -0.00002 0.00000 -0.00009 -0.00009 2.03237 R13 4.74224 0.00767 0.00000 0.08429 0.08412 4.82637 R14 4.64574 0.00866 0.00000 0.11382 0.11379 4.75953 R15 5.12714 0.00644 0.00000 0.07396 0.07408 5.20122 R16 5.26083 -0.00341 0.00000 -0.03843 -0.03878 5.22205 R17 5.26263 -0.00108 0.00000 -0.01085 -0.01038 5.25225 R18 2.03091 0.00012 0.00000 0.00059 0.00073 2.03165 R19 2.02616 -0.00017 0.00000 0.00000 0.00011 2.02627 R20 4.09416 -0.00104 0.00000 -0.03650 -0.03646 4.05770 R21 4.47990 0.00540 0.00000 0.05838 0.05820 4.53810 R22 4.53786 -0.00011 0.00000 -0.00296 -0.00318 4.53469 R23 5.26943 -0.00342 0.00000 -0.04004 -0.04032 5.22911 R24 4.89400 -0.00194 0.00000 -0.04109 -0.04140 4.85259 R25 4.63287 0.00018 0.00000 -0.00725 -0.00708 4.62579 R26 5.29420 -0.00147 0.00000 -0.01700 -0.01659 5.27760 R27 2.02169 -0.00062 0.00000 0.00089 0.00111 2.02280 R28 2.02284 -0.00030 0.00000 0.00008 -0.00011 2.02273 R29 2.60074 -0.00154 0.00000 0.00087 0.00065 2.60138 R30 2.60364 -0.00215 0.00000 0.00009 0.00095 2.60458 R31 2.03226 -0.00002 0.00000 -0.00009 -0.00009 2.03217 R32 2.03131 0.00010 0.00000 0.00061 0.00078 2.03209 R33 2.02548 -0.00024 0.00000 -0.00006 0.00011 2.02559 A1 2.05254 -0.00018 0.00000 -0.00364 -0.00461 2.04793 A2 2.11710 -0.00012 0.00000 -0.00271 -0.00337 2.11372 A3 2.09791 0.00213 0.00000 0.03919 0.03915 2.13706 A4 1.33220 0.00290 0.00000 0.03922 0.03951 1.37172 A5 1.27348 0.00332 0.00000 0.04930 0.04936 1.32284 A6 2.10100 -0.00025 0.00000 -0.00395 -0.00443 2.09657 A7 1.33625 0.00045 0.00000 0.01388 0.01394 1.35019 A8 2.01881 0.00030 0.00000 0.01566 0.01557 2.03438 A9 2.18450 -0.00044 0.00000 0.00151 0.00149 2.18600 A10 0.85808 -0.00106 0.00000 -0.00336 -0.00357 0.85451 A11 0.89618 -0.00116 0.00000 -0.01014 -0.01031 0.88587 A12 0.74048 -0.00010 0.00000 0.00365 0.00356 0.74404 A13 2.14458 -0.00094 0.00000 -0.00792 -0.00850 2.13609 A14 2.06490 0.00019 0.00000 0.00218 0.00206 2.06696 A15 1.70455 -0.00025 0.00000 -0.00181 -0.00188 1.70267 A16 1.93104 -0.00083 0.00000 -0.00991 -0.00998 1.92107 A17 2.06696 0.00041 0.00000 0.00096 0.00081 2.06776 A18 1.87713 -0.00388 0.00000 -0.04290 -0.04315 1.83398 A19 2.10525 -0.00409 0.00000 -0.05051 -0.05069 2.05455 A20 1.86927 0.00026 0.00000 0.00423 0.00420 1.87347 A21 1.43546 0.00108 0.00000 0.01313 0.01303 1.44848 A22 2.11476 -0.00006 0.00000 0.00216 0.00207 2.11683 A23 1.84857 0.00078 0.00000 0.01105 0.01108 1.85965 A24 1.46147 0.00065 0.00000 0.00900 0.00908 1.47056 A25 0.94344 -0.00123 0.00000 -0.00421 -0.00446 0.93898 A26 1.07032 -0.00127 0.00000 -0.00970 -0.00988 1.06044 A27 0.84310 -0.00175 0.00000 -0.01726 -0.01713 0.82597 A28 1.06736 -0.00149 0.00000 -0.00881 -0.00900 1.05836 A29 1.00073 -0.00140 0.00000 -0.01259 -0.01272 0.98801 A30 0.80197 -0.00063 0.00000 -0.00571 -0.00598 0.79599 A31 2.10629 -0.00064 0.00000 -0.00333 -0.00383 2.10246 A32 2.12645 0.00082 0.00000 -0.00453 -0.00575 2.12071 A33 1.98935 0.00361 0.00000 0.04599 0.04589 2.03525 A34 2.03436 -0.00101 0.00000 -0.00408 -0.00460 2.02976 A35 1.51434 -0.00055 0.00000 -0.00587 -0.00578 1.50856 A36 1.50049 -0.00042 0.00000 -0.00318 -0.00323 1.49726 A37 2.26074 -0.00051 0.00000 0.00008 -0.00017 2.26057 A38 1.35871 0.00090 0.00000 0.01935 0.01938 1.37809 A39 2.06680 0.00058 0.00000 0.01487 0.01487 2.08168 A40 0.78707 -0.00073 0.00000 -0.00554 -0.00583 0.78124 A41 0.84005 -0.00032 0.00000 0.00173 0.00137 0.84141 A42 0.83282 0.00002 0.00000 0.00429 0.00413 0.83695 A43 0.86377 -0.00106 0.00000 -0.00397 -0.00417 0.85960 A44 0.89418 -0.00111 0.00000 -0.00952 -0.00972 0.88446 A45 2.10364 0.00212 0.00000 0.03915 0.03911 2.14275 A46 0.73941 -0.00008 0.00000 0.00357 0.00349 0.74291 A47 1.32208 0.00290 0.00000 0.03989 0.04018 1.36226 A48 1.33523 0.00049 0.00000 0.01459 0.01464 1.34987 A49 2.19122 -0.00051 0.00000 -0.00005 -0.00004 2.19118 A50 1.28966 0.00327 0.00000 0.04859 0.04865 1.33831 A51 2.00551 0.00042 0.00000 0.01687 0.01679 2.02230 A52 2.05134 -0.00028 0.00000 -0.00334 -0.00439 2.04695 A53 2.11830 -0.00010 0.00000 -0.00241 -0.00306 2.11524 A54 2.10177 -0.00016 0.00000 -0.00422 -0.00465 2.09711 A55 0.93994 -0.00120 0.00000 -0.00383 -0.00407 0.93587 A56 1.06223 -0.00120 0.00000 -0.00849 -0.00867 1.05356 A57 1.69059 -0.00019 0.00000 -0.00025 -0.00032 1.69027 A58 1.89840 0.00015 0.00000 0.00220 0.00218 1.90058 A59 0.83756 -0.00175 0.00000 -0.01666 -0.01655 0.82101 A60 1.05901 -0.00147 0.00000 -0.00806 -0.00825 1.05077 A61 0.98950 -0.00134 0.00000 -0.01116 -0.01132 0.97818 A62 1.91907 -0.00078 0.00000 -0.00827 -0.00834 1.91073 A63 1.46957 0.00094 0.00000 0.01055 0.01046 1.48003 A64 0.79860 -0.00058 0.00000 -0.00498 -0.00525 0.79335 A65 2.13566 -0.00015 0.00000 0.00068 0.00058 2.13624 A66 1.87267 -0.00385 0.00000 -0.04200 -0.04228 1.83039 A67 1.85432 0.00074 0.00000 0.01009 0.01015 1.86447 A68 2.08684 -0.00397 0.00000 -0.04843 -0.04863 2.03821 A69 1.46835 0.00060 0.00000 0.00806 0.00815 1.47650 A70 2.14298 -0.00101 0.00000 -0.00783 -0.00839 2.13460 A71 2.06489 0.00019 0.00000 0.00200 0.00191 2.06680 A72 2.06870 0.00049 0.00000 0.00117 0.00100 2.06970 A73 0.78663 -0.00071 0.00000 -0.00527 -0.00555 0.78108 A74 0.84141 -0.00036 0.00000 0.00144 0.00109 0.84250 A75 2.00622 0.00356 0.00000 0.04497 0.04489 2.05111 A76 1.53929 -0.00066 0.00000 -0.00813 -0.00806 1.53124 A77 1.32083 0.00115 0.00000 0.02313 0.02317 1.34400 A78 0.83314 -0.00003 0.00000 0.00421 0.00406 0.83720 A79 1.50663 -0.00048 0.00000 -0.00460 -0.00466 1.50197 A80 2.03639 0.00081 0.00000 0.01855 0.01858 2.05497 A81 2.27769 -0.00066 0.00000 -0.00199 -0.00224 2.27544 A82 2.10361 -0.00076 0.00000 -0.00356 -0.00402 2.09959 A83 2.12830 0.00093 0.00000 -0.00465 -0.00590 2.12240 A84 2.03414 -0.00103 0.00000 -0.00422 -0.00479 2.02935 D1 3.12778 -0.00070 0.00000 -0.00209 -0.00197 3.12581 D2 0.11280 0.00246 0.00000 0.04250 0.04250 0.15530 D3 2.10551 0.00268 0.00000 0.04725 0.04712 2.15263 D4 1.72275 0.00337 0.00000 0.05368 0.05343 1.77617 D5 -0.18745 -0.00451 0.00000 -0.07302 -0.07286 -0.26031 D6 3.08076 -0.00135 0.00000 -0.02844 -0.02839 3.05237 D7 -1.20972 -0.00113 0.00000 -0.02369 -0.02376 -1.23349 D8 -1.59248 -0.00044 0.00000 -0.01726 -0.01746 -1.60994 D9 1.46687 -0.00436 0.00000 -0.05582 -0.05594 1.41093 D10 -1.54811 -0.00120 0.00000 -0.01124 -0.01147 -1.55958 D11 0.44460 -0.00098 0.00000 -0.00649 -0.00685 0.43775 D12 0.06184 -0.00029 0.00000 -0.00006 -0.00054 0.06129 D13 -2.58031 -0.00009 0.00000 0.00129 0.00147 -2.57884 D14 -3.01670 -0.00061 0.00000 -0.00489 -0.00473 -3.02142 D15 -2.12137 -0.00044 0.00000 -0.00603 -0.00605 -2.12741 D16 2.01416 -0.00062 0.00000 -0.00896 -0.00882 2.00534 D17 -3.10702 -0.00007 0.00000 0.00083 0.00076 -3.10626 D18 2.73978 -0.00059 0.00000 -0.00534 -0.00544 2.73434 D19 -2.64808 -0.00043 0.00000 -0.00649 -0.00676 -2.65484 D20 1.48746 -0.00060 0.00000 -0.00941 -0.00954 1.47792 D21 -2.12826 0.00078 0.00000 0.01225 0.01229 -2.11597 D22 -2.56465 0.00026 0.00000 0.00608 0.00609 -2.55856 D23 -1.66932 0.00042 0.00000 0.00493 0.00477 -1.66455 D24 2.46622 0.00025 0.00000 0.00200 0.00199 2.46821 D25 1.01195 -0.00175 0.00000 -0.02265 -0.02281 0.98914 D26 -3.13139 0.00009 0.00000 0.00416 0.00406 -3.12733 D27 0.20856 0.00526 0.00000 0.07748 0.07722 0.28578 D28 -1.36726 0.00151 0.00000 0.02648 0.02636 -1.34090 D29 -0.11655 -0.00309 0.00000 -0.04039 -0.04034 -0.15689 D30 -3.05979 0.00208 0.00000 0.03293 0.03282 -3.02697 D31 1.64757 -0.00167 0.00000 -0.01807 -0.01804 1.62953 D32 -2.20894 -0.00127 0.00000 -0.02107 -0.02139 -2.23033 D33 1.13101 0.00390 0.00000 0.05225 0.05177 1.18278 D34 -0.44481 0.00015 0.00000 0.00125 0.00091 -0.44391 D35 -1.86452 -0.00157 0.00000 -0.01994 -0.02017 -1.88469 D36 1.47543 0.00360 0.00000 0.05339 0.05299 1.52842 D37 -0.10040 -0.00015 0.00000 0.00238 0.00213 -0.09827 D38 2.63997 0.00043 0.00000 0.00617 0.00648 2.64645 D39 1.66388 -0.00043 0.00000 -0.00494 -0.00477 1.65911 D40 2.14447 0.00049 0.00000 0.00629 0.00630 2.15077 D41 -1.49954 0.00061 0.00000 0.00927 0.00942 -1.49012 D42 -2.47563 -0.00024 0.00000 -0.00183 -0.00184 -2.47747 D43 -1.99504 0.00067 0.00000 0.00939 0.00924 -1.98581 D44 3.08116 0.00008 0.00000 -0.00076 -0.00063 3.08053 D45 2.10507 -0.00078 0.00000 -0.01186 -0.01188 2.09319 D46 2.58566 0.00014 0.00000 -0.00063 -0.00081 2.58485 D47 -2.76734 0.00060 0.00000 0.00571 0.00585 -2.76150 D48 2.53975 -0.00025 0.00000 -0.00539 -0.00541 2.53434 D49 3.02034 0.00066 0.00000 0.00584 0.00566 3.02601 D50 2.41012 0.00076 0.00000 0.00715 0.00715 2.41727 D51 -2.45722 0.00055 0.00000 0.00728 0.00714 -2.45008 D52 -3.12333 -0.00008 0.00000 -0.00128 -0.00127 -3.12460 D53 3.13294 0.00004 0.00000 0.00033 0.00033 3.13327 D54 -1.73440 -0.00017 0.00000 0.00046 0.00032 -1.73408 D55 -2.40051 -0.00080 0.00000 -0.00810 -0.00809 -2.40860 D56 1.70651 0.00030 0.00000 0.00130 0.00142 1.70794 D57 3.12236 0.00009 0.00000 0.00143 0.00141 3.12378 D58 2.45625 -0.00055 0.00000 -0.00713 -0.00700 2.44926 D59 -2.61265 -0.00094 0.00000 -0.01433 -0.01417 -2.62682 D60 -1.52849 -0.00175 0.00000 -0.02501 -0.02496 -1.55345 D61 -2.00153 -0.00215 0.00000 -0.02980 -0.02980 -2.03134 D62 1.44445 0.00042 0.00000 0.00353 0.00364 1.44809 D63 2.52861 -0.00040 0.00000 -0.00715 -0.00715 2.52146 D64 2.05557 -0.00080 0.00000 -0.01194 -0.01199 2.04358 D65 -3.09615 0.00000 0.00000 0.00053 0.00050 -3.09565 D66 -2.01198 -0.00081 0.00000 -0.01015 -0.01029 -2.02227 D67 -2.48503 -0.00121 0.00000 -0.01494 -0.01513 -2.50016 D68 2.69243 0.00050 0.00000 0.00808 0.00787 2.70031 D69 -2.50659 -0.00031 0.00000 -0.00260 -0.00292 -2.50950 D70 -2.97963 -0.00071 0.00000 -0.00739 -0.00776 -2.98739 D71 -0.95086 -0.00041 0.00000 0.00994 0.00940 -0.94146 D72 -1.97533 -0.00206 0.00000 -0.01989 -0.02020 -1.99552 D73 2.49079 0.00120 0.00000 0.01417 0.01442 2.50520 D74 2.98277 0.00073 0.00000 0.00694 0.00734 2.99011 D75 2.03616 0.00199 0.00000 0.02736 0.02739 2.06354 D76 -2.01799 0.00070 0.00000 0.00944 0.00954 -2.00845 D77 3.06820 0.00003 0.00000 0.00026 0.00031 3.06851 D78 -2.72300 -0.00044 0.00000 -0.00698 -0.00676 -2.72977 D79 2.61358 0.00082 0.00000 0.01344 0.01328 2.62685 D80 -1.44057 -0.00047 0.00000 -0.00448 -0.00457 -1.44514 D81 1.98248 0.00092 0.00000 0.01155 0.01170 1.99418 D82 2.47446 0.00045 0.00000 0.00432 0.00463 2.47909 D83 1.52785 0.00171 0.00000 0.02474 0.02467 1.55253 D84 -2.52629 0.00042 0.00000 0.00682 0.00682 -2.51947 D85 2.06308 -0.00096 0.00000 -0.00028 -0.00089 2.06219 D86 -0.47535 0.00103 0.00000 0.00769 0.00802 -0.46733 D87 -0.10111 0.00040 0.00000 0.00212 0.00256 -0.09854 D88 -1.47303 0.00427 0.00000 0.05466 0.05478 -1.41825 D89 1.54322 0.00116 0.00000 0.01096 0.01119 1.55440 D90 -2.12754 -0.00261 0.00000 -0.04627 -0.04617 -2.17371 D91 -1.75330 -0.00325 0.00000 -0.05183 -0.05162 -1.80492 D92 -3.12522 0.00062 0.00000 0.00070 0.00060 -3.12462 D93 -0.10897 -0.00249 0.00000 -0.04300 -0.04300 -0.15197 D94 1.18249 0.00125 0.00000 0.02471 0.02479 1.20727 D95 1.55674 0.00062 0.00000 0.01914 0.01933 1.57606 D96 0.18481 0.00449 0.00000 0.07168 0.07155 0.25636 D97 -3.08212 0.00138 0.00000 0.02798 0.02795 -3.05417 D98 0.40602 -0.00001 0.00000 -0.00027 0.00012 0.40614 D99 2.21301 0.00120 0.00000 0.01913 0.01948 2.23249 D100 -1.13330 -0.00404 0.00000 -0.05474 -0.05424 -1.18754 D101 0.05472 0.00032 0.00000 -0.00056 -0.00032 0.05440 D102 1.86170 0.00153 0.00000 0.01884 0.01904 1.88075 D103 -1.48461 -0.00370 0.00000 -0.05503 -0.05468 -1.53928 D104 1.32445 -0.00135 0.00000 -0.02414 -0.02399 1.30046 D105 3.13144 -0.00014 0.00000 -0.00473 -0.00463 3.12680 D106 -0.21487 -0.00537 0.00000 -0.07861 -0.07835 -0.29323 D107 -1.69154 0.00179 0.00000 0.01960 0.01961 -1.67192 D108 0.11545 0.00300 0.00000 0.03900 0.03897 0.15442 D109 3.05232 -0.00224 0.00000 -0.03487 -0.03475 3.01758 Item Value Threshold Converged? Maximum Force 0.008664 0.000450 NO RMS Force 0.002028 0.000300 NO Maximum Displacement 0.067321 0.001800 NO RMS Displacement 0.015919 0.001200 NO Predicted change in Energy=-1.073319D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.080810 -2.232575 1.415668 2 1 0 -0.872349 -2.684792 1.234774 3 1 0 0.096499 -1.180454 1.610995 4 6 0 1.195074 -2.999899 1.672548 5 6 0 2.437630 -2.446711 1.890879 6 1 0 1.123310 -4.065453 1.545612 7 1 0 3.289517 -3.075932 2.075843 8 1 0 2.554688 -1.407273 2.126679 9 6 0 2.661880 -2.105189 -0.217135 10 1 0 3.623135 -1.666334 -0.046283 11 1 0 2.628503 -3.160640 -0.392146 12 6 0 1.558752 -1.325198 -0.481201 13 6 0 0.306958 -1.864711 -0.685190 14 1 0 1.648171 -0.258983 -0.373361 15 1 0 -0.535406 -1.224070 -0.875845 16 1 0 0.173125 -2.904112 -0.910346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070390 0.000000 3 H 1.070214 1.828454 0.000000 4 C 1.377083 2.136627 2.126273 0.000000 5 C 2.413769 3.382767 2.676310 1.377545 0.000000 6 H 2.112613 2.446528 3.062979 1.075485 2.113521 7 H 3.382733 4.263978 3.742230 2.134272 1.075101 8 H 2.703097 3.764589 2.521918 2.142718 1.072257 9 C 3.056828 3.864551 3.283044 2.554003 2.147242 10 H 3.873758 4.784114 3.926808 3.260101 2.401459 11 H 3.258871 3.889636 3.787448 2.518635 2.399652 12 C 2.570167 3.271593 2.556643 2.752366 2.767125 13 C 2.144777 2.397824 2.405196 2.763391 3.393319 14 H 3.090682 3.850152 2.682250 3.450169 3.245949 15 H 2.578340 2.588813 2.566239 3.555620 4.241291 16 H 2.422772 2.396385 3.055165 2.779370 3.630986 6 7 8 9 10 6 H 0.000000 7 H 2.439825 0.000000 8 H 3.074476 1.824000 0.000000 9 C 3.052395 2.567882 2.447864 0.000000 10 H 3.813008 2.569374 2.435252 1.070418 0.000000 11 H 2.615187 2.556381 3.069890 1.070383 1.828077 12 C 3.436071 3.549520 2.792788 1.376593 2.137103 13 C 3.238236 4.240992 3.628793 2.412998 3.382985 14 H 4.295015 4.077722 2.896644 2.111987 2.447060 15 H 4.085126 5.174155 4.312469 3.381258 4.263477 16 H 2.878072 4.319576 4.139552 2.704204 3.765803 11 12 13 14 15 11 H 0.000000 12 C 2.126299 0.000000 13 C 2.674860 1.378286 0.000000 14 H 3.062845 1.075379 2.115290 0.000000 15 H 3.740934 2.133416 1.075336 2.439650 0.000000 16 H 2.522542 2.144084 1.071897 3.075845 1.823663 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039435 1.504491 0.277534 2 1 0 0.412772 2.346930 -0.203653 3 1 0 0.169770 1.361643 1.317335 4 6 0 -1.062881 0.806415 -0.323802 5 6 0 -1.651329 -0.292137 0.263178 6 1 0 -1.303719 1.031383 -1.347547 7 1 0 -2.439757 -0.822181 -0.240087 8 1 0 -1.528626 -0.502606 1.307391 9 6 0 0.037012 -1.498357 -0.289261 10 1 0 -0.415911 -2.349581 0.175578 11 1 0 -0.180850 -1.330353 -1.323684 12 6 0 1.065189 -0.815791 0.320627 13 6 0 1.651600 0.294394 -0.247953 14 1 0 1.312784 -1.064794 1.337059 15 1 0 2.443922 0.811256 0.263348 16 1 0 1.528681 0.524215 -1.287681 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7504766 3.8544802 2.4762535 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8187891146 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.599959335 A.U. after 11 cycles Convg = 0.8154D-08 -V/T = 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001801373 -0.002945621 -0.018160814 2 1 -0.003771453 -0.000513607 0.010171219 3 1 -0.004847457 -0.001360980 0.009978106 4 6 -0.013779236 -0.003606662 0.033577746 5 6 -0.005365988 -0.000917775 -0.024519808 6 1 0.000532297 -0.000079459 0.000395839 7 1 -0.000769979 0.001310982 0.000824995 8 1 -0.002295937 -0.001881305 0.006902439 9 6 0.002357063 0.003955667 0.017918908 10 1 0.003737430 0.000428324 -0.010109393 11 1 0.005063108 0.001493558 -0.010424798 12 6 0.013226675 0.003007776 -0.032424065 13 6 0.005274075 0.000785092 0.024493584 14 1 -0.000717395 0.000085218 -0.000205502 15 1 0.000578957 -0.001602100 -0.000387372 16 1 0.002579214 0.001840892 -0.008031084 ------------------------------------------------------------------- Cartesian Forces: Max 0.033577746 RMS 0.010350826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006923740 RMS 0.001600750 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03106 0.00305 0.00614 0.00647 0.00766 Eigenvalues --- 0.00793 0.00933 0.00990 0.01011 0.01144 Eigenvalues --- 0.01208 0.01256 0.01286 0.01341 0.01364 Eigenvalues --- 0.01672 0.01745 0.02009 0.02433 0.02641 Eigenvalues --- 0.03142 0.03479 0.03608 0.04481 0.05615 Eigenvalues --- 0.05918 0.06324 0.07389 0.17175 0.22872 Eigenvalues --- 0.23113 0.25954 0.26311 0.28084 0.28339 Eigenvalues --- 0.29588 0.31038 0.31593 0.31825 0.33210 Eigenvalues --- 0.39060 0.39119 Eigenvectors required to have negative eigenvalues: R20 R5 R6 R24 D92 1 -0.28801 0.28469 0.23245 -0.23020 -0.17860 D1 D93 D2 R10 R25 1 -0.17850 -0.14136 -0.14002 0.13233 -0.13207 RFO step: Lambda0=7.064829501D-08 Lambda=-1.77123357D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.543 Iteration 1 RMS(Cart)= 0.01568687 RMS(Int)= 0.00040511 Iteration 2 RMS(Cart)= 0.00016282 RMS(Int)= 0.00030871 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00030871 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02274 -0.00033 0.00000 0.00167 0.00191 2.02466 R2 2.02241 -0.00012 0.00000 0.00083 0.00072 2.02313 R3 2.60231 -0.00060 0.00000 0.00281 0.00259 2.60490 R4 4.85691 0.00551 0.00000 0.07296 0.07280 4.92971 R5 4.05304 -0.00125 0.00000 -0.04347 -0.04347 4.00957 R6 4.87236 -0.00209 0.00000 -0.04955 -0.04991 4.82245 R7 4.57838 0.00029 0.00000 -0.00352 -0.00330 4.57507 R8 4.53123 0.00400 0.00000 0.05199 0.05179 4.58302 R9 4.83135 0.00650 0.00000 0.10869 0.10857 4.93993 R10 4.54516 -0.00020 0.00000 -0.00477 -0.00495 4.54021 R11 2.60318 -0.00124 0.00000 0.00218 0.00315 2.60633 R12 2.03237 0.00000 0.00000 -0.00005 -0.00005 2.03232 R13 4.82637 0.00569 0.00000 0.07699 0.07680 4.90316 R14 4.75953 0.00692 0.00000 0.11577 0.11570 4.87523 R15 5.20122 0.00495 0.00000 0.07041 0.07050 5.27172 R16 5.22205 -0.00247 0.00000 -0.03990 -0.04029 5.18176 R17 5.25225 -0.00063 0.00000 -0.00813 -0.00756 5.24468 R18 2.03165 0.00002 0.00000 0.00033 0.00048 2.03212 R19 2.02627 -0.00007 0.00000 0.00043 0.00055 2.02682 R20 4.05770 -0.00125 0.00000 -0.04430 -0.04428 4.01342 R21 4.53810 0.00401 0.00000 0.05210 0.05188 4.58998 R22 4.53469 -0.00007 0.00000 -0.00323 -0.00345 4.53123 R23 5.22911 -0.00253 0.00000 -0.04242 -0.04274 5.18637 R24 4.85259 -0.00191 0.00000 -0.04652 -0.04686 4.80574 R25 4.62579 -0.00005 0.00000 -0.01129 -0.01108 4.61472 R26 5.27760 -0.00100 0.00000 -0.01565 -0.01516 5.26244 R27 2.02280 -0.00030 0.00000 0.00162 0.00188 2.02467 R28 2.02273 -0.00008 0.00000 0.00077 0.00067 2.02340 R29 2.60138 -0.00055 0.00000 0.00310 0.00286 2.60425 R30 2.60458 -0.00118 0.00000 0.00202 0.00285 2.60743 R31 2.03217 0.00000 0.00000 -0.00003 -0.00003 2.03214 R32 2.03209 -0.00001 0.00000 0.00031 0.00050 2.03259 R33 2.02559 -0.00012 0.00000 0.00045 0.00062 2.02621 A1 2.04793 -0.00031 0.00000 -0.00710 -0.00827 2.03966 A2 2.11372 -0.00014 0.00000 -0.00440 -0.00516 2.10857 A3 2.13706 0.00188 0.00000 0.04029 0.04027 2.17733 A4 1.37172 0.00235 0.00000 0.03993 0.04023 1.41194 A5 1.32284 0.00275 0.00000 0.04950 0.04959 1.37243 A6 2.09657 -0.00026 0.00000 -0.00433 -0.00493 2.09164 A7 1.35019 0.00052 0.00000 0.01653 0.01661 1.36681 A8 2.03438 0.00046 0.00000 0.01909 0.01901 2.05339 A9 2.18600 -0.00025 0.00000 0.00335 0.00333 2.18933 A10 0.85451 -0.00069 0.00000 -0.00257 -0.00280 0.85171 A11 0.88587 -0.00086 0.00000 -0.00963 -0.00983 0.87604 A12 0.74404 -0.00001 0.00000 0.00392 0.00382 0.74786 A13 2.13609 -0.00070 0.00000 -0.00840 -0.00906 2.12702 A14 2.06696 0.00012 0.00000 0.00148 0.00136 2.06832 A15 1.70267 -0.00016 0.00000 -0.00255 -0.00263 1.70004 A16 1.92107 -0.00061 0.00000 -0.01069 -0.01079 1.91028 A17 2.06776 0.00020 0.00000 0.00029 0.00017 2.06794 A18 1.83398 -0.00295 0.00000 -0.04256 -0.04280 1.79118 A19 2.05455 -0.00319 0.00000 -0.05060 -0.05078 2.00377 A20 1.87347 0.00021 0.00000 0.00502 0.00499 1.87846 A21 1.44848 0.00078 0.00000 0.01326 0.01319 1.46167 A22 2.11683 0.00001 0.00000 0.00281 0.00272 2.11955 A23 1.85965 0.00066 0.00000 0.01161 0.01163 1.87129 A24 1.47056 0.00057 0.00000 0.00966 0.00976 1.48032 A25 0.93898 -0.00075 0.00000 -0.00323 -0.00349 0.93549 A26 1.06044 -0.00088 0.00000 -0.00903 -0.00922 1.05121 A27 0.82597 -0.00118 0.00000 -0.01590 -0.01583 0.81015 A28 1.05836 -0.00095 0.00000 -0.00770 -0.00792 1.05044 A29 0.98801 -0.00097 0.00000 -0.01192 -0.01208 0.97593 A30 0.79599 -0.00052 0.00000 -0.00627 -0.00654 0.78945 A31 2.10246 -0.00046 0.00000 -0.00374 -0.00433 2.09814 A32 2.12071 0.00023 0.00000 -0.00798 -0.00927 2.11144 A33 2.03525 0.00287 0.00000 0.04632 0.04623 2.08147 A34 2.02976 -0.00071 0.00000 -0.00547 -0.00606 2.02370 A35 1.50856 -0.00041 0.00000 -0.00441 -0.00433 1.50423 A36 1.49726 -0.00031 0.00000 -0.00257 -0.00261 1.49465 A37 2.26057 -0.00025 0.00000 0.00177 0.00153 2.26210 A38 1.37809 0.00084 0.00000 0.02031 0.02039 1.39848 A39 2.08168 0.00059 0.00000 0.01652 0.01656 2.09824 A40 0.78124 -0.00052 0.00000 -0.00565 -0.00596 0.77527 A41 0.84141 -0.00013 0.00000 0.00205 0.00169 0.84310 A42 0.83695 0.00014 0.00000 0.00505 0.00487 0.84183 A43 0.85960 -0.00072 0.00000 -0.00319 -0.00341 0.85619 A44 0.88446 -0.00083 0.00000 -0.00895 -0.00919 0.87527 A45 2.14275 0.00185 0.00000 0.04059 0.04055 2.18330 A46 0.74291 0.00000 0.00000 0.00403 0.00394 0.74685 A47 1.36226 0.00237 0.00000 0.04108 0.04138 1.40364 A48 1.34987 0.00056 0.00000 0.01745 0.01752 1.36739 A49 2.19118 -0.00032 0.00000 0.00184 0.00185 2.19303 A50 1.33831 0.00271 0.00000 0.04892 0.04901 1.38732 A51 2.02230 0.00056 0.00000 0.02084 0.02077 2.04307 A52 2.04695 -0.00035 0.00000 -0.00673 -0.00802 2.03893 A53 2.11524 -0.00013 0.00000 -0.00424 -0.00500 2.11024 A54 2.09711 -0.00021 0.00000 -0.00467 -0.00521 2.09190 A55 0.93587 -0.00074 0.00000 -0.00277 -0.00301 0.93286 A56 1.05356 -0.00082 0.00000 -0.00771 -0.00791 1.04565 A57 1.69027 -0.00010 0.00000 -0.00092 -0.00101 1.68926 A58 1.90058 0.00010 0.00000 0.00247 0.00245 1.90303 A59 0.82101 -0.00117 0.00000 -0.01528 -0.01523 0.80578 A60 1.05077 -0.00092 0.00000 -0.00676 -0.00698 1.04379 A61 0.97818 -0.00092 0.00000 -0.01032 -0.01050 0.96768 A62 1.91073 -0.00055 0.00000 -0.00897 -0.00908 1.90165 A63 1.48003 0.00065 0.00000 0.01017 0.01011 1.49015 A64 0.79335 -0.00049 0.00000 -0.00544 -0.00572 0.78763 A65 2.13624 -0.00008 0.00000 0.00084 0.00074 2.13698 A66 1.83039 -0.00293 0.00000 -0.04126 -0.04153 1.78886 A67 1.86447 0.00063 0.00000 0.01046 0.01053 1.87500 A68 2.03821 -0.00310 0.00000 -0.04790 -0.04811 1.99010 A69 1.47650 0.00052 0.00000 0.00842 0.00852 1.48502 A70 2.13460 -0.00074 0.00000 -0.00813 -0.00877 2.12583 A71 2.06680 0.00012 0.00000 0.00134 0.00125 2.06805 A72 2.06970 0.00025 0.00000 0.00035 0.00021 2.06991 A73 0.78108 -0.00051 0.00000 -0.00551 -0.00581 0.77527 A74 0.84250 -0.00015 0.00000 0.00165 0.00131 0.84381 A75 2.05111 0.00281 0.00000 0.04468 0.04461 2.09572 A76 1.53124 -0.00052 0.00000 -0.00718 -0.00711 1.52413 A77 1.34400 0.00105 0.00000 0.02451 0.02459 1.36859 A78 0.83720 0.00011 0.00000 0.00483 0.00466 0.84186 A79 1.50197 -0.00037 0.00000 -0.00426 -0.00432 1.49766 A80 2.05497 0.00080 0.00000 0.02044 0.02050 2.07547 A81 2.27544 -0.00037 0.00000 -0.00084 -0.00110 2.27435 A82 2.09959 -0.00052 0.00000 -0.00367 -0.00418 2.09542 A83 2.12240 0.00027 0.00000 -0.00824 -0.00955 2.11286 A84 2.02935 -0.00073 0.00000 -0.00567 -0.00631 2.02304 D1 3.12581 -0.00043 0.00000 -0.00162 -0.00152 3.12429 D2 0.15530 0.00212 0.00000 0.04381 0.04378 0.19907 D3 2.15263 0.00231 0.00000 0.04876 0.04858 2.20121 D4 1.77617 0.00276 0.00000 0.05435 0.05409 1.83026 D5 -0.26031 -0.00384 0.00000 -0.07885 -0.07865 -0.33895 D6 3.05237 -0.00129 0.00000 -0.03342 -0.03335 3.01901 D7 -1.23349 -0.00110 0.00000 -0.02847 -0.02855 -1.26203 D8 -1.60994 -0.00065 0.00000 -0.02288 -0.02304 -1.63298 D9 1.41093 -0.00348 0.00000 -0.05704 -0.05715 1.35378 D10 -1.55958 -0.00093 0.00000 -0.01161 -0.01186 -1.57144 D11 0.43775 -0.00074 0.00000 -0.00666 -0.00705 0.43070 D12 0.06129 -0.00028 0.00000 -0.00106 -0.00154 0.05975 D13 -2.57884 0.00002 0.00000 0.00243 0.00263 -2.57620 D14 -3.02142 -0.00038 0.00000 -0.00365 -0.00346 -3.02488 D15 -2.12741 -0.00039 0.00000 -0.00646 -0.00645 -2.13386 D16 2.00534 -0.00052 0.00000 -0.00841 -0.00826 1.99708 D17 -3.10626 0.00002 0.00000 0.00101 0.00092 -3.10534 D18 2.73434 -0.00038 0.00000 -0.00507 -0.00517 2.72917 D19 -2.65484 -0.00039 0.00000 -0.00787 -0.00816 -2.66300 D20 1.47792 -0.00052 0.00000 -0.00983 -0.00997 1.46795 D21 -2.11597 0.00072 0.00000 0.01236 0.01237 -2.10360 D22 -2.55856 0.00031 0.00000 0.00628 0.00628 -2.55227 D23 -1.66455 0.00030 0.00000 0.00348 0.00329 -1.66125 D24 2.46821 0.00017 0.00000 0.00152 0.00149 2.46969 D25 0.98914 -0.00139 0.00000 -0.02276 -0.02299 0.96616 D26 -3.12733 0.00008 0.00000 0.00414 0.00404 -3.12329 D27 0.28578 0.00434 0.00000 0.08052 0.08014 0.36592 D28 -1.34090 0.00129 0.00000 0.02887 0.02874 -1.31216 D29 -0.15689 -0.00248 0.00000 -0.04120 -0.04114 -0.19803 D30 -3.02697 0.00178 0.00000 0.03518 0.03497 -2.99200 D31 1.62953 -0.00127 0.00000 -0.01647 -0.01643 1.61311 D32 -2.23033 -0.00119 0.00000 -0.02369 -0.02399 -2.25433 D33 1.18278 0.00306 0.00000 0.05268 0.05212 1.23489 D34 -0.44391 0.00002 0.00000 0.00104 0.00072 -0.44319 D35 -1.88469 -0.00132 0.00000 -0.02190 -0.02212 -1.90681 D36 1.52842 0.00294 0.00000 0.05448 0.05399 1.58241 D37 -0.09827 -0.00011 0.00000 0.00283 0.00259 -0.09568 D38 2.64645 0.00041 0.00000 0.00770 0.00805 2.65450 D39 1.65911 -0.00030 0.00000 -0.00359 -0.00339 1.65572 D40 2.15077 0.00042 0.00000 0.00630 0.00630 2.15707 D41 -1.49012 0.00054 0.00000 0.00998 0.01014 -1.47998 D42 -2.47747 -0.00017 0.00000 -0.00131 -0.00130 -2.47876 D43 -1.98581 0.00056 0.00000 0.00857 0.00839 -1.97741 D44 3.08053 0.00001 0.00000 -0.00044 -0.00029 3.08024 D45 2.09319 -0.00070 0.00000 -0.01173 -0.01173 2.08145 D46 2.58485 0.00003 0.00000 -0.00185 -0.00204 2.58280 D47 -2.76150 0.00041 0.00000 0.00584 0.00597 -2.75552 D48 2.53434 -0.00030 0.00000 -0.00545 -0.00547 2.52888 D49 3.02601 0.00042 0.00000 0.00444 0.00422 3.03023 D50 2.41727 0.00051 0.00000 0.00591 0.00590 2.42317 D51 -2.45008 0.00041 0.00000 0.00660 0.00650 -2.44358 D52 -3.12460 -0.00007 0.00000 -0.00147 -0.00146 -3.12606 D53 3.13327 0.00002 0.00000 0.00034 0.00034 3.13361 D54 -1.73408 -0.00008 0.00000 0.00104 0.00094 -1.73314 D55 -2.40860 -0.00055 0.00000 -0.00704 -0.00702 -2.41562 D56 1.70794 0.00017 0.00000 0.00097 0.00104 1.70898 D57 3.12378 0.00007 0.00000 0.00166 0.00164 3.12542 D58 2.44926 -0.00040 0.00000 -0.00642 -0.00632 2.44294 D59 -2.62682 -0.00075 0.00000 -0.01496 -0.01483 -2.64165 D60 -1.55345 -0.00146 0.00000 -0.02635 -0.02634 -1.57978 D61 -2.03134 -0.00174 0.00000 -0.03038 -0.03041 -2.06175 D62 1.44809 0.00032 0.00000 0.00248 0.00260 1.45069 D63 2.52146 -0.00039 0.00000 -0.00891 -0.00891 2.51255 D64 2.04358 -0.00067 0.00000 -0.01294 -0.01299 2.03058 D65 -3.09565 -0.00001 0.00000 0.00017 0.00014 -3.09551 D66 -2.02227 -0.00072 0.00000 -0.01122 -0.01137 -2.03364 D67 -2.50016 -0.00100 0.00000 -0.01525 -0.01545 -2.51561 D68 2.70031 0.00037 0.00000 0.00722 0.00705 2.70736 D69 -2.50950 -0.00034 0.00000 -0.00417 -0.00446 -2.51396 D70 -2.98739 -0.00062 0.00000 -0.00820 -0.00854 -2.99593 D71 -0.94146 -0.00013 0.00000 0.01064 0.01007 -0.93138 D72 -1.99552 -0.00151 0.00000 -0.01807 -0.01849 -2.01402 D73 2.50520 0.00100 0.00000 0.01455 0.01480 2.52000 D74 2.99011 0.00064 0.00000 0.00772 0.00810 2.99821 D75 2.06354 0.00162 0.00000 0.02746 0.02754 2.09108 D76 -2.00845 0.00058 0.00000 0.00998 0.01008 -1.99837 D77 3.06851 0.00005 0.00000 0.00101 0.00105 3.06956 D78 -2.72977 -0.00031 0.00000 -0.00582 -0.00565 -2.73542 D79 2.62685 0.00067 0.00000 0.01393 0.01379 2.64064 D80 -1.44514 -0.00037 0.00000 -0.00356 -0.00367 -1.44881 D81 1.99418 0.00081 0.00000 0.01296 0.01311 2.00730 D82 2.47909 0.00045 0.00000 0.00613 0.00641 2.48551 D83 1.55253 0.00143 0.00000 0.02587 0.02586 1.57838 D84 -2.51947 0.00039 0.00000 0.00839 0.00839 -2.51108 D85 2.06219 -0.00065 0.00000 -0.00090 -0.00158 2.06061 D86 -0.46733 0.00079 0.00000 0.00817 0.00853 -0.45880 D87 -0.09854 0.00038 0.00000 0.00341 0.00384 -0.09470 D88 -1.41825 0.00341 0.00000 0.05560 0.05573 -1.36251 D89 1.55440 0.00090 0.00000 0.01106 0.01131 1.56571 D90 -2.17371 -0.00225 0.00000 -0.04800 -0.04785 -2.22156 D91 -1.80492 -0.00266 0.00000 -0.05276 -0.05253 -1.85745 D92 -3.12462 0.00038 0.00000 -0.00057 -0.00065 -3.12527 D93 -0.15197 -0.00214 0.00000 -0.04510 -0.04507 -0.19704 D94 1.20727 0.00120 0.00000 0.03007 0.03014 1.23742 D95 1.57606 0.00079 0.00000 0.02531 0.02545 1.60152 D96 0.25636 0.00382 0.00000 0.07750 0.07734 0.33371 D97 -3.05417 0.00131 0.00000 0.03297 0.03292 -3.02125 D98 0.40614 0.00009 0.00000 0.00048 0.00086 0.40700 D99 2.23249 0.00111 0.00000 0.02133 0.02167 2.25416 D100 -1.18754 -0.00318 0.00000 -0.05478 -0.05419 -1.24173 D101 0.05440 0.00024 0.00000 -0.00060 -0.00035 0.05405 D102 1.88075 0.00127 0.00000 0.02025 0.02045 1.90120 D103 -1.53928 -0.00302 0.00000 -0.05586 -0.05540 -1.59468 D104 1.30046 -0.00115 0.00000 -0.02594 -0.02579 1.27467 D105 3.12680 -0.00012 0.00000 -0.00509 -0.00498 3.12182 D106 -0.29323 -0.00442 0.00000 -0.08120 -0.08084 -0.37407 D107 -1.67192 0.00138 0.00000 0.01858 0.01858 -1.65334 D108 0.15442 0.00241 0.00000 0.03943 0.03939 0.19381 D109 3.01758 -0.00189 0.00000 -0.03668 -0.03646 2.98112 Item Value Threshold Converged? Maximum Force 0.006924 0.000450 NO RMS Force 0.001601 0.000300 NO Maximum Displacement 0.064327 0.001800 NO RMS Displacement 0.015702 0.001200 NO Predicted change in Energy=-8.511801D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.061120 -2.237361 1.415694 2 1 0 -0.897768 -2.692131 1.268650 3 1 0 0.071108 -1.189372 1.634300 4 6 0 1.172541 -3.005659 1.688825 5 6 0 2.420703 -2.445015 1.862021 6 1 0 1.101419 -4.072046 1.568934 7 1 0 3.272802 -3.071176 2.057554 8 1 0 2.529836 -1.409802 2.120445 9 6 0 2.682005 -2.099614 -0.217157 10 1 0 3.648574 -1.658090 -0.080323 11 1 0 2.655128 -3.151104 -0.417464 12 6 0 1.580557 -1.319708 -0.495978 13 6 0 0.324131 -1.866831 -0.656856 14 1 0 1.668063 -0.252877 -0.392934 15 1 0 -0.519402 -1.229861 -0.855932 16 1 0 0.199482 -2.901680 -0.908290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071403 0.000000 3 H 1.070593 1.825022 0.000000 4 C 1.378456 2.135656 2.124860 0.000000 5 C 2.410386 3.380149 2.673779 1.379212 0.000000 6 H 2.114658 2.447670 3.061965 1.075460 2.115098 7 H 3.379665 4.261420 3.737804 2.133389 1.075353 8 H 2.697422 3.757445 2.516003 2.138996 1.072548 9 C 3.090990 3.920903 3.327645 2.594643 2.123809 10 H 3.929815 4.853679 3.994733 3.328148 2.428913 11 H 3.305189 3.959383 3.838657 2.579859 2.397825 12 C 2.608690 3.337597 2.614098 2.789673 2.744507 13 C 2.121775 2.425228 2.402575 2.742070 3.327859 14 H 3.129150 3.910795 2.745354 3.486700 3.233691 15 H 2.551929 2.606768 2.559608 3.534391 4.184266 16 H 2.421025 2.446822 3.068101 2.775367 3.580082 6 7 8 9 10 6 H 0.000000 7 H 2.440368 0.000000 8 H 3.071170 1.821021 0.000000 9 C 3.094974 2.543086 2.442004 0.000000 10 H 3.877529 2.590084 2.481251 1.071411 0.000000 11 H 2.684758 2.552180 3.080392 1.070736 1.824743 12 C 3.474018 3.528719 2.784765 1.378108 2.136344 13 C 3.228202 4.184869 3.575949 2.409791 3.380515 14 H 4.330828 4.064836 2.897966 2.114099 2.448422 15 H 4.072475 5.124417 4.264862 3.378388 4.261100 16 H 2.884421 4.274372 4.102376 2.698869 3.758760 11 12 13 14 15 11 H 0.000000 12 C 2.124824 0.000000 13 C 2.672117 1.379794 0.000000 14 H 3.061800 1.075362 2.116756 0.000000 15 H 3.736452 2.132479 1.075598 2.440055 0.000000 16 H 2.516609 2.140095 1.072226 3.072211 1.820581 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.149248 1.515773 0.272158 2 1 0 0.205335 2.409119 -0.201243 3 1 0 0.059507 1.406113 1.316459 4 6 0 -1.131355 0.747417 -0.315410 5 6 0 -1.589633 -0.416893 0.264755 6 1 0 -1.402765 0.953544 -1.335440 7 1 0 -2.345077 -1.004753 -0.225253 8 1 0 -1.460311 -0.598984 1.313792 9 6 0 0.146541 -1.510485 -0.283260 10 1 0 -0.207821 -2.412375 0.173842 11 1 0 -0.071523 -1.377887 -1.323136 12 6 0 1.133501 -0.755392 0.312497 13 6 0 1.590167 0.418749 -0.250245 14 1 0 1.412085 -0.982906 1.325923 15 1 0 2.348985 0.995585 0.248119 16 1 0 1.461747 0.617526 -1.296029 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6690282 3.9123306 2.4719099 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6612615212 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.608418597 A.U. after 12 cycles Convg = 0.7755D-08 -V/T = 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001208614 -0.001840301 -0.015852396 2 1 -0.002740328 -0.000149276 0.007559265 3 1 -0.004065476 -0.000981011 0.007958311 4 6 -0.009326718 -0.002196984 0.024960135 5 6 -0.003762338 -0.001076871 -0.019243721 6 1 0.000288839 -0.000089145 0.000484429 7 1 -0.000619184 0.001264632 0.000626963 8 1 -0.001485692 -0.001614297 0.005174152 9 6 0.001633281 0.002632036 0.015682484 10 1 0.002687331 0.000133929 -0.007497271 11 1 0.004247006 0.001107850 -0.008310276 12 6 0.009040857 0.001809969 -0.024026140 13 6 0.003569717 0.000836986 0.019113950 14 1 -0.000469202 0.000089326 -0.000287934 15 1 0.000475120 -0.001521215 -0.000255321 16 1 0.001735401 0.001594371 -0.006086631 ------------------------------------------------------------------- Cartesian Forces: Max 0.024960135 RMS 0.007945480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005181005 RMS 0.001190577 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03094 0.00305 0.00615 0.00688 0.00765 Eigenvalues --- 0.00791 0.00943 0.00990 0.01008 0.01141 Eigenvalues --- 0.01208 0.01252 0.01300 0.01337 0.01363 Eigenvalues --- 0.01666 0.01741 0.01999 0.02423 0.02636 Eigenvalues --- 0.03123 0.03461 0.03593 0.04462 0.05515 Eigenvalues --- 0.05872 0.06248 0.07303 0.17058 0.22814 Eigenvalues --- 0.23046 0.25907 0.26253 0.27982 0.28250 Eigenvalues --- 0.29384 0.30982 0.31509 0.31606 0.33057 Eigenvalues --- 0.39059 0.39116 Eigenvectors required to have negative eigenvalues: R20 R5 R6 R24 D92 1 -0.28962 0.28652 0.23382 -0.23121 -0.17669 D1 D93 D2 R10 R22 1 -0.17645 -0.14033 -0.13918 0.13371 -0.13329 RFO step: Lambda0=1.255378996D-07 Lambda=-1.21305663D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.606 Iteration 1 RMS(Cart)= 0.01532282 RMS(Int)= 0.00043479 Iteration 2 RMS(Cart)= 0.00017853 RMS(Int)= 0.00033616 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00033616 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02466 -0.00013 0.00000 0.00227 0.00254 2.02720 R2 2.02313 0.00004 0.00000 0.00152 0.00150 2.02462 R3 2.60490 0.00001 0.00000 0.00472 0.00452 2.60942 R4 4.92971 0.00374 0.00000 0.06373 0.06354 4.99325 R5 4.00957 -0.00126 0.00000 -0.05137 -0.05137 3.95820 R6 4.82245 -0.00183 0.00000 -0.05469 -0.05504 4.76741 R7 4.57507 0.00008 0.00000 -0.00737 -0.00716 4.56791 R8 4.58302 0.00270 0.00000 0.04369 0.04347 4.62649 R9 4.93993 0.00485 0.00000 0.10960 0.10946 5.04938 R10 4.54021 -0.00013 0.00000 -0.00423 -0.00440 4.53581 R11 2.60633 -0.00070 0.00000 0.00395 0.00492 2.61126 R12 2.03232 0.00002 0.00000 0.00003 0.00003 2.03235 R13 4.90316 0.00387 0.00000 0.06831 0.06807 4.97123 R14 4.87523 0.00518 0.00000 0.11856 0.11846 4.99369 R15 5.27172 0.00353 0.00000 0.06626 0.06633 5.33805 R16 5.18176 -0.00169 0.00000 -0.04133 -0.04174 5.14002 R17 5.24468 -0.00025 0.00000 -0.00433 -0.00371 5.24098 R18 2.03212 -0.00003 0.00000 0.00014 0.00029 2.03241 R19 2.02682 -0.00002 0.00000 0.00080 0.00093 2.02776 R20 4.01342 -0.00127 0.00000 -0.05290 -0.05289 3.96053 R21 4.58998 0.00271 0.00000 0.04302 0.04278 4.63276 R22 4.53123 -0.00004 0.00000 -0.00271 -0.00292 4.52831 R23 5.18637 -0.00177 0.00000 -0.04450 -0.04483 5.14154 R24 4.80574 -0.00168 0.00000 -0.05122 -0.05155 4.75419 R25 4.61472 -0.00021 0.00000 -0.01698 -0.01676 4.59796 R26 5.26244 -0.00058 0.00000 -0.01344 -0.01291 5.24954 R27 2.02467 -0.00012 0.00000 0.00223 0.00251 2.02719 R28 2.02340 0.00004 0.00000 0.00145 0.00146 2.02486 R29 2.60425 0.00003 0.00000 0.00500 0.00476 2.60900 R30 2.60743 -0.00060 0.00000 0.00377 0.00457 2.61200 R31 2.03214 0.00002 0.00000 0.00005 0.00005 2.03219 R32 2.03259 -0.00007 0.00000 0.00009 0.00029 2.03287 R33 2.02621 -0.00006 0.00000 0.00089 0.00109 2.02730 A1 2.03966 -0.00039 0.00000 -0.01138 -0.01278 2.02688 A2 2.10857 -0.00014 0.00000 -0.00642 -0.00727 2.10130 A3 2.17733 0.00149 0.00000 0.04094 0.04093 2.21826 A4 1.41194 0.00177 0.00000 0.04023 0.04053 1.45248 A5 1.37243 0.00209 0.00000 0.04861 0.04873 1.42116 A6 2.09164 -0.00023 0.00000 -0.00503 -0.00579 2.08585 A7 1.36681 0.00052 0.00000 0.01980 0.01991 1.38672 A8 2.05339 0.00051 0.00000 0.02344 0.02337 2.07676 A9 2.18933 -0.00011 0.00000 0.00581 0.00580 2.19513 A10 0.85171 -0.00043 0.00000 -0.00173 -0.00197 0.84975 A11 0.87604 -0.00060 0.00000 -0.00866 -0.00889 0.86715 A12 0.74786 0.00002 0.00000 0.00406 0.00394 0.75179 A13 2.12702 -0.00049 0.00000 -0.00886 -0.00963 2.11739 A14 2.06832 0.00006 0.00000 0.00050 0.00040 2.06871 A15 1.70004 -0.00011 0.00000 -0.00378 -0.00387 1.69616 A16 1.91028 -0.00045 0.00000 -0.01214 -0.01227 1.89802 A17 2.06794 0.00007 0.00000 -0.00028 -0.00035 2.06758 A18 1.79118 -0.00209 0.00000 -0.04181 -0.04204 1.74914 A19 2.00377 -0.00232 0.00000 -0.05008 -0.05026 1.95351 A20 1.87846 0.00016 0.00000 0.00624 0.00618 1.88465 A21 1.46167 0.00054 0.00000 0.01395 0.01390 1.47557 A22 2.11955 0.00005 0.00000 0.00367 0.00357 2.12312 A23 1.87129 0.00052 0.00000 0.01221 0.01223 1.88351 A24 1.48032 0.00047 0.00000 0.01049 0.01060 1.49091 A25 0.93549 -0.00041 0.00000 -0.00220 -0.00248 0.93301 A26 1.05121 -0.00056 0.00000 -0.00795 -0.00816 1.04306 A27 0.81015 -0.00075 0.00000 -0.01480 -0.01478 0.79536 A28 1.05044 -0.00056 0.00000 -0.00671 -0.00696 1.04348 A29 0.97593 -0.00063 0.00000 -0.01088 -0.01104 0.96488 A30 0.78945 -0.00040 0.00000 -0.00667 -0.00693 0.78251 A31 2.09814 -0.00032 0.00000 -0.00459 -0.00530 2.09283 A32 2.11144 -0.00009 0.00000 -0.01064 -0.01199 2.09945 A33 2.08147 0.00214 0.00000 0.04667 0.04658 2.12805 A34 2.02370 -0.00053 0.00000 -0.00785 -0.00851 2.01519 A35 1.50423 -0.00026 0.00000 -0.00206 -0.00198 1.50225 A36 1.49465 -0.00020 0.00000 -0.00139 -0.00140 1.49325 A37 2.26210 -0.00006 0.00000 0.00415 0.00392 2.26602 A38 1.39848 0.00069 0.00000 0.02015 0.02027 1.41875 A39 2.09824 0.00053 0.00000 0.01742 0.01745 2.11568 A40 0.77527 -0.00037 0.00000 -0.00580 -0.00615 0.76913 A41 0.84310 -0.00001 0.00000 0.00241 0.00207 0.84517 A42 0.84183 0.00018 0.00000 0.00557 0.00537 0.84720 A43 0.85619 -0.00046 0.00000 -0.00250 -0.00273 0.85346 A44 0.87527 -0.00059 0.00000 -0.00800 -0.00826 0.86701 A45 2.18330 0.00146 0.00000 0.04104 0.04101 2.22431 A46 0.74685 0.00003 0.00000 0.00430 0.00420 0.75105 A47 1.40364 0.00180 0.00000 0.04158 0.04188 1.44552 A48 1.36739 0.00056 0.00000 0.02093 0.02103 1.38841 A49 2.19303 -0.00017 0.00000 0.00422 0.00423 2.19726 A50 1.38732 0.00205 0.00000 0.04764 0.04776 1.43509 A51 2.04307 0.00059 0.00000 0.02582 0.02576 2.06883 A52 2.03893 -0.00041 0.00000 -0.01106 -0.01262 2.02631 A53 2.11024 -0.00014 0.00000 -0.00634 -0.00718 2.10306 A54 2.09190 -0.00021 0.00000 -0.00540 -0.00609 2.08582 A55 0.93286 -0.00041 0.00000 -0.00164 -0.00190 0.93096 A56 1.04565 -0.00052 0.00000 -0.00646 -0.00667 1.03897 A57 1.68926 -0.00006 0.00000 -0.00192 -0.00203 1.68723 A58 1.90303 0.00007 0.00000 0.00276 0.00273 1.90576 A59 0.80578 -0.00073 0.00000 -0.01410 -0.01410 0.79168 A60 1.04379 -0.00053 0.00000 -0.00549 -0.00574 1.03805 A61 0.96768 -0.00058 0.00000 -0.00897 -0.00917 0.95851 A62 1.90165 -0.00039 0.00000 -0.01016 -0.01031 1.89134 A63 1.49015 0.00043 0.00000 0.00989 0.00986 1.50001 A64 0.78763 -0.00039 0.00000 -0.00578 -0.00605 0.78158 A65 2.13698 -0.00004 0.00000 0.00087 0.00077 2.13775 A66 1.78886 -0.00209 0.00000 -0.04030 -0.04056 1.74830 A67 1.87500 0.00050 0.00000 0.01078 0.01084 1.88583 A68 1.99010 -0.00225 0.00000 -0.04681 -0.04703 1.94307 A69 1.48502 0.00042 0.00000 0.00879 0.00890 1.49391 A70 2.12583 -0.00052 0.00000 -0.00849 -0.00923 2.11660 A71 2.06805 0.00007 0.00000 0.00047 0.00041 2.06845 A72 2.06991 0.00010 0.00000 -0.00041 -0.00053 2.06939 A73 0.77527 -0.00036 0.00000 -0.00574 -0.00607 0.76920 A74 0.84381 -0.00003 0.00000 0.00193 0.00161 0.84542 A75 2.09572 0.00207 0.00000 0.04435 0.04428 2.14000 A76 1.52413 -0.00036 0.00000 -0.00556 -0.00550 1.51863 A77 1.36859 0.00088 0.00000 0.02525 0.02537 1.39396 A78 0.84186 0.00016 0.00000 0.00529 0.00510 0.84695 A79 1.49766 -0.00026 0.00000 -0.00349 -0.00352 1.49413 A80 2.07547 0.00071 0.00000 0.02203 0.02209 2.09756 A81 2.27435 -0.00016 0.00000 0.00083 0.00058 2.27493 A82 2.09542 -0.00035 0.00000 -0.00423 -0.00482 2.09060 A83 2.11286 -0.00008 0.00000 -0.01099 -0.01235 2.10051 A84 2.02304 -0.00053 0.00000 -0.00806 -0.00877 2.01427 D1 3.12429 -0.00026 0.00000 -0.00173 -0.00165 3.12265 D2 0.19907 0.00167 0.00000 0.04461 0.04453 0.24360 D3 2.20121 0.00182 0.00000 0.04983 0.04958 2.25080 D4 1.83026 0.00209 0.00000 0.05471 0.05442 1.88468 D5 -0.33895 -0.00308 0.00000 -0.08614 -0.08587 -0.42482 D6 3.01901 -0.00115 0.00000 -0.03980 -0.03969 2.97932 D7 -1.26203 -0.00101 0.00000 -0.03458 -0.03464 -1.29667 D8 -1.63298 -0.00073 0.00000 -0.02970 -0.02980 -1.66279 D9 1.35378 -0.00260 0.00000 -0.05860 -0.05869 1.29509 D10 -1.57144 -0.00067 0.00000 -0.01225 -0.01251 -1.58395 D11 0.43070 -0.00053 0.00000 -0.00704 -0.00746 0.42324 D12 0.05975 -0.00026 0.00000 -0.00216 -0.00262 0.05713 D13 -2.57620 0.00008 0.00000 0.00380 0.00402 -2.57218 D14 -3.02488 -0.00020 0.00000 -0.00182 -0.00159 -3.02647 D15 -2.13386 -0.00033 0.00000 -0.00693 -0.00689 -2.14076 D16 1.99708 -0.00040 0.00000 -0.00753 -0.00736 1.98972 D17 -3.10534 0.00007 0.00000 0.00105 0.00095 -3.10439 D18 2.72917 -0.00021 0.00000 -0.00457 -0.00466 2.72451 D19 -2.66300 -0.00034 0.00000 -0.00968 -0.00997 -2.67296 D20 1.46795 -0.00041 0.00000 -0.01029 -0.01043 1.45752 D21 -2.10360 0.00058 0.00000 0.01185 0.01183 -2.09176 D22 -2.55227 0.00030 0.00000 0.00623 0.00622 -2.54605 D23 -1.66125 0.00017 0.00000 0.00112 0.00092 -1.66034 D24 2.46969 0.00010 0.00000 0.00051 0.00045 2.47014 D25 0.96616 -0.00103 0.00000 -0.02296 -0.02323 0.94292 D26 -3.12329 0.00007 0.00000 0.00410 0.00401 -3.11928 D27 0.36592 0.00333 0.00000 0.08338 0.08293 0.44885 D28 -1.31216 0.00105 0.00000 0.03238 0.03226 -1.27990 D29 -0.19803 -0.00186 0.00000 -0.04214 -0.04205 -0.24007 D30 -2.99200 0.00140 0.00000 0.03714 0.03687 -2.95513 D31 1.61311 -0.00088 0.00000 -0.01386 -0.01380 1.59930 D32 -2.25433 -0.00103 0.00000 -0.02677 -0.02702 -2.28135 D33 1.23489 0.00224 0.00000 0.05251 0.05189 1.28679 D34 -0.44319 -0.00005 0.00000 0.00151 0.00122 -0.44197 D35 -1.90681 -0.00107 0.00000 -0.02455 -0.02475 -1.93156 D36 1.58241 0.00220 0.00000 0.05473 0.05417 1.63658 D37 -0.09568 -0.00009 0.00000 0.00372 0.00350 -0.09218 D38 2.65450 0.00037 0.00000 0.00985 0.01022 2.66472 D39 1.65572 -0.00016 0.00000 -0.00118 -0.00096 1.65475 D40 2.15707 0.00035 0.00000 0.00621 0.00618 2.16325 D41 -1.47998 0.00045 0.00000 0.01091 0.01109 -1.46889 D42 -2.47876 -0.00009 0.00000 -0.00012 -0.00009 -2.47885 D43 -1.97741 0.00042 0.00000 0.00727 0.00705 -1.97036 D44 3.08024 -0.00001 0.00000 0.00033 0.00051 3.08074 D45 2.08145 -0.00055 0.00000 -0.01070 -0.01068 2.07078 D46 2.58280 -0.00004 0.00000 -0.00331 -0.00353 2.57927 D47 -2.75552 0.00025 0.00000 0.00607 0.00620 -2.74932 D48 2.52888 -0.00028 0.00000 -0.00497 -0.00498 2.52390 D49 3.03023 0.00023 0.00000 0.00242 0.00216 3.03239 D50 2.42317 0.00029 0.00000 0.00420 0.00417 2.42734 D51 -2.44358 0.00028 0.00000 0.00638 0.00632 -2.43726 D52 -3.12606 -0.00005 0.00000 -0.00188 -0.00186 -3.12792 D53 3.13361 0.00000 0.00000 0.00038 0.00038 3.13398 D54 -1.73314 0.00000 0.00000 0.00256 0.00252 -1.73062 D55 -2.41562 -0.00034 0.00000 -0.00570 -0.00566 -2.42128 D56 1.70898 0.00006 0.00000 -0.00012 -0.00010 1.70888 D57 3.12542 0.00005 0.00000 0.00206 0.00205 3.12746 D58 2.44294 -0.00028 0.00000 -0.00620 -0.00614 2.43680 D59 -2.64165 -0.00057 0.00000 -0.01612 -0.01601 -2.65766 D60 -1.57978 -0.00115 0.00000 -0.02815 -0.02819 -1.60797 D61 -2.06175 -0.00132 0.00000 -0.03073 -0.03080 -2.09255 D62 1.45069 0.00022 0.00000 0.00075 0.00088 1.45156 D63 2.51255 -0.00036 0.00000 -0.01128 -0.01130 2.50125 D64 2.03058 -0.00054 0.00000 -0.01386 -0.01391 2.01668 D65 -3.09551 -0.00002 0.00000 -0.00033 -0.00034 -3.09585 D66 -2.03364 -0.00060 0.00000 -0.01236 -0.01252 -2.04616 D67 -2.51561 -0.00078 0.00000 -0.01493 -0.01513 -2.53073 D68 2.70736 0.00025 0.00000 0.00632 0.00620 2.71356 D69 -2.51396 -0.00033 0.00000 -0.00571 -0.00597 -2.51993 D70 -2.99593 -0.00050 0.00000 -0.00829 -0.00858 -3.00451 D71 -0.93138 0.00001 0.00000 0.01063 0.01003 -0.92135 D72 -2.01402 -0.00103 0.00000 -0.01575 -0.01628 -2.03029 D73 2.52000 0.00078 0.00000 0.01437 0.01462 2.53462 D74 2.99821 0.00052 0.00000 0.00788 0.00823 3.00644 D75 2.09108 0.00123 0.00000 0.02718 0.02730 2.11839 D76 -1.99837 0.00045 0.00000 0.01008 0.01018 -1.98819 D77 3.06956 0.00006 0.00000 0.00219 0.00220 3.07176 D78 -2.73542 -0.00020 0.00000 -0.00430 -0.00419 -2.73961 D79 2.64064 0.00051 0.00000 0.01500 0.01488 2.65553 D80 -1.44881 -0.00027 0.00000 -0.00210 -0.00224 -1.45105 D81 2.00730 0.00068 0.00000 0.01471 0.01487 2.02217 D82 2.48551 0.00042 0.00000 0.00822 0.00848 2.49399 D83 1.57838 0.00113 0.00000 0.02752 0.02756 1.60594 D84 -2.51108 0.00035 0.00000 0.01042 0.01044 -2.50064 D85 2.06061 -0.00046 0.00000 -0.00268 -0.00341 2.05720 D86 -0.45880 0.00058 0.00000 0.00909 0.00949 -0.44932 D87 -0.09470 0.00034 0.00000 0.00510 0.00552 -0.08918 D88 -1.36251 0.00256 0.00000 0.05709 0.05721 -1.30531 D89 1.56571 0.00065 0.00000 0.01134 0.01159 1.57730 D90 -2.22156 -0.00176 0.00000 -0.04860 -0.04838 -2.26994 D91 -1.85745 -0.00201 0.00000 -0.05260 -0.05235 -1.90980 D92 -3.12527 0.00021 0.00000 -0.00061 -0.00066 -3.12593 D93 -0.19704 -0.00169 0.00000 -0.04635 -0.04628 -0.24332 D94 1.23742 0.00109 0.00000 0.03693 0.03699 1.27441 D95 1.60152 0.00084 0.00000 0.03294 0.03302 1.63454 D96 0.33371 0.00306 0.00000 0.08493 0.08471 0.41842 D97 -3.02125 0.00116 0.00000 0.03918 0.03910 -2.98216 D98 0.40700 0.00013 0.00000 0.00099 0.00136 0.40836 D99 2.25416 0.00095 0.00000 0.02401 0.02430 2.27846 D100 -1.24173 -0.00232 0.00000 -0.05437 -0.05374 -1.29547 D101 0.05405 0.00019 0.00000 -0.00054 -0.00030 0.05375 D102 1.90120 0.00101 0.00000 0.02247 0.02265 1.92385 D103 -1.59468 -0.00226 0.00000 -0.05591 -0.05540 -1.65008 D104 1.27467 -0.00092 0.00000 -0.02841 -0.02824 1.24642 D105 3.12182 -0.00010 0.00000 -0.00540 -0.00530 3.11652 D106 -0.37407 -0.00338 0.00000 -0.08378 -0.08334 -0.45741 D107 -1.65334 0.00099 0.00000 0.01728 0.01729 -1.63605 D108 0.19381 0.00181 0.00000 0.04029 0.04023 0.23404 D109 2.98112 -0.00147 0.00000 -0.03809 -0.03781 2.94330 Item Value Threshold Converged? Maximum Force 0.005181 0.000450 NO RMS Force 0.001191 0.000300 NO Maximum Displacement 0.059373 0.001800 NO RMS Displacement 0.015339 0.001200 NO Predicted change in Energy=-6.200586D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.042357 -2.240903 1.412386 2 1 0 -0.921368 -2.698511 1.300069 3 1 0 0.043809 -1.198072 1.658080 4 6 0 1.151240 -3.010116 1.704671 5 6 0 2.405180 -2.443588 1.831563 6 1 0 1.079877 -4.077413 1.593201 7 1 0 3.256720 -3.066821 2.039345 8 1 0 2.507594 -1.413441 2.113927 9 6 0 2.701296 -2.095027 -0.213746 10 1 0 3.672078 -1.650164 -0.111514 11 1 0 2.684138 -3.141400 -0.443827 12 6 0 1.601031 -1.315460 -0.510091 13 6 0 0.339990 -1.869117 -0.627343 14 1 0 1.686921 -0.247961 -0.412463 15 1 0 -0.504258 -1.235958 -0.836132 16 1 0 0.223693 -2.898374 -0.906640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072747 0.000000 3 H 1.071385 1.819631 0.000000 4 C 1.380848 2.134597 2.124165 0.000000 5 C 2.408262 3.378372 2.675347 1.381818 0.000000 6 H 2.117052 2.447913 3.060760 1.075473 2.117223 7 H 3.377476 4.258944 3.736360 2.132667 1.075506 8 H 2.693371 3.751207 2.514839 2.134609 1.073043 9 C 3.120182 3.972344 3.372017 2.630662 2.095821 10 H 3.980718 4.918470 4.062043 3.391552 2.451550 11 H 3.351929 4.029516 3.894339 2.642547 2.396280 12 C 2.642314 3.398824 2.672019 2.824773 2.720785 13 C 2.094589 2.448231 2.400247 2.719981 3.262092 14 H 3.163302 3.967509 2.808857 3.521180 3.220609 15 H 2.522803 2.622288 2.553998 3.513401 4.127929 16 H 2.417236 2.494127 3.082398 2.773405 3.530364 6 7 8 9 10 6 H 0.000000 7 H 2.441104 0.000000 8 H 3.066966 1.816705 0.000000 9 C 3.134312 2.515809 2.433134 0.000000 10 H 3.939175 2.608760 2.522826 1.072741 0.000000 11 H 2.756675 2.549422 3.091782 1.071507 1.819407 12 C 3.510530 3.508303 2.777936 1.380626 2.135446 13 C 3.217891 4.129532 3.524303 2.407875 3.378880 14 H 4.365306 4.052357 2.900774 2.116624 2.448999 15 H 4.060173 5.075961 4.219668 3.376527 4.258923 16 H 2.893508 4.231602 4.067561 2.695178 3.752548 11 12 13 14 15 11 H 0.000000 12 C 2.124046 0.000000 13 C 2.673465 1.382211 0.000000 14 H 3.060624 1.075390 2.118618 0.000000 15 H 3.735034 2.131869 1.075750 2.440676 0.000000 16 H 2.515362 2.135399 1.072801 3.067562 1.816180 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.343128 1.499997 0.266055 2 1 0 -0.145305 2.446040 -0.199408 3 1 0 -0.137172 1.438266 1.315644 4 6 0 -1.233092 0.612491 -0.305816 5 6 0 -1.485419 -0.620120 0.265520 6 1 0 -1.544581 0.780112 -1.321454 7 1 0 -2.167477 -1.302200 -0.210164 8 1 0 -1.346148 -0.766906 1.319312 9 6 0 0.340001 -1.495799 -0.276231 10 1 0 0.143711 -2.449753 0.173452 11 1 0 0.123725 -1.414430 -1.322525 12 6 0 1.235103 -0.618875 0.303360 13 6 0 1.486347 0.621553 -0.252269 14 1 0 1.554382 -0.804125 1.313412 15 1 0 2.171117 1.295192 0.232022 16 1 0 1.348874 0.782321 -1.304009 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6165993 3.9591025 2.4692032 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5757487848 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.614549351 A.U. after 13 cycles Convg = 0.8668D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000574043 -0.000957147 -0.011975629 2 1 -0.001674925 0.000093393 0.004768887 3 1 -0.003049962 -0.000674918 0.005612386 4 6 -0.005304831 -0.000917363 0.016362334 5 6 -0.002307982 -0.001083870 -0.013316056 6 1 0.000088413 -0.000087485 0.000494353 7 1 -0.000404852 0.001027088 0.000486277 8 1 -0.000697204 -0.001267874 0.003352401 9 6 0.000880889 0.001454180 0.011901284 10 1 0.001610384 -0.000038994 -0.004691411 11 1 0.003207195 0.000805251 -0.005893600 12 6 0.005148252 0.000758374 -0.015701493 13 6 0.002078741 0.000767812 0.013095461 14 1 -0.000239436 0.000085586 -0.000296425 15 1 0.000332822 -0.001227464 -0.000203138 16 1 0.000906538 0.001263431 -0.003995631 ------------------------------------------------------------------- Cartesian Forces: Max 0.016362334 RMS 0.005385293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003414384 RMS 0.000780122 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03078 0.00304 0.00614 0.00712 0.00762 Eigenvalues --- 0.00788 0.00948 0.00992 0.01004 0.01137 Eigenvalues --- 0.01200 0.01246 0.01325 0.01333 0.01370 Eigenvalues --- 0.01659 0.01735 0.01986 0.02410 0.02652 Eigenvalues --- 0.03100 0.03439 0.03574 0.04440 0.05390 Eigenvalues --- 0.05808 0.06164 0.07204 0.16916 0.22728 Eigenvalues --- 0.22968 0.25849 0.26174 0.27822 0.28171 Eigenvalues --- 0.29139 0.30917 0.31332 0.31401 0.32892 Eigenvalues --- 0.39058 0.39111 Eigenvectors required to have negative eigenvalues: R20 R5 R6 R24 D92 1 -0.29146 0.28834 0.23501 -0.23226 -0.17452 D1 D93 D2 R10 R22 1 -0.17409 -0.13908 -0.13792 0.13513 -0.13491 RFO step: Lambda0=4.905296607D-08 Lambda=-6.66802242D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.742 Iteration 1 RMS(Cart)= 0.01475834 RMS(Int)= 0.00046392 Iteration 2 RMS(Cart)= 0.00019760 RMS(Int)= 0.00036225 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00036225 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02720 -0.00002 0.00000 0.00279 0.00307 2.03027 R2 2.02462 0.00010 0.00000 0.00232 0.00243 2.02705 R3 2.60942 0.00033 0.00000 0.00675 0.00658 2.61601 R4 4.99325 0.00214 0.00000 0.05129 0.05106 5.04431 R5 3.95820 -0.00107 0.00000 -0.06139 -0.06140 3.89680 R6 4.76741 -0.00137 0.00000 -0.05967 -0.05997 4.70743 R7 4.56791 -0.00008 0.00000 -0.01425 -0.01409 4.55382 R8 4.62649 0.00150 0.00000 0.03060 0.03038 4.65687 R9 5.04938 0.00317 0.00000 0.11036 0.11020 5.15958 R10 4.53581 -0.00006 0.00000 -0.00357 -0.00373 4.53208 R11 2.61126 -0.00036 0.00000 0.00568 0.00664 2.61790 R12 2.03235 0.00003 0.00000 0.00016 0.00016 2.03251 R13 4.97123 0.00223 0.00000 0.05729 0.05697 5.02820 R14 4.99369 0.00341 0.00000 0.12335 0.12321 5.11690 R15 5.33805 0.00219 0.00000 0.06083 0.06088 5.39893 R16 5.14002 -0.00097 0.00000 -0.04220 -0.04262 5.09740 R17 5.24098 0.00004 0.00000 0.00054 0.00115 5.24213 R18 2.03241 -0.00004 0.00000 0.00001 0.00014 2.03255 R19 2.02776 -0.00001 0.00000 0.00111 0.00125 2.02901 R20 3.96053 -0.00108 0.00000 -0.06318 -0.06316 3.89736 R21 4.63276 0.00150 0.00000 0.02863 0.02840 4.66116 R22 4.52831 0.00000 0.00000 -0.00139 -0.00160 4.52672 R23 5.14154 -0.00104 0.00000 -0.04572 -0.04605 5.09549 R24 4.75419 -0.00125 0.00000 -0.05483 -0.05511 4.69908 R25 4.59796 -0.00030 0.00000 -0.02647 -0.02628 4.57167 R26 5.24954 -0.00022 0.00000 -0.01040 -0.00987 5.23967 R27 2.02719 -0.00002 0.00000 0.00273 0.00303 2.03022 R28 2.02486 0.00008 0.00000 0.00222 0.00238 2.02724 R29 2.60900 0.00036 0.00000 0.00692 0.00672 2.61572 R30 2.61200 -0.00024 0.00000 0.00550 0.00627 2.61827 R31 2.03219 0.00004 0.00000 0.00019 0.00019 2.03238 R32 2.03287 -0.00009 0.00000 -0.00007 0.00011 2.03299 R33 2.02730 -0.00005 0.00000 0.00127 0.00148 2.02878 A1 2.02688 -0.00041 0.00000 -0.01667 -0.01834 2.00854 A2 2.10130 -0.00011 0.00000 -0.00898 -0.00990 2.09139 A3 2.21826 0.00101 0.00000 0.04042 0.04041 2.25867 A4 1.45248 0.00114 0.00000 0.03954 0.03982 1.49230 A5 1.42116 0.00136 0.00000 0.04540 0.04555 1.46671 A6 2.08585 -0.00018 0.00000 -0.00594 -0.00691 2.07894 A7 1.38672 0.00044 0.00000 0.02370 0.02384 1.41055 A8 2.07676 0.00045 0.00000 0.02917 0.02913 2.10589 A9 2.19513 0.00000 0.00000 0.00936 0.00933 2.20446 A10 0.84975 -0.00023 0.00000 -0.00069 -0.00093 0.84882 A11 0.86715 -0.00036 0.00000 -0.00686 -0.00711 0.86004 A12 0.75179 0.00002 0.00000 0.00418 0.00403 0.75583 A13 2.11739 -0.00029 0.00000 -0.00888 -0.00983 2.10756 A14 2.06871 0.00001 0.00000 -0.00091 -0.00097 2.06774 A15 1.69616 -0.00008 0.00000 -0.00570 -0.00579 1.69037 A16 1.89802 -0.00031 0.00000 -0.01438 -0.01454 1.88348 A17 2.06758 -0.00001 0.00000 -0.00102 -0.00102 2.06656 A18 1.74914 -0.00128 0.00000 -0.04019 -0.04039 1.70875 A19 1.95351 -0.00146 0.00000 -0.04850 -0.04866 1.90485 A20 1.88465 0.00011 0.00000 0.00833 0.00824 1.89288 A21 1.47557 0.00034 0.00000 0.01571 0.01569 1.49126 A22 2.12312 0.00005 0.00000 0.00509 0.00497 2.12809 A23 1.88351 0.00036 0.00000 0.01306 0.01305 1.89656 A24 1.49091 0.00034 0.00000 0.01170 0.01180 1.50271 A25 0.93301 -0.00017 0.00000 -0.00085 -0.00113 0.93188 A26 1.04306 -0.00030 0.00000 -0.00600 -0.00621 1.03684 A27 0.79536 -0.00040 0.00000 -0.01386 -0.01391 0.78146 A28 1.04348 -0.00026 0.00000 -0.00547 -0.00575 1.03773 A29 0.96488 -0.00034 0.00000 -0.00882 -0.00898 0.95590 A30 0.78251 -0.00029 0.00000 -0.00676 -0.00700 0.77551 A31 2.09283 -0.00019 0.00000 -0.00609 -0.00696 2.08588 A32 2.09945 -0.00021 0.00000 -0.01228 -0.01363 2.08582 A33 2.12805 0.00140 0.00000 0.04726 0.04718 2.17523 A34 2.01519 -0.00039 0.00000 -0.01126 -0.01199 2.00320 A35 1.50225 -0.00013 0.00000 0.00206 0.00211 1.50436 A36 1.49325 -0.00009 0.00000 0.00054 0.00061 1.49385 A37 2.26602 0.00006 0.00000 0.00784 0.00766 2.27368 A38 1.41875 0.00048 0.00000 0.01750 0.01766 1.43641 A39 2.11568 0.00039 0.00000 0.01664 0.01657 2.13225 A40 0.76913 -0.00023 0.00000 -0.00575 -0.00614 0.76299 A41 0.84517 0.00006 0.00000 0.00299 0.00270 0.84787 A42 0.84720 0.00017 0.00000 0.00590 0.00567 0.85287 A43 0.85346 -0.00026 0.00000 -0.00178 -0.00203 0.85143 A44 0.86701 -0.00036 0.00000 -0.00629 -0.00657 0.86044 A45 2.22431 0.00098 0.00000 0.03961 0.03956 2.26388 A46 0.75105 0.00003 0.00000 0.00452 0.00441 0.75546 A47 1.44552 0.00116 0.00000 0.04088 0.04115 1.48667 A48 1.38841 0.00047 0.00000 0.02502 0.02517 1.41358 A49 2.19726 -0.00004 0.00000 0.00753 0.00751 2.20477 A50 1.43509 0.00133 0.00000 0.04314 0.04330 1.47838 A51 2.06883 0.00053 0.00000 0.03249 0.03246 2.10130 A52 2.02631 -0.00040 0.00000 -0.01644 -0.01830 2.00801 A53 2.10306 -0.00011 0.00000 -0.00891 -0.00977 2.09329 A54 2.08582 -0.00018 0.00000 -0.00631 -0.00721 2.07860 A55 0.93096 -0.00018 0.00000 -0.00011 -0.00037 0.93059 A56 1.03897 -0.00028 0.00000 -0.00418 -0.00440 1.03457 A57 1.68723 -0.00005 0.00000 -0.00323 -0.00336 1.68387 A58 1.90576 0.00004 0.00000 0.00296 0.00290 1.90865 A59 0.79168 -0.00038 0.00000 -0.01290 -0.01297 0.77871 A60 1.03805 -0.00024 0.00000 -0.00376 -0.00403 1.03402 A61 0.95851 -0.00030 0.00000 -0.00637 -0.00657 0.95194 A62 1.89134 -0.00026 0.00000 -0.01181 -0.01200 1.87933 A63 1.50001 0.00024 0.00000 0.00955 0.00956 1.50957 A64 0.78158 -0.00028 0.00000 -0.00581 -0.00606 0.77551 A65 2.13775 -0.00002 0.00000 0.00068 0.00055 2.13830 A66 1.74830 -0.00128 0.00000 -0.03862 -0.03885 1.70945 A67 1.88583 0.00034 0.00000 0.01109 0.01113 1.89696 A68 1.94307 -0.00141 0.00000 -0.04444 -0.04463 1.89844 A69 1.49391 0.00030 0.00000 0.00924 0.00933 1.50324 A70 2.11660 -0.00031 0.00000 -0.00846 -0.00935 2.10724 A71 2.06845 0.00002 0.00000 -0.00077 -0.00079 2.06766 A72 2.06939 0.00000 0.00000 -0.00148 -0.00158 2.06781 A73 0.76920 -0.00022 0.00000 -0.00576 -0.00612 0.76308 A74 0.84542 0.00004 0.00000 0.00242 0.00213 0.84754 A75 2.14000 0.00133 0.00000 0.04386 0.04380 2.18380 A76 1.51863 -0.00020 0.00000 -0.00265 -0.00260 1.51603 A77 1.39396 0.00062 0.00000 0.02453 0.02466 1.41862 A78 0.84695 0.00016 0.00000 0.00566 0.00544 0.85239 A79 1.49413 -0.00014 0.00000 -0.00207 -0.00205 1.49208 A80 2.09756 0.00053 0.00000 0.02278 0.02277 2.12032 A81 2.27493 -0.00001 0.00000 0.00354 0.00333 2.27826 A82 2.09060 -0.00020 0.00000 -0.00545 -0.00614 2.08445 A83 2.10051 -0.00022 0.00000 -0.01271 -0.01408 2.08644 A84 2.01427 -0.00038 0.00000 -0.01134 -0.01213 2.00214 D1 3.12265 -0.00015 0.00000 -0.00355 -0.00350 3.11914 D2 0.24360 0.00114 0.00000 0.04376 0.04362 0.28722 D3 2.25080 0.00122 0.00000 0.04968 0.04934 2.30014 D4 1.88468 0.00137 0.00000 0.05408 0.05376 1.93844 D5 -0.42482 -0.00219 0.00000 -0.09583 -0.09547 -0.52029 D6 2.97932 -0.00091 0.00000 -0.04852 -0.04835 2.93098 D7 -1.29667 -0.00082 0.00000 -0.04260 -0.04262 -1.33929 D8 -1.66279 -0.00068 0.00000 -0.03820 -0.03820 -1.70099 D9 1.29509 -0.00172 0.00000 -0.06093 -0.06099 1.23410 D10 -1.58395 -0.00043 0.00000 -0.01361 -0.01387 -1.59782 D11 0.42324 -0.00035 0.00000 -0.00769 -0.00814 0.41510 D12 0.05713 -0.00021 0.00000 -0.00330 -0.00372 0.05340 D13 -2.57218 0.00009 0.00000 0.00611 0.00634 -2.56584 D14 -3.02647 -0.00006 0.00000 0.00154 0.00179 -3.02468 D15 -2.14076 -0.00025 0.00000 -0.00723 -0.00715 -2.14791 D16 1.98972 -0.00027 0.00000 -0.00587 -0.00567 1.98405 D17 -3.10439 0.00008 0.00000 0.00092 0.00082 -3.10357 D18 2.72451 -0.00007 0.00000 -0.00364 -0.00373 2.72078 D19 -2.67296 -0.00027 0.00000 -0.01242 -0.01268 -2.68564 D20 1.45752 -0.00028 0.00000 -0.01106 -0.01119 1.44633 D21 -2.09176 0.00038 0.00000 0.01058 0.01052 -2.08124 D22 -2.54605 0.00023 0.00000 0.00601 0.00597 -2.54008 D23 -1.66034 0.00004 0.00000 -0.00276 -0.00297 -1.66331 D24 2.47014 0.00002 0.00000 -0.00140 -0.00149 2.46866 D25 0.94292 -0.00065 0.00000 -0.02268 -0.02297 0.91995 D26 -3.11928 0.00005 0.00000 0.00432 0.00427 -3.11501 D27 0.44885 0.00225 0.00000 0.08629 0.08581 0.53466 D28 -1.27990 0.00078 0.00000 0.03863 0.03854 -1.24137 D29 -0.24007 -0.00124 0.00000 -0.04295 -0.04281 -0.28288 D30 -2.95513 0.00096 0.00000 0.03902 0.03873 -2.91640 D31 1.59930 -0.00051 0.00000 -0.00864 -0.00854 1.59076 D32 -2.28135 -0.00078 0.00000 -0.03045 -0.03061 -2.31196 D33 1.28679 0.00142 0.00000 0.05152 0.05092 1.33771 D34 -0.44197 -0.00005 0.00000 0.00386 0.00365 -0.43832 D35 -1.93156 -0.00078 0.00000 -0.02802 -0.02814 -1.95970 D36 1.63658 0.00142 0.00000 0.05395 0.05339 1.68997 D37 -0.09218 -0.00005 0.00000 0.00629 0.00612 -0.08606 D38 2.66472 0.00031 0.00000 0.01333 0.01370 2.67842 D39 1.65475 -0.00003 0.00000 0.00305 0.00329 1.65804 D40 2.16325 0.00026 0.00000 0.00516 0.00509 2.16834 D41 -1.46889 0.00033 0.00000 0.01266 0.01285 -1.45603 D42 -2.47885 -0.00002 0.00000 0.00238 0.00244 -2.47641 D43 -1.97036 0.00027 0.00000 0.00449 0.00425 -1.96611 D44 3.08074 -0.00001 0.00000 0.00217 0.00236 3.08310 D45 2.07078 -0.00036 0.00000 -0.00811 -0.00805 2.06273 D46 2.57927 -0.00007 0.00000 -0.00600 -0.00625 2.57303 D47 -2.74932 0.00012 0.00000 0.00680 0.00693 -2.74239 D48 2.52390 -0.00022 0.00000 -0.00348 -0.00348 2.52042 D49 3.03239 0.00007 0.00000 -0.00137 -0.00167 3.03072 D50 2.42734 0.00011 0.00000 0.00146 0.00141 2.42875 D51 -2.43726 0.00019 0.00000 0.00704 0.00703 -2.43023 D52 -3.12792 -0.00004 0.00000 -0.00281 -0.00279 -3.13072 D53 3.13398 0.00000 0.00000 0.00064 0.00064 3.13463 D54 -1.73062 0.00008 0.00000 0.00623 0.00627 -1.72435 D55 -2.42128 -0.00015 0.00000 -0.00363 -0.00356 -2.42484 D56 1.70888 -0.00004 0.00000 -0.00261 -0.00266 1.70621 D57 3.12746 0.00004 0.00000 0.00298 0.00296 3.13042 D58 2.43680 -0.00019 0.00000 -0.00688 -0.00687 2.42993 D59 -2.65766 -0.00040 0.00000 -0.01869 -0.01858 -2.67624 D60 -1.60797 -0.00082 0.00000 -0.03108 -0.03116 -1.63913 D61 -2.09255 -0.00089 0.00000 -0.03072 -0.03082 -2.12337 D62 1.45156 0.00012 0.00000 -0.00252 -0.00237 1.44919 D63 2.50125 -0.00031 0.00000 -0.01491 -0.01495 2.48630 D64 2.01668 -0.00038 0.00000 -0.01456 -0.01461 2.00206 D65 -3.09585 -0.00003 0.00000 -0.00130 -0.00130 -3.09715 D66 -2.04616 -0.00045 0.00000 -0.01369 -0.01388 -2.06004 D67 -2.53073 -0.00052 0.00000 -0.01333 -0.01354 -2.54428 D68 2.71356 0.00015 0.00000 0.00524 0.00520 2.71876 D69 -2.51993 -0.00027 0.00000 -0.00715 -0.00738 -2.52732 D70 -3.00451 -0.00034 0.00000 -0.00680 -0.00704 -3.01156 D71 -0.92135 0.00005 0.00000 0.00975 0.00915 -0.91220 D72 -2.03029 -0.00060 0.00000 -0.01154 -0.01212 -2.04241 D73 2.53462 0.00054 0.00000 0.01297 0.01323 2.54785 D74 3.00644 0.00037 0.00000 0.00662 0.00694 3.01337 D75 2.11839 0.00083 0.00000 0.02584 0.02603 2.14441 D76 -1.98819 0.00031 0.00000 0.00897 0.00908 -1.97911 D77 3.07176 0.00007 0.00000 0.00472 0.00470 3.07646 D78 -2.73961 -0.00010 0.00000 -0.00162 -0.00160 -2.74120 D79 2.65553 0.00036 0.00000 0.01760 0.01749 2.67302 D80 -1.45105 -0.00016 0.00000 0.00072 0.00055 -1.45050 D81 2.02217 0.00052 0.00000 0.01752 0.01771 2.03988 D82 2.49399 0.00035 0.00000 0.01118 0.01141 2.50540 D83 1.60594 0.00081 0.00000 0.03039 0.03050 1.63644 D84 -2.50064 0.00029 0.00000 0.01352 0.01356 -2.48708 D85 2.05720 -0.00032 0.00000 -0.00618 -0.00692 2.05028 D86 -0.44932 0.00039 0.00000 0.01114 0.01156 -0.43776 D87 -0.08918 0.00027 0.00000 0.00790 0.00827 -0.08091 D88 -1.30531 0.00169 0.00000 0.05975 0.05985 -1.24546 D89 1.57730 0.00041 0.00000 0.01227 0.01251 1.58981 D90 -2.26994 -0.00117 0.00000 -0.04681 -0.04649 -2.31643 D91 -1.90980 -0.00130 0.00000 -0.05004 -0.04978 -1.95958 D92 -3.12593 0.00012 0.00000 0.00181 0.00180 -3.12413 D93 -0.24332 -0.00115 0.00000 -0.04568 -0.04554 -0.28886 D94 1.27441 0.00088 0.00000 0.04644 0.04647 1.32088 D95 1.63454 0.00076 0.00000 0.04320 0.04318 1.67772 D96 0.41842 0.00218 0.00000 0.09505 0.09476 0.51318 D97 -2.98216 0.00091 0.00000 0.04757 0.04742 -2.93474 D98 0.40836 0.00012 0.00000 0.00095 0.00129 0.40965 D99 2.27846 0.00072 0.00000 0.02748 0.02770 2.30616 D100 -1.29547 -0.00147 0.00000 -0.05303 -0.05241 -1.34788 D101 0.05375 0.00014 0.00000 -0.00065 -0.00043 0.05332 D102 1.92385 0.00074 0.00000 0.02588 0.02598 1.94983 D103 -1.65008 -0.00145 0.00000 -0.05463 -0.05413 -1.70421 D104 1.24642 -0.00067 0.00000 -0.03228 -0.03210 1.21432 D105 3.11652 -0.00007 0.00000 -0.00575 -0.00568 3.11084 D106 -0.45741 -0.00226 0.00000 -0.08626 -0.08579 -0.54320 D107 -1.63605 0.00060 0.00000 0.01513 0.01513 -1.62092 D108 0.23404 0.00120 0.00000 0.04166 0.04155 0.27559 D109 2.94330 -0.00098 0.00000 -0.03885 -0.03856 2.90474 Item Value Threshold Converged? Maximum Force 0.003414 0.000450 NO RMS Force 0.000780 0.000300 NO Maximum Displacement 0.061530 0.001800 NO RMS Displacement 0.014775 0.001200 NO Predicted change in Energy=-3.740072D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025264 -2.242822 1.404840 2 1 0 -0.942009 -2.703918 1.327075 3 1 0 0.014095 -1.206705 1.682244 4 6 0 1.131693 -3.012674 1.720303 5 6 0 2.391915 -2.442843 1.799539 6 1 0 1.058654 -4.081001 1.619487 7 1 0 3.241286 -3.064112 2.021955 8 1 0 2.490901 -1.418690 2.106388 9 6 0 2.719098 -2.091428 -0.206187 10 1 0 3.692378 -1.641775 -0.137238 11 1 0 2.716699 -3.130767 -0.471890 12 6 0 1.619470 -1.312998 -0.523702 13 6 0 0.353701 -1.871717 -0.596823 14 1 0 1.703962 -0.244740 -0.432232 15 1 0 -0.490179 -1.241940 -0.817312 16 1 0 0.243371 -2.894198 -0.904959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074372 0.000000 3 H 1.072668 1.811610 0.000000 4 C 1.384332 2.133120 2.124147 0.000000 5 C 2.407661 3.377341 2.682503 1.385332 0.000000 6 H 2.119639 2.446327 3.058860 1.075556 2.119803 7 H 3.376114 4.255885 3.739001 2.131671 1.075582 8 H 2.692718 3.747534 2.521785 2.130092 1.073705 9 C 3.142463 4.016186 3.415545 2.660811 2.062396 10 H 4.023306 4.974928 4.126689 3.447743 2.466580 11 H 3.399174 4.099344 3.955549 2.707747 2.395435 12 C 2.669334 3.452711 2.730334 2.856989 2.696418 13 C 2.062097 2.464307 2.398274 2.697429 3.197350 14 H 3.191425 4.017945 2.872635 3.552796 3.207138 15 H 2.491065 2.634374 2.550159 3.493631 4.073885 16 H 2.409779 2.534425 3.097389 2.774014 3.483428 6 7 8 9 10 6 H 0.000000 7 H 2.441297 0.000000 8 H 3.062075 1.810420 0.000000 9 C 3.169947 2.486646 2.419226 0.000000 10 H 3.996550 2.624622 2.554833 1.074344 0.000000 11 H 2.833004 2.549293 3.103177 1.072767 1.811364 12 C 3.545366 3.489565 2.772713 1.384179 2.134103 13 C 3.207791 4.076512 3.475659 2.407483 3.377995 14 H 4.398053 4.041690 2.905516 2.119399 2.447963 15 H 4.049338 5.030465 4.179246 3.375583 4.256307 16 H 2.906203 4.193231 4.036920 2.694800 3.748814 11 12 13 14 15 11 H 0.000000 12 C 2.123883 0.000000 13 C 2.680405 1.385526 0.000000 14 H 3.058816 1.075490 2.120695 0.000000 15 H 3.737786 2.131167 1.075810 2.440686 0.000000 16 H 2.522075 2.130539 1.073586 3.062094 1.809898 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.685453 1.391100 0.259455 2 1 0 -0.756660 2.360413 -0.198406 3 1 0 -0.494842 1.399719 1.315016 4 6 0 -1.360232 0.316718 -0.294396 5 6 0 -1.260656 -0.946836 0.264764 6 1 0 -1.719302 0.402323 -1.304625 7 1 0 -1.773693 -1.772165 -0.196215 8 1 0 -1.107951 -1.046387 1.322882 9 6 0 0.682135 -1.388555 -0.268082 10 1 0 0.756102 -2.364149 0.175719 11 1 0 0.480351 -1.382937 -1.321686 12 6 0 1.362032 -0.321221 0.292711 13 6 0 1.261970 0.948015 -0.253835 14 1 0 1.728868 -0.418766 1.298989 15 1 0 1.776573 1.767822 0.215706 16 1 0 1.111779 1.058794 -1.311075 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5954051 3.9930706 2.4685537 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5804630165 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.618209585 A.U. after 13 cycles Convg = 0.5337D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000057082 -0.000193780 -0.006518814 2 1 -0.000656812 0.000138098 0.001879716 3 1 -0.001721394 -0.000372907 0.002837757 4 6 -0.001822261 0.000093549 0.007749054 5 6 -0.000873891 -0.000933747 -0.006685586 6 1 -0.000025046 -0.000069176 0.000403144 7 1 -0.000100360 0.000572521 0.000329588 8 1 -0.000077956 -0.000789735 0.001498705 9 6 0.000236233 0.000327905 0.006521713 10 1 0.000593611 -0.000009065 -0.001792688 11 1 0.001852627 0.000500265 -0.003050388 12 6 0.001705701 -0.000023430 -0.007420452 13 6 0.000650482 0.000607202 0.006449046 14 1 -0.000056966 0.000073033 -0.000224379 15 1 0.000125209 -0.000700520 -0.000175771 16 1 0.000227905 0.000779785 -0.001800645 ------------------------------------------------------------------- Cartesian Forces: Max 0.007749054 RMS 0.002641725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001605014 RMS 0.000365573 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03058 0.00304 0.00613 0.00722 0.00755 Eigenvalues --- 0.00784 0.00944 0.00990 0.01000 0.01132 Eigenvalues --- 0.01188 0.01237 0.01327 0.01332 0.01413 Eigenvalues --- 0.01650 0.01729 0.01971 0.02396 0.02689 Eigenvalues --- 0.03072 0.03414 0.03550 0.04409 0.05247 Eigenvalues --- 0.05720 0.06081 0.07093 0.16752 0.22605 Eigenvalues --- 0.22871 0.25776 0.26065 0.27611 0.28094 Eigenvalues --- 0.28863 0.30844 0.31040 0.31239 0.32741 Eigenvalues --- 0.39057 0.39107 Eigenvectors required to have negative eigenvalues: R20 R5 R6 R24 D92 1 -0.29354 0.29014 0.23596 -0.23329 -0.17204 D1 D93 R22 R10 D2 1 -0.17134 -0.13752 -0.13674 0.13663 -0.13619 RFO step: Lambda0=1.020843968D-09 Lambda=-1.95539407D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01161567 RMS(Int)= 0.00033057 Iteration 2 RMS(Cart)= 0.00015075 RMS(Int)= 0.00025451 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00025451 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03027 0.00004 0.00000 0.00255 0.00271 2.03298 R2 2.02705 0.00009 0.00000 0.00270 0.00292 2.02997 R3 2.61601 0.00042 0.00000 0.00758 0.00755 2.62355 R4 5.04431 0.00074 0.00000 0.02581 0.02563 5.06994 R5 3.89680 -0.00066 0.00000 -0.06110 -0.06110 3.83570 R6 4.70743 -0.00071 0.00000 -0.05199 -0.05210 4.65533 R7 4.55382 -0.00017 0.00000 -0.02220 -0.02216 4.53166 R8 4.65687 0.00045 0.00000 0.00473 0.00467 4.66154 R9 5.15958 0.00145 0.00000 0.08874 0.08862 5.24821 R10 4.53208 -0.00003 0.00000 -0.00327 -0.00337 4.52871 R11 2.61790 -0.00015 0.00000 0.00604 0.00668 2.62458 R12 2.03251 0.00003 0.00000 0.00036 0.00036 2.03287 R13 5.02820 0.00079 0.00000 0.03429 0.03399 5.06219 R14 5.11690 0.00161 0.00000 0.10940 0.10922 5.22613 R15 5.39893 0.00092 0.00000 0.04220 0.04221 5.44114 R16 5.09740 -0.00028 0.00000 -0.03387 -0.03412 5.06328 R17 5.24213 0.00020 0.00000 0.00506 0.00536 5.24749 R18 2.03255 0.00003 0.00000 -0.00009 -0.00001 2.03255 R19 2.02901 -0.00004 0.00000 0.00106 0.00114 2.03015 R20 3.89736 -0.00068 0.00000 -0.06267 -0.06267 3.83470 R21 4.66116 0.00045 0.00000 0.00121 0.00118 4.66234 R22 4.52672 0.00001 0.00000 -0.00016 -0.00029 4.52643 R23 5.09549 -0.00033 0.00000 -0.03621 -0.03646 5.05903 R24 4.69908 -0.00064 0.00000 -0.04606 -0.04618 4.65290 R25 4.57167 -0.00029 0.00000 -0.03615 -0.03605 4.53562 R26 5.23967 0.00006 0.00000 -0.00360 -0.00333 5.23634 R27 2.03022 0.00004 0.00000 0.00250 0.00266 2.03287 R28 2.02724 0.00004 0.00000 0.00245 0.00275 2.02999 R29 2.61572 0.00047 0.00000 0.00766 0.00762 2.62334 R30 2.61827 -0.00004 0.00000 0.00587 0.00635 2.62462 R31 2.03238 0.00005 0.00000 0.00040 0.00040 2.03278 R32 2.03299 -0.00004 0.00000 -0.00016 -0.00007 2.03292 R33 2.02878 -0.00007 0.00000 0.00118 0.00133 2.03012 A1 2.00854 -0.00030 0.00000 -0.01861 -0.01984 1.98870 A2 2.09139 -0.00004 0.00000 -0.01028 -0.01085 2.08055 A3 2.25867 0.00044 0.00000 0.02924 0.02923 2.28790 A4 1.49230 0.00047 0.00000 0.02890 0.02904 1.52134 A5 1.46671 0.00058 0.00000 0.02913 0.02925 1.49595 A6 2.07894 -0.00010 0.00000 -0.00476 -0.00560 2.07334 A7 1.41055 0.00026 0.00000 0.02242 0.02252 1.43307 A8 2.10589 0.00028 0.00000 0.02981 0.02977 2.13566 A9 2.20446 0.00007 0.00000 0.01205 0.01200 2.21646 A10 0.84882 -0.00006 0.00000 0.00074 0.00059 0.84941 A11 0.86004 -0.00015 0.00000 -0.00270 -0.00285 0.85719 A12 0.75583 0.00001 0.00000 0.00361 0.00351 0.75933 A13 2.10756 -0.00009 0.00000 -0.00568 -0.00654 2.10102 A14 2.06774 -0.00002 0.00000 -0.00284 -0.00281 2.06494 A15 1.69037 -0.00004 0.00000 -0.00710 -0.00714 1.68323 A16 1.88348 -0.00016 0.00000 -0.01402 -0.01413 1.86934 A17 2.06656 -0.00006 0.00000 -0.00208 -0.00196 2.06460 A18 1.70875 -0.00050 0.00000 -0.02941 -0.02952 1.67923 A19 1.90485 -0.00062 0.00000 -0.03623 -0.03631 1.86853 A20 1.89288 0.00005 0.00000 0.01068 0.01054 1.90342 A21 1.49126 0.00015 0.00000 0.01676 0.01675 1.50801 A22 2.12809 0.00004 0.00000 0.00660 0.00648 2.13457 A23 1.89656 0.00018 0.00000 0.01175 0.01168 1.90824 A24 1.50271 0.00020 0.00000 0.01108 0.01110 1.51381 A25 0.93188 0.00001 0.00000 0.00124 0.00107 0.93295 A26 1.03684 -0.00008 0.00000 -0.00153 -0.00168 1.03516 A27 0.78146 -0.00012 0.00000 -0.01043 -0.01051 0.77094 A28 1.03773 -0.00004 0.00000 -0.00232 -0.00253 1.03520 A29 0.95590 -0.00008 0.00000 -0.00300 -0.00311 0.95279 A30 0.77551 -0.00015 0.00000 -0.00497 -0.00509 0.77042 A31 2.08588 -0.00005 0.00000 -0.00699 -0.00771 2.07817 A32 2.08582 -0.00018 0.00000 -0.00987 -0.01070 2.07512 A33 2.17523 0.00065 0.00000 0.03994 0.03988 2.21511 A34 2.00320 -0.00022 0.00000 -0.01294 -0.01348 1.98972 A35 1.50436 -0.00004 0.00000 0.00861 0.00856 1.51292 A36 1.49385 -0.00001 0.00000 0.00213 0.00228 1.49614 A37 2.27368 0.00012 0.00000 0.01145 0.01140 2.28507 A38 1.43641 0.00022 0.00000 0.00663 0.00676 1.44317 A39 2.13225 0.00019 0.00000 0.00975 0.00951 2.14176 A40 0.76299 -0.00010 0.00000 -0.00381 -0.00412 0.75887 A41 0.84787 0.00010 0.00000 0.00334 0.00324 0.85111 A42 0.85287 0.00012 0.00000 0.00512 0.00497 0.85784 A43 0.85143 -0.00007 0.00000 -0.00074 -0.00090 0.85053 A44 0.86044 -0.00016 0.00000 -0.00251 -0.00269 0.85775 A45 2.26388 0.00042 0.00000 0.02678 0.02668 2.29056 A46 0.75546 0.00003 0.00000 0.00401 0.00392 0.75938 A47 1.48667 0.00048 0.00000 0.03063 0.03073 1.51740 A48 1.41358 0.00029 0.00000 0.02310 0.02326 1.43684 A49 2.20477 0.00004 0.00000 0.01055 0.01046 2.21522 A50 1.47838 0.00055 0.00000 0.02417 0.02430 1.50269 A51 2.10130 0.00034 0.00000 0.03393 0.03389 2.13519 A52 2.00801 -0.00028 0.00000 -0.01835 -0.01978 1.98823 A53 2.09329 -0.00005 0.00000 -0.01042 -0.01085 2.08244 A54 2.07860 -0.00011 0.00000 -0.00510 -0.00593 2.07267 A55 0.93059 -0.00001 0.00000 0.00214 0.00198 0.93257 A56 1.03457 -0.00008 0.00000 0.00035 0.00020 1.03478 A57 1.68387 -0.00003 0.00000 -0.00361 -0.00373 1.68014 A58 1.90865 0.00000 0.00000 0.00206 0.00197 1.91063 A59 0.77871 -0.00011 0.00000 -0.00897 -0.00906 0.76965 A60 1.03402 -0.00002 0.00000 0.00004 -0.00017 1.03385 A61 0.95194 -0.00006 0.00000 -0.00016 -0.00030 0.95164 A62 1.87933 -0.00013 0.00000 -0.01091 -0.01106 1.86827 A63 1.50957 0.00008 0.00000 0.00691 0.00692 1.51649 A64 0.77551 -0.00016 0.00000 -0.00430 -0.00443 0.77109 A65 2.13830 -0.00002 0.00000 -0.00001 -0.00013 2.13817 A66 1.70945 -0.00051 0.00000 -0.02841 -0.02851 1.68094 A67 1.89696 0.00016 0.00000 0.00970 0.00969 1.90665 A68 1.89844 -0.00058 0.00000 -0.03158 -0.03168 1.86676 A69 1.50324 0.00017 0.00000 0.00844 0.00846 1.51170 A70 2.10724 -0.00011 0.00000 -0.00524 -0.00599 2.10125 A71 2.06766 -0.00001 0.00000 -0.00258 -0.00252 2.06514 A72 2.06781 -0.00005 0.00000 -0.00309 -0.00314 2.06467 A73 0.76308 -0.00009 0.00000 -0.00390 -0.00417 0.75890 A74 0.84754 0.00008 0.00000 0.00285 0.00272 0.85026 A75 2.18380 0.00059 0.00000 0.03488 0.03484 2.21863 A76 1.51603 -0.00007 0.00000 0.00232 0.00233 1.51836 A77 1.41862 0.00030 0.00000 0.01641 0.01649 1.43512 A78 0.85239 0.00011 0.00000 0.00515 0.00499 0.85738 A79 1.49208 -0.00004 0.00000 0.00014 0.00022 1.49230 A80 2.12032 0.00027 0.00000 0.01753 0.01739 2.13771 A81 2.27826 0.00008 0.00000 0.00678 0.00671 2.28497 A82 2.08445 -0.00006 0.00000 -0.00628 -0.00682 2.07764 A83 2.08644 -0.00019 0.00000 -0.01011 -0.01095 2.07548 A84 2.00214 -0.00020 0.00000 -0.01264 -0.01320 1.98895 D1 3.11914 -0.00010 0.00000 -0.00902 -0.00904 3.11010 D2 0.28722 0.00052 0.00000 0.02996 0.02981 0.31703 D3 2.30014 0.00055 0.00000 0.03703 0.03671 2.33685 D4 1.93844 0.00060 0.00000 0.04096 0.04073 1.97917 D5 -0.52029 -0.00115 0.00000 -0.08902 -0.08873 -0.60901 D6 2.93098 -0.00053 0.00000 -0.05004 -0.04987 2.88110 D7 -1.33929 -0.00050 0.00000 -0.04297 -0.04298 -1.38227 D8 -1.70099 -0.00045 0.00000 -0.03904 -0.03896 -1.73995 D9 1.23410 -0.00082 0.00000 -0.05264 -0.05264 1.18147 D10 -1.59782 -0.00020 0.00000 -0.01366 -0.01378 -1.61160 D11 0.41510 -0.00017 0.00000 -0.00659 -0.00689 0.40821 D12 0.05340 -0.00012 0.00000 -0.00266 -0.00287 0.05054 D13 -2.56584 0.00007 0.00000 0.00976 0.00990 -2.55594 D14 -3.02468 0.00004 0.00000 0.00792 0.00808 -3.01660 D15 -2.14791 -0.00016 0.00000 -0.00554 -0.00542 -2.15333 D16 1.98405 -0.00013 0.00000 -0.00162 -0.00146 1.98259 D17 -3.10357 0.00006 0.00000 0.00101 0.00095 -3.10262 D18 2.72078 0.00003 0.00000 -0.00082 -0.00087 2.71991 D19 -2.68564 -0.00017 0.00000 -0.01429 -0.01437 -2.70001 D20 1.44633 -0.00014 0.00000 -0.01037 -0.01041 1.43591 D21 -2.08124 0.00017 0.00000 0.00713 0.00707 -2.07416 D22 -2.54008 0.00014 0.00000 0.00530 0.00525 -2.53483 D23 -1.66331 -0.00006 0.00000 -0.00817 -0.00825 -1.67155 D24 2.46866 -0.00003 0.00000 -0.00424 -0.00429 2.46436 D25 0.91995 -0.00026 0.00000 -0.01636 -0.01652 0.90344 D26 -3.11501 0.00003 0.00000 0.00496 0.00502 -3.10999 D27 0.53466 0.00109 0.00000 0.07362 0.07337 0.60803 D28 -1.24137 0.00046 0.00000 0.04354 0.04364 -1.19773 D29 -0.28288 -0.00058 0.00000 -0.03412 -0.03398 -0.31686 D30 -2.91640 0.00047 0.00000 0.03454 0.03438 -2.88202 D31 1.59076 -0.00015 0.00000 0.00446 0.00464 1.59540 D32 -2.31196 -0.00043 0.00000 -0.02774 -0.02775 -2.33971 D33 1.33771 0.00062 0.00000 0.04091 0.04061 1.37832 D34 -0.43832 -0.00001 0.00000 0.01084 0.01087 -0.42745 D35 -1.95970 -0.00043 0.00000 -0.02562 -0.02563 -1.98533 D36 1.68997 0.00062 0.00000 0.04304 0.04273 1.73269 D37 -0.08606 -0.00001 0.00000 0.01296 0.01299 -0.07307 D38 2.67842 0.00022 0.00000 0.01678 0.01698 2.69540 D39 1.65804 0.00007 0.00000 0.00952 0.00966 1.66770 D40 2.16834 0.00014 0.00000 -0.00102 -0.00112 2.16723 D41 -1.45603 0.00019 0.00000 0.01409 0.01421 -1.44183 D42 -2.47641 0.00004 0.00000 0.00683 0.00689 -2.46953 D43 -1.96611 0.00011 0.00000 -0.00371 -0.00389 -1.97000 D44 3.08310 0.00000 0.00000 0.00642 0.00653 3.08963 D45 2.06273 -0.00015 0.00000 -0.00084 -0.00079 2.06193 D46 2.57303 -0.00008 0.00000 -0.01138 -0.01157 2.56146 D47 -2.74239 0.00002 0.00000 0.00840 0.00847 -2.73392 D48 2.52042 -0.00013 0.00000 0.00114 0.00114 2.52156 D49 3.03072 -0.00006 0.00000 -0.00940 -0.00963 3.02109 D50 2.42875 -0.00003 0.00000 -0.00364 -0.00371 2.42504 D51 -2.43023 0.00011 0.00000 0.00775 0.00778 -2.42245 D52 -3.13072 -0.00002 0.00000 -0.00495 -0.00493 -3.13564 D53 3.13463 -0.00001 0.00000 0.00202 0.00204 3.13666 D54 -1.72435 0.00013 0.00000 0.01342 0.01352 -1.71083 D55 -2.42484 0.00001 0.00000 0.00072 0.00082 -2.42402 D56 1.70621 -0.00011 0.00000 -0.00652 -0.00663 1.69958 D57 3.13042 0.00003 0.00000 0.00487 0.00485 3.13528 D58 2.42993 -0.00010 0.00000 -0.00783 -0.00785 2.42209 D59 -2.67624 -0.00023 0.00000 -0.02067 -0.02053 -2.69678 D60 -1.63913 -0.00046 0.00000 -0.03025 -0.03031 -1.66944 D61 -2.12337 -0.00044 0.00000 -0.02501 -0.02505 -2.14842 D62 1.44919 0.00002 0.00000 -0.00828 -0.00815 1.44105 D63 2.48630 -0.00021 0.00000 -0.01786 -0.01792 2.46838 D64 2.00206 -0.00019 0.00000 -0.01262 -0.01266 1.98940 D65 -3.09715 -0.00004 0.00000 -0.00269 -0.00269 -3.09983 D66 -2.06004 -0.00027 0.00000 -0.01227 -0.01246 -2.07249 D67 -2.54428 -0.00025 0.00000 -0.00703 -0.00720 -2.55148 D68 2.71876 0.00006 0.00000 0.00342 0.00350 2.72226 D69 -2.52732 -0.00017 0.00000 -0.00616 -0.00628 -2.53359 D70 -3.01156 -0.00015 0.00000 -0.00092 -0.00102 -3.01257 D71 -0.91220 0.00005 0.00000 0.00626 0.00594 -0.90626 D72 -2.04241 -0.00018 0.00000 -0.00008 -0.00044 -2.04285 D73 2.54785 0.00028 0.00000 0.00666 0.00683 2.55469 D74 3.01337 0.00019 0.00000 0.00108 0.00123 3.01461 D75 2.14441 0.00041 0.00000 0.01683 0.01700 2.16141 D76 -1.97911 0.00016 0.00000 0.00297 0.00304 -1.97607 D77 3.07646 0.00007 0.00000 0.01043 0.01034 3.08680 D78 -2.74120 -0.00002 0.00000 0.00485 0.00474 -2.73646 D79 2.67302 0.00020 0.00000 0.02060 0.02051 2.69353 D80 -1.45050 -0.00004 0.00000 0.00674 0.00655 -1.44396 D81 2.03988 0.00032 0.00000 0.02010 0.02027 2.06015 D82 2.50540 0.00023 0.00000 0.01452 0.01466 2.52007 D83 1.63644 0.00045 0.00000 0.03027 0.03043 1.66688 D84 -2.48708 0.00020 0.00000 0.01641 0.01647 -2.47061 D85 2.05028 -0.00017 0.00000 -0.01153 -0.01194 2.03834 D86 -0.43776 0.00020 0.00000 0.01443 0.01472 -0.42304 D87 -0.08091 0.00016 0.00000 0.01250 0.01267 -0.06824 D88 -1.24546 0.00080 0.00000 0.05419 0.05425 -1.19121 D89 1.58981 0.00017 0.00000 0.01351 0.01366 1.60347 D90 -2.31643 -0.00051 0.00000 -0.03034 -0.03005 -2.34648 D91 -1.95958 -0.00055 0.00000 -0.03227 -0.03210 -1.99168 D92 -3.12413 0.00009 0.00000 0.00943 0.00949 -3.11464 D93 -0.28886 -0.00053 0.00000 -0.03125 -0.03111 -0.31997 D94 1.32088 0.00055 0.00000 0.05052 0.05053 1.37140 D95 1.67772 0.00051 0.00000 0.04859 0.04848 1.72620 D96 0.51318 0.00115 0.00000 0.09028 0.09006 0.60324 D97 -2.93474 0.00053 0.00000 0.04960 0.04946 -2.88527 D98 0.40965 0.00007 0.00000 -0.00004 0.00012 0.40977 D99 2.30616 0.00040 0.00000 0.02659 0.02664 2.33280 D100 -1.34788 -0.00062 0.00000 -0.03967 -0.03934 -1.38722 D101 0.05332 0.00008 0.00000 -0.00075 -0.00067 0.05265 D102 1.94983 0.00041 0.00000 0.02588 0.02586 1.97569 D103 -1.70421 -0.00061 0.00000 -0.04038 -0.04013 -1.74434 D104 1.21432 -0.00038 0.00000 -0.03194 -0.03187 1.18245 D105 3.11084 -0.00005 0.00000 -0.00532 -0.00535 3.10549 D106 -0.54320 -0.00107 0.00000 -0.07158 -0.07133 -0.61453 D107 -1.62092 0.00024 0.00000 0.00865 0.00860 -1.61232 D108 0.27559 0.00057 0.00000 0.03528 0.03513 0.31072 D109 2.90474 -0.00045 0.00000 -0.03098 -0.03086 2.87388 Item Value Threshold Converged? Maximum Force 0.001605 0.000450 NO RMS Force 0.000366 0.000300 NO Maximum Displacement 0.062881 0.001800 NO RMS Displacement 0.011623 0.001200 NO Predicted change in Energy=-1.113973D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013754 -2.241779 1.394207 2 1 0 -0.954703 -2.707259 1.341543 3 1 0 -0.013264 -1.212686 1.701082 4 6 0 1.118015 -3.011911 1.733253 5 6 0 2.385025 -2.444337 1.771996 6 1 0 1.040814 -4.081241 1.644916 7 1 0 3.229564 -3.066949 2.008582 8 1 0 2.487893 -1.425925 2.098183 9 6 0 2.731679 -2.089116 -0.195602 10 1 0 3.704002 -1.631338 -0.148010 11 1 0 2.749974 -3.120079 -0.496827 12 6 0 1.631237 -1.313731 -0.534633 13 6 0 0.361106 -1.874458 -0.571594 14 1 0 1.714386 -0.244654 -0.449260 15 1 0 -0.480538 -1.246128 -0.804239 16 1 0 0.251356 -2.890734 -0.902107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075804 0.000000 3 H 1.074214 1.802588 0.000000 4 C 1.388325 2.131293 2.125567 0.000000 5 C 2.409706 3.377603 2.696996 1.388869 0.000000 6 H 2.121634 2.441711 3.056607 1.075747 2.121912 7 H 3.376359 4.252342 3.748171 2.130135 1.075577 8 H 2.698622 3.750438 2.541446 2.127226 1.074311 9 C 3.152445 4.041575 3.449674 2.678795 2.029234 10 H 4.045862 5.007984 4.172826 3.483168 2.467203 11 H 3.440104 4.156279 4.013034 2.765547 2.395281 12 C 2.682898 3.485547 2.777232 2.879325 2.677126 13 C 2.029766 2.466781 2.396488 2.679372 3.148560 14 H 3.206092 4.049128 2.923326 3.574456 3.197240 15 H 2.463495 2.638962 2.548745 3.480262 4.035362 16 H 2.398052 2.553861 3.108451 2.776852 3.450021 6 7 8 9 10 6 H 0.000000 7 H 2.439604 0.000000 8 H 3.057809 1.803071 0.000000 9 C 3.196106 2.462209 2.400146 0.000000 10 H 4.038462 2.633811 2.562518 1.075750 0.000000 11 H 2.903812 2.551452 3.110132 1.074224 1.802275 12 C 3.571854 3.477983 2.770950 1.388213 2.132300 13 C 3.200752 4.038242 3.442690 2.409785 3.378385 14 H 4.422519 4.037587 2.912590 2.121620 2.443812 15 H 4.043605 4.999221 4.155473 3.376300 4.253163 16 H 2.920253 4.168080 4.018644 2.700693 3.751734 11 12 13 14 15 11 H 0.000000 12 C 2.125063 0.000000 13 C 2.695153 1.388889 0.000000 14 H 3.056596 1.075700 2.121932 0.000000 15 H 3.747319 2.129988 1.075773 2.438575 0.000000 16 H 2.541642 2.127451 1.074291 3.057331 1.802769 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 -1.005192 1.187861 0.254618 2 1 0 -1.344550 2.102268 -0.199311 3 1 0 -0.850756 1.258800 1.315303 4 6 0 -1.411182 -0.026366 -0.282292 5 6 0 -0.957854 -1.221370 0.261229 6 1 0 -1.796680 -0.036765 -1.286540 7 1 0 -1.262326 -2.149268 -0.189513 8 1 0 -0.799426 -1.282118 1.322056 9 6 0 1.002992 -1.187061 -0.260017 10 1 0 1.344374 -2.105111 0.184822 11 1 0 0.841045 -1.250603 -1.320061 12 6 0 1.411923 0.023917 0.281685 13 6 0 0.959274 1.222322 -0.254924 14 1 0 1.801114 0.028974 1.284498 15 1 0 1.263223 2.147240 0.202708 16 1 0 0.804220 1.290768 -1.315761 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5949162 4.0181325 2.4697825 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6688540964 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.619285232 A.U. after 12 cycles Convg = 0.9369D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000185841 0.000302470 -0.000871069 2 1 0.000031409 -0.000050141 -0.000241938 3 1 -0.000260137 -0.000116516 0.000181779 4 6 0.000198182 0.000523047 0.000782193 5 6 0.000103109 -0.000452578 -0.000848347 6 1 -0.000003478 -0.000016777 0.000186715 7 1 0.000257914 -0.000007080 0.000072315 8 1 0.000102213 -0.000257735 0.000116851 9 6 -0.000152323 -0.000481185 0.000940118 10 1 -0.000084768 0.000216647 0.000293426 11 1 0.000354880 0.000157713 -0.000310123 12 6 -0.000357623 -0.000307721 -0.000789307 13 6 -0.000234827 0.000309960 0.000711333 14 1 0.000033453 0.000039684 -0.000082656 15 1 -0.000144115 -0.000063600 -0.000068708 16 1 -0.000029730 0.000203811 -0.000072582 ------------------------------------------------------------------- Cartesian Forces: Max 0.000940118 RMS 0.000360375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000271366 RMS 0.000067062 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03038 0.00301 0.00611 0.00724 0.00741 Eigenvalues --- 0.00780 0.00913 0.00983 0.00995 0.01126 Eigenvalues --- 0.01173 0.01230 0.01320 0.01328 0.01480 Eigenvalues --- 0.01639 0.01722 0.01958 0.02381 0.02744 Eigenvalues --- 0.03047 0.03394 0.03529 0.04370 0.05123 Eigenvalues --- 0.05637 0.06016 0.06993 0.16604 0.22472 Eigenvalues --- 0.22773 0.25693 0.25950 0.27408 0.28025 Eigenvalues --- 0.28620 0.30765 0.30827 0.31087 0.32647 Eigenvalues --- 0.39055 0.39102 Eigenvectors required to have negative eigenvalues: R20 R5 R6 R24 D92 1 -0.29563 0.29143 0.23631 -0.23413 -0.16976 D1 R22 R10 D93 D2 1 -0.16872 -0.13854 0.13798 -0.13603 -0.13427 RFO step: Lambda0=2.150754609D-08 Lambda=-5.55913248D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00275215 RMS(Int)= 0.00001695 Iteration 2 RMS(Cart)= 0.00000788 RMS(Int)= 0.00001132 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03298 0.00006 0.00000 0.00023 0.00023 2.03320 R2 2.02997 -0.00003 0.00000 0.00030 0.00031 2.03028 R3 2.62355 0.00022 0.00000 0.00154 0.00155 2.62511 R4 5.06994 -0.00012 0.00000 -0.00509 -0.00508 5.06486 R5 3.83570 -0.00014 0.00000 -0.01199 -0.01198 3.82372 R6 4.65533 -0.00004 0.00000 -0.00823 -0.00823 4.64710 R7 4.53166 -0.00011 0.00000 -0.00703 -0.00702 4.52464 R8 4.66154 -0.00015 0.00000 -0.01186 -0.01185 4.64969 R9 5.24821 0.00003 0.00000 0.00595 0.00594 5.25415 R10 4.52871 -0.00006 0.00000 -0.00349 -0.00349 4.52521 R11 2.62458 -0.00004 0.00000 0.00070 0.00072 2.62531 R12 2.03287 0.00000 0.00000 0.00020 0.00020 2.03307 R13 5.06219 -0.00012 0.00000 -0.00075 -0.00077 5.06142 R14 5.22613 0.00010 0.00000 0.01892 0.01890 5.24503 R15 5.44114 0.00001 0.00000 0.00155 0.00154 5.44268 R16 5.06328 0.00014 0.00000 -0.00321 -0.00321 5.06006 R17 5.24749 0.00014 0.00000 0.00165 0.00165 5.24914 R18 2.03255 0.00018 0.00000 0.00029 0.00030 2.03285 R19 2.03015 -0.00008 0.00000 0.00014 0.00013 2.03028 R20 3.83470 -0.00016 0.00000 -0.01206 -0.01207 3.82263 R21 4.66234 -0.00015 0.00000 -0.01292 -0.01290 4.64944 R22 4.52643 -0.00004 0.00000 -0.00232 -0.00232 4.52411 R23 5.05903 0.00013 0.00000 -0.00113 -0.00116 5.05787 R24 4.65290 -0.00003 0.00000 -0.00703 -0.00704 4.64586 R25 4.53562 -0.00013 0.00000 -0.01000 -0.00999 4.52563 R26 5.23634 0.00014 0.00000 0.00713 0.00712 5.24346 R27 2.03287 0.00007 0.00000 0.00035 0.00035 2.03322 R28 2.02999 -0.00004 0.00000 0.00005 0.00007 2.03006 R29 2.62334 0.00027 0.00000 0.00165 0.00168 2.62502 R30 2.62462 0.00001 0.00000 0.00082 0.00083 2.62545 R31 2.03278 0.00004 0.00000 0.00022 0.00022 2.03300 R32 2.03292 0.00008 0.00000 0.00022 0.00022 2.03314 R33 2.03012 -0.00009 0.00000 0.00004 0.00004 2.03016 A1 1.98870 -0.00006 0.00000 -0.00246 -0.00247 1.98624 A2 2.08055 0.00002 0.00000 -0.00244 -0.00244 2.07811 A3 2.28790 -0.00002 0.00000 -0.00029 -0.00029 2.28761 A4 1.52134 -0.00006 0.00000 -0.00053 -0.00052 1.52081 A5 1.49595 -0.00001 0.00000 -0.00215 -0.00215 1.49380 A6 2.07334 0.00000 0.00000 0.00129 0.00127 2.07462 A7 1.43307 0.00002 0.00000 0.00233 0.00232 1.43539 A8 2.13566 0.00003 0.00000 0.00447 0.00446 2.14011 A9 2.21646 0.00008 0.00000 0.00389 0.00389 2.22035 A10 0.84941 0.00005 0.00000 0.00131 0.00131 0.85072 A11 0.85719 -0.00001 0.00000 0.00108 0.00108 0.85827 A12 0.75933 0.00001 0.00000 0.00078 0.00077 0.76011 A13 2.10102 0.00006 0.00000 0.00153 0.00149 2.10251 A14 2.06494 -0.00001 0.00000 -0.00175 -0.00175 2.06319 A15 1.68323 0.00000 0.00000 -0.00231 -0.00230 1.68093 A16 1.86934 -0.00002 0.00000 -0.00210 -0.00210 1.86724 A17 2.06460 -0.00007 0.00000 -0.00129 -0.00127 2.06334 A18 1.67923 0.00005 0.00000 -0.00086 -0.00087 1.67836 A19 1.86853 0.00000 0.00000 -0.00246 -0.00246 1.86607 A20 1.90342 -0.00001 0.00000 0.00406 0.00405 1.90748 A21 1.50801 0.00000 0.00000 0.00500 0.00500 1.51301 A22 2.13457 0.00001 0.00000 0.00195 0.00194 2.13651 A23 1.90824 0.00002 0.00000 0.00125 0.00124 1.90948 A24 1.51381 0.00005 0.00000 0.00132 0.00131 1.51513 A25 0.93295 0.00006 0.00000 0.00128 0.00128 0.93423 A26 1.03516 0.00002 0.00000 0.00157 0.00157 1.03673 A27 0.77094 0.00003 0.00000 -0.00078 -0.00078 0.77016 A28 1.03520 0.00006 0.00000 0.00151 0.00151 1.03671 A29 0.95279 0.00005 0.00000 0.00250 0.00250 0.95529 A30 0.77042 -0.00004 0.00000 -0.00027 -0.00026 0.77016 A31 2.07817 0.00008 0.00000 -0.00014 -0.00016 2.07801 A32 2.07512 -0.00009 0.00000 -0.00113 -0.00113 2.07399 A33 2.21511 0.00006 0.00000 0.00611 0.00607 2.22118 A34 1.98972 -0.00003 0.00000 -0.00293 -0.00295 1.98677 A35 1.51292 -0.00002 0.00000 0.00425 0.00426 1.51718 A36 1.49614 0.00000 0.00000 -0.00150 -0.00150 1.49464 A37 2.28507 0.00005 0.00000 0.00214 0.00213 2.28720 A38 1.44317 0.00001 0.00000 -0.00432 -0.00431 1.43886 A39 2.14176 0.00002 0.00000 -0.00031 -0.00034 2.14141 A40 0.75887 0.00001 0.00000 0.00090 0.00090 0.75977 A41 0.85111 0.00006 0.00000 0.00063 0.00063 0.85174 A42 0.85784 0.00003 0.00000 0.00100 0.00101 0.85885 A43 0.85053 0.00006 0.00000 0.00076 0.00077 0.85130 A44 0.85775 -0.00002 0.00000 0.00066 0.00067 0.85842 A45 2.29056 -0.00003 0.00000 -0.00182 -0.00185 2.28871 A46 0.75938 0.00003 0.00000 0.00078 0.00078 0.76016 A47 1.51740 -0.00006 0.00000 0.00142 0.00143 1.51883 A48 1.43684 0.00004 0.00000 0.00078 0.00079 1.43763 A49 2.21522 0.00009 0.00000 0.00469 0.00467 2.21989 A50 1.50269 -0.00003 0.00000 -0.00585 -0.00584 1.49684 A51 2.13519 0.00006 0.00000 0.00529 0.00525 2.14044 A52 1.98823 -0.00004 0.00000 -0.00224 -0.00225 1.98598 A53 2.08244 0.00000 0.00000 -0.00331 -0.00331 2.07912 A54 2.07267 0.00000 0.00000 0.00130 0.00128 2.07395 A55 0.93257 0.00005 0.00000 0.00149 0.00149 0.93406 A56 1.03478 0.00002 0.00000 0.00163 0.00163 1.03640 A57 1.68014 -0.00002 0.00000 -0.00057 -0.00058 1.67956 A58 1.91063 -0.00002 0.00000 -0.00040 -0.00041 1.91022 A59 0.76965 0.00003 0.00000 0.00010 0.00010 0.76975 A60 1.03385 0.00006 0.00000 0.00247 0.00247 1.03632 A61 0.95164 0.00005 0.00000 0.00313 0.00312 0.95476 A62 1.86827 -0.00002 0.00000 -0.00141 -0.00141 1.86686 A63 1.51649 -0.00002 0.00000 -0.00024 -0.00025 1.51625 A64 0.77109 -0.00005 0.00000 -0.00073 -0.00072 0.77036 A65 2.13817 -0.00002 0.00000 -0.00036 -0.00036 2.13781 A66 1.68094 0.00004 0.00000 -0.00173 -0.00173 1.67921 A67 1.90665 0.00001 0.00000 0.00210 0.00209 1.90874 A68 1.86676 0.00000 0.00000 -0.00139 -0.00139 1.86537 A69 1.51170 0.00004 0.00000 0.00239 0.00238 1.51408 A70 2.10125 0.00004 0.00000 0.00142 0.00138 2.10263 A71 2.06514 -0.00001 0.00000 -0.00178 -0.00177 2.06337 A72 2.06467 -0.00005 0.00000 -0.00147 -0.00147 2.06320 A73 0.75890 0.00001 0.00000 0.00086 0.00086 0.75976 A74 0.85026 0.00006 0.00000 0.00096 0.00096 0.85122 A75 2.21863 0.00003 0.00000 0.00369 0.00369 2.22232 A76 1.51836 -0.00001 0.00000 0.00122 0.00122 1.51958 A77 1.43512 0.00003 0.00000 0.00019 0.00019 1.43531 A78 0.85738 0.00003 0.00000 0.00136 0.00136 0.85874 A79 1.49230 0.00001 0.00000 0.00011 0.00011 1.49241 A80 2.13771 0.00003 0.00000 0.00206 0.00206 2.13977 A81 2.28497 0.00005 0.00000 0.00184 0.00184 2.28682 A82 2.07764 0.00006 0.00000 -0.00029 -0.00030 2.07733 A83 2.07548 -0.00008 0.00000 -0.00077 -0.00077 2.07471 A84 1.98895 0.00000 0.00000 -0.00235 -0.00236 1.98659 D1 3.11010 -0.00007 0.00000 -0.00644 -0.00645 3.10365 D2 0.31703 0.00001 0.00000 -0.00136 -0.00136 0.31567 D3 2.33685 -0.00001 0.00000 0.00134 0.00133 2.33817 D4 1.97917 -0.00001 0.00000 0.00278 0.00278 1.98195 D5 -0.60901 -0.00017 0.00000 -0.01396 -0.01397 -0.62299 D6 2.88110 -0.00009 0.00000 -0.00888 -0.00888 2.87222 D7 -1.38227 -0.00011 0.00000 -0.00619 -0.00619 -1.38846 D8 -1.73995 -0.00010 0.00000 -0.00474 -0.00474 -1.74469 D9 1.18147 -0.00007 0.00000 -0.00659 -0.00659 1.17488 D10 -1.61160 0.00000 0.00000 -0.00150 -0.00150 -1.61310 D11 0.40821 -0.00002 0.00000 0.00119 0.00119 0.40940 D12 0.05054 -0.00001 0.00000 0.00263 0.00264 0.05318 D13 -2.55594 0.00004 0.00000 0.00489 0.00488 -2.55106 D14 -3.01660 0.00007 0.00000 0.00585 0.00585 -3.01075 D15 -2.15333 -0.00003 0.00000 -0.00081 -0.00079 -2.15412 D16 1.98259 0.00000 0.00000 0.00161 0.00162 1.98421 D17 -3.10262 0.00001 0.00000 0.00168 0.00167 -3.10094 D18 2.71991 0.00005 0.00000 0.00264 0.00264 2.72255 D19 -2.70001 -0.00006 0.00000 -0.00402 -0.00400 -2.70401 D20 1.43591 -0.00003 0.00000 -0.00160 -0.00159 1.43432 D21 -2.07416 0.00001 0.00000 0.00160 0.00159 -2.07257 D22 -2.53483 0.00004 0.00000 0.00257 0.00256 -2.53227 D23 -1.67155 -0.00006 0.00000 -0.00409 -0.00408 -1.67563 D24 2.46436 -0.00003 0.00000 -0.00167 -0.00167 2.46269 D25 0.90344 0.00005 0.00000 0.00013 0.00013 0.90356 D26 -3.10999 0.00005 0.00000 0.00414 0.00415 -3.10585 D27 0.60803 0.00013 0.00000 0.01294 0.01294 0.62097 D28 -1.19773 0.00015 0.00000 0.01568 0.01572 -1.18201 D29 -0.31686 -0.00002 0.00000 -0.00104 -0.00104 -0.31790 D30 -2.88202 0.00006 0.00000 0.00776 0.00776 -2.87426 D31 1.59540 0.00008 0.00000 0.01051 0.01054 1.60594 D32 -2.33971 -0.00005 0.00000 -0.00149 -0.00148 -2.34119 D33 1.37832 0.00003 0.00000 0.00731 0.00732 1.38563 D34 -0.42745 0.00005 0.00000 0.01006 0.01010 -0.41735 D35 -1.98533 -0.00005 0.00000 -0.00074 -0.00075 -1.98608 D36 1.73269 0.00003 0.00000 0.00805 0.00805 1.74074 D37 -0.07307 0.00005 0.00000 0.01080 0.01083 -0.06224 D38 2.69540 0.00009 0.00000 0.00632 0.00632 2.70171 D39 1.66770 0.00007 0.00000 0.00592 0.00592 1.67362 D40 2.16723 -0.00001 0.00000 -0.00704 -0.00702 2.16021 D41 -1.44183 0.00007 0.00000 0.00470 0.00470 -1.43713 D42 -2.46953 0.00006 0.00000 0.00430 0.00430 -2.46523 D43 -1.97000 -0.00002 0.00000 -0.00866 -0.00864 -1.97864 D44 3.08963 0.00003 0.00000 0.00565 0.00564 3.09527 D45 2.06193 0.00001 0.00000 0.00525 0.00524 2.06717 D46 2.56146 -0.00007 0.00000 -0.00771 -0.00770 2.55376 D47 -2.73392 -0.00001 0.00000 0.00510 0.00508 -2.72884 D48 2.52156 -0.00003 0.00000 0.00469 0.00469 2.52625 D49 3.02109 -0.00011 0.00000 -0.00826 -0.00825 3.01284 D50 2.42504 -0.00006 0.00000 -0.00403 -0.00404 2.42100 D51 -2.42245 0.00004 0.00000 0.00183 0.00183 -2.42063 D52 -3.13564 0.00000 0.00000 -0.00362 -0.00363 -3.13927 D53 3.13666 0.00000 0.00000 0.00275 0.00276 3.13942 D54 -1.71083 0.00010 0.00000 0.00862 0.00862 -1.70221 D55 -2.42402 0.00006 0.00000 0.00316 0.00317 -2.42085 D56 1.69958 -0.00009 0.00000 -0.00242 -0.00243 1.69716 D57 3.13528 0.00001 0.00000 0.00344 0.00343 3.13871 D58 2.42209 -0.00002 0.00000 -0.00201 -0.00202 2.42007 D59 -2.69678 -0.00008 0.00000 -0.00660 -0.00658 -2.70336 D60 -1.66944 -0.00011 0.00000 -0.00652 -0.00651 -1.67595 D61 -2.14842 -0.00008 0.00000 -0.00522 -0.00521 -2.15363 D62 1.44105 -0.00003 0.00000 -0.00519 -0.00519 1.43586 D63 2.46838 -0.00006 0.00000 -0.00511 -0.00511 2.46327 D64 1.98940 -0.00003 0.00000 -0.00381 -0.00381 1.98559 D65 -3.09983 -0.00005 0.00000 -0.00062 -0.00063 -3.10046 D66 -2.07249 -0.00007 0.00000 -0.00054 -0.00056 -2.07305 D67 -2.55148 -0.00004 0.00000 0.00075 0.00074 -2.55073 D68 2.72226 -0.00001 0.00000 0.00115 0.00115 2.72341 D69 -2.53359 -0.00004 0.00000 0.00123 0.00123 -2.53237 D70 -3.01257 -0.00001 0.00000 0.00252 0.00253 -3.01005 D71 -0.90626 0.00004 0.00000 0.00152 0.00152 -0.90474 D72 -2.04285 0.00009 0.00000 0.00880 0.00879 -2.03406 D73 2.55469 0.00006 0.00000 -0.00167 -0.00167 2.55301 D74 3.01461 0.00003 0.00000 -0.00279 -0.00280 3.01181 D75 2.16141 0.00007 0.00000 -0.00156 -0.00156 2.15985 D76 -1.97607 0.00003 0.00000 -0.00329 -0.00330 -1.97937 D77 3.08680 0.00006 0.00000 0.00823 0.00822 3.09502 D78 -2.73646 0.00003 0.00000 0.00710 0.00709 -2.72938 D79 2.69353 0.00007 0.00000 0.00833 0.00833 2.70186 D80 -1.44396 0.00003 0.00000 0.00660 0.00659 -1.43736 D81 2.06015 0.00009 0.00000 0.00775 0.00775 2.06790 D82 2.52007 0.00006 0.00000 0.00663 0.00663 2.52669 D83 1.66688 0.00010 0.00000 0.00785 0.00786 1.67474 D84 -2.47061 0.00006 0.00000 0.00612 0.00613 -2.46448 D85 2.03834 0.00001 0.00000 -0.00566 -0.00565 2.03269 D86 -0.42304 0.00002 0.00000 0.00713 0.00714 -0.41589 D87 -0.06824 0.00001 0.00000 0.00734 0.00734 -0.06090 D88 -1.19121 0.00006 0.00000 0.01178 0.01180 -1.17941 D89 1.60347 -0.00002 0.00000 0.00559 0.00560 1.60907 D90 -2.34648 0.00003 0.00000 0.00420 0.00422 -2.34226 D91 -1.99168 0.00003 0.00000 0.00441 0.00441 -1.98727 D92 -3.11464 0.00007 0.00000 0.00885 0.00887 -3.10578 D93 -0.31997 -0.00001 0.00000 0.00266 0.00267 -0.31730 D94 1.37140 0.00014 0.00000 0.01288 0.01289 1.38429 D95 1.72620 0.00013 0.00000 0.01308 0.01309 1.73929 D96 0.60324 0.00018 0.00000 0.01753 0.01754 0.62078 D97 -2.88527 0.00010 0.00000 0.01134 0.01135 -2.87393 D98 0.40977 -0.00001 0.00000 0.00010 0.00010 0.40986 D99 2.33280 0.00006 0.00000 0.00488 0.00488 2.33768 D100 -1.38722 0.00000 0.00000 -0.00222 -0.00222 -1.38944 D101 0.05265 0.00000 0.00000 0.00080 0.00079 0.05344 D102 1.97569 0.00007 0.00000 0.00558 0.00558 1.98126 D103 -1.74434 0.00001 0.00000 -0.00152 -0.00152 -1.74586 D104 1.18245 -0.00011 0.00000 -0.00697 -0.00698 1.17547 D105 3.10549 -0.00004 0.00000 -0.00220 -0.00220 3.10329 D106 -0.61453 -0.00010 0.00000 -0.00930 -0.00930 -0.62383 D107 -1.61232 -0.00003 0.00000 -0.00072 -0.00073 -1.61304 D108 0.31072 0.00003 0.00000 0.00406 0.00406 0.31478 D109 2.87388 -0.00002 0.00000 -0.00305 -0.00304 2.87084 Item Value Threshold Converged? Maximum Force 0.000271 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.017766 0.001800 NO RMS Displacement 0.002752 0.001200 NO Predicted change in Energy=-2.796253D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013777 -2.239254 1.391411 2 1 0 -0.954089 -2.706240 1.338744 3 1 0 -0.017239 -1.210812 1.700655 4 6 0 1.117173 -3.009971 1.735271 5 6 0 2.386866 -2.447104 1.768148 6 1 0 1.036849 -4.079469 1.650536 7 1 0 3.229626 -3.072303 2.004983 8 1 0 2.494423 -1.430235 2.097846 9 6 0 2.732229 -2.088464 -0.192470 10 1 0 3.701871 -1.624920 -0.141887 11 1 0 2.759375 -3.117483 -0.499743 12 6 0 1.630460 -1.315551 -0.536444 13 6 0 0.359412 -1.875568 -0.568824 14 1 0 1.713085 -0.246182 -0.452752 15 1 0 -0.481923 -1.247397 -0.803556 16 1 0 0.248405 -2.891373 -0.900431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075925 0.000000 3 H 1.074378 1.801381 0.000000 4 C 1.389146 2.130636 2.127219 0.000000 5 C 2.411780 3.378390 2.704199 1.389252 0.000000 6 H 2.121370 2.438607 3.056600 1.075852 2.121554 7 H 3.378184 4.252217 3.754983 2.130514 1.075737 8 H 2.703177 3.754552 2.552323 2.126933 1.074380 9 C 3.149824 4.039208 3.451633 2.678388 2.022850 10 H 4.041094 5.003947 4.171118 3.481774 2.460378 11 H 3.447615 4.164009 4.023273 2.775549 2.394055 12 C 2.680208 3.482850 2.780377 2.880141 2.676511 13 C 2.023425 2.460511 2.394640 2.677671 3.146214 14 H 3.203268 4.046624 2.926038 3.575065 3.198506 15 H 2.459141 2.634504 2.547223 3.479858 4.035208 16 H 2.394337 2.548367 3.108135 2.777723 3.448435 6 7 8 9 10 6 H 0.000000 7 H 2.438911 0.000000 8 H 3.056640 1.801537 0.000000 9 C 3.199232 2.458484 2.394862 0.000000 10 H 4.042268 2.631917 2.551908 1.075935 0.000000 11 H 2.918255 2.548888 3.108773 1.074259 1.801139 12 C 3.574143 3.478845 2.774720 1.389103 2.131226 13 C 3.200259 4.036680 3.444956 2.411893 3.378924 14 H 4.424388 4.040708 2.918566 2.121416 2.439841 15 H 4.043497 4.999377 4.160553 3.378104 4.252582 16 H 2.922439 4.166755 4.021093 2.704673 3.755758 11 12 13 14 15 11 H 0.000000 12 C 2.126677 0.000000 13 C 2.703136 1.389328 0.000000 14 H 3.056354 1.075817 2.121510 0.000000 15 H 3.754402 2.130295 1.075891 2.437941 0.000000 16 H 2.552772 2.127388 1.074312 3.056590 1.801505 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 -1.000716 1.189305 0.255543 2 1 0 -1.340142 2.102974 -0.200104 3 1 0 -0.848936 1.264176 1.316507 4 6 0 -1.412464 -0.024973 -0.278984 5 6 0 -0.955994 -1.222059 0.258269 6 1 0 -1.802273 -0.033236 -1.281700 7 1 0 -1.262963 -2.148538 -0.194076 8 1 0 -0.799995 -1.287676 1.319236 9 6 0 0.999651 -1.189024 -0.257756 10 1 0 1.339825 -2.104402 0.193908 11 1 0 0.845121 -1.260495 -1.318438 12 6 0 1.412742 0.023887 0.278723 13 6 0 0.956761 1.222487 -0.255760 14 1 0 1.803872 0.030060 1.280901 15 1 0 1.263394 2.147488 0.200189 16 1 0 0.802224 1.291916 -1.316630 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5912730 4.0275875 2.4701724 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7042792174 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.619318799 A.U. after 11 cycles Convg = 0.1758D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000171671 0.000166982 -0.000149832 2 1 0.000017774 -0.000080101 -0.000106270 3 1 0.000037939 -0.000084628 -0.000075842 4 6 0.000034890 0.000138777 -0.000000650 5 6 -0.000011374 0.000103532 -0.000116068 6 1 0.000009362 0.000009572 0.000055447 7 1 0.000108683 -0.000136848 0.000006440 8 1 0.000051856 -0.000110316 -0.000048189 9 6 -0.000118277 -0.000233728 0.000232341 10 1 -0.000073897 0.000159350 0.000119801 11 1 0.000025608 -0.000000393 0.000012489 12 6 -0.000248003 -0.000089455 -0.000023488 13 6 0.000017342 0.000047401 0.000049688 14 1 0.000010007 0.000010057 -0.000011298 15 1 -0.000042171 0.000046737 -0.000010027 16 1 0.000008589 0.000053061 0.000065458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000248003 RMS 0.000098240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000122836 RMS 0.000024155 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03038 0.00279 0.00595 0.00660 0.00736 Eigenvalues --- 0.00780 0.00857 0.00981 0.00994 0.01126 Eigenvalues --- 0.01188 0.01229 0.01316 0.01327 0.01509 Eigenvalues --- 0.01639 0.01721 0.01957 0.02366 0.02696 Eigenvalues --- 0.03045 0.03386 0.03526 0.04367 0.05110 Eigenvalues --- 0.05617 0.06006 0.06977 0.16586 0.22448 Eigenvalues --- 0.22761 0.25678 0.25933 0.27375 0.28015 Eigenvalues --- 0.28574 0.30765 0.30819 0.31078 0.32633 Eigenvalues --- 0.39055 0.39102 Eigenvectors required to have negative eigenvalues: R20 R5 R24 R6 D1 1 -0.29847 0.28920 -0.23556 0.23460 -0.16938 D92 R22 R10 D93 R11 1 -0.16788 -0.13958 0.13730 -0.13529 0.13426 RFO step: Lambda0=6.937054501D-08 Lambda=-7.00601758D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00139420 RMS(Int)= 0.00000361 Iteration 2 RMS(Cart)= 0.00000182 RMS(Int)= 0.00000219 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03320 0.00004 0.00000 0.00020 0.00020 2.03341 R2 2.03028 -0.00005 0.00000 -0.00019 -0.00020 2.03008 R3 2.62511 -0.00001 0.00000 0.00029 0.00030 2.62540 R4 5.06486 -0.00010 0.00000 -0.00546 -0.00546 5.05940 R5 3.82372 -0.00002 0.00000 -0.00534 -0.00534 3.81838 R6 4.64710 0.00002 0.00000 -0.00370 -0.00370 4.64341 R7 4.52464 -0.00005 0.00000 -0.00462 -0.00462 4.52002 R8 4.64969 -0.00004 0.00000 -0.00529 -0.00529 4.64441 R9 5.25415 -0.00009 0.00000 -0.00522 -0.00522 5.24893 R10 4.52521 -0.00004 0.00000 -0.00431 -0.00431 4.52090 R11 2.62531 -0.00002 0.00000 0.00018 0.00018 2.62549 R12 2.03307 -0.00001 0.00000 0.00001 0.00001 2.03308 R13 5.06142 -0.00009 0.00000 -0.00246 -0.00246 5.05896 R14 5.24503 -0.00004 0.00000 0.00278 0.00278 5.24781 R15 5.44268 -0.00002 0.00000 -0.00118 -0.00118 5.44150 R16 5.06006 0.00003 0.00000 -0.00131 -0.00131 5.05875 R17 5.24914 0.00001 0.00000 -0.00174 -0.00174 5.24739 R18 2.03285 0.00012 0.00000 0.00024 0.00024 2.03309 R19 2.03028 -0.00006 0.00000 -0.00019 -0.00019 2.03010 R20 3.82263 -0.00005 0.00000 -0.00456 -0.00456 3.81807 R21 4.64944 -0.00006 0.00000 -0.00572 -0.00572 4.64372 R22 4.52411 -0.00002 0.00000 -0.00342 -0.00342 4.52068 R23 5.05787 0.00003 0.00000 0.00043 0.00043 5.05830 R24 4.64586 0.00003 0.00000 -0.00188 -0.00188 4.64398 R25 4.52563 -0.00007 0.00000 -0.00625 -0.00625 4.51938 R26 5.24346 0.00003 0.00000 0.00248 0.00248 5.24594 R27 2.03322 0.00003 0.00000 0.00022 0.00022 2.03344 R28 2.03006 0.00000 0.00000 -0.00004 -0.00004 2.03002 R29 2.62502 0.00004 0.00000 0.00045 0.00045 2.62548 R30 2.62545 -0.00007 0.00000 -0.00002 -0.00002 2.62543 R31 2.03300 0.00001 0.00000 0.00006 0.00006 2.03306 R32 2.03314 0.00004 0.00000 0.00016 0.00016 2.03330 R33 2.03016 -0.00004 0.00000 -0.00020 -0.00020 2.02996 A1 1.98624 0.00001 0.00000 0.00034 0.00034 1.98658 A2 2.07811 -0.00002 0.00000 -0.00146 -0.00146 2.07665 A3 2.28761 -0.00003 0.00000 0.00032 0.00032 2.28794 A4 1.52081 -0.00002 0.00000 -0.00040 -0.00040 1.52042 A5 1.49380 -0.00002 0.00000 -0.00071 -0.00071 1.49309 A6 2.07462 0.00000 0.00000 0.00025 0.00025 2.07487 A7 1.43539 0.00000 0.00000 0.00012 0.00012 1.43551 A8 2.14011 0.00000 0.00000 0.00078 0.00078 2.14090 A9 2.22035 0.00004 0.00000 0.00197 0.00197 2.22231 A10 0.85072 0.00000 0.00000 0.00085 0.00085 0.85158 A11 0.85827 -0.00001 0.00000 0.00101 0.00101 0.85928 A12 0.76011 0.00000 0.00000 0.00067 0.00067 0.76078 A13 2.10251 -0.00001 0.00000 0.00044 0.00043 2.10294 A14 2.06319 0.00001 0.00000 -0.00041 -0.00041 2.06279 A15 1.68093 -0.00002 0.00000 -0.00148 -0.00147 1.67946 A16 1.86724 -0.00001 0.00000 -0.00086 -0.00086 1.86638 A17 2.06334 0.00000 0.00000 -0.00020 -0.00020 2.06313 A18 1.67836 0.00000 0.00000 0.00067 0.00067 1.67903 A19 1.86607 0.00000 0.00000 0.00012 0.00012 1.86619 A20 1.90748 0.00000 0.00000 0.00248 0.00248 1.90995 A21 1.51301 -0.00001 0.00000 0.00256 0.00256 1.51557 A22 2.13651 0.00000 0.00000 0.00156 0.00156 2.13807 A23 1.90948 0.00001 0.00000 0.00062 0.00061 1.91010 A24 1.51513 0.00002 0.00000 0.00056 0.00056 1.51569 A25 0.93423 0.00000 0.00000 0.00057 0.00057 0.93480 A26 1.03673 -0.00001 0.00000 0.00088 0.00088 1.03761 A27 0.77016 0.00002 0.00000 0.00020 0.00020 0.77036 A28 1.03671 0.00001 0.00000 0.00087 0.00087 1.03757 A29 0.95529 0.00000 0.00000 0.00131 0.00131 0.95660 A30 0.77016 -0.00002 0.00000 0.00023 0.00023 0.77039 A31 2.07801 0.00000 0.00000 -0.00113 -0.00112 2.07689 A32 2.07399 0.00001 0.00000 0.00118 0.00119 2.07518 A33 2.22118 0.00000 0.00000 0.00133 0.00132 2.22251 A34 1.98677 -0.00001 0.00000 -0.00048 -0.00048 1.98629 A35 1.51718 0.00001 0.00000 0.00293 0.00294 1.52012 A36 1.49464 -0.00001 0.00000 -0.00106 -0.00106 1.49358 A37 2.28720 0.00000 0.00000 0.00098 0.00098 2.28818 A38 1.43886 -0.00002 0.00000 -0.00386 -0.00386 1.43500 A39 2.14141 0.00001 0.00000 -0.00128 -0.00129 2.14012 A40 0.75977 0.00002 0.00000 0.00097 0.00097 0.76074 A41 0.85174 0.00001 0.00000 -0.00005 -0.00005 0.85169 A42 0.85885 0.00001 0.00000 0.00051 0.00052 0.85936 A43 0.85130 0.00003 0.00000 0.00020 0.00020 0.85150 A44 0.85842 0.00000 0.00000 0.00106 0.00106 0.85948 A45 2.28871 -0.00001 0.00000 -0.00093 -0.00093 2.28778 A46 0.76016 0.00001 0.00000 0.00056 0.00056 0.76072 A47 1.51883 -0.00002 0.00000 0.00109 0.00109 1.51992 A48 1.43763 -0.00001 0.00000 -0.00171 -0.00171 1.43592 A49 2.21989 0.00005 0.00000 0.00215 0.00215 2.22204 A50 1.49684 -0.00003 0.00000 -0.00376 -0.00375 1.49309 A51 2.14044 0.00000 0.00000 0.00069 0.00068 2.14112 A52 1.98598 0.00001 0.00000 0.00046 0.00046 1.98644 A53 2.07912 -0.00003 0.00000 -0.00214 -0.00214 2.07698 A54 2.07395 0.00002 0.00000 0.00089 0.00089 2.07485 A55 0.93406 0.00000 0.00000 0.00072 0.00072 0.93477 A56 1.03640 0.00000 0.00000 0.00133 0.00133 1.03774 A57 1.67956 -0.00003 0.00000 -0.00030 -0.00030 1.67926 A58 1.91022 0.00000 0.00000 -0.00011 -0.00011 1.91011 A59 0.76975 0.00000 0.00000 0.00053 0.00053 0.77029 A60 1.03632 0.00000 0.00000 0.00118 0.00118 1.03750 A61 0.95476 0.00000 0.00000 0.00188 0.00188 0.95664 A62 1.86686 -0.00003 0.00000 -0.00056 -0.00056 1.86630 A63 1.51625 0.00000 0.00000 -0.00047 -0.00047 1.51577 A64 0.77036 -0.00001 0.00000 0.00021 0.00021 0.77058 A65 2.13781 0.00000 0.00000 0.00020 0.00020 2.13800 A66 1.67921 0.00002 0.00000 0.00001 0.00001 1.67922 A67 1.90874 0.00000 0.00000 0.00105 0.00104 1.90979 A68 1.86537 0.00001 0.00000 0.00097 0.00096 1.86633 A69 1.51408 0.00001 0.00000 0.00118 0.00118 1.51526 A70 2.10263 0.00000 0.00000 0.00039 0.00038 2.10301 A71 2.06337 0.00000 0.00000 -0.00057 -0.00057 2.06280 A72 2.06320 0.00000 0.00000 -0.00020 -0.00020 2.06300 A73 0.75976 0.00001 0.00000 0.00093 0.00093 0.76070 A74 0.85122 0.00000 0.00000 0.00025 0.00025 0.85147 A75 2.22232 0.00000 0.00000 0.00018 0.00018 2.22250 A76 1.51958 0.00001 0.00000 0.00038 0.00038 1.51996 A77 1.43531 -0.00001 0.00000 -0.00032 -0.00032 1.43499 A78 0.85874 -0.00001 0.00000 0.00056 0.00056 0.85930 A79 1.49241 0.00001 0.00000 0.00036 0.00036 1.49277 A80 2.13977 -0.00001 0.00000 0.00056 0.00056 2.14033 A81 2.28682 0.00000 0.00000 0.00067 0.00067 2.28749 A82 2.07733 0.00000 0.00000 -0.00023 -0.00023 2.07710 A83 2.07471 0.00000 0.00000 0.00023 0.00023 2.07494 A84 1.98659 0.00001 0.00000 -0.00017 -0.00017 1.98642 D1 3.10365 -0.00002 0.00000 -0.00100 -0.00100 3.10265 D2 0.31567 -0.00001 0.00000 -0.00041 -0.00041 0.31526 D3 2.33817 -0.00002 0.00000 0.00145 0.00145 2.33962 D4 1.98195 -0.00002 0.00000 0.00199 0.00199 1.98394 D5 -0.62299 -0.00003 0.00000 -0.00249 -0.00249 -0.62548 D6 2.87222 -0.00002 0.00000 -0.00190 -0.00190 2.87032 D7 -1.38846 -0.00003 0.00000 -0.00005 -0.00005 -1.38851 D8 -1.74469 -0.00003 0.00000 0.00050 0.00050 -1.74419 D9 1.17488 0.00000 0.00000 -0.00062 -0.00062 1.17426 D10 -1.61310 0.00001 0.00000 -0.00003 -0.00003 -1.61313 D11 0.40940 0.00000 0.00000 0.00182 0.00182 0.41122 D12 0.05318 0.00000 0.00000 0.00237 0.00237 0.05555 D13 -2.55106 0.00001 0.00000 0.00162 0.00162 -2.54944 D14 -3.01075 0.00003 0.00000 0.00236 0.00236 -3.00839 D15 -2.15412 0.00000 0.00000 -0.00077 -0.00077 -2.15489 D16 1.98421 0.00001 0.00000 0.00006 0.00006 1.98426 D17 -3.10094 -0.00001 0.00000 0.00131 0.00131 -3.09963 D18 2.72255 0.00000 0.00000 0.00206 0.00206 2.72460 D19 -2.70401 -0.00002 0.00000 -0.00107 -0.00107 -2.70508 D20 1.43432 -0.00001 0.00000 -0.00025 -0.00025 1.43407 D21 -2.07257 0.00000 0.00000 0.00134 0.00134 -2.07123 D22 -2.53227 0.00001 0.00000 0.00209 0.00208 -2.53018 D23 -1.67563 -0.00001 0.00000 -0.00105 -0.00105 -1.67668 D24 2.46269 0.00000 0.00000 -0.00022 -0.00022 2.46247 D25 0.90356 0.00001 0.00000 -0.00050 -0.00050 0.90307 D26 -3.10585 0.00002 0.00000 0.00238 0.00238 -3.10346 D27 0.62097 0.00002 0.00000 0.00332 0.00332 0.62429 D28 -1.18201 0.00004 0.00000 0.00689 0.00689 -1.17512 D29 -0.31790 0.00002 0.00000 0.00175 0.00175 -0.31614 D30 -2.87426 0.00001 0.00000 0.00269 0.00269 -2.87157 D31 1.60594 0.00003 0.00000 0.00626 0.00626 1.61220 D32 -2.34119 0.00001 0.00000 0.00066 0.00066 -2.34053 D33 1.38563 0.00000 0.00000 0.00160 0.00160 1.38723 D34 -0.41735 0.00002 0.00000 0.00516 0.00517 -0.41218 D35 -1.98608 0.00000 0.00000 0.00109 0.00109 -1.98499 D36 1.74074 -0.00001 0.00000 0.00203 0.00203 1.74277 D37 -0.06224 0.00001 0.00000 0.00559 0.00560 -0.05664 D38 2.70171 0.00002 0.00000 0.00291 0.00291 2.70462 D39 1.67362 0.00002 0.00000 0.00274 0.00275 1.67636 D40 2.16021 -0.00004 0.00000 -0.00437 -0.00436 2.15584 D41 -1.43713 0.00003 0.00000 0.00262 0.00262 -1.43451 D42 -2.46523 0.00002 0.00000 0.00246 0.00246 -2.46277 D43 -1.97864 -0.00004 0.00000 -0.00465 -0.00465 -1.98329 D44 3.09527 0.00002 0.00000 0.00343 0.00342 3.09869 D45 2.06717 0.00001 0.00000 0.00326 0.00326 2.07043 D46 2.55376 -0.00004 0.00000 -0.00385 -0.00385 2.54991 D47 -2.72884 0.00001 0.00000 0.00321 0.00321 -2.72564 D48 2.52625 0.00000 0.00000 0.00304 0.00304 2.52929 D49 3.01284 -0.00005 0.00000 -0.00407 -0.00407 3.00877 D50 2.42100 -0.00001 0.00000 -0.00152 -0.00152 2.41948 D51 -2.42063 0.00001 0.00000 0.00100 0.00099 -2.41963 D52 -3.13927 0.00000 0.00000 -0.00205 -0.00205 -3.14132 D53 3.13942 0.00001 0.00000 0.00192 0.00192 3.14134 D54 -1.70221 0.00003 0.00000 0.00444 0.00444 -1.69777 D55 -2.42085 0.00001 0.00000 0.00140 0.00139 -2.41946 D56 1.69716 0.00000 0.00000 0.00009 0.00009 1.69724 D57 3.13871 0.00002 0.00000 0.00261 0.00260 3.14132 D58 2.42007 0.00001 0.00000 -0.00044 -0.00044 2.41963 D59 -2.70336 -0.00002 0.00000 -0.00179 -0.00179 -2.70515 D60 -1.67595 0.00000 0.00000 -0.00087 -0.00087 -1.67682 D61 -2.15363 0.00000 0.00000 -0.00182 -0.00182 -2.15545 D62 1.43586 -0.00002 0.00000 -0.00211 -0.00211 1.43375 D63 2.46327 0.00000 0.00000 -0.00119 -0.00119 2.46208 D64 1.98559 0.00000 0.00000 -0.00214 -0.00214 1.98345 D65 -3.10046 -0.00002 0.00000 0.00073 0.00073 -3.09973 D66 -2.07305 -0.00001 0.00000 0.00165 0.00165 -2.07140 D67 -2.55073 0.00000 0.00000 0.00070 0.00070 -2.55003 D68 2.72341 -0.00002 0.00000 0.00119 0.00119 2.72459 D69 -2.53237 -0.00001 0.00000 0.00210 0.00210 -2.53026 D70 -3.01005 0.00000 0.00000 0.00116 0.00116 -3.00889 D71 -0.90474 0.00002 0.00000 0.00142 0.00142 -0.90333 D72 -2.03406 0.00003 0.00000 0.00424 0.00424 -2.02983 D73 2.55301 -0.00001 0.00000 -0.00278 -0.00279 2.55023 D74 3.01181 -0.00001 0.00000 -0.00276 -0.00276 3.00905 D75 2.15985 -0.00002 0.00000 -0.00364 -0.00364 2.15621 D76 -1.97937 -0.00001 0.00000 -0.00348 -0.00348 -1.98285 D77 3.09502 0.00002 0.00000 0.00396 0.00396 3.09897 D78 -2.72938 0.00002 0.00000 0.00398 0.00398 -2.72539 D79 2.70186 0.00002 0.00000 0.00310 0.00310 2.70496 D80 -1.43736 0.00002 0.00000 0.00326 0.00326 -1.43410 D81 2.06790 0.00001 0.00000 0.00282 0.00282 2.07072 D82 2.52669 0.00000 0.00000 0.00285 0.00285 2.52954 D83 1.67474 0.00000 0.00000 0.00197 0.00197 1.67671 D84 -2.46448 0.00000 0.00000 0.00212 0.00213 -2.46235 D85 2.03269 0.00000 0.00000 -0.00317 -0.00317 2.02952 D86 -0.41589 0.00000 0.00000 0.00377 0.00377 -0.41213 D87 -0.06090 0.00000 0.00000 0.00431 0.00431 -0.05659 D88 -1.17941 0.00000 0.00000 0.00447 0.00448 -1.17493 D89 1.60907 -0.00002 0.00000 0.00322 0.00322 1.61229 D90 -2.34226 0.00002 0.00000 0.00239 0.00239 -2.33987 D91 -1.98727 0.00001 0.00000 0.00293 0.00293 -1.98434 D92 -3.10578 0.00001 0.00000 0.00309 0.00310 -3.10268 D93 -0.31730 0.00000 0.00000 0.00184 0.00184 -0.31545 D94 1.38429 0.00003 0.00000 0.00368 0.00368 1.38798 D95 1.73929 0.00003 0.00000 0.00422 0.00422 1.74351 D96 0.62078 0.00003 0.00000 0.00439 0.00439 0.62517 D97 -2.87393 0.00001 0.00000 0.00314 0.00314 -2.87079 D98 0.40986 -0.00001 0.00000 0.00117 0.00117 0.41103 D99 2.33768 0.00000 0.00000 0.00168 0.00168 2.33936 D100 -1.38944 0.00001 0.00000 0.00130 0.00130 -1.38815 D101 0.05344 0.00000 0.00000 0.00187 0.00187 0.05531 D102 1.98126 0.00001 0.00000 0.00237 0.00237 1.98363 D103 -1.74586 0.00002 0.00000 0.00199 0.00199 -1.74387 D104 1.17547 -0.00003 0.00000 -0.00134 -0.00134 1.17414 D105 3.10329 -0.00002 0.00000 -0.00083 -0.00083 3.10246 D106 -0.62383 -0.00001 0.00000 -0.00121 -0.00121 -0.62504 D107 -1.61304 -0.00002 0.00000 -0.00001 -0.00001 -1.61305 D108 0.31478 -0.00001 0.00000 0.00049 0.00049 0.31527 D109 2.87084 0.00000 0.00000 0.00011 0.00011 2.87095 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.007959 0.001800 NO RMS Displacement 0.001394 0.001200 NO Predicted change in Energy=-3.468419D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014529 -2.237901 1.389671 2 1 0 -0.953244 -2.705389 1.337555 3 1 0 -0.016477 -1.209398 1.698354 4 6 0 1.117046 -3.009319 1.735409 5 6 0 2.387780 -2.448502 1.767186 6 1 0 1.035121 -4.078844 1.652502 7 1 0 3.229064 -3.076091 2.003533 8 1 0 2.498635 -1.432230 2.097309 9 6 0 2.731732 -2.087765 -0.190807 10 1 0 3.699805 -1.620864 -0.138643 11 1 0 2.762292 -3.116326 -0.499217 12 6 0 1.629398 -1.316023 -0.536564 13 6 0 0.358498 -1.876381 -0.568340 14 1 0 1.711556 -0.246532 -0.453548 15 1 0 -0.482903 -1.248422 -0.803786 16 1 0 0.247466 -2.892340 -0.899125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076033 0.000000 3 H 1.074274 1.801582 0.000000 4 C 1.389303 2.129967 2.127431 0.000000 5 C 2.412299 3.378315 2.705656 1.389349 0.000000 6 H 2.121264 2.437040 3.056417 1.075858 2.121521 7 H 3.378258 4.251194 3.756490 2.130017 1.075866 8 H 2.705667 3.756811 2.556288 2.127667 1.074281 9 C 3.147005 4.036880 3.448640 2.677085 2.020438 10 H 4.037045 5.000622 4.165888 3.480018 2.457352 11 H 3.448148 4.165069 4.023338 2.777019 2.392243 12 C 2.677320 3.480331 2.777613 2.879517 2.676736 13 C 2.020598 2.457714 2.392358 2.676976 3.146425 14 H 3.200453 4.044154 2.922994 3.574627 3.199626 15 H 2.457186 2.632359 2.545542 3.479670 4.036200 16 H 2.391890 2.545466 3.106262 2.776801 3.447775 6 7 8 9 10 6 H 0.000000 7 H 2.437647 0.000000 8 H 3.056843 1.801277 0.000000 9 C 3.200105 2.457490 2.391555 0.000000 10 H 4.043564 2.632148 2.545167 1.076050 0.000000 11 H 2.922235 2.546223 3.106065 1.074238 1.801486 12 C 3.574683 3.479779 2.776033 1.389343 2.130223 13 C 3.200125 4.036581 3.447193 2.412355 3.378500 14 H 4.424887 4.043078 2.921000 2.121304 2.437434 15 H 4.043394 5.000011 4.164097 3.378478 4.251608 16 H 2.922156 4.165227 4.022226 2.705667 3.756811 11 12 13 14 15 11 H 0.000000 12 C 2.127424 0.000000 13 C 2.705636 1.389316 0.000000 14 H 3.056443 1.075849 2.121403 0.000000 15 H 3.756742 2.130210 1.075975 2.437642 0.000000 16 H 2.556255 2.127431 1.074207 3.056534 1.801387 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.981423 1.202881 0.256677 2 1 0 -1.308787 2.121092 -0.198918 3 1 0 -0.827535 1.275563 1.317385 4 6 0 -1.412722 -0.004882 -0.277600 5 6 0 -0.972679 -1.209403 0.256986 6 1 0 -1.805043 -0.006232 -1.279375 7 1 0 -1.293812 -2.130075 -0.197683 8 1 0 -0.817117 -1.280703 1.317550 9 6 0 0.981272 -1.202860 -0.257020 10 1 0 1.308400 -2.121425 0.198070 11 1 0 0.827035 -1.275151 -1.317667 12 6 0 1.412758 0.004756 0.277544 13 6 0 0.972877 1.209481 -0.256630 14 1 0 1.805009 0.005856 1.279337 15 1 0 1.293345 2.130156 0.198759 16 1 0 0.818003 1.281088 -1.317199 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907965 4.0329400 2.4713607 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7504971828 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.619322225 A.U. after 10 cycles Convg = 0.5007D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000576 -0.000030555 0.000049152 2 1 0.000005244 0.000044726 -0.000036212 3 1 0.000010320 -0.000030640 -0.000015987 4 6 0.000022867 0.000171088 -0.000035190 5 6 -0.000037507 0.000034244 -0.000019704 6 1 0.000035651 0.000013327 0.000004883 7 1 0.000094490 -0.000057731 -0.000018197 8 1 -0.000067710 -0.000051599 0.000051332 9 6 0.000008475 0.000005085 -0.000000020 10 1 -0.000034703 -0.000019155 0.000009655 11 1 -0.000009941 0.000004631 -0.000010526 12 6 -0.000031562 -0.000105398 0.000045767 13 6 0.000001748 0.000024801 0.000008851 14 1 -0.000016321 -0.000004366 0.000006899 15 1 -0.000005724 0.000013910 -0.000009575 16 1 0.000025248 -0.000012367 -0.000031127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000171088 RMS 0.000042140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000076242 RMS 0.000012045 Search for a saddle point. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03037 0.00222 0.00612 0.00702 0.00751 Eigenvalues --- 0.00781 0.00826 0.00982 0.01002 0.01127 Eigenvalues --- 0.01184 0.01229 0.01316 0.01327 0.01477 Eigenvalues --- 0.01637 0.01725 0.01953 0.02389 0.02580 Eigenvalues --- 0.03044 0.03380 0.03524 0.04367 0.05113 Eigenvalues --- 0.05603 0.06005 0.06981 0.16583 0.22440 Eigenvalues --- 0.22761 0.25674 0.25931 0.27367 0.28012 Eigenvalues --- 0.28550 0.30767 0.30817 0.31075 0.32624 Eigenvalues --- 0.39055 0.39101 Eigenvectors required to have negative eigenvalues: R20 R5 R24 R6 D1 1 -0.29943 0.28844 -0.23558 0.23408 -0.16959 D92 R22 R10 D2 R11 1 -0.16684 -0.14088 0.13608 -0.13458 0.13446 RFO step: Lambda0=5.205164156D-09 Lambda=-9.01851673D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00051285 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03341 -0.00001 0.00000 -0.00015 -0.00015 2.03326 R2 2.03008 -0.00003 0.00000 0.00000 0.00000 2.03008 R3 2.62540 0.00000 0.00000 -0.00009 -0.00009 2.62531 R4 5.05940 -0.00002 0.00000 -0.00119 -0.00119 5.05821 R5 3.81838 0.00001 0.00000 -0.00047 -0.00047 3.81791 R6 4.64341 0.00001 0.00000 -0.00029 -0.00029 4.64311 R7 4.52002 0.00002 0.00000 0.00128 0.00128 4.52130 R8 4.64441 -0.00001 0.00000 -0.00206 -0.00206 4.64234 R9 5.24893 -0.00002 0.00000 -0.00125 -0.00125 5.24768 R10 4.52090 0.00000 0.00000 0.00013 0.00013 4.52103 R11 2.62549 -0.00003 0.00000 -0.00036 -0.00036 2.62513 R12 2.03308 -0.00002 0.00000 -0.00001 -0.00001 2.03306 R13 5.05896 -0.00003 0.00000 -0.00053 -0.00053 5.05843 R14 5.24781 -0.00001 0.00000 0.00093 0.00093 5.24874 R15 5.44150 -0.00004 0.00000 -0.00123 -0.00123 5.44027 R16 5.05875 0.00000 0.00000 -0.00095 -0.00095 5.05780 R17 5.24739 0.00000 0.00000 -0.00020 -0.00020 5.24720 R18 2.03309 0.00008 0.00000 0.00032 0.00032 2.03341 R19 2.03010 -0.00004 0.00000 -0.00002 -0.00002 2.03008 R20 3.81807 0.00000 0.00000 -0.00008 -0.00008 3.81799 R21 4.64372 -0.00002 0.00000 -0.00118 -0.00118 4.64254 R22 4.52068 0.00001 0.00000 0.00017 0.00017 4.52086 R23 5.05830 -0.00001 0.00000 0.00021 0.00021 5.05851 R24 4.64398 0.00002 0.00000 -0.00144 -0.00144 4.64254 R25 4.51938 0.00002 0.00000 0.00250 0.00251 4.52189 R26 5.24594 0.00000 0.00000 0.00312 0.00312 5.24907 R27 2.03344 -0.00003 0.00000 -0.00011 -0.00011 2.03333 R28 2.03002 -0.00001 0.00000 -0.00001 -0.00001 2.03000 R29 2.62548 0.00000 0.00000 -0.00031 -0.00031 2.62517 R30 2.62543 -0.00003 0.00000 -0.00012 -0.00012 2.62531 R31 2.03306 -0.00001 0.00000 0.00000 0.00000 2.03306 R32 2.03330 0.00001 0.00000 0.00008 0.00008 2.03338 R33 2.02996 0.00000 0.00000 0.00016 0.00016 2.03012 A1 1.98658 0.00000 0.00000 0.00002 0.00002 1.98660 A2 2.07665 0.00002 0.00000 0.00050 0.00050 2.07714 A3 2.28794 -0.00001 0.00000 -0.00077 -0.00077 2.28716 A4 1.52042 -0.00001 0.00000 -0.00114 -0.00114 1.51928 A5 1.49309 0.00000 0.00000 -0.00039 -0.00039 1.49270 A6 2.07487 -0.00001 0.00000 -0.00003 -0.00003 2.07484 A7 1.43551 0.00000 0.00000 0.00047 0.00047 1.43598 A8 2.14090 0.00000 0.00000 0.00024 0.00024 2.14113 A9 2.22231 -0.00001 0.00000 -0.00020 -0.00020 2.22212 A10 0.85158 0.00000 0.00000 0.00015 0.00015 0.85173 A11 0.85928 -0.00001 0.00000 -0.00008 -0.00008 0.85920 A12 0.76078 0.00000 0.00000 0.00002 0.00002 0.76079 A13 2.10294 0.00002 0.00000 0.00040 0.00040 2.10335 A14 2.06279 0.00000 0.00000 -0.00007 -0.00007 2.06272 A15 1.67946 0.00001 0.00000 0.00000 0.00000 1.67946 A16 1.86638 0.00000 0.00000 0.00017 0.00017 1.86655 A17 2.06313 -0.00002 0.00000 -0.00049 -0.00049 2.06264 A18 1.67903 0.00001 0.00000 0.00060 0.00060 1.67963 A19 1.86619 0.00000 0.00000 0.00018 0.00018 1.86637 A20 1.90995 -0.00001 0.00000 -0.00044 -0.00044 1.90951 A21 1.51557 -0.00001 0.00000 -0.00041 -0.00041 1.51515 A22 2.13807 -0.00001 0.00000 -0.00079 -0.00079 2.13728 A23 1.91010 0.00000 0.00000 -0.00094 -0.00094 1.90916 A24 1.51569 0.00000 0.00000 -0.00100 -0.00100 1.51469 A25 0.93480 0.00000 0.00000 0.00015 0.00015 0.93495 A26 1.03761 0.00000 0.00000 -0.00001 -0.00001 1.03761 A27 0.77036 0.00000 0.00000 -0.00003 -0.00003 0.77033 A28 1.03757 0.00000 0.00000 0.00009 0.00009 1.03767 A29 0.95660 -0.00001 0.00000 -0.00008 -0.00008 0.95652 A30 0.77039 -0.00001 0.00000 0.00000 0.00000 0.77039 A31 2.07689 0.00002 0.00000 0.00081 0.00080 2.07769 A32 2.07518 -0.00004 0.00000 -0.00136 -0.00136 2.07382 A33 2.22251 -0.00001 0.00000 0.00002 0.00001 2.22252 A34 1.98629 0.00002 0.00000 0.00029 0.00029 1.98658 A35 1.52012 -0.00001 0.00000 -0.00064 -0.00064 1.51948 A36 1.49358 -0.00001 0.00000 -0.00115 -0.00115 1.49243 A37 2.28818 -0.00001 0.00000 -0.00109 -0.00109 2.28709 A38 1.43500 0.00003 0.00000 0.00120 0.00120 1.43619 A39 2.14012 0.00002 0.00000 0.00146 0.00146 2.14159 A40 0.76074 -0.00001 0.00000 0.00012 0.00012 0.76085 A41 0.85169 0.00000 0.00000 -0.00002 -0.00002 0.85167 A42 0.85936 -0.00001 0.00000 -0.00012 -0.00012 0.85925 A43 0.85150 0.00002 0.00000 0.00036 0.00036 0.85187 A44 0.85948 -0.00002 0.00000 -0.00056 -0.00056 0.85893 A45 2.28778 0.00000 0.00000 -0.00067 -0.00067 2.28711 A46 0.76072 0.00001 0.00000 0.00007 0.00007 0.76079 A47 1.51992 -0.00001 0.00000 -0.00043 -0.00043 1.51949 A48 1.43592 0.00000 0.00000 -0.00032 -0.00032 1.43560 A49 2.22204 0.00001 0.00000 0.00055 0.00055 2.22259 A50 1.49309 0.00002 0.00000 -0.00052 -0.00052 1.49257 A51 2.14112 0.00000 0.00000 -0.00023 -0.00023 2.14088 A52 1.98644 0.00000 0.00000 0.00017 0.00017 1.98661 A53 2.07698 0.00001 0.00000 0.00000 0.00000 2.07699 A54 2.07485 -0.00001 0.00000 -0.00005 -0.00005 2.07480 A55 0.93477 0.00000 0.00000 0.00013 0.00013 0.93490 A56 1.03774 -0.00001 0.00000 -0.00051 -0.00051 1.03723 A57 1.67926 0.00001 0.00000 0.00032 0.00032 1.67958 A58 1.91011 -0.00001 0.00000 -0.00084 -0.00084 1.90927 A59 0.77029 0.00000 0.00000 0.00016 0.00016 0.77045 A60 1.03750 0.00000 0.00000 0.00017 0.00017 1.03767 A61 0.95664 -0.00001 0.00000 -0.00045 -0.00045 0.95619 A62 1.86630 0.00000 0.00000 0.00011 0.00011 1.86641 A63 1.51577 -0.00001 0.00000 -0.00093 -0.00093 1.51484 A64 0.77058 -0.00002 0.00000 -0.00049 -0.00049 0.77008 A65 2.13800 -0.00001 0.00000 -0.00049 -0.00049 2.13751 A66 1.67922 0.00001 0.00000 0.00007 0.00007 1.67929 A67 1.90979 0.00000 0.00000 -0.00004 -0.00004 1.90975 A68 1.86633 -0.00001 0.00000 -0.00035 -0.00035 1.86598 A69 1.51526 0.00000 0.00000 0.00016 0.00016 1.51542 A70 2.10301 0.00002 0.00000 0.00030 0.00030 2.10332 A71 2.06280 0.00000 0.00000 -0.00005 -0.00005 2.06276 A72 2.06300 -0.00001 0.00000 -0.00038 -0.00038 2.06263 A73 0.76070 -0.00001 0.00000 0.00016 0.00016 0.76086 A74 0.85147 0.00000 0.00000 0.00035 0.00035 0.85182 A75 2.22250 -0.00001 0.00000 -0.00009 -0.00009 2.22242 A76 1.51996 0.00000 0.00000 -0.00033 -0.00033 1.51963 A77 1.43499 0.00001 0.00000 0.00113 0.00113 1.43612 A78 0.85930 -0.00001 0.00000 0.00008 0.00008 0.85938 A79 1.49277 0.00001 0.00000 0.00027 0.00027 1.49303 A80 2.14033 0.00000 0.00000 0.00098 0.00098 2.14131 A81 2.28749 0.00000 0.00000 0.00018 0.00018 2.28767 A82 2.07710 0.00001 0.00000 0.00002 0.00002 2.07713 A83 2.07494 -0.00002 0.00000 -0.00052 -0.00052 2.07442 A84 1.98642 0.00001 0.00000 0.00017 0.00017 1.98659 D1 3.10265 0.00000 0.00000 -0.00047 -0.00047 3.10219 D2 0.31526 0.00000 0.00000 0.00013 0.00013 0.31539 D3 2.33962 -0.00001 0.00000 -0.00043 -0.00043 2.33919 D4 1.98394 -0.00001 0.00000 -0.00029 -0.00029 1.98365 D5 -0.62548 0.00000 0.00000 0.00043 0.00043 -0.62505 D6 2.87032 0.00000 0.00000 0.00102 0.00102 2.87134 D7 -1.38851 0.00000 0.00000 0.00047 0.00047 -1.38804 D8 -1.74419 -0.00001 0.00000 0.00061 0.00061 -1.74358 D9 1.17426 0.00000 0.00000 0.00095 0.00094 1.17520 D10 -1.61313 0.00000 0.00000 0.00154 0.00154 -1.61160 D11 0.41122 -0.00001 0.00000 0.00098 0.00098 0.41221 D12 0.05555 -0.00001 0.00000 0.00112 0.00112 0.05667 D13 -2.54944 -0.00001 0.00000 -0.00021 -0.00021 -2.54966 D14 -3.00839 -0.00001 0.00000 -0.00024 -0.00024 -3.00863 D15 -2.15489 -0.00001 0.00000 -0.00097 -0.00097 -2.15586 D16 1.98426 -0.00001 0.00000 -0.00077 -0.00077 1.98349 D17 -3.09963 0.00000 0.00000 0.00076 0.00076 -3.09888 D18 2.72460 0.00000 0.00000 0.00073 0.00073 2.72533 D19 -2.70508 -0.00001 0.00000 0.00000 0.00000 -2.70508 D20 1.43407 0.00000 0.00000 0.00020 0.00020 1.43427 D21 -2.07123 0.00000 0.00000 0.00075 0.00075 -2.07049 D22 -2.53018 0.00000 0.00000 0.00072 0.00072 -2.52946 D23 -1.67668 0.00000 0.00000 -0.00001 -0.00001 -1.67669 D24 2.46247 0.00000 0.00000 0.00019 0.00019 2.46266 D25 0.90307 0.00001 0.00000 -0.00049 -0.00049 0.90258 D26 -3.10346 0.00001 0.00000 0.00126 0.00126 -3.10221 D27 0.62429 0.00001 0.00000 0.00164 0.00164 0.62593 D28 -1.17512 0.00000 0.00000 0.00111 0.00111 -1.17400 D29 -0.31614 0.00001 0.00000 0.00075 0.00075 -0.31540 D30 -2.87157 0.00001 0.00000 0.00113 0.00113 -2.87045 D31 1.61220 0.00000 0.00000 0.00060 0.00060 1.61281 D32 -2.34053 0.00001 0.00000 0.00168 0.00168 -2.33885 D33 1.38723 0.00001 0.00000 0.00206 0.00206 1.38929 D34 -0.41218 0.00001 0.00000 0.00153 0.00153 -0.41065 D35 -1.98499 0.00002 0.00000 0.00201 0.00201 -1.98298 D36 1.74277 0.00002 0.00000 0.00239 0.00239 1.74516 D37 -0.05664 0.00001 0.00000 0.00186 0.00186 -0.05478 D38 2.70462 0.00002 0.00000 0.00053 0.00053 2.70515 D39 1.67636 0.00000 0.00000 0.00032 0.00032 1.67668 D40 2.15584 0.00000 0.00000 -0.00123 -0.00123 2.15461 D41 -1.43451 0.00002 0.00000 0.00030 0.00030 -1.43421 D42 -2.46277 0.00000 0.00000 0.00009 0.00009 -2.46268 D43 -1.98329 0.00000 0.00000 -0.00147 -0.00147 -1.98475 D44 3.09869 0.00001 0.00000 0.00115 0.00115 3.09984 D45 2.07043 0.00000 0.00000 0.00094 0.00094 2.07138 D46 2.54991 0.00000 0.00000 -0.00061 -0.00061 2.54930 D47 -2.72564 0.00001 0.00000 0.00126 0.00126 -2.72438 D48 2.52929 0.00000 0.00000 0.00105 0.00105 2.53034 D49 3.00877 0.00000 0.00000 -0.00050 -0.00050 3.00827 D50 2.41948 0.00000 0.00000 0.00009 0.00009 2.41958 D51 -2.41963 0.00000 0.00000 -0.00037 -0.00037 -2.42000 D52 -3.14132 0.00000 0.00000 -0.00083 -0.00083 3.14104 D53 3.14134 0.00000 0.00000 0.00076 0.00076 -3.14108 D54 -1.69777 -0.00001 0.00000 0.00030 0.00030 -1.69747 D55 -2.41946 0.00000 0.00000 -0.00016 -0.00016 -2.41962 D56 1.69724 0.00000 0.00000 0.00086 0.00086 1.69811 D57 3.14132 0.00000 0.00000 0.00040 0.00040 -3.14147 D58 2.41963 0.00000 0.00000 -0.00006 -0.00006 2.41957 D59 -2.70515 0.00000 0.00000 0.00001 0.00001 -2.70514 D60 -1.67682 -0.00001 0.00000 0.00003 0.00003 -1.67679 D61 -2.15545 0.00000 0.00000 -0.00060 -0.00060 -2.15605 D62 1.43375 0.00001 0.00000 0.00060 0.00060 1.43435 D63 2.46208 0.00000 0.00000 0.00063 0.00063 2.46271 D64 1.98345 0.00001 0.00000 -0.00001 -0.00001 1.98344 D65 -3.09973 0.00000 0.00000 0.00073 0.00073 -3.09901 D66 -2.07140 -0.00001 0.00000 0.00075 0.00075 -2.07065 D67 -2.55003 0.00000 0.00000 0.00011 0.00011 -2.54992 D68 2.72459 0.00000 0.00000 0.00080 0.00080 2.72540 D69 -2.53026 -0.00001 0.00000 0.00082 0.00082 -2.52944 D70 -3.00889 0.00000 0.00000 0.00019 0.00019 -3.00870 D71 -0.90333 0.00000 0.00000 0.00099 0.00098 -0.90234 D72 -2.02983 0.00000 0.00000 0.00119 0.00119 -2.02863 D73 2.55023 0.00001 0.00000 0.00012 0.00012 2.55035 D74 3.00905 0.00001 0.00000 0.00017 0.00017 3.00922 D75 2.15621 0.00001 0.00000 -0.00049 -0.00049 2.15572 D76 -1.98285 0.00000 0.00000 -0.00089 -0.00089 -1.98374 D77 3.09897 0.00000 0.00000 0.00128 0.00128 3.10025 D78 -2.72539 0.00000 0.00000 0.00134 0.00134 -2.72406 D79 2.70496 0.00000 0.00000 0.00067 0.00067 2.70563 D80 -1.43410 -0.00001 0.00000 0.00027 0.00027 -1.43383 D81 2.07072 0.00001 0.00000 0.00104 0.00104 2.07177 D82 2.52954 0.00000 0.00000 0.00110 0.00110 2.53064 D83 1.67671 0.00001 0.00000 0.00043 0.00043 1.67714 D84 -2.46235 0.00000 0.00000 0.00004 0.00004 -2.46232 D85 2.02952 0.00002 0.00000 -0.00012 -0.00012 2.02941 D86 -0.41213 0.00001 0.00000 0.00116 0.00116 -0.41097 D87 -0.05659 0.00001 0.00000 0.00140 0.00140 -0.05519 D88 -1.17493 0.00000 0.00000 0.00080 0.00080 -1.17413 D89 1.61229 0.00000 0.00000 0.00034 0.00034 1.61264 D90 -2.33987 0.00001 0.00000 0.00134 0.00134 -2.33853 D91 -1.98434 0.00000 0.00000 0.00158 0.00158 -1.98276 D92 -3.10268 0.00000 0.00000 0.00098 0.00098 -3.10170 D93 -0.31545 0.00000 0.00000 0.00052 0.00052 -0.31493 D94 1.38798 0.00001 0.00000 0.00106 0.00106 1.38904 D95 1.74351 0.00001 0.00000 0.00130 0.00130 1.74481 D96 0.62517 0.00000 0.00000 0.00070 0.00070 0.62587 D97 -2.87079 0.00000 0.00000 0.00024 0.00024 -2.87055 D98 0.41103 0.00000 0.00000 0.00102 0.00102 0.41205 D99 2.33936 0.00000 0.00000 0.00046 0.00046 2.33982 D100 -1.38815 0.00000 0.00000 -0.00009 -0.00009 -1.38823 D101 0.05531 0.00000 0.00000 0.00102 0.00102 0.05633 D102 1.98363 0.00000 0.00000 0.00046 0.00046 1.98409 D103 -1.74387 0.00000 0.00000 -0.00009 -0.00009 -1.74396 D104 1.17414 0.00000 0.00000 0.00077 0.00077 1.17491 D105 3.10246 0.00000 0.00000 0.00021 0.00021 3.10267 D106 -0.62504 0.00000 0.00000 -0.00034 -0.00034 -0.62538 D107 -1.61305 0.00000 0.00000 0.00116 0.00116 -1.61189 D108 0.31527 0.00000 0.00000 0.00060 0.00060 0.31587 D109 2.87095 0.00000 0.00000 0.00006 0.00006 2.87101 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.003258 0.001800 NO RMS Displacement 0.000513 0.001200 YES Predicted change in Energy=-4.483406D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014747 -2.237150 1.389831 2 1 0 -0.953229 -2.703991 1.337267 3 1 0 -0.015753 -1.208545 1.698219 4 6 0 1.117078 -3.008823 1.735394 5 6 0 2.387993 -2.448894 1.767176 6 1 0 1.034995 -4.078285 1.651912 7 1 0 3.229686 -3.076702 2.002254 8 1 0 2.498243 -1.433131 2.099033 9 6 0 2.731617 -2.087639 -0.190734 10 1 0 3.699305 -1.620159 -0.137863 11 1 0 2.762836 -3.116079 -0.499456 12 6 0 1.629075 -1.316533 -0.536586 13 6 0 0.358301 -1.877030 -0.568255 14 1 0 1.710700 -0.247012 -0.453429 15 1 0 -0.483200 -1.249264 -0.804053 16 1 0 0.247906 -2.893089 -0.899221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075956 0.000000 3 H 1.074273 1.801530 0.000000 4 C 1.389254 2.130164 2.127367 0.000000 5 C 2.412369 3.378412 2.705774 1.389157 0.000000 6 H 2.121173 2.437360 3.056408 1.075852 2.121039 7 H 3.378719 4.251811 3.757036 2.130478 1.076035 8 H 2.705026 3.756066 2.555634 2.126653 1.074271 9 C 3.146732 4.036431 3.448042 2.676805 2.020394 10 H 4.036149 4.999678 4.164406 3.479278 2.456728 11 H 3.448756 4.165635 4.023558 2.777513 2.392334 12 C 2.676691 3.479175 2.776954 2.878868 2.676849 13 C 2.020351 2.456622 2.392424 2.676471 3.146572 14 H 3.199143 4.042259 2.921433 3.573644 3.199702 15 H 2.457030 2.631048 2.545885 3.479329 4.036593 16 H 2.392567 2.545656 3.107072 2.776698 3.447747 6 7 8 9 10 6 H 0.000000 7 H 2.437740 0.000000 8 H 3.055790 1.801582 0.000000 9 C 3.199460 2.456728 2.392880 0.000000 10 H 4.042800 2.631000 2.545826 1.075990 0.000000 11 H 2.922270 2.545201 3.107164 1.074230 1.801527 12 C 3.573476 3.479347 2.777686 1.389179 2.130029 13 C 3.198841 4.036283 3.448307 2.412366 3.378391 14 H 4.423538 4.042875 2.922698 2.121129 2.437142 15 H 4.042282 5.000041 4.165420 3.378474 4.251438 16 H 2.921041 4.164526 4.023061 2.705462 3.756618 11 12 13 14 15 11 H 0.000000 12 C 2.127242 0.000000 13 C 2.705876 1.389253 0.000000 14 H 3.056247 1.075850 2.121114 0.000000 15 H 3.756931 2.130204 1.076018 2.437344 0.000000 16 H 2.556250 2.127125 1.074291 3.056177 1.801592 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977371 1.205889 0.256947 2 1 0 -1.300957 2.125437 -0.198470 3 1 0 -0.823251 1.277733 1.317677 4 6 0 -1.412361 -0.000336 -0.277684 5 6 0 -0.976764 -1.206479 0.256386 6 1 0 -1.803798 -0.000263 -1.279799 7 1 0 -1.299594 -2.126374 -0.199055 8 1 0 -0.823696 -1.277901 1.317295 9 6 0 0.977477 -1.205953 -0.256388 10 1 0 1.301007 -2.125209 0.199736 11 1 0 0.823852 -1.278437 -1.317103 12 6 0 1.412446 0.000477 0.277605 13 6 0 0.976535 1.206413 -0.256927 14 1 0 1.804114 0.000909 1.279628 15 1 0 1.300022 2.126228 0.198168 16 1 0 0.822524 1.277812 -1.317721 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907065 4.0341010 2.4717609 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7647831759 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.619322171 A.U. after 9 cycles Convg = 0.6783D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029052 0.000030976 -0.000049902 2 1 -0.000020544 -0.000012286 0.000038494 3 1 0.000002251 -0.000018558 -0.000011280 4 6 -0.000030619 -0.000199687 -0.000014334 5 6 0.000019928 0.000136671 0.000075125 6 1 -0.000023927 -0.000010335 -0.000009775 7 1 -0.000071196 -0.000007168 0.000021487 8 1 0.000089862 0.000016048 -0.000075306 9 6 0.000046729 0.000000571 0.000022767 10 1 0.000008840 -0.000009864 -0.000036802 11 1 -0.000001847 -0.000018803 0.000025182 12 6 -0.000042600 0.000121589 0.000021804 13 6 0.000000406 -0.000045645 -0.000049321 14 1 0.000009121 0.000007831 0.000005631 15 1 0.000019040 -0.000013096 -0.000001335 16 1 -0.000034498 0.000021756 0.000037564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000199687 RMS 0.000050729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000053088 RMS 0.000011831 Search for a saddle point. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03036 -0.00129 0.00613 0.00696 0.00752 Eigenvalues --- 0.00783 0.00901 0.00983 0.01038 0.01127 Eigenvalues --- 0.01227 0.01314 0.01325 0.01411 0.01497 Eigenvalues --- 0.01651 0.01759 0.01961 0.02432 0.02536 Eigenvalues --- 0.03058 0.03402 0.03532 0.04399 0.05191 Eigenvalues --- 0.05766 0.06103 0.07231 0.16617 0.22439 Eigenvalues --- 0.22762 0.25674 0.25932 0.27366 0.28015 Eigenvalues --- 0.28604 0.30774 0.30819 0.31110 0.32623 Eigenvalues --- 0.39063 0.39101 Eigenvectors required to have negative eigenvalues: R20 R5 R24 R6 D1 1 -0.29835 0.28958 -0.23529 0.23494 -0.17001 D92 R22 R10 D2 R11 1 -0.16636 -0.14089 0.13610 -0.13556 0.13378 RFO step: Lambda0=1.605042314D-10 Lambda=-1.29474393D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.939 Iteration 1 RMS(Cart)= 0.03090280 RMS(Int)= 0.00140470 Iteration 2 RMS(Cart)= 0.00071234 RMS(Int)= 0.00080427 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00080427 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03326 0.00002 0.00000 0.00008 0.00018 2.03345 R2 2.03008 0.00000 0.00000 0.00133 0.00145 2.03154 R3 2.62531 0.00000 0.00000 0.00214 0.00321 2.62852 R4 5.05821 0.00001 0.00000 -0.07075 -0.07153 4.98668 R5 3.81791 0.00000 0.00000 -0.04493 -0.04478 3.77313 R6 4.64311 -0.00001 0.00000 -0.03373 -0.03336 4.60976 R7 4.52130 -0.00002 0.00000 -0.02343 -0.02281 4.49848 R8 4.64234 0.00001 0.00000 -0.05502 -0.05441 4.58793 R9 5.24768 0.00000 0.00000 -0.10036 -0.10092 5.14676 R10 4.52103 0.00000 0.00000 -0.00922 -0.00876 4.51227 R11 2.62513 0.00004 0.00000 0.01052 0.01237 2.63750 R12 2.03306 0.00001 0.00000 0.00039 0.00039 2.03346 R13 5.05843 0.00002 0.00000 0.01082 0.00958 5.06801 R14 5.24874 0.00000 0.00000 0.08463 0.08427 5.33301 R15 5.44027 0.00003 0.00000 -0.00828 -0.00863 5.43164 R16 5.05780 0.00001 0.00000 -0.03852 -0.03929 5.01850 R17 5.24720 0.00000 0.00000 -0.06888 -0.06934 5.17786 R18 2.03341 -0.00003 0.00000 -0.00438 -0.00381 2.02960 R19 2.03008 0.00002 0.00000 0.00220 0.00334 2.03342 R20 3.81799 0.00000 0.00000 -0.04253 -0.04317 3.77483 R21 4.64254 0.00001 0.00000 -0.01949 -0.01921 4.62334 R22 4.52086 0.00000 0.00000 -0.04346 -0.04330 4.47756 R23 5.05851 0.00001 0.00000 0.01709 0.01573 5.07424 R24 4.64254 -0.00001 0.00000 -0.02808 -0.02745 4.61509 R25 4.52189 -0.00003 0.00000 -0.05260 -0.05301 4.46888 R26 5.24907 0.00001 0.00000 0.10661 0.10629 5.35536 R27 2.03333 0.00000 0.00000 0.00243 0.00307 2.03639 R28 2.03000 0.00002 0.00000 -0.00097 -0.00030 2.02970 R29 2.62517 0.00003 0.00000 0.01354 0.01516 2.64033 R30 2.62531 0.00002 0.00000 -0.00155 -0.00067 2.62464 R31 2.03306 0.00001 0.00000 0.00047 0.00047 2.03353 R32 2.03338 -0.00001 0.00000 0.00072 0.00078 2.03416 R33 2.03012 0.00000 0.00000 -0.00239 -0.00230 2.02782 A1 1.98660 0.00000 0.00000 -0.00179 -0.00175 1.98485 A2 2.07714 -0.00001 0.00000 -0.00186 -0.00190 2.07525 A3 2.28716 0.00001 0.00000 0.00259 0.00196 2.28913 A4 1.51928 0.00001 0.00000 -0.02809 -0.02760 1.49168 A5 1.49270 0.00000 0.00000 0.00804 0.00854 1.50124 A6 2.07484 0.00000 0.00000 -0.00074 -0.00054 2.07430 A7 1.43598 0.00000 0.00000 0.03301 0.03341 1.46939 A8 2.14113 0.00000 0.00000 0.02243 0.02204 2.16318 A9 2.22212 0.00000 0.00000 0.00371 0.00202 2.22413 A10 0.85173 0.00000 0.00000 0.00803 0.00834 0.86007 A11 0.85920 0.00001 0.00000 0.01406 0.01440 0.87360 A12 0.76079 0.00000 0.00000 0.00296 0.00295 0.76374 A13 2.10335 -0.00002 0.00000 -0.00559 -0.00652 2.09683 A14 2.06272 0.00000 0.00000 -0.00057 -0.00068 2.06204 A15 1.67946 -0.00001 0.00000 -0.02134 -0.02187 1.65760 A16 1.86655 0.00000 0.00000 -0.00384 -0.00528 1.86127 A17 2.06264 0.00002 0.00000 -0.00162 -0.00108 2.06157 A18 1.67963 -0.00001 0.00000 0.01004 0.00900 1.68863 A19 1.86637 0.00000 0.00000 -0.00051 -0.00160 1.86477 A20 1.90951 0.00001 0.00000 0.02228 0.02214 1.93165 A21 1.51515 0.00001 0.00000 0.02649 0.02697 1.54213 A22 2.13728 0.00001 0.00000 -0.00483 -0.00520 2.13208 A23 1.90916 0.00000 0.00000 -0.02915 -0.02922 1.87994 A24 1.51469 0.00000 0.00000 -0.03289 -0.03289 1.48180 A25 0.93495 0.00000 0.00000 0.00570 0.00610 0.94105 A26 1.03761 0.00001 0.00000 0.01482 0.01510 1.05271 A27 0.77033 0.00001 0.00000 -0.00149 -0.00113 0.76920 A28 1.03767 0.00001 0.00000 0.00515 0.00547 1.04313 A29 0.95652 0.00001 0.00000 0.01611 0.01639 0.97292 A30 0.77039 0.00000 0.00000 0.00867 0.00890 0.77928 A31 2.07769 -0.00003 0.00000 -0.03431 -0.03415 2.04354 A32 2.07382 0.00005 0.00000 0.03501 0.03537 2.10919 A33 2.22252 0.00000 0.00000 0.02075 0.01803 2.24055 A34 1.98658 -0.00002 0.00000 -0.01146 -0.01178 1.97480 A35 1.51948 0.00001 0.00000 0.04677 0.04826 1.56774 A36 1.49243 0.00000 0.00000 -0.03715 -0.03541 1.45702 A37 2.28709 0.00001 0.00000 0.00349 0.00108 2.28817 A38 1.43619 -0.00003 0.00000 -0.05395 -0.05261 1.38359 A39 2.14159 -0.00002 0.00000 -0.01351 -0.01784 2.12375 A40 0.76085 0.00000 0.00000 0.00449 0.00455 0.76540 A41 0.85167 0.00000 0.00000 -0.00212 -0.00159 0.85007 A42 0.85925 0.00001 0.00000 0.00503 0.00569 0.86494 A43 0.85187 -0.00001 0.00000 -0.00687 -0.00643 0.84543 A44 0.85893 0.00003 0.00000 0.01443 0.01523 0.87415 A45 2.28711 0.00001 0.00000 0.00703 0.00560 2.29271 A46 0.76079 -0.00001 0.00000 0.00345 0.00367 0.76447 A47 1.51949 0.00001 0.00000 0.04961 0.05083 1.57033 A48 1.43560 0.00000 0.00000 -0.04426 -0.04266 1.39294 A49 2.22259 -0.00001 0.00000 0.02212 0.01840 2.24099 A50 1.49257 -0.00001 0.00000 -0.03934 -0.03781 1.45476 A51 2.14088 0.00000 0.00000 -0.00503 -0.00877 2.13211 A52 1.98661 0.00000 0.00000 -0.00430 -0.00495 1.98165 A53 2.07699 -0.00001 0.00000 -0.01836 -0.01826 2.05872 A54 2.07480 0.00001 0.00000 0.00527 0.00562 2.08042 A55 0.93490 0.00000 0.00000 0.00618 0.00657 0.94147 A56 1.03723 0.00002 0.00000 0.01523 0.01534 1.05257 A57 1.67958 -0.00001 0.00000 0.00893 0.00788 1.68746 A58 1.90927 0.00001 0.00000 -0.02636 -0.02651 1.88276 A59 0.77045 0.00000 0.00000 0.00792 0.00815 0.77860 A60 1.03767 0.00000 0.00000 0.00943 0.00967 1.04735 A61 0.95619 0.00002 0.00000 0.01949 0.01952 0.97571 A62 1.86641 -0.00001 0.00000 -0.00735 -0.00879 1.85762 A63 1.51484 0.00001 0.00000 -0.03293 -0.03281 1.48203 A64 0.77008 0.00002 0.00000 0.00398 0.00421 0.77429 A65 2.13751 0.00001 0.00000 -0.00171 -0.00213 2.13539 A66 1.67929 0.00000 0.00000 -0.00957 -0.01008 1.66921 A67 1.90975 0.00000 0.00000 0.02425 0.02395 1.93370 A68 1.86598 0.00002 0.00000 0.01673 0.01491 1.88089 A69 1.51542 -0.00001 0.00000 0.02872 0.02969 1.54511 A70 2.10332 -0.00001 0.00000 0.00220 0.00128 2.10460 A71 2.06276 0.00000 0.00000 -0.00241 -0.00188 2.06088 A72 2.06263 0.00001 0.00000 -0.00382 -0.00374 2.05888 A73 0.76086 0.00000 0.00000 0.00575 0.00569 0.76655 A74 0.85182 0.00000 0.00000 0.00840 0.00877 0.86059 A75 2.22242 0.00000 0.00000 -0.00829 -0.01013 2.21228 A76 1.51963 0.00000 0.00000 -0.01797 -0.01767 1.50196 A77 1.43612 -0.00001 0.00000 0.02306 0.02367 1.45978 A78 0.85938 0.00000 0.00000 0.00583 0.00620 0.86558 A79 1.49303 0.00000 0.00000 0.02202 0.02231 1.51534 A80 2.14131 -0.00001 0.00000 0.01426 0.01387 2.15518 A81 2.28767 0.00000 0.00000 0.01028 0.00988 2.29755 A82 2.07713 -0.00001 0.00000 -0.00869 -0.00869 2.06844 A83 2.07442 0.00002 0.00000 0.01703 0.01712 2.09155 A84 1.98659 -0.00001 0.00000 -0.00679 -0.00667 1.97992 D1 3.10219 0.00001 0.00000 0.00732 0.00674 3.10893 D2 0.31539 0.00001 0.00000 0.03205 0.03190 0.34729 D3 2.33919 0.00001 0.00000 0.04466 0.04397 2.38316 D4 1.98365 0.00001 0.00000 0.06119 0.06076 2.04442 D5 -0.62505 0.00000 0.00000 -0.00132 -0.00144 -0.62649 D6 2.87134 -0.00001 0.00000 0.02341 0.02372 2.89506 D7 -1.38804 0.00000 0.00000 0.03601 0.03579 -1.35225 D8 -1.74358 0.00000 0.00000 0.05255 0.05258 -1.69100 D9 1.17520 0.00001 0.00000 0.04900 0.04886 1.22406 D10 -1.61160 0.00000 0.00000 0.07373 0.07402 -1.53757 D11 0.41221 0.00001 0.00000 0.08634 0.08609 0.49830 D12 0.05667 0.00001 0.00000 0.10287 0.10289 0.15955 D13 -2.54966 -0.00001 0.00000 -0.01533 -0.01584 -2.56549 D14 -3.00863 0.00000 0.00000 -0.00166 -0.00207 -3.01071 D15 -2.15586 0.00000 0.00000 -0.07316 -0.07281 -2.22867 D16 1.98349 0.00000 0.00000 -0.06542 -0.06516 1.91833 D17 -3.09888 0.00000 0.00000 0.06252 0.06199 -3.03689 D18 2.72533 0.00000 0.00000 0.07619 0.07575 2.80108 D19 -2.70508 0.00001 0.00000 0.00468 0.00502 -2.70006 D20 1.43427 0.00001 0.00000 0.01243 0.01266 1.44693 D21 -2.07049 -0.00001 0.00000 0.05580 0.05505 -2.01544 D22 -2.52946 0.00000 0.00000 0.06946 0.06881 -2.46065 D23 -1.67669 0.00000 0.00000 -0.00204 -0.00192 -1.67861 D24 2.46266 0.00000 0.00000 0.00570 0.00572 2.46838 D25 0.90258 -0.00001 0.00000 -0.05082 -0.05034 0.85223 D26 -3.10221 -0.00001 0.00000 0.03927 0.04019 -3.06202 D27 0.62593 -0.00001 0.00000 0.06267 0.06350 0.68943 D28 -1.17400 -0.00002 0.00000 0.09415 0.09494 -1.07907 D29 -0.31540 -0.00001 0.00000 0.01475 0.01511 -0.30029 D30 -2.87045 -0.00001 0.00000 0.03815 0.03842 -2.83202 D31 1.61281 -0.00001 0.00000 0.06963 0.06986 1.68267 D32 -2.33885 -0.00001 0.00000 0.04375 0.04463 -2.29422 D33 1.38929 -0.00002 0.00000 0.06715 0.06794 1.45723 D34 -0.41065 -0.00002 0.00000 0.09863 0.09938 -0.31126 D35 -1.98298 -0.00002 0.00000 0.05475 0.05537 -1.92761 D36 1.74516 -0.00002 0.00000 0.07815 0.07869 1.82384 D37 -0.05478 -0.00002 0.00000 0.10963 0.11013 0.05535 D38 2.70515 -0.00002 0.00000 0.03878 0.03901 2.74416 D39 1.67668 0.00000 0.00000 0.03786 0.03873 1.71542 D40 2.15461 0.00000 0.00000 -0.08511 -0.08426 2.07035 D41 -1.43421 -0.00001 0.00000 0.03566 0.03516 -1.39905 D42 -2.46268 0.00000 0.00000 0.03473 0.03488 -2.42780 D43 -1.98475 0.00000 0.00000 -0.08824 -0.08811 -2.07286 D44 3.09984 -0.00001 0.00000 0.08649 0.08579 -3.09755 D45 2.07138 0.00001 0.00000 0.08556 0.08551 2.15688 D46 2.54930 0.00000 0.00000 -0.03741 -0.03748 2.51182 D47 -2.72438 -0.00002 0.00000 0.08573 0.08497 -2.63940 D48 2.53034 0.00000 0.00000 0.08480 0.08469 2.61503 D49 3.00827 0.00000 0.00000 -0.03817 -0.03830 2.96997 D50 2.41958 0.00000 0.00000 -0.00681 -0.00661 2.41297 D51 -2.42000 0.00001 0.00000 0.01550 0.01523 -2.40477 D52 3.14104 0.00000 0.00000 -0.07075 -0.07045 3.07058 D53 -3.14108 0.00001 0.00000 0.06910 0.06887 -3.07221 D54 -1.69747 0.00002 0.00000 0.09141 0.09070 -1.60677 D55 -2.41962 0.00001 0.00000 0.00517 0.00503 -2.41460 D56 1.69811 0.00000 0.00000 0.04826 0.04816 1.74626 D57 -3.14147 0.00001 0.00000 0.07057 0.06999 -3.07148 D58 2.41957 0.00000 0.00000 -0.01568 -0.01568 2.40388 D59 -2.70514 0.00001 0.00000 0.01100 0.01156 -2.69358 D60 -1.67679 0.00002 0.00000 0.01217 0.01230 -1.66449 D61 -2.15605 0.00001 0.00000 -0.05544 -0.05518 -2.21123 D62 1.43435 -0.00001 0.00000 0.01831 0.01874 1.45309 D63 2.46271 0.00000 0.00000 0.01948 0.01948 2.48218 D64 1.98344 0.00000 0.00000 -0.04813 -0.04800 1.93544 D65 -3.09901 0.00000 0.00000 0.06774 0.06755 -3.03146 D66 -2.07065 0.00001 0.00000 0.06891 0.06829 -2.00236 D67 -2.54992 0.00000 0.00000 0.00130 0.00081 -2.54910 D68 2.72540 0.00000 0.00000 0.07579 0.07570 2.80109 D69 -2.52944 0.00001 0.00000 0.07696 0.07644 -2.45300 D70 -3.00870 0.00000 0.00000 0.00935 0.00896 -2.99974 D71 -0.90234 0.00000 0.00000 0.04342 0.04314 -0.85921 D72 -2.02863 -0.00001 0.00000 0.06910 0.06863 -1.96000 D73 2.55035 -0.00002 0.00000 -0.06165 -0.06159 2.48875 D74 3.00922 -0.00002 0.00000 -0.05578 -0.05559 2.95363 D75 2.15572 -0.00002 0.00000 -0.10990 -0.10923 2.04649 D76 -1.98374 -0.00001 0.00000 -0.11020 -0.10989 -2.09363 D77 3.10025 -0.00001 0.00000 0.07849 0.07779 -3.10514 D78 -2.72406 -0.00001 0.00000 0.08436 0.08379 -2.64027 D79 2.70563 -0.00001 0.00000 0.03024 0.03015 2.73578 D80 -1.43383 0.00000 0.00000 0.02994 0.02949 -1.40434 D81 2.07177 -0.00001 0.00000 0.07366 0.07351 2.14528 D82 2.53064 -0.00001 0.00000 0.07953 0.07951 2.61015 D83 1.67714 -0.00001 0.00000 0.02541 0.02587 1.70301 D84 -2.46232 0.00000 0.00000 0.02511 0.02521 -2.43711 D85 2.02941 -0.00003 0.00000 -0.09391 -0.09280 1.93661 D86 -0.41097 -0.00001 0.00000 0.10924 0.11013 -0.30084 D87 -0.05519 -0.00001 0.00000 0.12678 0.12723 0.07204 D88 -1.17413 0.00000 0.00000 0.09602 0.09695 -1.07718 D89 1.61264 0.00000 0.00000 0.08256 0.08283 1.69546 D90 -2.33853 -0.00001 0.00000 0.03257 0.03350 -2.30503 D91 -1.98276 -0.00001 0.00000 0.05011 0.05060 -1.93215 D92 -3.10170 -0.00001 0.00000 0.01935 0.02032 -3.08138 D93 -0.31493 -0.00001 0.00000 0.00589 0.00620 -0.30873 D94 1.38904 -0.00001 0.00000 0.06583 0.06631 1.45535 D95 1.74481 -0.00001 0.00000 0.08337 0.08342 1.82823 D96 0.62587 -0.00001 0.00000 0.05261 0.05314 0.67900 D97 -2.87055 -0.00001 0.00000 0.03915 0.03901 -2.83154 D98 0.41205 0.00000 0.00000 0.08717 0.08662 0.49867 D99 2.33982 0.00000 0.00000 0.04349 0.04278 2.38259 D100 -1.38823 0.00000 0.00000 0.04412 0.04380 -1.34443 D101 0.05633 0.00001 0.00000 0.10812 0.10856 0.16489 D102 1.98409 0.00001 0.00000 0.06443 0.06471 2.04881 D103 -1.74396 0.00001 0.00000 0.06506 0.06574 -1.67822 D104 1.17491 0.00000 0.00000 0.05263 0.05219 1.22710 D105 3.10267 0.00000 0.00000 0.00895 0.00834 3.11101 D106 -0.62538 0.00000 0.00000 0.00958 0.00937 -0.61601 D107 -1.61189 0.00000 0.00000 0.06582 0.06593 -1.54596 D108 0.31587 0.00000 0.00000 0.02214 0.02209 0.33796 D109 2.87101 0.00000 0.00000 0.02276 0.02311 2.89412 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.155236 0.001800 NO RMS Displacement 0.030852 0.001200 NO Predicted change in Energy=-3.296051D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023560 -2.201224 1.380807 2 1 0 -0.959577 -2.637014 1.343119 3 1 0 0.027422 -1.167498 1.675950 4 6 0 1.101908 -3.004695 1.736271 5 6 0 2.393450 -2.475981 1.755514 6 1 0 0.991824 -4.071268 1.645675 7 1 0 3.197569 -3.156895 1.963510 8 1 0 2.576791 -1.480641 2.120951 9 6 0 2.735870 -2.056338 -0.167208 10 1 0 3.678465 -1.538011 -0.103148 11 1 0 2.827845 -3.074887 -0.495434 12 6 0 1.607409 -1.320233 -0.537197 13 6 0 0.353428 -1.916591 -0.567733 14 1 0 1.654492 -0.247928 -0.460191 15 1 0 -0.497188 -1.311272 -0.829933 16 1 0 0.257031 -2.941852 -0.869463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076053 0.000000 3 H 1.075042 1.801228 0.000000 4 C 1.390954 2.130605 2.129190 0.000000 5 C 2.415010 3.382128 2.704911 1.395704 0.000000 6 H 2.122440 2.440612 3.059881 1.076060 2.126396 7 H 3.365588 4.235212 3.753695 2.113433 1.074018 8 H 2.754277 3.801068 2.606792 2.155458 1.076039 9 C 3.126335 4.034179 3.394549 2.681874 1.997552 10 H 4.000038 4.981057 4.078307 3.489021 2.446565 11 H 3.485338 4.232797 4.024352 2.822108 2.369421 12 C 2.638837 3.443678 2.723547 2.874300 2.685170 13 C 1.996656 2.427827 2.387789 2.655678 3.141987 14 H 3.140793 3.974043 2.838321 3.567851 3.227945 15 H 2.439377 2.587189 2.564242 3.465572 4.049305 16 H 2.380494 2.543340 3.111300 2.740003 3.416406 6 7 8 9 10 6 H 0.000000 7 H 2.408819 0.000000 8 H 3.073981 1.794431 0.000000 9 C 3.223071 2.442202 2.364827 0.000000 10 H 4.085807 2.668918 2.482659 1.077614 0.000000 11 H 2.991337 2.487936 3.074105 1.074073 1.799841 12 C 3.565399 3.486470 2.833934 1.397200 2.127228 13 C 3.154260 4.004333 3.516023 2.419913 3.378613 14 H 4.414944 4.088704 3.005413 2.127338 2.426574 15 H 3.995418 4.986068 4.264475 3.383340 4.244491 16 H 2.853318 4.088856 4.056970 2.724324 3.776800 11 12 13 14 15 11 H 0.000000 12 C 2.137760 0.000000 13 C 2.733060 1.388900 0.000000 14 H 3.060996 1.076097 2.118672 0.000000 15 H 3.778634 2.124877 1.076433 2.428402 0.000000 16 H 2.601284 2.136251 1.073077 3.062292 1.796998 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.803341 1.301889 0.292678 2 1 0 -1.018446 2.270406 -0.123970 3 1 0 -0.623011 1.317276 1.352376 4 6 0 -1.402729 0.179828 -0.269877 5 6 0 -1.111781 -1.092385 0.224909 6 1 0 -1.787941 0.258550 -1.271535 7 1 0 -1.542631 -1.928842 -0.292993 8 1 0 -1.000119 -1.261128 1.281752 9 6 0 0.821117 -1.318504 -0.225636 10 1 0 1.045555 -2.245170 0.276528 11 1 0 0.683066 -1.427283 -1.285231 12 6 0 1.401415 -0.147931 0.269521 13 6 0 1.093798 1.085112 -0.290854 14 1 0 1.797414 -0.162866 1.269994 15 1 0 1.537949 1.968290 0.135097 16 1 0 0.917295 1.162711 -1.346467 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5765682 4.0798848 2.4841656 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.0219765573 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.618559304 A.U. after 14 cycles Convg = 0.4246D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001247694 -0.002721903 0.003373635 2 1 -0.000304538 -0.000055257 0.000449574 3 1 -0.000066087 -0.000667178 -0.000305294 4 6 0.001441942 0.006146222 -0.001508643 5 6 -0.001018769 -0.002250367 -0.000005558 6 1 0.000235399 0.000369329 0.000496535 7 1 0.003009106 -0.000068721 0.000493868 8 1 -0.003967672 -0.001071683 0.000311268 9 6 -0.002321633 0.002792760 -0.002063188 10 1 -0.000280786 -0.001143718 0.000121990 11 1 -0.000986994 -0.000121797 -0.000633118 12 6 0.004566515 -0.004006322 0.000805176 13 6 -0.000284754 0.003751876 -0.001042368 14 1 0.000074607 -0.000281750 -0.000315196 15 1 -0.000297098 -0.000029725 0.000383567 16 1 0.001448454 -0.000641766 -0.000562249 ------------------------------------------------------------------- Cartesian Forces: Max 0.006146222 RMS 0.001895340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001982424 RMS 0.000458277 Search for a saddle point. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03031 0.00152 0.00613 0.00719 0.00752 Eigenvalues --- 0.00783 0.00916 0.00984 0.01037 0.01125 Eigenvalues --- 0.01226 0.01311 0.01333 0.01415 0.01498 Eigenvalues --- 0.01671 0.01756 0.01965 0.02431 0.02546 Eigenvalues --- 0.03059 0.03397 0.03528 0.04401 0.05165 Eigenvalues --- 0.05758 0.06109 0.07330 0.16574 0.22295 Eigenvalues --- 0.22772 0.25560 0.25896 0.27253 0.28031 Eigenvalues --- 0.28560 0.30715 0.30753 0.31094 0.32577 Eigenvalues --- 0.39067 0.39100 Eigenvectors required to have negative eigenvalues: R20 R5 R6 R24 D1 1 -0.29900 0.28986 0.23463 -0.23348 -0.16765 D92 R22 R11 R25 R10 1 -0.16676 -0.14201 0.13525 -0.13489 0.13483 RFO step: Lambda0=1.036873735D-06 Lambda=-1.19658058D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01848264 RMS(Int)= 0.00055140 Iteration 2 RMS(Cart)= 0.00027828 RMS(Int)= 0.00033496 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00033496 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03345 -0.00016 0.00000 -0.00011 -0.00008 2.03336 R2 2.03154 -0.00053 0.00000 -0.00186 -0.00182 2.02971 R3 2.62852 -0.00073 0.00000 -0.00531 -0.00501 2.62352 R4 4.98668 0.00058 0.00000 0.05247 0.05219 5.03887 R5 3.77313 0.00071 0.00000 0.03861 0.03870 3.81184 R6 4.60976 0.00038 0.00000 0.02588 0.02597 4.63573 R7 4.49848 0.00066 0.00000 0.02268 0.02293 4.52142 R8 4.58793 0.00075 0.00000 0.04955 0.04974 4.63767 R9 5.14676 0.00034 0.00000 0.05750 0.05734 5.20410 R10 4.51227 -0.00007 0.00000 0.00703 0.00720 4.51946 R11 2.63750 -0.00121 0.00000 -0.01094 -0.01032 2.62718 R12 2.03346 -0.00043 0.00000 -0.00016 -0.00016 2.03329 R13 5.06801 -0.00050 0.00000 -0.00341 -0.00374 5.06426 R14 5.33301 -0.00038 0.00000 -0.04949 -0.04946 5.28355 R15 5.43164 -0.00097 0.00000 0.00475 0.00456 5.43620 R16 5.01850 -0.00031 0.00000 0.02271 0.02248 5.04098 R17 5.17786 -0.00038 0.00000 0.03041 0.03024 5.20809 R18 2.02960 0.00139 0.00000 0.00394 0.00423 2.03382 R19 2.03342 -0.00152 0.00000 -0.00530 -0.00458 2.02884 R20 3.77483 0.00058 0.00000 0.03309 0.03277 3.80760 R21 4.62334 -0.00003 0.00000 0.01377 0.01381 4.63715 R22 4.47756 0.00035 0.00000 0.03076 0.03075 4.50831 R23 5.07424 -0.00064 0.00000 -0.00386 -0.00436 5.06987 R24 4.61509 0.00113 0.00000 0.02152 0.02168 4.63678 R25 4.46888 0.00055 0.00000 0.04395 0.04352 4.51240 R26 5.35536 -0.00125 0.00000 -0.06229 -0.06220 5.29316 R27 2.03639 -0.00067 0.00000 -0.00336 -0.00310 2.03329 R28 2.02970 -0.00033 0.00000 -0.00069 -0.00033 2.02937 R29 2.64033 -0.00198 0.00000 -0.01416 -0.01365 2.62667 R30 2.62464 -0.00013 0.00000 0.00019 0.00038 2.62502 R31 2.03353 -0.00030 0.00000 -0.00040 -0.00040 2.03313 R32 2.03416 -0.00013 0.00000 0.00013 0.00012 2.03429 R33 2.02782 0.00009 0.00000 0.00185 0.00186 2.02968 A1 1.98485 -0.00004 0.00000 0.00178 0.00179 1.98664 A2 2.07525 0.00057 0.00000 0.00342 0.00345 2.07870 A3 2.28913 0.00002 0.00000 0.00218 0.00200 2.29113 A4 1.49168 -0.00001 0.00000 0.01663 0.01673 1.50841 A5 1.50124 0.00044 0.00000 0.00324 0.00334 1.50458 A6 2.07430 -0.00034 0.00000 0.00050 0.00047 2.07477 A7 1.46939 -0.00007 0.00000 -0.02079 -0.02073 1.44866 A8 2.16318 -0.00026 0.00000 -0.01802 -0.01802 2.14516 A9 2.22413 -0.00028 0.00000 -0.00545 -0.00591 2.21822 A10 0.86007 0.00003 0.00000 -0.00478 -0.00469 0.85538 A11 0.87360 -0.00039 0.00000 -0.01236 -0.01226 0.86134 A12 0.76374 0.00000 0.00000 -0.00209 -0.00209 0.76166 A13 2.09683 0.00069 0.00000 0.00856 0.00825 2.10507 A14 2.06204 -0.00022 0.00000 -0.00187 -0.00202 2.06002 A15 1.65760 0.00027 0.00000 0.01634 0.01623 1.67383 A16 1.86127 0.00006 0.00000 0.00624 0.00576 1.86703 A17 2.06157 -0.00039 0.00000 0.00092 0.00109 2.06266 A18 1.68863 0.00020 0.00000 -0.00259 -0.00291 1.68572 A19 1.86477 -0.00009 0.00000 0.00061 0.00035 1.86512 A20 1.93165 -0.00012 0.00000 -0.01039 -0.01044 1.92121 A21 1.54213 -0.00009 0.00000 -0.01349 -0.01332 1.52881 A22 2.13208 -0.00020 0.00000 0.00454 0.00440 2.13648 A23 1.87994 -0.00003 0.00000 0.01662 0.01659 1.89653 A24 1.48180 -0.00006 0.00000 0.01831 0.01827 1.50007 A25 0.94105 -0.00019 0.00000 -0.00482 -0.00469 0.93636 A26 1.05271 -0.00038 0.00000 -0.01216 -0.01207 1.04063 A27 0.76920 -0.00039 0.00000 -0.00114 -0.00102 0.76817 A28 1.04313 -0.00032 0.00000 -0.00598 -0.00587 1.03726 A29 0.97292 -0.00057 0.00000 -0.01520 -0.01511 0.95781 A30 0.77928 -0.00012 0.00000 -0.00614 -0.00610 0.77318 A31 2.04354 0.00082 0.00000 0.02860 0.02866 2.07221 A32 2.10919 -0.00176 0.00000 -0.03642 -0.03631 2.07288 A33 2.24055 -0.00024 0.00000 -0.01093 -0.01178 2.22876 A34 1.97480 0.00078 0.00000 0.01299 0.01297 1.98777 A35 1.56774 -0.00032 0.00000 -0.03344 -0.03286 1.53487 A36 1.45702 0.00020 0.00000 0.02216 0.02290 1.47992 A37 2.28817 -0.00048 0.00000 -0.00155 -0.00262 2.28555 A38 1.38359 0.00110 0.00000 0.03953 0.04009 1.42368 A39 2.12375 0.00061 0.00000 0.01888 0.01655 2.14030 A40 0.76540 -0.00020 0.00000 -0.00336 -0.00330 0.76210 A41 0.85007 -0.00039 0.00000 -0.00036 -0.00018 0.84989 A42 0.86494 -0.00052 0.00000 -0.00661 -0.00634 0.85860 A43 0.84543 0.00021 0.00000 0.00514 0.00524 0.85068 A44 0.87415 -0.00099 0.00000 -0.01565 -0.01534 0.85882 A45 2.29271 -0.00030 0.00000 -0.00499 -0.00551 2.28720 A46 0.76447 0.00003 0.00000 -0.00242 -0.00222 0.76225 A47 1.57033 -0.00045 0.00000 -0.03562 -0.03517 1.53516 A48 1.39294 0.00011 0.00000 0.02667 0.02739 1.42033 A49 2.24099 0.00037 0.00000 -0.00757 -0.00901 2.23199 A50 1.45476 0.00077 0.00000 0.02615 0.02682 1.48158 A51 2.13211 -0.00021 0.00000 0.00687 0.00491 2.13702 A52 1.98165 0.00008 0.00000 0.00469 0.00443 1.98608 A53 2.05872 0.00024 0.00000 0.01373 0.01380 2.07253 A54 2.08042 -0.00035 0.00000 -0.00694 -0.00685 2.07357 A55 0.94147 -0.00016 0.00000 -0.00536 -0.00524 0.93623 A56 1.05257 -0.00079 0.00000 -0.01578 -0.01581 1.03676 A57 1.68746 0.00015 0.00000 -0.00380 -0.00412 1.68334 A58 1.88276 -0.00009 0.00000 0.01629 0.01624 1.89900 A59 0.77860 -0.00024 0.00000 -0.00535 -0.00529 0.77331 A60 1.04735 -0.00021 0.00000 -0.00645 -0.00639 1.04095 A61 0.97571 -0.00076 0.00000 -0.01768 -0.01772 0.95799 A62 1.85762 0.00005 0.00000 0.00631 0.00585 1.86347 A63 1.48203 0.00005 0.00000 0.02019 0.02021 1.50224 A64 0.77429 -0.00070 0.00000 -0.00697 -0.00694 0.76735 A65 2.13539 -0.00021 0.00000 0.00303 0.00288 2.13826 A66 1.66921 0.00007 0.00000 0.00541 0.00533 1.67454 A67 1.93370 -0.00005 0.00000 -0.01128 -0.01141 1.92229 A68 1.88089 -0.00066 0.00000 -0.01289 -0.01358 1.86731 A69 1.54511 0.00015 0.00000 -0.01496 -0.01442 1.53069 A70 2.10460 0.00046 0.00000 -0.00078 -0.00099 2.10361 A71 2.06088 -0.00010 0.00000 0.00189 0.00201 2.06289 A72 2.05888 -0.00035 0.00000 0.00276 0.00272 2.06160 A73 0.76655 -0.00021 0.00000 -0.00513 -0.00516 0.76138 A74 0.86059 -0.00005 0.00000 -0.00657 -0.00645 0.85413 A75 2.21228 -0.00009 0.00000 0.00433 0.00378 2.21606 A76 1.50196 -0.00019 0.00000 0.00534 0.00535 1.50731 A77 1.45978 0.00034 0.00000 -0.00983 -0.00967 1.45011 A78 0.86558 -0.00030 0.00000 -0.00460 -0.00451 0.86107 A79 1.51534 0.00008 0.00000 -0.01242 -0.01241 1.50293 A80 2.15518 -0.00009 0.00000 -0.00855 -0.00858 2.14660 A81 2.29755 -0.00021 0.00000 -0.00865 -0.00872 2.28883 A82 2.06844 0.00064 0.00000 0.01163 0.01168 2.08012 A83 2.09155 -0.00097 0.00000 -0.01732 -0.01735 2.07419 A84 1.97992 0.00037 0.00000 0.00692 0.00699 1.98691 D1 3.10893 0.00004 0.00000 0.00222 0.00212 3.11105 D2 0.34729 -0.00011 0.00000 -0.02000 -0.02002 0.32727 D3 2.38316 -0.00017 0.00000 -0.02257 -0.02277 2.36039 D4 2.04442 -0.00027 0.00000 -0.03319 -0.03333 2.01108 D5 -0.62649 0.00036 0.00000 0.01308 0.01313 -0.61336 D6 2.89506 0.00021 0.00000 -0.00914 -0.00900 2.88605 D7 -1.35225 0.00015 0.00000 -0.01171 -0.01176 -1.36401 D8 -1.69100 0.00005 0.00000 -0.02232 -0.02232 -1.71332 D9 1.22406 -0.00028 0.00000 -0.02171 -0.02162 1.20244 D10 -1.53757 -0.00044 0.00000 -0.04393 -0.04376 -1.58133 D11 0.49830 -0.00049 0.00000 -0.04650 -0.04651 0.45179 D12 0.15955 -0.00059 0.00000 -0.05711 -0.05707 0.10248 D13 -2.56549 -0.00012 0.00000 0.00807 0.00792 -2.55758 D14 -3.01071 -0.00021 0.00000 -0.00241 -0.00249 -3.01320 D15 -2.22867 -0.00016 0.00000 0.03993 0.04011 -2.18856 D16 1.91833 -0.00009 0.00000 0.03398 0.03414 1.95247 D17 -3.03689 -0.00011 0.00000 -0.03078 -0.03104 -3.06793 D18 2.80108 -0.00020 0.00000 -0.04126 -0.04145 2.75964 D19 -2.70006 -0.00016 0.00000 0.00108 0.00115 -2.69891 D20 1.44693 -0.00009 0.00000 -0.00487 -0.00482 1.44212 D21 -2.01544 0.00007 0.00000 -0.02537 -0.02569 -2.04113 D22 -2.46065 -0.00002 0.00000 -0.03586 -0.03610 -2.49675 D23 -1.67861 0.00002 0.00000 0.00648 0.00650 -1.67211 D24 2.46838 0.00009 0.00000 0.00053 0.00053 2.46892 D25 0.85223 0.00038 0.00000 0.02924 0.02948 0.88172 D26 -3.06202 0.00000 0.00000 -0.02765 -0.02740 -3.08942 D27 0.68943 -0.00002 0.00000 -0.04203 -0.04164 0.64778 D28 -1.07907 0.00017 0.00000 -0.05872 -0.05855 -1.13761 D29 -0.30029 0.00019 0.00000 -0.00603 -0.00589 -0.30618 D30 -2.83202 0.00017 0.00000 -0.02042 -0.02013 -2.85216 D31 1.68267 0.00036 0.00000 -0.03711 -0.03704 1.64563 D32 -2.29422 0.00024 0.00000 -0.02454 -0.02426 -2.31847 D33 1.45723 0.00022 0.00000 -0.03892 -0.03850 1.41873 D34 -0.31126 0.00041 0.00000 -0.05561 -0.05540 -0.36666 D35 -1.92761 0.00044 0.00000 -0.02832 -0.02809 -1.95570 D36 1.82384 0.00042 0.00000 -0.04270 -0.04233 1.78151 D37 0.05535 0.00061 0.00000 -0.05939 -0.05924 -0.00389 D38 2.74416 0.00045 0.00000 -0.02534 -0.02517 2.71899 D39 1.71542 -0.00002 0.00000 -0.02798 -0.02757 1.68785 D40 2.07035 0.00044 0.00000 0.05076 0.05109 2.12144 D41 -1.39905 0.00029 0.00000 -0.02280 -0.02295 -1.42201 D42 -2.42780 -0.00018 0.00000 -0.02543 -0.02536 -2.45315 D43 -2.07286 0.00028 0.00000 0.05331 0.05331 -2.01955 D44 -3.09755 0.00029 0.00000 -0.04964 -0.04991 3.13573 D45 2.15688 -0.00018 0.00000 -0.05228 -0.05231 2.10458 D46 2.51182 0.00028 0.00000 0.02646 0.02635 2.53818 D47 -2.63940 0.00050 0.00000 -0.04690 -0.04719 -2.68660 D48 2.61503 0.00003 0.00000 -0.04953 -0.04959 2.56544 D49 2.96997 0.00050 0.00000 0.02921 0.02907 2.99904 D50 2.41297 0.00011 0.00000 0.00191 0.00201 2.41498 D51 -2.40477 -0.00032 0.00000 -0.01679 -0.01692 -2.42170 D52 3.07058 0.00020 0.00000 0.03730 0.03745 3.10803 D53 -3.07221 -0.00043 0.00000 -0.04157 -0.04165 -3.11386 D54 -1.60677 -0.00085 0.00000 -0.06027 -0.06058 -1.66735 D55 -2.41460 -0.00033 0.00000 -0.00618 -0.00621 -2.42081 D56 1.74626 0.00006 0.00000 -0.02247 -0.02253 1.72374 D57 -3.07148 -0.00036 0.00000 -0.04117 -0.04146 -3.11293 D58 2.40388 0.00016 0.00000 0.01292 0.01291 2.41679 D59 -2.69358 -0.00031 0.00000 -0.00575 -0.00551 -2.69909 D60 -1.66449 -0.00043 0.00000 -0.00756 -0.00746 -1.67195 D61 -2.21123 -0.00043 0.00000 0.02186 0.02204 -2.18919 D62 1.45309 0.00004 0.00000 -0.01129 -0.01115 1.44194 D63 2.48218 -0.00008 0.00000 -0.01310 -0.01310 2.46908 D64 1.93544 -0.00008 0.00000 0.01632 0.01639 1.95184 D65 -3.03146 -0.00013 0.00000 -0.03622 -0.03629 -3.06775 D66 -2.00236 -0.00025 0.00000 -0.03802 -0.03824 -2.04061 D67 -2.54910 -0.00025 0.00000 -0.00860 -0.00875 -2.55785 D68 2.80109 -0.00021 0.00000 -0.04198 -0.04203 2.75906 D69 -2.45300 -0.00033 0.00000 -0.04378 -0.04398 -2.49698 D70 -2.99974 -0.00033 0.00000 -0.01436 -0.01449 -3.01423 D71 -0.85921 0.00002 0.00000 -0.02123 -0.02130 -0.88050 D72 -1.96000 0.00010 0.00000 -0.04019 -0.04040 -2.00041 D73 2.48875 0.00082 0.00000 0.04583 0.04575 2.53450 D74 2.95363 0.00072 0.00000 0.04192 0.04191 2.99553 D75 2.04649 0.00107 0.00000 0.07090 0.07111 2.11760 D76 -2.09363 0.00068 0.00000 0.07271 0.07276 -2.02087 D77 -3.10514 0.00013 0.00000 -0.04415 -0.04442 3.13362 D78 -2.64027 0.00003 0.00000 -0.04807 -0.04826 -2.68853 D79 2.73578 0.00038 0.00000 -0.01909 -0.01905 2.71673 D80 -1.40434 0.00000 0.00000 -0.01727 -0.01740 -1.42175 D81 2.14528 -0.00003 0.00000 -0.04298 -0.04308 2.10220 D82 2.61015 -0.00013 0.00000 -0.04690 -0.04692 2.56323 D83 1.70301 0.00022 0.00000 -0.01792 -0.01771 1.68530 D84 -2.43711 -0.00016 0.00000 -0.01611 -0.01607 -2.45317 D85 1.93661 0.00118 0.00000 0.06513 0.06569 2.00230 D86 -0.30084 0.00004 0.00000 -0.06612 -0.06595 -0.36678 D87 0.07204 -0.00007 0.00000 -0.07630 -0.07626 -0.00422 D88 -1.07718 0.00004 0.00000 -0.06069 -0.06049 -1.13767 D89 1.69546 -0.00002 0.00000 -0.04842 -0.04844 1.64702 D90 -2.30503 0.00013 0.00000 -0.01758 -0.01725 -2.32229 D91 -1.93215 0.00002 0.00000 -0.02775 -0.02757 -1.95972 D92 -3.08138 0.00013 0.00000 -0.01214 -0.01180 -3.09318 D93 -0.30873 0.00008 0.00000 0.00012 0.00025 -0.30848 D94 1.45535 0.00015 0.00000 -0.03884 -0.03864 1.41670 D95 1.82823 0.00004 0.00000 -0.04901 -0.04896 1.77927 D96 0.67900 0.00015 0.00000 -0.03340 -0.03319 0.64582 D97 -2.83154 0.00010 0.00000 -0.02114 -0.02114 -2.85268 D98 0.49867 -0.00051 0.00000 -0.04718 -0.04733 0.45134 D99 2.38259 -0.00024 0.00000 -0.02452 -0.02475 2.35784 D100 -1.34443 -0.00004 0.00000 -0.01986 -0.02000 -1.36443 D101 0.16489 -0.00070 0.00000 -0.06260 -0.06223 0.10266 D102 2.04881 -0.00044 0.00000 -0.03995 -0.03965 2.00916 D103 -1.67822 -0.00023 0.00000 -0.03529 -0.03489 -1.71311 D104 1.22710 -0.00036 0.00000 -0.02617 -0.02628 1.20082 D105 3.11101 -0.00009 0.00000 -0.00352 -0.00370 3.10732 D106 -0.61601 0.00011 0.00000 0.00114 0.00106 -0.61495 D107 -1.54596 -0.00036 0.00000 -0.03824 -0.03818 -1.58413 D108 0.33796 -0.00009 0.00000 -0.01559 -0.01559 0.32237 D109 2.89412 0.00011 0.00000 -0.01093 -0.01084 2.88328 Item Value Threshold Converged? Maximum Force 0.001982 0.000450 NO RMS Force 0.000458 0.000300 NO Maximum Displacement 0.113256 0.001800 NO RMS Displacement 0.018510 0.001200 NO Predicted change in Energy=-7.047232D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017946 -2.221892 1.390603 2 1 0 -0.957723 -2.673655 1.348479 3 1 0 0.005815 -1.190041 1.688561 4 6 0 1.110854 -3.006087 1.734087 5 6 0 2.390480 -2.463402 1.762884 6 1 0 1.013705 -4.074225 1.648286 7 1 0 3.221641 -3.109816 1.985691 8 1 0 2.516858 -1.456332 2.112873 9 6 0 2.733352 -2.072871 -0.183836 10 1 0 3.691728 -1.587412 -0.124147 11 1 0 2.785533 -3.096926 -0.502973 12 6 0 1.621914 -1.316865 -0.537660 13 6 0 0.358178 -1.892642 -0.570184 14 1 0 1.689393 -0.246017 -0.458506 15 1 0 -0.491784 -1.279542 -0.816194 16 1 0 0.262408 -2.914601 -0.886473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076009 0.000000 3 H 1.074077 1.801436 0.000000 4 C 1.388305 2.130309 2.126313 0.000000 5 C 2.413677 3.380296 2.704366 1.390244 0.000000 6 H 2.118744 2.436803 3.055484 1.075973 2.122120 7 H 3.377306 4.250100 3.757041 2.128258 1.076254 8 H 2.711516 3.760171 2.560525 2.126516 1.073618 9 C 3.142371 4.041407 3.424138 2.679892 2.014894 10 H 4.024140 4.996593 4.126714 3.482324 2.453873 11 H 3.465668 4.197499 4.020679 2.795933 2.385692 12 C 2.666455 3.471732 2.753892 2.876715 2.682862 13 C 2.017138 2.454147 2.391597 2.667572 3.146303 14 H 3.180726 4.020676 2.887129 3.572136 3.216037 15 H 2.453121 2.616574 2.555272 3.471792 4.044826 16 H 2.392630 2.557690 3.109782 2.756005 3.428026 6 7 8 9 10 6 H 0.000000 7 H 2.432880 0.000000 8 H 3.054288 1.801917 0.000000 9 C 3.212363 2.453677 2.387858 0.000000 10 H 4.061719 2.643883 2.530170 1.075973 0.000000 11 H 2.953372 2.526619 3.099417 1.073899 1.800925 12 C 3.570898 3.484409 2.801019 1.389976 2.127985 13 C 3.179721 4.026590 3.471176 2.413131 3.377080 14 H 4.421572 4.064878 2.959992 2.121954 2.433204 15 H 4.018758 4.998999 4.202692 3.380940 4.251528 16 H 2.886897 4.128497 4.025565 2.703290 3.755371 11 12 13 14 15 11 H 0.000000 12 C 2.126930 0.000000 13 C 2.710511 1.389102 0.000000 14 H 3.054698 1.075888 2.120372 0.000000 15 H 3.760559 2.132298 1.076498 2.440010 0.000000 16 H 2.558608 2.126661 1.074063 3.056269 1.801989 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.950872 1.219150 0.271765 2 1 0 -1.263408 2.151487 -0.165115 3 1 0 -0.781599 1.271544 1.331125 4 6 0 -1.411032 0.029173 -0.275590 5 6 0 -0.998646 -1.193858 0.241043 6 1 0 -1.802539 0.051531 -1.277559 7 1 0 -1.335542 -2.097394 -0.236916 8 1 0 -0.863684 -1.287499 1.302020 9 6 0 0.957478 -1.224140 -0.241100 10 1 0 1.265808 -2.139209 0.233557 11 1 0 0.816900 -1.312412 -1.302092 12 6 0 1.411903 -0.016672 0.276153 13 6 0 0.991416 1.188557 -0.271769 14 1 0 1.805651 -0.008596 1.277368 15 1 0 1.331829 2.111268 0.165920 16 1 0 0.825101 1.246016 -1.331320 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5896355 4.0442160 2.4745018 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8581903444 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.619244640 A.U. after 14 cycles Convg = 0.2806D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000299986 -0.000211648 0.000763005 2 1 0.000076360 -0.000112875 -0.000109701 3 1 -0.000173961 0.000070738 0.000133559 4 6 0.000083719 -0.000845168 -0.000056457 5 6 -0.000410967 -0.000055899 -0.000249110 6 1 0.000104437 0.000000401 0.000058056 7 1 0.000060651 0.000408674 0.000202507 8 1 0.000225231 0.000596654 -0.000065799 9 6 0.000068607 -0.000289351 -0.000072544 10 1 0.000214792 -0.000218796 -0.000073648 11 1 -0.000034352 -0.000395495 0.000022666 12 6 -0.000536369 0.000415325 -0.000002924 13 6 0.000333000 0.000744905 -0.000527274 14 1 -0.000006763 -0.000003223 0.000044295 15 1 0.000469312 -0.000048341 0.000042313 16 1 -0.000173713 -0.000055901 -0.000108944 ------------------------------------------------------------------- Cartesian Forces: Max 0.000845168 RMS 0.000303558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000388985 RMS 0.000081079 Search for a saddle point. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03034 0.00115 0.00614 0.00712 0.00754 Eigenvalues --- 0.00787 0.00914 0.00979 0.01035 0.01125 Eigenvalues --- 0.01227 0.01313 0.01336 0.01427 0.01508 Eigenvalues --- 0.01691 0.01759 0.01979 0.02434 0.02532 Eigenvalues --- 0.03058 0.03401 0.03532 0.04422 0.05208 Eigenvalues --- 0.05796 0.06154 0.07434 0.16653 0.22401 Eigenvalues --- 0.22787 0.25649 0.25931 0.27351 0.28078 Eigenvalues --- 0.28626 0.30766 0.30810 0.31103 0.32617 Eigenvalues --- 0.39067 0.39101 Eigenvectors required to have negative eigenvalues: R20 R5 R6 R24 D1 1 -0.29775 0.29080 0.23558 -0.23444 -0.16901 D92 R22 D2 R10 R11 1 -0.16673 -0.13856 -0.13649 0.13560 0.13395 RFO step: Lambda0=4.444996636D-06 Lambda=-2.14611633D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01703623 RMS(Int)= 0.00040767 Iteration 2 RMS(Cart)= 0.00020945 RMS(Int)= 0.00021675 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00021675 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03336 -0.00010 0.00000 -0.00051 -0.00047 2.03289 R2 2.02971 0.00009 0.00000 0.00135 0.00147 2.03119 R3 2.62352 0.00003 0.00000 0.00535 0.00575 2.62927 R4 5.03887 0.00004 0.00000 0.02601 0.02576 5.06463 R5 3.81184 0.00017 0.00000 0.00521 0.00518 3.81702 R6 4.63573 -0.00002 0.00000 0.01179 0.01196 4.64769 R7 4.52142 0.00009 0.00000 0.00057 0.00063 4.52205 R8 4.63767 0.00013 0.00000 0.00624 0.00642 4.64408 R9 5.20410 0.00006 0.00000 0.06473 0.06449 5.26859 R10 4.51946 0.00010 0.00000 0.00734 0.00747 4.52694 R11 2.62718 0.00009 0.00000 -0.00380 -0.00329 2.62389 R12 2.03329 -0.00001 0.00000 -0.00058 -0.00058 2.03271 R13 5.06426 0.00006 0.00000 0.00042 -0.00006 5.06420 R14 5.28355 0.00003 0.00000 -0.03675 -0.03696 5.24658 R15 5.43620 0.00014 0.00000 0.00830 0.00830 5.44450 R16 5.04098 0.00010 0.00000 0.02227 0.02201 5.06299 R17 5.20809 0.00005 0.00000 0.05617 0.05608 5.26418 R18 2.03382 -0.00004 0.00000 -0.00128 -0.00121 2.03261 R19 2.02884 0.00036 0.00000 0.00332 0.00343 2.03228 R20 3.80760 -0.00007 0.00000 0.02136 0.02128 3.82887 R21 4.63715 0.00001 0.00000 0.00778 0.00791 4.64506 R22 4.50831 0.00001 0.00000 0.02207 0.02217 4.53048 R23 5.06987 0.00003 0.00000 -0.01328 -0.01364 5.05623 R24 4.63678 -0.00010 0.00000 0.01442 0.01467 4.65145 R25 4.51240 0.00003 0.00000 0.00900 0.00916 4.52156 R26 5.29316 0.00004 0.00000 -0.06045 -0.06077 5.23238 R27 2.03329 0.00008 0.00000 -0.00008 0.00011 2.03340 R28 2.02937 0.00021 0.00000 0.00170 0.00177 2.03115 R29 2.62667 0.00025 0.00000 -0.00204 -0.00158 2.62509 R30 2.62502 -0.00039 0.00000 -0.00028 0.00010 2.62512 R31 2.03313 0.00000 0.00000 -0.00010 -0.00010 2.03303 R32 2.03429 -0.00035 0.00000 -0.00325 -0.00314 2.03115 R33 2.02968 0.00016 0.00000 0.00108 0.00119 2.03088 A1 1.98664 -0.00001 0.00000 -0.00163 -0.00169 1.98496 A2 2.07870 -0.00003 0.00000 -0.00212 -0.00211 2.07659 A3 2.29113 -0.00008 0.00000 -0.00353 -0.00375 2.28737 A4 1.50841 0.00009 0.00000 0.01705 0.01724 1.52565 A5 1.50458 -0.00004 0.00000 -0.01477 -0.01452 1.49006 A6 2.07477 0.00008 0.00000 -0.00172 -0.00165 2.07312 A7 1.44866 -0.00004 0.00000 -0.01305 -0.01274 1.43592 A8 2.14516 -0.00003 0.00000 -0.00082 -0.00125 2.14391 A9 2.21822 -0.00012 0.00000 0.00468 0.00397 2.22219 A10 0.85538 -0.00017 0.00000 -0.00680 -0.00667 0.84871 A11 0.86134 -0.00003 0.00000 -0.00243 -0.00229 0.85904 A12 0.76166 -0.00005 0.00000 -0.00195 -0.00195 0.75970 A13 2.10507 -0.00010 0.00000 -0.00396 -0.00426 2.10081 A14 2.06002 0.00007 0.00000 0.00595 0.00601 2.06602 A15 1.67383 0.00000 0.00000 0.00629 0.00604 1.67986 A16 1.86703 0.00006 0.00000 -0.00033 -0.00073 1.86630 A17 2.06266 0.00003 0.00000 -0.00038 -0.00021 2.06244 A18 1.68572 -0.00013 0.00000 -0.00845 -0.00882 1.67689 A19 1.86512 -0.00006 0.00000 0.00235 0.00177 1.86690 A20 1.92121 -0.00001 0.00000 -0.01500 -0.01499 1.90622 A21 1.52881 -0.00005 0.00000 -0.01724 -0.01708 1.51173 A22 2.13648 0.00003 0.00000 0.00232 0.00223 2.13871 A23 1.89653 0.00009 0.00000 0.01881 0.01878 1.91531 A24 1.50007 0.00006 0.00000 0.02140 0.02155 1.52162 A25 0.93636 -0.00005 0.00000 -0.00245 -0.00234 0.93401 A26 1.04063 -0.00002 0.00000 -0.00395 -0.00389 1.03674 A27 0.76817 0.00008 0.00000 0.00301 0.00311 0.77129 A28 1.03726 0.00001 0.00000 0.00135 0.00143 1.03870 A29 0.95781 0.00002 0.00000 0.00012 0.00019 0.95800 A30 0.77318 -0.00003 0.00000 -0.00380 -0.00371 0.76947 A31 2.07221 -0.00003 0.00000 0.00446 0.00447 2.07667 A32 2.07288 0.00018 0.00000 0.01063 0.01072 2.08360 A33 2.22876 0.00005 0.00000 -0.00645 -0.00734 2.22143 A34 1.98777 -0.00012 0.00000 -0.00523 -0.00542 1.98235 A35 1.53487 -0.00004 0.00000 -0.01917 -0.01886 1.51601 A36 1.47992 -0.00003 0.00000 0.01487 0.01518 1.49509 A37 2.28555 0.00005 0.00000 0.00287 0.00245 2.28800 A38 1.42368 -0.00010 0.00000 0.00685 0.00718 1.43085 A39 2.14030 -0.00003 0.00000 -0.00575 -0.00599 2.13431 A40 0.76210 0.00004 0.00000 -0.00217 -0.00221 0.75989 A41 0.84989 0.00006 0.00000 0.00239 0.00252 0.85242 A42 0.85860 0.00011 0.00000 0.00145 0.00159 0.86018 A43 0.85068 0.00000 0.00000 -0.00094 -0.00079 0.84989 A44 0.85882 0.00013 0.00000 0.00203 0.00221 0.86103 A45 2.28720 0.00003 0.00000 -0.00472 -0.00510 2.28210 A46 0.76225 0.00004 0.00000 -0.00306 -0.00310 0.75915 A47 1.53516 -0.00002 0.00000 -0.02263 -0.02237 1.51279 A48 1.42033 -0.00002 0.00000 0.01767 0.01790 1.43822 A49 2.23199 -0.00004 0.00000 -0.01545 -0.01628 2.21571 A50 1.48158 -0.00007 0.00000 0.00691 0.00722 1.48880 A51 2.13702 0.00005 0.00000 0.00468 0.00439 2.14142 A52 1.98608 -0.00005 0.00000 0.00005 -0.00021 1.98586 A53 2.07253 0.00001 0.00000 0.00710 0.00705 2.07958 A54 2.07357 0.00008 0.00000 0.00535 0.00546 2.07903 A55 0.93623 -0.00001 0.00000 -0.00207 -0.00195 0.93428 A56 1.03676 0.00007 0.00000 0.00365 0.00376 1.04053 A57 1.68334 -0.00004 0.00000 -0.00228 -0.00265 1.68069 A58 1.89900 0.00002 0.00000 0.01030 0.01024 1.90924 A59 0.77331 0.00002 0.00000 -0.00423 -0.00414 0.76917 A60 1.04095 0.00001 0.00000 -0.00576 -0.00566 1.03530 A61 0.95799 0.00005 0.00000 -0.00047 -0.00030 0.95769 A62 1.86347 -0.00001 0.00000 0.00543 0.00498 1.86845 A63 1.50224 0.00000 0.00000 0.01360 0.01363 1.51587 A64 0.76735 0.00010 0.00000 0.00585 0.00592 0.77328 A65 2.13826 0.00003 0.00000 -0.00329 -0.00343 2.13483 A66 1.67454 0.00001 0.00000 0.00510 0.00479 1.67933 A67 1.92229 0.00001 0.00000 -0.01804 -0.01810 1.90419 A68 1.86731 0.00010 0.00000 0.00041 -0.00003 1.86728 A69 1.53069 -0.00006 0.00000 -0.02235 -0.02234 1.50834 A70 2.10361 -0.00003 0.00000 0.00085 0.00042 2.10404 A71 2.06289 0.00004 0.00000 0.00013 0.00037 2.06326 A72 2.06160 0.00001 0.00000 -0.00076 -0.00065 2.06095 A73 0.76138 -0.00002 0.00000 -0.00144 -0.00145 0.75994 A74 0.85413 -0.00004 0.00000 -0.00255 -0.00244 0.85169 A75 2.21606 0.00004 0.00000 0.01015 0.00954 2.22560 A76 1.50731 0.00006 0.00000 0.02020 0.02042 1.52772 A77 1.45011 -0.00010 0.00000 -0.01743 -0.01723 1.43289 A78 0.86107 0.00003 0.00000 -0.00232 -0.00217 0.85890 A79 1.50293 -0.00002 0.00000 -0.01033 -0.01002 1.49291 A80 2.14660 -0.00008 0.00000 -0.00562 -0.00607 2.14053 A81 2.28883 0.00002 0.00000 0.00299 0.00265 2.29149 A82 2.08012 -0.00009 0.00000 -0.00867 -0.00868 2.07144 A83 2.07419 0.00011 0.00000 0.00226 0.00235 2.07654 A84 1.98691 -0.00003 0.00000 -0.00139 -0.00149 1.98542 D1 3.11105 -0.00008 0.00000 -0.00894 -0.00919 3.10186 D2 0.32727 -0.00010 0.00000 -0.01392 -0.01398 0.31330 D3 2.36039 -0.00008 0.00000 -0.02551 -0.02571 2.33468 D4 2.01108 -0.00009 0.00000 -0.03245 -0.03257 1.97851 D5 -0.61336 0.00000 0.00000 -0.01956 -0.01968 -0.63304 D6 2.88605 -0.00002 0.00000 -0.02455 -0.02448 2.86158 D7 -1.36401 0.00000 0.00000 -0.03614 -0.03621 -1.40023 D8 -1.71332 -0.00002 0.00000 -0.04307 -0.04307 -1.75639 D9 1.20244 -0.00008 0.00000 -0.03671 -0.03684 1.16561 D10 -1.58133 -0.00010 0.00000 -0.04170 -0.04163 -1.62296 D11 0.45179 -0.00008 0.00000 -0.05328 -0.05337 0.39842 D12 0.10248 -0.00010 0.00000 -0.06022 -0.06022 0.04226 D13 -2.55758 0.00000 0.00000 0.00897 0.00877 -2.54880 D14 -3.01320 -0.00006 0.00000 0.00540 0.00531 -3.00789 D15 -2.18856 0.00002 0.00000 0.04177 0.04180 -2.14676 D16 1.95247 0.00000 0.00000 0.03907 0.03902 1.99149 D17 -3.06793 -0.00002 0.00000 -0.04149 -0.04147 -3.10940 D18 2.75964 -0.00007 0.00000 -0.04505 -0.04494 2.71470 D19 -2.69891 0.00001 0.00000 -0.00869 -0.00845 -2.70736 D20 1.44212 -0.00002 0.00000 -0.01138 -0.01123 1.43089 D21 -2.04113 0.00001 0.00000 -0.03977 -0.03990 -2.08103 D22 -2.49675 -0.00004 0.00000 -0.04334 -0.04336 -2.54011 D23 -1.67211 0.00004 0.00000 -0.00697 -0.00687 -1.67898 D24 2.46892 0.00001 0.00000 -0.00967 -0.00965 2.45926 D25 0.88172 0.00003 0.00000 0.02447 0.02451 0.90623 D26 -3.08942 -0.00008 0.00000 -0.01731 -0.01700 -3.10642 D27 0.64778 -0.00008 0.00000 -0.03319 -0.03308 0.61470 D28 -1.13761 -0.00014 0.00000 -0.04816 -0.04790 -1.18551 D29 -0.30618 -0.00006 0.00000 -0.01106 -0.01097 -0.31715 D30 -2.85216 -0.00006 0.00000 -0.02694 -0.02705 -2.87921 D31 1.64563 -0.00011 0.00000 -0.04191 -0.04187 1.60376 D32 -2.31847 -0.00009 0.00000 -0.02796 -0.02765 -2.34612 D33 1.41873 -0.00009 0.00000 -0.04384 -0.04373 1.37500 D34 -0.36666 -0.00015 0.00000 -0.05881 -0.05855 -0.42522 D35 -1.95570 -0.00010 0.00000 -0.03763 -0.03751 -1.99321 D36 1.78151 -0.00010 0.00000 -0.05351 -0.05359 1.72792 D37 -0.00389 -0.00016 0.00000 -0.06847 -0.06841 -0.07230 D38 2.71899 -0.00012 0.00000 -0.01877 -0.01880 2.70020 D39 1.68785 -0.00011 0.00000 -0.01387 -0.01367 1.67418 D40 2.12144 0.00001 0.00000 0.04139 0.04149 2.16293 D41 -1.42201 -0.00004 0.00000 -0.01430 -0.01444 -1.43645 D42 -2.45315 -0.00003 0.00000 -0.00940 -0.00932 -2.46247 D43 -2.01955 0.00008 0.00000 0.04586 0.04584 -1.97371 D44 3.13573 -0.00014 0.00000 -0.04784 -0.04795 3.08778 D45 2.10458 -0.00013 0.00000 -0.04293 -0.04282 2.06175 D46 2.53818 -0.00002 0.00000 0.01233 0.01233 2.55051 D47 -2.68660 -0.00011 0.00000 -0.05063 -0.05075 -2.73735 D48 2.56544 -0.00010 0.00000 -0.04572 -0.04562 2.51982 D49 2.99904 0.00001 0.00000 0.00954 0.00954 3.00858 D50 2.41498 0.00004 0.00000 0.00896 0.00894 2.42391 D51 -2.42170 0.00001 0.00000 0.00675 0.00682 -2.41488 D52 3.10803 0.00002 0.00000 0.04338 0.04336 -3.13179 D53 -3.11386 0.00002 0.00000 -0.03287 -0.03296 3.13637 D54 -1.66735 0.00000 0.00000 -0.03507 -0.03507 -1.70242 D55 -2.42081 0.00000 0.00000 0.00155 0.00147 -2.41933 D56 1.72374 0.00004 0.00000 -0.03383 -0.03384 1.68990 D57 -3.11293 0.00001 0.00000 -0.03604 -0.03596 3.13429 D58 2.41679 0.00002 0.00000 0.00059 0.00059 2.41738 D59 -2.69909 0.00004 0.00000 -0.00559 -0.00554 -2.70463 D60 -1.67195 0.00001 0.00000 -0.00525 -0.00533 -1.67728 D61 -2.18919 0.00007 0.00000 0.04860 0.04862 -2.14057 D62 1.44194 0.00003 0.00000 -0.00782 -0.00771 1.43423 D63 2.46908 0.00000 0.00000 -0.00747 -0.00750 2.46158 D64 1.95184 0.00006 0.00000 0.04638 0.04645 1.99829 D65 -3.06775 -0.00005 0.00000 -0.03996 -0.03999 -3.10774 D66 -2.04061 -0.00008 0.00000 -0.03962 -0.03979 -2.08039 D67 -2.55785 -0.00002 0.00000 0.01423 0.01417 -2.54368 D68 2.75906 -0.00008 0.00000 -0.04207 -0.04204 2.71702 D69 -2.49698 -0.00011 0.00000 -0.04173 -0.04183 -2.53881 D70 -3.01423 -0.00005 0.00000 0.01212 0.01213 -3.00210 D71 -0.88050 -0.00009 0.00000 -0.02939 -0.02947 -0.90997 D72 -2.00041 -0.00005 0.00000 -0.03524 -0.03523 -2.03563 D73 2.53450 0.00004 0.00000 0.01900 0.01916 2.55366 D74 2.99553 0.00005 0.00000 0.01651 0.01663 3.01217 D75 2.11760 0.00004 0.00000 0.04873 0.04890 2.16651 D76 -2.02087 0.00005 0.00000 0.04393 0.04409 -1.97678 D77 3.13362 -0.00006 0.00000 -0.04221 -0.04234 3.09128 D78 -2.68853 -0.00005 0.00000 -0.04471 -0.04487 -2.73340 D79 2.71673 -0.00007 0.00000 -0.01249 -0.01260 2.70413 D80 -1.42175 -0.00005 0.00000 -0.01728 -0.01741 -1.43916 D81 2.10220 -0.00004 0.00000 -0.03725 -0.03721 2.06499 D82 2.56323 -0.00002 0.00000 -0.03975 -0.03974 2.52349 D83 1.68530 -0.00004 0.00000 -0.00753 -0.00747 1.67783 D84 -2.45317 -0.00002 0.00000 -0.01232 -0.01228 -2.46545 D85 2.00230 -0.00008 0.00000 0.02766 0.02770 2.03001 D86 -0.36678 -0.00008 0.00000 -0.05675 -0.05625 -0.42304 D87 -0.00422 -0.00008 0.00000 -0.06507 -0.06473 -0.06894 D88 -1.13767 -0.00009 0.00000 -0.04639 -0.04589 -1.18356 D89 1.64702 -0.00007 0.00000 -0.04585 -0.04557 1.60145 D90 -2.32229 -0.00003 0.00000 -0.01501 -0.01473 -2.33702 D91 -1.95972 -0.00003 0.00000 -0.02333 -0.02320 -1.98292 D92 -3.09318 -0.00004 0.00000 -0.00465 -0.00436 -3.09754 D93 -0.30848 -0.00002 0.00000 -0.00411 -0.00405 -0.31253 D94 1.41670 -0.00006 0.00000 -0.03730 -0.03720 1.37950 D95 1.77927 -0.00006 0.00000 -0.04563 -0.04567 1.73359 D96 0.64582 -0.00008 0.00000 -0.02695 -0.02683 0.61898 D97 -2.85268 -0.00005 0.00000 -0.02640 -0.02652 -2.87920 D98 0.45134 -0.00001 0.00000 -0.05082 -0.05106 0.40029 D99 2.35784 0.00003 0.00000 -0.02015 -0.02040 2.33744 D100 -1.36443 0.00001 0.00000 -0.03507 -0.03516 -1.39959 D101 0.10266 -0.00005 0.00000 -0.05895 -0.05911 0.04354 D102 2.00916 -0.00001 0.00000 -0.02828 -0.02846 1.98070 D103 -1.71311 -0.00003 0.00000 -0.04320 -0.04322 -1.75634 D104 1.20082 0.00000 0.00000 -0.03153 -0.03175 1.16906 D105 3.10732 0.00004 0.00000 -0.00086 -0.00110 3.10622 D106 -0.61495 0.00002 0.00000 -0.01577 -0.01586 -0.63081 D107 -1.58413 -0.00003 0.00000 -0.03225 -0.03227 -1.61640 D108 0.32237 0.00001 0.00000 -0.00158 -0.00162 0.32075 D109 2.88328 -0.00002 0.00000 -0.01649 -0.01638 2.86690 Item Value Threshold Converged? Maximum Force 0.000389 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.080813 0.001800 NO RMS Displacement 0.017048 0.001200 NO Predicted change in Energy=-1.210086D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012384 -2.241796 1.388794 2 1 0 -0.953520 -2.712260 1.334496 3 1 0 -0.023728 -1.215075 1.704799 4 6 0 1.118354 -3.011145 1.736331 5 6 0 2.385437 -2.444264 1.769213 6 1 0 1.042676 -4.081072 1.655167 7 1 0 3.229008 -3.067052 2.008938 8 1 0 2.498886 -1.424091 2.090046 9 6 0 2.731941 -2.091854 -0.195740 10 1 0 3.701631 -1.628797 -0.139898 11 1 0 2.760629 -3.122486 -0.499465 12 6 0 1.630679 -1.316946 -0.536988 13 6 0 0.357978 -1.872910 -0.566814 14 1 0 1.714443 -0.247888 -0.450297 15 1 0 -0.476833 -1.238296 -0.802679 16 1 0 0.240333 -2.886394 -0.904416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075759 0.000000 3 H 1.074857 1.800889 0.000000 4 C 1.391348 2.131541 2.128664 0.000000 5 C 2.411865 3.377786 2.705389 1.388501 0.000000 6 H 2.124945 2.441572 3.058368 1.075666 2.120177 7 H 3.378208 4.251387 3.755344 2.128919 1.075613 8 H 2.709813 3.761561 2.560407 2.133008 1.075434 9 C 3.151066 4.038459 3.460419 2.679861 2.026153 10 H 4.040199 5.001816 4.177604 3.479144 2.458060 11 H 3.448766 4.162524 4.031084 2.776373 2.397426 12 C 2.680087 3.482448 2.788019 2.881105 2.675644 13 C 2.019880 2.457543 2.395552 2.679221 3.145482 14 H 3.202332 4.046807 2.932768 3.573829 3.193826 15 H 2.459451 2.639568 2.548194 3.483416 4.032565 16 H 2.392965 2.543292 3.109829 2.785682 3.456189 6 7 8 9 10 6 H 0.000000 7 H 2.435864 0.000000 8 H 3.060917 1.799716 0.000000 9 C 3.199446 2.461441 2.392706 0.000000 10 H 4.038062 2.628583 2.541880 1.076029 0.000000 11 H 2.917650 2.552359 3.107832 1.074837 1.801632 12 C 3.576546 3.478401 2.768858 1.389140 2.131613 13 C 3.206553 4.037733 3.441487 2.412744 3.379625 14 H 4.424652 4.036017 2.907258 2.121394 2.439708 15 H 4.053553 4.998280 4.154189 3.375377 4.248687 16 H 2.936404 4.177613 4.025692 2.709544 3.761200 11 12 13 14 15 11 H 0.000000 12 C 2.130299 0.000000 13 C 2.709005 1.389156 0.000000 14 H 3.059451 1.075833 2.119970 0.000000 15 H 3.758095 2.125650 1.074839 2.430386 0.000000 16 H 2.563517 2.128670 1.074693 3.056296 1.800252 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.997368 1.192593 0.252232 2 1 0 -1.334587 2.104864 -0.207444 3 1 0 -0.853155 1.271084 1.314475 4 6 0 -1.413729 -0.023999 -0.279178 5 6 0 -0.958493 -1.218939 0.261944 6 1 0 -1.805985 -0.036911 -1.280690 7 1 0 -1.268708 -2.145961 -0.186765 8 1 0 -0.792248 -1.288586 1.322166 9 6 0 0.998667 -1.190913 -0.261541 10 1 0 1.332141 -2.107860 0.192159 11 1 0 0.840482 -1.264583 -1.322118 12 6 0 1.412705 0.020515 0.277650 13 6 0 0.958254 1.221474 -0.252373 14 1 0 1.801267 0.024472 1.280855 15 1 0 1.271716 2.140365 0.208778 16 1 0 0.808866 1.298726 -1.313825 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5888258 4.0264387 2.4691449 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6556736860 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.619297188 A.U. after 12 cycles Convg = 0.5162D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000696568 0.000087375 -0.000838277 2 1 -0.000166252 -0.000154006 0.000013374 3 1 0.000179184 -0.000321316 -0.000338267 4 6 0.000129802 0.001893086 -0.000090424 5 6 0.000362445 -0.000112540 0.000978001 6 1 -0.000189205 0.000003913 -0.000055377 7 1 0.000295735 -0.000358492 -0.000209406 8 1 -0.001024606 -0.000954332 -0.000082086 9 6 -0.000453804 0.000513857 -0.000527632 10 1 -0.000128431 0.000162510 -0.000198703 11 1 -0.000361015 0.000560799 0.000080845 12 6 0.002011589 -0.000742710 0.000506406 13 6 -0.000800578 -0.001097076 0.000663496 14 1 0.000240526 0.000002354 -0.000102912 15 1 -0.001057036 0.000285213 0.000056979 16 1 0.000265078 0.000231365 0.000143984 ------------------------------------------------------------------- Cartesian Forces: Max 0.002011589 RMS 0.000617598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000959514 RMS 0.000177200 Search for a saddle point. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03214 0.00152 0.00431 0.00620 0.00762 Eigenvalues --- 0.00805 0.00901 0.01017 0.01053 0.01130 Eigenvalues --- 0.01232 0.01304 0.01347 0.01461 0.01516 Eigenvalues --- 0.01702 0.01826 0.01992 0.02420 0.02530 Eigenvalues --- 0.03059 0.03400 0.03537 0.04465 0.05255 Eigenvalues --- 0.05821 0.06183 0.07550 0.16700 0.22445 Eigenvalues --- 0.22821 0.25682 0.25959 0.27403 0.28179 Eigenvalues --- 0.28632 0.30786 0.30838 0.31121 0.32640 Eigenvalues --- 0.39067 0.39102 Eigenvectors required to have negative eigenvalues: R5 R20 R6 R24 D92 1 0.29922 -0.29129 0.23535 -0.22960 -0.17016 D1 R22 R10 R30 R11 1 -0.15627 -0.13896 0.13746 -0.13391 0.13370 RFO step: Lambda0=1.801511207D-05 Lambda=-7.10011664D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00370144 RMS(Int)= 0.00002392 Iteration 2 RMS(Cart)= 0.00001221 RMS(Int)= 0.00001464 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001464 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03289 0.00030 0.00000 0.00040 0.00040 2.03328 R2 2.03119 -0.00021 0.00000 -0.00123 -0.00121 2.02998 R3 2.62927 -0.00028 0.00000 -0.00422 -0.00421 2.62506 R4 5.06463 0.00006 0.00000 -0.00652 -0.00652 5.05811 R5 3.81702 -0.00026 0.00000 -0.00113 -0.00113 3.81589 R6 4.64769 0.00014 0.00000 -0.00639 -0.00638 4.64131 R7 4.52205 -0.00015 0.00000 -0.00321 -0.00322 4.51883 R8 4.64408 -0.00019 0.00000 -0.00544 -0.00544 4.63865 R9 5.26859 -0.00004 0.00000 -0.01827 -0.01829 5.25030 R10 4.52694 -0.00024 0.00000 -0.00763 -0.00763 4.51931 R11 2.62389 -0.00031 0.00000 0.00170 0.00172 2.62561 R12 2.03271 0.00001 0.00000 0.00036 0.00036 2.03307 R13 5.06420 -0.00010 0.00000 -0.00374 -0.00377 5.06044 R14 5.24658 -0.00016 0.00000 0.00458 0.00456 5.25115 R15 5.44450 -0.00028 0.00000 -0.00328 -0.00328 5.44122 R16 5.06299 -0.00018 0.00000 -0.00415 -0.00415 5.05884 R17 5.26418 -0.00007 0.00000 -0.01411 -0.01410 5.25007 R18 2.03261 0.00015 0.00000 0.00086 0.00085 2.03347 R19 2.03228 -0.00079 0.00000 -0.00238 -0.00236 2.02992 R20 3.82887 0.00027 0.00000 -0.01166 -0.01166 3.81721 R21 4.64506 0.00017 0.00000 0.00023 0.00024 4.64530 R22 4.53048 0.00004 0.00000 -0.00988 -0.00987 4.52060 R23 5.05623 -0.00014 0.00000 -0.00007 -0.00009 5.05614 R24 4.65145 0.00028 0.00000 -0.00981 -0.00980 4.64165 R25 4.52156 0.00004 0.00000 -0.00431 -0.00430 4.51726 R26 5.23238 -0.00034 0.00000 0.00941 0.00940 5.24178 R27 2.03340 -0.00011 0.00000 0.00028 0.00030 2.03370 R28 2.03115 -0.00043 0.00000 -0.00124 -0.00124 2.02991 R29 2.62509 -0.00070 0.00000 0.00011 0.00012 2.62522 R30 2.62512 0.00096 0.00000 0.00071 0.00072 2.62585 R31 2.03303 0.00001 0.00000 0.00011 0.00011 2.03314 R32 2.03115 0.00077 0.00000 0.00224 0.00225 2.03340 R33 2.03088 -0.00034 0.00000 -0.00084 -0.00082 2.03006 A1 1.98496 0.00001 0.00000 0.00158 0.00156 1.98652 A2 2.07659 0.00007 0.00000 0.00002 0.00003 2.07662 A3 2.28737 0.00014 0.00000 -0.00137 -0.00137 2.28600 A4 1.52565 -0.00021 0.00000 -0.00668 -0.00669 1.51896 A5 1.49006 0.00004 0.00000 0.00030 0.00032 1.49038 A6 2.07312 -0.00015 0.00000 0.00205 0.00204 2.07516 A7 1.43592 0.00001 0.00000 -0.00094 -0.00091 1.43501 A8 2.14391 0.00000 0.00000 -0.00263 -0.00265 2.14126 A9 2.22219 0.00029 0.00000 0.00163 0.00160 2.22379 A10 0.84871 0.00039 0.00000 0.00329 0.00329 0.85200 A11 0.85904 0.00007 0.00000 0.00052 0.00052 0.85956 A12 0.75970 0.00010 0.00000 0.00131 0.00131 0.76101 A13 2.10081 0.00022 0.00000 0.00221 0.00220 2.10301 A14 2.06602 -0.00014 0.00000 -0.00319 -0.00319 2.06283 A15 1.67986 0.00002 0.00000 -0.00085 -0.00085 1.67901 A16 1.86630 -0.00012 0.00000 -0.00051 -0.00053 1.86577 A17 2.06244 -0.00008 0.00000 0.00037 0.00038 2.06282 A18 1.67689 0.00027 0.00000 0.00152 0.00150 1.67839 A19 1.86690 0.00014 0.00000 -0.00141 -0.00145 1.86545 A20 1.90622 -0.00001 0.00000 0.00454 0.00455 1.91077 A21 1.51173 0.00007 0.00000 0.00489 0.00490 1.51663 A22 2.13871 -0.00006 0.00000 0.00048 0.00048 2.13919 A23 1.91531 -0.00015 0.00000 -0.00380 -0.00380 1.91151 A24 1.52162 -0.00009 0.00000 -0.00440 -0.00438 1.51724 A25 0.93401 0.00009 0.00000 0.00095 0.00095 0.93496 A26 1.03674 0.00001 0.00000 0.00097 0.00097 1.03771 A27 0.77129 -0.00020 0.00000 -0.00104 -0.00104 0.77024 A28 1.03870 -0.00005 0.00000 -0.00074 -0.00075 1.03795 A29 0.95800 -0.00008 0.00000 -0.00088 -0.00088 0.95712 A30 0.76947 0.00008 0.00000 0.00079 0.00080 0.77027 A31 2.07667 0.00015 0.00000 0.00125 0.00125 2.07793 A32 2.08360 -0.00048 0.00000 -0.00958 -0.00960 2.07400 A33 2.22143 -0.00011 0.00000 0.00199 0.00193 2.22336 A34 1.98235 0.00031 0.00000 0.00442 0.00440 1.98675 A35 1.51601 -0.00001 0.00000 0.00346 0.00347 1.51948 A36 1.49509 0.00010 0.00000 -0.00251 -0.00249 1.49260 A37 2.28800 -0.00017 0.00000 -0.00060 -0.00061 2.28739 A38 1.43085 0.00028 0.00000 0.00332 0.00335 1.43420 A39 2.13431 0.00006 0.00000 0.00503 0.00504 2.13935 A40 0.75989 -0.00009 0.00000 0.00082 0.00080 0.76069 A41 0.85242 -0.00017 0.00000 -0.00100 -0.00100 0.85142 A42 0.86018 -0.00025 0.00000 -0.00045 -0.00045 0.85973 A43 0.84989 -0.00001 0.00000 0.00198 0.00199 0.85188 A44 0.86103 -0.00033 0.00000 -0.00191 -0.00191 0.85912 A45 2.28210 -0.00006 0.00000 0.00671 0.00669 2.28879 A46 0.75915 -0.00007 0.00000 0.00213 0.00213 0.76127 A47 1.51279 -0.00001 0.00000 0.00839 0.00840 1.52119 A48 1.43822 0.00007 0.00000 -0.00214 -0.00213 1.43609 A49 2.21571 0.00006 0.00000 0.00615 0.00613 2.22184 A50 1.48880 0.00024 0.00000 0.00513 0.00516 1.49397 A51 2.14142 -0.00015 0.00000 0.00036 0.00037 2.14179 A52 1.98586 0.00015 0.00000 0.00090 0.00084 1.98670 A53 2.07958 -0.00002 0.00000 -0.00405 -0.00407 2.07551 A54 2.07903 -0.00016 0.00000 -0.00352 -0.00353 2.07550 A55 0.93428 -0.00004 0.00000 0.00082 0.00082 0.93510 A56 1.04053 -0.00023 0.00000 -0.00253 -0.00252 1.03800 A57 1.68069 0.00005 0.00000 -0.00076 -0.00078 1.67991 A58 1.90924 0.00002 0.00000 0.00138 0.00138 1.91062 A59 0.76917 -0.00009 0.00000 0.00103 0.00103 0.77020 A60 1.03530 -0.00007 0.00000 0.00270 0.00270 1.03800 A61 0.95769 -0.00020 0.00000 -0.00065 -0.00063 0.95706 A62 1.86845 0.00003 0.00000 -0.00128 -0.00130 1.86716 A63 1.51587 0.00006 0.00000 0.00047 0.00047 1.51633 A64 0.77328 -0.00025 0.00000 -0.00268 -0.00268 0.77060 A65 2.13483 -0.00007 0.00000 0.00304 0.00303 2.13786 A66 1.67933 -0.00005 0.00000 0.00011 0.00010 1.67943 A67 1.90419 -0.00005 0.00000 0.00535 0.00534 1.90954 A68 1.86728 -0.00027 0.00000 -0.00109 -0.00111 1.86617 A69 1.50834 0.00009 0.00000 0.00645 0.00645 1.51479 A70 2.10404 0.00005 0.00000 0.00001 -0.00001 2.10402 A71 2.06326 -0.00008 0.00000 -0.00135 -0.00133 2.06193 A72 2.06095 0.00002 0.00000 0.00196 0.00196 2.06291 A73 0.75994 0.00006 0.00000 0.00137 0.00137 0.76131 A74 0.85169 0.00005 0.00000 0.00009 0.00009 0.85179 A75 2.22560 -0.00009 0.00000 -0.00208 -0.00210 2.22351 A76 1.52772 -0.00014 0.00000 -0.00751 -0.00751 1.52022 A77 1.43289 0.00017 0.00000 0.00154 0.00154 1.43443 A78 0.85890 -0.00010 0.00000 0.00048 0.00049 0.85938 A79 1.49291 0.00002 0.00000 -0.00097 -0.00094 1.49198 A80 2.14053 0.00014 0.00000 0.00036 0.00033 2.14086 A81 2.29149 -0.00011 0.00000 -0.00420 -0.00422 2.28726 A82 2.07144 0.00025 0.00000 0.00573 0.00574 2.07717 A83 2.07654 -0.00027 0.00000 -0.00183 -0.00183 2.07471 A84 1.98542 0.00007 0.00000 0.00067 0.00065 1.98606 D1 3.10186 0.00012 0.00000 -0.00308 -0.00310 3.09876 D2 0.31330 0.00013 0.00000 -0.00123 -0.00123 0.31206 D3 2.33468 0.00008 0.00000 0.00244 0.00244 2.33712 D4 1.97851 0.00009 0.00000 0.00317 0.00316 1.98167 D5 -0.63304 0.00003 0.00000 0.00402 0.00402 -0.62903 D6 2.86158 0.00003 0.00000 0.00588 0.00588 2.86746 D7 -1.40023 -0.00002 0.00000 0.00955 0.00956 -1.39067 D8 -1.75639 0.00000 0.00000 0.01027 0.01027 -1.74612 D9 1.16561 0.00012 0.00000 0.00573 0.00573 1.17134 D10 -1.62296 0.00013 0.00000 0.00758 0.00760 -1.61536 D11 0.39842 0.00007 0.00000 0.01126 0.01127 0.40970 D12 0.04226 0.00009 0.00000 0.01198 0.01199 0.05425 D13 -2.54880 0.00001 0.00000 0.00059 0.00058 -2.54823 D14 -3.00789 0.00007 0.00000 0.00048 0.00048 -3.00741 D15 -2.14676 0.00005 0.00000 -0.00680 -0.00679 -2.15355 D16 1.99149 0.00010 0.00000 -0.00541 -0.00541 1.98607 D17 -3.10940 -0.00003 0.00000 0.00860 0.00860 -3.10079 D18 2.71470 0.00004 0.00000 0.00849 0.00851 2.72321 D19 -2.70736 0.00001 0.00000 0.00121 0.00123 -2.70612 D20 1.43089 0.00006 0.00000 0.00260 0.00261 1.43350 D21 -2.08103 -0.00010 0.00000 0.00863 0.00862 -2.07240 D22 -2.54011 -0.00004 0.00000 0.00852 0.00853 -2.53159 D23 -1.67898 -0.00007 0.00000 0.00124 0.00125 -1.67773 D24 2.45926 -0.00002 0.00000 0.00263 0.00263 2.46190 D25 0.90623 0.00003 0.00000 -0.00192 -0.00192 0.90431 D26 -3.10642 0.00015 0.00000 0.00474 0.00476 -3.10166 D27 0.61470 0.00009 0.00000 0.01064 0.01063 0.62534 D28 -1.18551 0.00020 0.00000 0.01302 0.01304 -1.17248 D29 -0.31715 0.00013 0.00000 0.00219 0.00219 -0.31496 D30 -2.87921 0.00007 0.00000 0.00808 0.00806 -2.87115 D31 1.60376 0.00018 0.00000 0.01047 0.01046 1.61422 D32 -2.34612 0.00017 0.00000 0.00561 0.00562 -2.34050 D33 1.37500 0.00011 0.00000 0.01150 0.01149 1.38649 D34 -0.42522 0.00022 0.00000 0.01389 0.01390 -0.41132 D35 -1.99321 0.00019 0.00000 0.00810 0.00809 -1.98511 D36 1.72792 0.00013 0.00000 0.01399 0.01397 1.74188 D37 -0.07230 0.00024 0.00000 0.01638 0.01637 -0.05593 D38 2.70020 0.00022 0.00000 0.00533 0.00534 2.70554 D39 1.67418 0.00015 0.00000 0.00230 0.00233 1.67650 D40 2.16293 0.00009 0.00000 -0.00847 -0.00848 2.15446 D41 -1.43645 0.00006 0.00000 0.00298 0.00298 -1.43347 D42 -2.46247 -0.00001 0.00000 -0.00005 -0.00004 -2.46251 D43 -1.97371 -0.00007 0.00000 -0.01083 -0.01084 -1.98455 D44 3.08778 0.00023 0.00000 0.01070 0.01069 3.09847 D45 2.06175 0.00016 0.00000 0.00766 0.00767 2.06943 D46 2.55051 0.00010 0.00000 -0.00311 -0.00313 2.54738 D47 -2.73735 0.00016 0.00000 0.01130 0.01130 -2.72605 D48 2.51982 0.00010 0.00000 0.00827 0.00828 2.52810 D49 3.00858 0.00004 0.00000 -0.00250 -0.00252 3.00606 D50 2.42391 -0.00005 0.00000 -0.00484 -0.00485 2.41906 D51 -2.41488 -0.00007 0.00000 -0.00443 -0.00442 -2.41930 D52 -3.13179 0.00007 0.00000 -0.00835 -0.00835 -3.14014 D53 3.13637 -0.00016 0.00000 0.00450 0.00448 3.14085 D54 -1.70242 -0.00018 0.00000 0.00491 0.00492 -1.69751 D55 -2.41933 -0.00004 0.00000 0.00099 0.00098 -2.41835 D56 1.68990 -0.00014 0.00000 0.00576 0.00575 1.69565 D57 3.13429 -0.00016 0.00000 0.00617 0.00619 3.14048 D58 2.41738 -0.00001 0.00000 0.00225 0.00225 2.41964 D59 -2.70463 -0.00013 0.00000 -0.00267 -0.00267 -2.70730 D60 -1.67728 -0.00002 0.00000 -0.00102 -0.00102 -1.67830 D61 -2.14057 -0.00012 0.00000 -0.01450 -0.01448 -2.15505 D62 1.43423 -0.00012 0.00000 -0.00248 -0.00248 1.43175 D63 2.46158 -0.00002 0.00000 -0.00083 -0.00083 2.46075 D64 1.99829 -0.00011 0.00000 -0.01431 -0.01429 1.98400 D65 -3.10774 0.00000 0.00000 0.00611 0.00611 -3.10163 D66 -2.08039 0.00010 0.00000 0.00777 0.00776 -2.07263 D67 -2.54368 0.00001 0.00000 -0.00571 -0.00570 -2.54938 D68 2.71702 0.00005 0.00000 0.00613 0.00613 2.72315 D69 -2.53881 0.00016 0.00000 0.00778 0.00778 -2.53104 D70 -3.00210 0.00006 0.00000 -0.00570 -0.00568 -3.00779 D71 -0.90997 0.00015 0.00000 0.00625 0.00624 -0.90373 D72 -2.03563 0.00000 0.00000 0.00637 0.00637 -2.02926 D73 2.55366 0.00003 0.00000 -0.00250 -0.00249 2.55117 D74 3.01217 0.00000 0.00000 -0.00246 -0.00245 3.00971 D75 2.16651 0.00011 0.00000 -0.00838 -0.00837 2.15814 D76 -1.97678 0.00009 0.00000 -0.00426 -0.00424 -1.98102 D77 3.09128 0.00004 0.00000 0.00814 0.00812 3.09940 D78 -2.73340 0.00001 0.00000 0.00818 0.00815 -2.72525 D79 2.70413 0.00011 0.00000 0.00226 0.00224 2.70637 D80 -1.43916 0.00009 0.00000 0.00638 0.00637 -1.43279 D81 2.06499 -0.00004 0.00000 0.00629 0.00628 2.07127 D82 2.52349 -0.00007 0.00000 0.00633 0.00632 2.52981 D83 1.67783 0.00003 0.00000 0.00040 0.00040 1.67824 D84 -2.46545 0.00001 0.00000 0.00453 0.00453 -2.46092 D85 2.03001 0.00035 0.00000 -0.00012 -0.00011 2.02989 D86 -0.42304 0.00001 0.00000 0.01045 0.01049 -0.41255 D87 -0.06894 -0.00003 0.00000 0.01176 0.01179 -0.05715 D88 -1.18356 0.00004 0.00000 0.00876 0.00881 -1.17475 D89 1.60145 0.00004 0.00000 0.01110 0.01112 1.61257 D90 -2.33702 0.00000 0.00000 -0.00355 -0.00353 -2.34055 D91 -1.98292 -0.00003 0.00000 -0.00224 -0.00223 -1.98515 D92 -3.09754 0.00004 0.00000 -0.00524 -0.00521 -3.10275 D93 -0.31253 0.00003 0.00000 -0.00290 -0.00289 -0.31542 D94 1.37950 0.00002 0.00000 0.00876 0.00876 1.38825 D95 1.73359 -0.00002 0.00000 0.01006 0.01005 1.74365 D96 0.61898 0.00005 0.00000 0.00707 0.00707 0.62605 D97 -2.87920 0.00005 0.00000 0.00940 0.00939 -2.86981 D98 0.40029 -0.00012 0.00000 0.00891 0.00891 0.40920 D99 2.33744 -0.00016 0.00000 0.00145 0.00143 2.33887 D100 -1.39959 -0.00005 0.00000 0.00989 0.00989 -1.38970 D101 0.04354 -0.00007 0.00000 0.00945 0.00945 0.05299 D102 1.98070 -0.00011 0.00000 0.00199 0.00197 1.98267 D103 -1.75634 0.00000 0.00000 0.01043 0.01043 -1.74591 D104 1.16906 -0.00006 0.00000 0.00338 0.00338 1.17244 D105 3.10622 -0.00010 0.00000 -0.00408 -0.00410 3.10212 D106 -0.63081 0.00001 0.00000 0.00436 0.00436 -0.62646 D107 -1.61640 -0.00004 0.00000 0.00171 0.00171 -1.61469 D108 0.32075 -0.00008 0.00000 -0.00575 -0.00576 0.31499 D109 2.86690 0.00003 0.00000 0.00269 0.00269 2.86960 Item Value Threshold Converged? Maximum Force 0.000960 0.000450 NO RMS Force 0.000177 0.000300 YES Maximum Displacement 0.017015 0.001800 NO RMS Displacement 0.003701 0.001200 NO Predicted change in Energy=-2.674018D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014556 -2.238089 1.389252 2 1 0 -0.952737 -2.706148 1.334732 3 1 0 -0.017858 -1.209856 1.698493 4 6 0 1.116731 -3.009050 1.736371 5 6 0 2.387745 -2.448639 1.766816 6 1 0 1.034706 -4.078689 1.655089 7 1 0 3.229858 -3.075659 2.002629 8 1 0 2.497900 -1.432055 2.095904 9 6 0 2.732174 -2.088338 -0.190701 10 1 0 3.699746 -1.619953 -0.139648 11 1 0 2.763595 -3.116777 -0.499227 12 6 0 1.629742 -1.316797 -0.536045 13 6 0 0.358104 -1.876054 -0.567379 14 1 0 1.712833 -0.247327 -0.453142 15 1 0 -0.482902 -1.247300 -0.802364 16 1 0 0.246107 -2.891596 -0.899292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075968 0.000000 3 H 1.074218 1.801447 0.000000 4 C 1.389122 2.129733 2.127399 0.000000 5 C 2.412241 3.378139 2.706690 1.389411 0.000000 6 H 2.121128 2.436479 3.056138 1.075855 2.121381 7 H 3.378745 4.251673 3.757842 2.130877 1.076065 8 H 2.704818 3.756273 2.556627 2.126923 1.074186 9 C 3.147082 4.035741 3.450139 2.677867 2.019981 10 H 4.037357 4.999921 4.167435 3.481523 2.458185 11 H 3.449008 4.164510 4.025270 2.778788 2.392201 12 C 2.676635 3.478405 2.778342 2.879370 2.675594 13 C 2.019282 2.454666 2.391515 2.677024 3.145753 14 H 3.200265 4.043211 2.924258 3.574412 3.198359 15 H 2.456076 2.629859 2.544004 3.479621 4.035408 16 H 2.391259 2.542141 3.105868 2.778219 3.448326 6 7 8 9 10 6 H 0.000000 7 H 2.438349 0.000000 8 H 3.056129 1.801637 0.000000 9 C 3.201537 2.456255 2.390430 0.000000 10 H 4.045849 2.632341 2.545080 1.076190 0.000000 11 H 2.924963 2.545265 3.105413 1.074181 1.801710 12 C 3.575358 3.478337 2.773831 1.389206 2.129307 13 C 3.201368 4.036206 3.445133 2.413123 3.378626 14 H 4.425362 4.041242 2.918484 2.120673 2.435201 15 H 4.044623 4.999547 4.161643 3.379082 4.251189 16 H 2.925054 4.166268 4.021446 2.707001 3.757892 11 12 13 14 15 11 H 0.000000 12 C 2.127653 0.000000 13 C 2.707476 1.389538 0.000000 14 H 3.056137 1.075892 2.121578 0.000000 15 H 3.758534 2.130498 1.076030 2.437858 0.000000 16 H 2.559004 2.127530 1.074260 3.056549 1.801266 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.987626 1.197477 0.256190 2 1 0 -1.318180 2.113626 -0.201098 3 1 0 -0.834957 1.272483 1.316855 4 6 0 -1.413271 -0.012634 -0.276836 5 6 0 -0.965382 -1.214661 0.257008 6 1 0 -1.807147 -0.016549 -1.277990 7 1 0 -1.280501 -2.137878 -0.197180 8 1 0 -0.808440 -1.284007 1.317402 9 6 0 0.987955 -1.197837 -0.257303 10 1 0 1.321775 -2.113658 0.198789 11 1 0 0.834378 -1.272003 -1.317858 12 6 0 1.412222 0.012289 0.277008 13 6 0 0.965489 1.215181 -0.256185 14 1 0 1.804788 0.014874 1.278721 15 1 0 1.280813 2.137333 0.199937 16 1 0 0.811147 1.286895 -1.316877 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5903748 4.0347168 2.4714580 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7629693251 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.619320259 A.U. after 11 cycles Convg = 0.3525D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000259533 0.000136005 -0.000114346 2 1 -0.000058522 0.000021047 0.000169082 3 1 0.000026889 0.000031446 -0.000033948 4 6 0.000451575 -0.000193461 -0.000137710 5 6 -0.000037653 0.000071744 0.000139657 6 1 0.000018906 0.000003469 -0.000076101 7 1 -0.000107649 0.000006221 0.000065400 8 1 0.000074731 0.000008088 0.000104093 9 6 -0.000012241 0.000114325 -0.000173406 10 1 -0.000069836 -0.000159297 0.000111041 11 1 -0.000037269 -0.000040192 0.000005374 12 6 -0.000185112 0.000028028 -0.000074457 13 6 0.000175474 -0.000035266 0.000012534 14 1 -0.000076609 -0.000011657 0.000014571 15 1 0.000057103 0.000028904 -0.000018256 16 1 0.000039746 -0.000009405 0.000006471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000451575 RMS 0.000114858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000179528 RMS 0.000027962 Search for a saddle point. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03234 0.00132 0.00497 0.00620 0.00793 Eigenvalues --- 0.00821 0.00934 0.01008 0.01072 0.01131 Eigenvalues --- 0.01230 0.01345 0.01395 0.01474 0.01509 Eigenvalues --- 0.01692 0.01911 0.01993 0.02447 0.02503 Eigenvalues --- 0.03062 0.03400 0.03538 0.04468 0.05269 Eigenvalues --- 0.05823 0.06199 0.07577 0.16724 0.22441 Eigenvalues --- 0.22882 0.25676 0.25981 0.27390 0.28230 Eigenvalues --- 0.28640 0.30823 0.30827 0.31134 0.32661 Eigenvalues --- 0.39068 0.39102 Eigenvectors required to have negative eigenvalues: R5 R20 R6 R24 D92 1 0.31061 -0.28315 0.24633 -0.21547 -0.17108 R8 R10 R7 D93 D1 1 0.15400 0.14841 0.13697 -0.13605 -0.13449 RFO step: Lambda0=1.819764366D-07 Lambda=-4.60854745D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00088856 RMS(Int)= 0.00000127 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03328 0.00000 0.00000 0.00005 0.00005 2.03334 R2 2.02998 0.00000 0.00000 0.00003 0.00003 2.03001 R3 2.62506 0.00018 0.00000 0.00024 0.00024 2.62531 R4 5.05811 -0.00002 0.00000 0.00051 0.00051 5.05862 R5 3.81589 -0.00001 0.00000 0.00242 0.00242 3.81831 R6 4.64131 -0.00003 0.00000 0.00215 0.00215 4.64346 R7 4.51883 0.00000 0.00000 0.00198 0.00198 4.52080 R8 4.63865 0.00007 0.00000 0.00485 0.00485 4.64349 R9 5.25030 -0.00001 0.00000 -0.00249 -0.00249 5.24781 R10 4.51931 0.00001 0.00000 0.00155 0.00155 4.52086 R11 2.62561 -0.00009 0.00000 -0.00030 -0.00030 2.62531 R12 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R13 5.06044 -0.00008 0.00000 -0.00193 -0.00193 5.05850 R14 5.25115 -0.00008 0.00000 -0.00370 -0.00370 5.24745 R15 5.44122 -0.00001 0.00000 -0.00055 -0.00055 5.44067 R16 5.05884 0.00002 0.00000 -0.00035 -0.00036 5.05849 R17 5.25007 0.00000 0.00000 -0.00249 -0.00249 5.24758 R18 2.03347 -0.00007 0.00000 -0.00016 -0.00016 2.03331 R19 2.02992 0.00002 0.00000 0.00009 0.00009 2.03001 R20 3.81721 0.00003 0.00000 0.00120 0.00120 3.81841 R21 4.64530 -0.00006 0.00000 -0.00175 -0.00175 4.64355 R22 4.52060 0.00003 0.00000 0.00029 0.00029 4.52089 R23 5.05614 0.00005 0.00000 0.00233 0.00233 5.05847 R24 4.64165 0.00003 0.00000 0.00191 0.00191 4.64356 R25 4.51726 0.00004 0.00000 0.00355 0.00355 4.52081 R26 5.24178 0.00008 0.00000 0.00549 0.00549 5.24727 R27 2.03370 -0.00007 0.00000 -0.00036 -0.00036 2.03334 R28 2.02991 0.00002 0.00000 0.00010 0.00010 2.03001 R29 2.62522 0.00000 0.00000 0.00008 0.00008 2.62530 R30 2.62585 -0.00013 0.00000 -0.00048 -0.00048 2.62536 R31 2.03314 -0.00002 0.00000 -0.00008 -0.00008 2.03306 R32 2.03340 0.00001 0.00000 -0.00007 -0.00007 2.03334 R33 2.03006 0.00000 0.00000 -0.00004 -0.00004 2.03002 A1 1.98652 0.00001 0.00000 0.00006 0.00006 1.98658 A2 2.07662 0.00000 0.00000 0.00044 0.00044 2.07706 A3 2.28600 0.00002 0.00000 0.00158 0.00157 2.28758 A4 1.51896 0.00005 0.00000 0.00085 0.00085 1.51981 A5 1.49038 0.00004 0.00000 0.00255 0.00255 1.49294 A6 2.07516 -0.00001 0.00000 -0.00041 -0.00041 2.07475 A7 1.43501 0.00001 0.00000 0.00065 0.00065 1.43566 A8 2.14126 0.00001 0.00000 -0.00038 -0.00038 2.14088 A9 2.22379 -0.00004 0.00000 -0.00155 -0.00155 2.22224 A10 0.85200 -0.00003 0.00000 -0.00033 -0.00033 0.85167 A11 0.85956 -0.00002 0.00000 -0.00031 -0.00031 0.85925 A12 0.76101 0.00001 0.00000 -0.00026 -0.00026 0.76075 A13 2.10301 -0.00001 0.00000 0.00012 0.00012 2.10313 A14 2.06283 0.00000 0.00000 -0.00002 -0.00002 2.06281 A15 1.67901 -0.00001 0.00000 0.00047 0.00047 1.67948 A16 1.86577 0.00000 0.00000 0.00068 0.00068 1.86645 A17 2.06282 0.00001 0.00000 0.00006 0.00006 2.06288 A18 1.67839 0.00000 0.00000 0.00104 0.00104 1.67943 A19 1.86545 0.00001 0.00000 0.00098 0.00098 1.86643 A20 1.91077 -0.00001 0.00000 -0.00120 -0.00120 1.90957 A21 1.51663 -0.00002 0.00000 -0.00148 -0.00148 1.51515 A22 2.13919 -0.00001 0.00000 -0.00156 -0.00156 2.13763 A23 1.91151 0.00000 0.00000 -0.00189 -0.00189 1.90962 A24 1.51724 0.00000 0.00000 -0.00203 -0.00203 1.51521 A25 0.93496 -0.00002 0.00000 -0.00010 -0.00010 0.93486 A26 1.03771 -0.00002 0.00000 -0.00014 -0.00014 1.03757 A27 0.77024 0.00001 0.00000 0.00016 0.00016 0.77040 A28 1.03795 -0.00001 0.00000 -0.00035 -0.00035 1.03760 A29 0.95712 -0.00001 0.00000 -0.00063 -0.00063 0.95649 A30 0.77027 -0.00002 0.00000 0.00012 0.00012 0.77039 A31 2.07793 -0.00003 0.00000 -0.00075 -0.00075 2.07718 A32 2.07400 0.00005 0.00000 0.00072 0.00072 2.07473 A33 2.22336 -0.00003 0.00000 -0.00116 -0.00116 2.22220 A34 1.98675 -0.00002 0.00000 -0.00021 -0.00021 1.98654 A35 1.51948 0.00003 0.00000 0.00024 0.00024 1.51972 A36 1.49260 0.00001 0.00000 0.00044 0.00044 1.49304 A37 2.28739 0.00002 0.00000 0.00021 0.00021 2.28759 A38 1.43420 0.00000 0.00000 0.00145 0.00145 1.43565 A39 2.13935 0.00000 0.00000 0.00145 0.00145 2.14080 A40 0.76069 -0.00001 0.00000 0.00006 0.00006 0.76075 A41 0.85142 -0.00001 0.00000 0.00023 0.00023 0.85165 A42 0.85973 0.00000 0.00000 -0.00046 -0.00046 0.85927 A43 0.85188 -0.00003 0.00000 -0.00021 -0.00021 0.85167 A44 0.85912 0.00000 0.00000 0.00014 0.00014 0.85926 A45 2.28879 -0.00004 0.00000 -0.00122 -0.00122 2.28757 A46 0.76127 -0.00002 0.00000 -0.00053 -0.00053 0.76074 A47 1.52119 -0.00002 0.00000 -0.00148 -0.00148 1.51971 A48 1.43609 0.00000 0.00000 -0.00037 -0.00037 1.43572 A49 2.22184 -0.00001 0.00000 0.00034 0.00034 2.22218 A50 1.49397 -0.00003 0.00000 -0.00097 -0.00097 1.49300 A51 2.14179 -0.00001 0.00000 -0.00093 -0.00093 2.14086 A52 1.98670 -0.00002 0.00000 -0.00013 -0.00013 1.98657 A53 2.07551 0.00002 0.00000 0.00158 0.00158 2.07709 A54 2.07550 0.00001 0.00000 -0.00071 -0.00071 2.07478 A55 0.93510 0.00001 0.00000 -0.00026 -0.00026 0.93484 A56 1.03800 0.00001 0.00000 -0.00045 -0.00045 1.03755 A57 1.67991 0.00001 0.00000 -0.00048 -0.00048 1.67943 A58 1.91062 -0.00002 0.00000 -0.00096 -0.00096 1.90966 A59 0.77020 0.00003 0.00000 0.00017 0.00017 0.77037 A60 1.03800 0.00001 0.00000 -0.00047 -0.00047 1.03753 A61 0.95706 0.00001 0.00000 -0.00062 -0.00062 0.95643 A62 1.86716 0.00001 0.00000 -0.00075 -0.00075 1.86641 A63 1.51633 -0.00002 0.00000 -0.00107 -0.00107 1.51527 A64 0.77060 -0.00001 0.00000 -0.00019 -0.00019 0.77040 A65 2.13786 0.00001 0.00000 -0.00018 -0.00018 2.13767 A66 1.67943 0.00000 0.00000 0.00000 0.00000 1.67943 A67 1.90954 0.00001 0.00000 0.00003 0.00003 1.90957 A68 1.86617 0.00001 0.00000 0.00019 0.00019 1.86636 A69 1.51479 0.00001 0.00000 0.00036 0.00036 1.51514 A70 2.10402 0.00000 0.00000 -0.00087 -0.00087 2.10316 A71 2.06193 0.00001 0.00000 0.00089 0.00088 2.06281 A72 2.06291 -0.00001 0.00000 -0.00007 -0.00007 2.06284 A73 0.76131 -0.00001 0.00000 -0.00055 -0.00055 0.76076 A74 0.85179 0.00003 0.00000 -0.00014 -0.00014 0.85165 A75 2.22351 0.00002 0.00000 -0.00122 -0.00122 2.22228 A76 1.52022 -0.00001 0.00000 -0.00043 -0.00043 1.51979 A77 1.43443 0.00001 0.00000 0.00118 0.00118 1.43561 A78 0.85938 0.00003 0.00000 -0.00012 -0.00012 0.85926 A79 1.49198 -0.00001 0.00000 0.00097 0.00097 1.49295 A80 2.14086 0.00000 0.00000 -0.00003 -0.00003 2.14083 A81 2.28726 0.00003 0.00000 0.00031 0.00030 2.28757 A82 2.07717 -0.00002 0.00000 -0.00002 -0.00002 2.07715 A83 2.07471 0.00000 0.00000 -0.00002 -0.00001 2.07469 A84 1.98606 0.00001 0.00000 0.00047 0.00047 1.98653 D1 3.09876 0.00005 0.00000 0.00393 0.00393 3.10269 D2 0.31206 0.00003 0.00000 0.00342 0.00342 0.31548 D3 2.33712 0.00001 0.00000 0.00228 0.00228 2.33940 D4 1.98167 0.00001 0.00000 0.00204 0.00204 1.98371 D5 -0.62903 0.00005 0.00000 0.00411 0.00411 -0.62492 D6 2.86746 0.00003 0.00000 0.00360 0.00360 2.87105 D7 -1.39067 0.00001 0.00000 0.00246 0.00246 -1.38821 D8 -1.74612 0.00000 0.00000 0.00222 0.00222 -1.74390 D9 1.17134 0.00001 0.00000 0.00354 0.00353 1.17487 D10 -1.61536 0.00000 0.00000 0.00302 0.00302 -1.61234 D11 0.40970 -0.00002 0.00000 0.00188 0.00188 0.41158 D12 0.05425 -0.00003 0.00000 0.00164 0.00164 0.05589 D13 -2.54823 0.00001 0.00000 -0.00163 -0.00163 -2.54986 D14 -3.00741 0.00002 0.00000 -0.00137 -0.00137 -3.00878 D15 -2.15355 0.00000 0.00000 -0.00186 -0.00186 -2.15541 D16 1.98607 -0.00001 0.00000 -0.00227 -0.00227 1.98380 D17 -3.10079 0.00000 0.00000 0.00140 0.00140 -3.09940 D18 2.72321 0.00001 0.00000 0.00165 0.00166 2.72486 D19 -2.70612 -0.00001 0.00000 0.00117 0.00117 -2.70495 D20 1.43350 -0.00002 0.00000 0.00076 0.00076 1.43426 D21 -2.07240 0.00003 0.00000 0.00135 0.00135 -2.07106 D22 -2.53159 0.00004 0.00000 0.00160 0.00160 -2.52998 D23 -1.67773 0.00002 0.00000 0.00112 0.00112 -1.67661 D24 2.46190 0.00001 0.00000 0.00071 0.00071 2.46260 D25 0.90431 -0.00003 0.00000 -0.00142 -0.00142 0.90289 D26 -3.10166 -0.00002 0.00000 -0.00115 -0.00115 -3.10281 D27 0.62534 -0.00002 0.00000 -0.00065 -0.00065 0.62469 D28 -1.17248 -0.00004 0.00000 -0.00257 -0.00257 -1.17504 D29 -0.31496 -0.00001 0.00000 -0.00065 -0.00065 -0.31562 D30 -2.87115 0.00000 0.00000 -0.00015 -0.00015 -2.87130 D31 1.61422 -0.00003 0.00000 -0.00207 -0.00207 1.61216 D32 -2.34050 -0.00001 0.00000 0.00091 0.00091 -2.33959 D33 1.38649 -0.00001 0.00000 0.00141 0.00141 1.38791 D34 -0.41132 -0.00003 0.00000 -0.00050 -0.00050 -0.41182 D35 -1.98511 -0.00002 0.00000 0.00118 0.00118 -1.98393 D36 1.74188 -0.00001 0.00000 0.00169 0.00169 1.74357 D37 -0.05593 -0.00004 0.00000 -0.00023 -0.00023 -0.05616 D38 2.70554 -0.00001 0.00000 -0.00073 -0.00073 2.70481 D39 1.67650 0.00000 0.00000 -0.00001 -0.00001 1.67649 D40 2.15446 0.00003 0.00000 0.00114 0.00114 2.15559 D41 -1.43347 -0.00002 0.00000 -0.00095 -0.00095 -1.43442 D42 -2.46251 0.00000 0.00000 -0.00023 -0.00023 -2.46274 D43 -1.98455 0.00002 0.00000 0.00092 0.00092 -1.98363 D44 3.09847 -0.00002 0.00000 0.00064 0.00064 3.09910 D45 2.06943 -0.00001 0.00000 0.00136 0.00136 2.07079 D46 2.54738 0.00002 0.00000 0.00251 0.00251 2.54989 D47 -2.72605 -0.00002 0.00000 0.00087 0.00087 -2.72518 D48 2.52810 0.00000 0.00000 0.00159 0.00159 2.52969 D49 3.00606 0.00003 0.00000 0.00274 0.00274 3.00879 D50 2.41906 -0.00001 0.00000 0.00060 0.00060 2.41966 D51 -2.41930 -0.00002 0.00000 -0.00044 -0.00044 -2.41974 D52 -3.14014 -0.00001 0.00000 -0.00137 -0.00137 -3.14151 D53 3.14085 -0.00001 0.00000 0.00070 0.00070 3.14154 D54 -1.69751 -0.00001 0.00000 -0.00034 -0.00034 -1.69785 D55 -2.41835 -0.00001 0.00000 -0.00127 -0.00127 -2.41962 D56 1.69565 0.00000 0.00000 0.00201 0.00201 1.69766 D57 3.14048 0.00000 0.00000 0.00097 0.00097 3.14146 D58 2.41964 0.00001 0.00000 0.00005 0.00005 2.41968 D59 -2.70730 0.00005 0.00000 0.00237 0.00237 -2.70494 D60 -1.67830 0.00001 0.00000 0.00172 0.00172 -1.67659 D61 -2.15505 0.00003 0.00000 -0.00045 -0.00045 -2.15550 D62 1.43175 0.00003 0.00000 0.00247 0.00247 1.43422 D63 2.46075 0.00000 0.00000 0.00182 0.00182 2.46257 D64 1.98400 0.00002 0.00000 -0.00035 -0.00035 1.98365 D65 -3.10163 0.00002 0.00000 0.00223 0.00223 -3.09941 D66 -2.07263 -0.00002 0.00000 0.00158 0.00158 -2.07106 D67 -2.54938 0.00000 0.00000 -0.00059 -0.00059 -2.54997 D68 2.72315 0.00000 0.00000 0.00174 0.00174 2.72489 D69 -2.53104 -0.00003 0.00000 0.00109 0.00109 -2.52995 D70 -3.00779 -0.00001 0.00000 -0.00108 -0.00108 -3.00886 D71 -0.90373 -0.00001 0.00000 0.00086 0.00086 -0.90287 D72 -2.02926 0.00000 0.00000 -0.00024 -0.00024 -2.02951 D73 2.55117 -0.00001 0.00000 -0.00109 -0.00109 2.55008 D74 3.00971 -0.00001 0.00000 -0.00074 -0.00074 3.00897 D75 2.15814 -0.00002 0.00000 -0.00231 -0.00231 2.15583 D76 -1.98102 -0.00003 0.00000 -0.00238 -0.00238 -1.98339 D77 3.09940 0.00000 0.00000 -0.00019 -0.00019 3.09921 D78 -2.72525 0.00000 0.00000 0.00016 0.00016 -2.72508 D79 2.70637 -0.00001 0.00000 -0.00141 -0.00141 2.70496 D80 -1.43279 -0.00002 0.00000 -0.00148 -0.00148 -1.43427 D81 2.07127 0.00001 0.00000 -0.00039 -0.00039 2.07088 D82 2.52981 0.00001 0.00000 -0.00004 -0.00004 2.52977 D83 1.67824 0.00000 0.00000 -0.00161 -0.00161 1.67662 D84 -2.46092 -0.00001 0.00000 -0.00168 -0.00168 -2.46260 D85 2.02989 -0.00002 0.00000 -0.00033 -0.00033 2.02957 D86 -0.41255 0.00001 0.00000 0.00071 0.00071 -0.41184 D87 -0.05715 0.00002 0.00000 0.00097 0.00097 -0.05618 D88 -1.17475 0.00001 0.00000 -0.00024 -0.00024 -1.17499 D89 1.61257 0.00000 0.00000 -0.00041 -0.00041 1.61217 D90 -2.34055 0.00002 0.00000 0.00107 0.00107 -2.33948 D91 -1.98515 0.00003 0.00000 0.00133 0.00133 -1.98383 D92 -3.10275 0.00002 0.00000 0.00011 0.00011 -3.10264 D93 -0.31542 0.00002 0.00000 -0.00005 -0.00005 -0.31548 D94 1.38825 0.00001 0.00000 -0.00023 -0.00023 1.38802 D95 1.74365 0.00001 0.00000 0.00003 0.00003 1.74368 D96 0.62605 0.00000 0.00000 -0.00118 -0.00118 0.62487 D97 -2.86981 0.00000 0.00000 -0.00135 -0.00135 -2.87116 D98 0.40920 0.00003 0.00000 0.00228 0.00228 0.41147 D99 2.33887 0.00002 0.00000 0.00053 0.00053 2.33941 D100 -1.38970 0.00000 0.00000 0.00148 0.00148 -1.38822 D101 0.05299 0.00004 0.00000 0.00277 0.00277 0.05576 D102 1.98267 0.00003 0.00000 0.00102 0.00102 1.98369 D103 -1.74591 0.00001 0.00000 0.00197 0.00197 -1.74394 D104 1.17244 0.00003 0.00000 0.00229 0.00229 1.17473 D105 3.10212 0.00002 0.00000 0.00054 0.00054 3.10266 D106 -0.62646 0.00000 0.00000 0.00149 0.00149 -0.62497 D107 -1.61469 0.00003 0.00000 0.00227 0.00226 -1.61242 D108 0.31499 0.00002 0.00000 0.00052 0.00052 0.31551 D109 2.86960 0.00000 0.00000 0.00147 0.00147 2.87107 Item Value Threshold Converged? Maximum Force 0.000180 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.005611 0.001800 NO RMS Displacement 0.000889 0.001200 YES Predicted change in Energy=-2.213304D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014685 -2.237613 1.389724 2 1 0 -0.953237 -2.704684 1.337393 3 1 0 -0.015979 -1.209077 1.698191 4 6 0 1.117140 -3.009066 1.735373 5 6 0 2.387884 -2.448521 1.767392 6 1 0 1.035304 -4.078565 1.652120 7 1 0 3.229388 -3.076256 2.003097 8 1 0 2.498445 -1.432467 2.098138 9 6 0 2.731607 -2.087783 -0.190823 10 1 0 3.699582 -1.620812 -0.138511 11 1 0 2.762179 -3.116362 -0.499159 12 6 0 1.629206 -1.316256 -0.536475 13 6 0 0.358369 -1.876665 -0.568403 14 1 0 1.711127 -0.246761 -0.453255 15 1 0 -0.483082 -1.248790 -0.803984 16 1 0 0.247680 -2.892649 -0.899329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075996 0.000000 3 H 1.074233 1.801517 0.000000 4 C 1.389252 2.130140 2.127275 0.000000 5 C 2.412299 3.378402 2.705469 1.389253 0.000000 6 H 2.121230 2.437395 3.056350 1.075851 2.121274 7 H 3.378441 4.251539 3.756559 2.130207 1.075983 8 H 2.705397 3.756511 2.555815 2.127267 1.074236 9 C 3.146783 4.036594 3.448148 2.676844 2.020614 10 H 4.036634 5.000180 4.165141 3.479611 2.457259 11 H 3.448014 4.164939 4.022964 2.776832 2.392354 12 C 2.676905 3.479673 2.777022 2.879081 2.676829 13 C 2.020561 2.457231 2.392334 2.676835 3.146726 14 H 3.199684 4.043097 2.921929 3.573967 3.199534 15 H 2.457214 2.631761 2.545710 3.479600 4.036554 16 H 2.392305 2.545674 3.106612 2.776899 3.448060 6 7 8 9 10 6 H 0.000000 7 H 2.437584 0.000000 8 H 3.056394 1.801486 0.000000 9 C 3.199546 2.457265 2.392309 0.000000 10 H 4.042930 2.631708 2.545742 1.075999 0.000000 11 H 2.921631 2.545816 3.106607 1.074235 1.801517 12 C 3.573935 3.479599 2.776736 1.389251 2.130161 13 C 3.199581 4.036630 3.447851 2.412342 3.378457 14 H 4.424032 4.042874 2.921537 2.121229 2.437424 15 H 4.042965 5.000177 4.164799 3.378477 4.251580 16 H 2.921752 4.165138 4.022795 2.705492 3.756600 11 12 13 14 15 11 H 0.000000 12 C 2.127299 0.000000 13 C 2.705539 1.389282 0.000000 14 H 3.056375 1.075851 2.121273 0.000000 15 H 3.756656 2.130229 1.075996 2.437544 0.000000 16 H 2.555952 2.127274 1.074238 3.056367 1.801493 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977625 1.205772 0.256729 2 1 0 -1.301699 2.125209 -0.198658 3 1 0 -0.823488 1.277677 1.317412 4 6 0 -1.412486 -0.000578 -0.277719 5 6 0 -0.976626 -1.206527 0.256825 6 1 0 -1.804244 -0.000743 -1.279708 7 1 0 -1.299956 -2.126329 -0.198323 8 1 0 -0.822227 -1.278137 1.317493 9 6 0 0.977610 -1.205775 -0.256830 10 1 0 1.301669 -2.125270 0.198458 11 1 0 0.823322 -1.277613 -1.317498 12 6 0 1.412515 0.000530 0.277684 13 6 0 0.976615 1.206568 -0.256701 14 1 0 1.804317 0.000617 1.279655 15 1 0 1.299903 2.126310 0.198629 16 1 0 0.822382 1.278339 -1.317384 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907432 4.0334393 2.4715877 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7575318583 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.619322470 A.U. after 11 cycles Convg = 0.4791D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008941 0.000003656 -0.000026966 2 1 0.000000821 0.000007092 0.000000693 3 1 -0.000004121 0.000003422 0.000001831 4 6 0.000017680 -0.000003788 0.000006044 5 6 -0.000005340 0.000003024 -0.000008264 6 1 0.000005281 0.000000863 0.000002934 7 1 0.000000733 -0.000006755 -0.000001233 8 1 0.000001868 -0.000000434 0.000006955 9 6 0.000001258 0.000005869 0.000006112 10 1 -0.000004618 -0.000005374 -0.000001910 11 1 0.000002101 -0.000000466 -0.000002086 12 6 -0.000013293 0.000000780 0.000004341 13 6 0.000004165 -0.000007915 0.000016748 14 1 -0.000001537 -0.000000174 -0.000000413 15 1 0.000008033 0.000001269 -0.000002259 16 1 -0.000004090 -0.000001070 -0.000002526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026966 RMS 0.000006924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011822 RMS 0.000001666 Search for a saddle point. Step number 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03224 0.00189 0.00588 0.00628 0.00797 Eigenvalues --- 0.00807 0.00929 0.00958 0.01080 0.01118 Eigenvalues --- 0.01234 0.01331 0.01381 0.01496 0.01589 Eigenvalues --- 0.01659 0.01901 0.01991 0.02454 0.02467 Eigenvalues --- 0.03060 0.03400 0.03543 0.04464 0.05276 Eigenvalues --- 0.05833 0.06220 0.07654 0.16750 0.22450 Eigenvalues --- 0.22910 0.25679 0.25989 0.27397 0.28242 Eigenvalues --- 0.28659 0.30829 0.30858 0.31152 0.32664 Eigenvalues --- 0.39069 0.39102 Eigenvectors required to have negative eigenvalues: R20 R5 R6 R24 R8 1 -0.30097 0.29844 0.23733 -0.21923 0.16258 D92 R10 R22 D93 R30 1 -0.16025 0.14716 -0.13615 -0.13478 -0.13290 RFO step: Lambda0=7.136937430D-10 Lambda=-1.74608932D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006677 RMS(Int)= 0.00000001 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 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R2 2.03001 0.00000 0.00000 0.00002 0.00002 2.03003 R3 2.62531 0.00001 0.00000 0.00006 0.00006 2.62536 R4 5.05862 0.00000 0.00000 -0.00027 -0.00027 5.05835 R5 3.81831 0.00000 0.00000 -0.00024 -0.00024 3.81806 R6 4.64346 0.00000 0.00000 -0.00007 -0.00007 4.64339 R7 4.52080 0.00000 0.00000 -0.00015 -0.00015 4.52065 R8 4.64349 0.00000 0.00000 -0.00021 -0.00021 4.64328 R9 5.24781 0.00000 0.00000 -0.00026 -0.00026 5.24755 R10 4.52086 0.00000 0.00000 -0.00013 -0.00013 4.52073 R11 2.62531 0.00000 0.00000 0.00001 0.00001 2.62532 R12 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R13 5.05850 0.00000 0.00000 -0.00009 -0.00009 5.05841 R14 5.24745 0.00000 0.00000 0.00015 0.00015 5.24760 R15 5.44067 0.00000 0.00000 -0.00012 -0.00012 5.44055 R16 5.05849 0.00000 0.00000 -0.00015 -0.00015 5.05833 R17 5.24758 0.00000 0.00000 -0.00011 -0.00011 5.24746 R18 2.03331 0.00000 0.00000 0.00001 0.00001 2.03332 R19 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R20 3.81841 0.00000 0.00000 -0.00026 -0.00026 3.81815 R21 4.64355 0.00000 0.00000 -0.00014 -0.00014 4.64340 R22 4.52089 0.00000 0.00000 -0.00015 -0.00015 4.52074 R23 5.05847 0.00000 0.00000 -0.00009 -0.00009 5.05838 R24 4.64356 0.00000 0.00000 -0.00020 -0.00020 4.64335 R25 4.52081 0.00000 0.00000 -0.00007 -0.00007 4.52073 R26 5.24727 0.00000 0.00000 0.00027 0.00027 5.24754 R27 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R28 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R29 2.62530 0.00000 0.00000 0.00003 0.00003 2.62533 R30 2.62536 -0.00001 0.00000 -0.00003 -0.00003 2.62533 R31 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R32 2.03334 0.00000 0.00000 -0.00002 -0.00002 2.03332 R33 2.03002 0.00000 0.00000 0.00001 0.00001 2.03002 A1 1.98658 0.00000 0.00000 -0.00006 -0.00006 1.98652 A2 2.07706 0.00000 0.00000 0.00002 0.00002 2.07708 A3 2.28758 0.00000 0.00000 0.00003 0.00003 2.28761 A4 1.51981 0.00000 0.00000 0.00000 0.00000 1.51981 A5 1.49294 0.00000 0.00000 0.00001 0.00001 1.49295 A6 2.07475 0.00000 0.00000 0.00001 0.00001 2.07475 A7 1.43566 0.00000 0.00000 0.00004 0.00004 1.43570 A8 2.14088 0.00000 0.00000 0.00006 0.00006 2.14094 A9 2.22224 0.00000 0.00000 0.00000 0.00000 2.22225 A10 0.85167 0.00000 0.00000 -0.00001 -0.00001 0.85166 A11 0.85925 0.00000 0.00000 0.00006 0.00006 0.85931 A12 0.76075 0.00000 0.00000 0.00001 0.00001 0.76077 A13 2.10313 0.00000 0.00000 0.00001 0.00001 2.10314 A14 2.06281 0.00000 0.00000 0.00001 0.00001 2.06282 A15 1.67948 0.00000 0.00000 -0.00005 -0.00005 1.67943 A16 1.86645 0.00000 0.00000 -0.00003 -0.00003 1.86641 A17 2.06288 0.00000 0.00000 -0.00004 -0.00004 2.06284 A18 1.67943 0.00000 0.00000 0.00001 0.00001 1.67944 A19 1.86643 0.00000 0.00000 0.00000 0.00000 1.86643 A20 1.90957 0.00000 0.00000 0.00006 0.00006 1.90963 A21 1.51515 0.00000 0.00000 0.00006 0.00006 1.51521 A22 2.13763 0.00000 0.00000 0.00003 0.00003 2.13766 A23 1.90962 0.00000 0.00000 -0.00001 -0.00001 1.90961 A24 1.51521 0.00000 0.00000 -0.00003 -0.00003 1.51518 A25 0.93486 0.00000 0.00000 0.00003 0.00003 0.93489 A26 1.03757 0.00000 0.00000 0.00006 0.00006 1.03763 A27 0.77040 0.00000 0.00000 0.00000 0.00000 0.77040 A28 1.03760 0.00000 0.00000 0.00001 0.00001 1.03761 A29 0.95649 0.00000 0.00000 0.00005 0.00005 0.95654 A30 0.77039 0.00000 0.00000 0.00003 0.00003 0.77042 A31 2.07718 0.00000 0.00000 -0.00008 -0.00008 2.07710 A32 2.07473 0.00000 0.00000 0.00001 0.00001 2.07474 A33 2.22220 0.00000 0.00000 0.00007 0.00007 2.22227 A34 1.98654 0.00000 0.00000 -0.00002 -0.00002 1.98652 A35 1.51972 0.00000 0.00000 0.00009 0.00009 1.51981 A36 1.49304 0.00000 0.00000 -0.00008 -0.00008 1.49295 A37 2.28759 0.00000 0.00000 0.00002 0.00002 2.28761 A38 1.43565 0.00000 0.00000 0.00000 0.00000 1.43566 A39 2.14080 0.00000 0.00000 0.00009 0.00009 2.14089 A40 0.76075 0.00000 0.00000 0.00001 0.00001 0.76076 A41 0.85165 0.00000 0.00000 0.00002 0.00002 0.85167 A42 0.85927 0.00000 0.00000 0.00002 0.00002 0.85930 A43 0.85167 0.00000 0.00000 0.00001 0.00001 0.85168 A44 0.85926 0.00000 0.00000 0.00002 0.00002 0.85928 A45 2.28757 0.00000 0.00000 0.00006 0.00006 2.28763 A46 0.76074 0.00000 0.00000 0.00002 0.00002 0.76077 A47 1.51971 0.00000 0.00000 0.00012 0.00012 1.51983 A48 1.43572 0.00000 0.00000 -0.00006 -0.00006 1.43566 A49 2.22218 0.00000 0.00000 0.00007 0.00007 2.22226 A50 1.49300 0.00000 0.00000 -0.00003 -0.00003 1.49297 A51 2.14086 0.00000 0.00000 0.00003 0.00003 2.14089 A52 1.98657 0.00000 0.00000 -0.00004 -0.00004 1.98652 A53 2.07709 0.00000 0.00000 -0.00002 -0.00002 2.07706 A54 2.07478 0.00000 0.00000 -0.00002 -0.00002 2.07476 A55 0.93484 0.00000 0.00000 0.00005 0.00005 0.93489 A56 1.03755 0.00000 0.00000 0.00005 0.00005 1.03760 A57 1.67943 0.00000 0.00000 0.00003 0.00003 1.67946 A58 1.90966 0.00000 0.00000 -0.00003 -0.00003 1.90963 A59 0.77037 0.00000 0.00000 0.00004 0.00004 0.77041 A60 1.03753 0.00000 0.00000 0.00007 0.00007 1.03760 A61 0.95643 0.00000 0.00000 0.00007 0.00007 0.95650 A62 1.86641 0.00000 0.00000 0.00001 0.00001 1.86642 A63 1.51527 0.00000 0.00000 -0.00006 -0.00006 1.51521 A64 0.77040 0.00000 0.00000 0.00000 0.00000 0.77040 A65 2.13767 0.00000 0.00000 0.00002 0.00002 2.13769 A66 1.67943 0.00000 0.00000 0.00000 0.00000 1.67942 A67 1.90957 0.00000 0.00000 0.00008 0.00008 1.90965 A68 1.86636 0.00000 0.00000 0.00003 0.00003 1.86639 A69 1.51514 0.00000 0.00000 0.00009 0.00009 1.51523 A70 2.10316 0.00000 0.00000 0.00001 0.00001 2.10316 A71 2.06281 0.00000 0.00000 0.00001 0.00001 2.06282 A72 2.06284 0.00000 0.00000 -0.00002 -0.00002 2.06282 A73 0.76076 0.00000 0.00000 0.00002 0.00002 0.76077 A74 0.85165 0.00000 0.00000 0.00005 0.00005 0.85170 A75 2.22228 0.00000 0.00000 0.00000 0.00000 2.22229 A76 1.51979 0.00000 0.00000 0.00007 0.00007 1.51986 A77 1.43561 0.00000 0.00000 0.00004 0.00004 1.43565 A78 0.85926 0.00000 0.00000 0.00004 0.00004 0.85931 A79 1.49295 0.00000 0.00000 0.00007 0.00007 1.49302 A80 2.14083 0.00000 0.00000 0.00005 0.00005 2.14088 A81 2.28757 0.00000 0.00000 0.00012 0.00012 2.28769 A82 2.07715 0.00000 0.00000 -0.00013 -0.00013 2.07703 A83 2.07469 0.00000 0.00000 0.00008 0.00008 2.07478 A84 1.98653 0.00000 0.00000 -0.00002 -0.00002 1.98651 D1 3.10269 0.00000 0.00000 -0.00001 -0.00001 3.10268 D2 0.31548 0.00000 0.00000 0.00007 0.00007 0.31555 D3 2.33940 0.00000 0.00000 0.00011 0.00011 2.33951 D4 1.98371 0.00000 0.00000 0.00013 0.00013 1.98384 D5 -0.62492 0.00000 0.00000 -0.00010 -0.00010 -0.62501 D6 2.87105 0.00000 0.00000 -0.00001 -0.00001 2.87104 D7 -1.38821 0.00000 0.00000 0.00003 0.00003 -1.38818 D8 -1.74390 0.00000 0.00000 0.00005 0.00005 -1.74385 D9 1.17487 0.00000 0.00000 -0.00003 -0.00003 1.17484 D10 -1.61234 0.00000 0.00000 0.00005 0.00005 -1.61229 D11 0.41158 0.00000 0.00000 0.00010 0.00010 0.41167 D12 0.05589 0.00000 0.00000 0.00011 0.00011 0.05600 D13 -2.54986 0.00000 0.00000 -0.00003 -0.00004 -2.54989 D14 -3.00878 0.00000 0.00000 -0.00001 -0.00001 -3.00879 D15 -2.15541 0.00000 0.00000 -0.00016 -0.00016 -2.15557 D16 1.98380 0.00000 0.00000 -0.00017 -0.00017 1.98363 D17 -3.09940 0.00000 0.00000 0.00011 0.00011 -3.09929 D18 2.72486 0.00000 0.00000 0.00013 0.00013 2.72500 D19 -2.70495 0.00000 0.00000 -0.00002 -0.00002 -2.70497 D20 1.43426 0.00000 0.00000 -0.00003 -0.00003 1.43423 D21 -2.07106 0.00000 0.00000 0.00010 0.00010 -2.07096 D22 -2.52998 0.00000 0.00000 0.00013 0.00013 -2.52986 D23 -1.67661 0.00000 0.00000 -0.00003 -0.00003 -1.67664 D24 2.46260 0.00000 0.00000 -0.00004 -0.00004 2.46256 D25 0.90289 0.00000 0.00000 -0.00009 -0.00009 0.90280 D26 -3.10281 0.00000 0.00000 0.00013 0.00013 -3.10268 D27 0.62469 0.00000 0.00000 0.00031 0.00031 0.62499 D28 -1.17504 0.00000 0.00000 0.00024 0.00024 -1.17480 D29 -0.31562 0.00000 0.00000 0.00006 0.00006 -0.31555 D30 -2.87130 0.00000 0.00000 0.00024 0.00024 -2.87106 D31 1.61216 0.00000 0.00000 0.00017 0.00017 1.61233 D32 -2.33959 0.00000 0.00000 0.00009 0.00009 -2.33950 D33 1.38791 0.00000 0.00000 0.00027 0.00027 1.38817 D34 -0.41182 0.00000 0.00000 0.00020 0.00020 -0.41162 D35 -1.98393 0.00000 0.00000 0.00011 0.00011 -1.98382 D36 1.74357 0.00000 0.00000 0.00029 0.00029 1.74385 D37 -0.05616 0.00000 0.00000 0.00022 0.00022 -0.05594 D38 2.70481 0.00000 0.00000 0.00014 0.00014 2.70495 D39 1.67649 0.00000 0.00000 0.00012 0.00012 1.67661 D40 2.15559 0.00000 0.00000 -0.00011 -0.00011 2.15549 D41 -1.43442 0.00000 0.00000 0.00015 0.00015 -1.43427 D42 -2.46274 0.00000 0.00000 0.00013 0.00013 -2.46260 D43 -1.98363 0.00000 0.00000 -0.00010 -0.00010 -1.98373 D44 3.09910 0.00000 0.00000 0.00021 0.00021 3.09931 D45 2.07079 0.00000 0.00000 0.00019 0.00019 2.07097 D46 2.54989 0.00000 0.00000 -0.00004 -0.00004 2.54985 D47 -2.72518 0.00000 0.00000 0.00020 0.00020 -2.72498 D48 2.52969 0.00000 0.00000 0.00018 0.00018 2.52986 D49 3.00879 0.00000 0.00000 -0.00005 -0.00005 3.00874 D50 2.41966 0.00000 0.00000 -0.00002 -0.00002 2.41964 D51 -2.41974 0.00000 0.00000 0.00006 0.00006 -2.41967 D52 -3.14151 0.00000 0.00000 -0.00012 -0.00012 3.14156 D53 3.14154 0.00000 0.00000 0.00008 0.00008 -3.14156 D54 -1.69785 0.00000 0.00000 0.00017 0.00017 -1.69768 D55 -2.41962 0.00000 0.00000 -0.00002 -0.00002 -2.41964 D56 1.69766 0.00000 0.00000 0.00004 0.00004 1.69770 D57 3.14146 0.00000 0.00000 0.00012 0.00012 3.14157 D58 2.41968 0.00000 0.00000 -0.00006 -0.00006 2.41962 D59 -2.70494 0.00000 0.00000 -0.00001 -0.00001 -2.70495 D60 -1.67659 0.00000 0.00000 -0.00003 -0.00003 -1.67662 D61 -2.15550 0.00000 0.00000 -0.00002 -0.00002 -2.15552 D62 1.43422 0.00000 0.00000 0.00003 0.00003 1.43425 D63 2.46257 0.00000 0.00000 0.00001 0.00001 2.46258 D64 1.98365 0.00000 0.00000 0.00003 0.00003 1.98368 D65 -3.09941 0.00000 0.00000 0.00013 0.00013 -3.09928 D66 -2.07106 0.00000 0.00000 0.00010 0.00010 -2.07095 D67 -2.54997 0.00000 0.00000 0.00012 0.00012 -2.54986 D68 2.72489 0.00000 0.00000 0.00013 0.00013 2.72502 D69 -2.52995 0.00000 0.00000 0.00011 0.00011 -2.52984 D70 -3.00886 0.00000 0.00000 0.00013 0.00013 -3.00874 D71 -0.90287 0.00000 0.00000 0.00004 0.00004 -0.90283 D72 -2.02951 0.00000 0.00000 0.00013 0.00013 -2.02938 D73 2.55008 0.00000 0.00000 -0.00016 -0.00016 2.54992 D74 3.00897 0.00000 0.00000 -0.00016 -0.00016 3.00882 D75 2.15583 0.00000 0.00000 -0.00026 -0.00026 2.15557 D76 -1.98339 0.00000 0.00000 -0.00025 -0.00025 -1.98364 D77 3.09921 0.00000 0.00000 0.00014 0.00014 3.09935 D78 -2.72508 0.00000 0.00000 0.00014 0.00014 -2.72494 D79 2.70496 0.00000 0.00000 0.00004 0.00004 2.70500 D80 -1.43427 0.00000 0.00000 0.00005 0.00005 -1.43422 D81 2.07088 0.00000 0.00000 0.00014 0.00014 2.07102 D82 2.52977 0.00000 0.00000 0.00014 0.00014 2.52991 D83 1.67662 0.00000 0.00000 0.00004 0.00004 1.67667 D84 -2.46260 0.00000 0.00000 0.00005 0.00005 -2.46255 D85 2.02957 0.00000 0.00000 -0.00018 -0.00018 2.02939 D86 -0.41184 0.00000 0.00000 0.00022 0.00022 -0.41162 D87 -0.05618 0.00000 0.00000 0.00026 0.00026 -0.05593 D88 -1.17499 0.00000 0.00000 0.00021 0.00021 -1.17478 D89 1.61217 0.00000 0.00000 0.00020 0.00020 1.61237 D90 -2.33948 0.00000 0.00000 -0.00001 -0.00001 -2.33949 D91 -1.98383 0.00000 0.00000 0.00003 0.00003 -1.98380 D92 -3.10264 0.00000 0.00000 -0.00002 -0.00002 -3.10265 D93 -0.31548 0.00000 0.00000 -0.00003 -0.00003 -0.31550 D94 1.38802 0.00000 0.00000 0.00017 0.00017 1.38820 D95 1.74368 0.00000 0.00000 0.00021 0.00021 1.74389 D96 0.62487 0.00000 0.00000 0.00016 0.00016 0.62503 D97 -2.87116 0.00000 0.00000 0.00015 0.00015 -2.87100 D98 0.41147 0.00000 0.00000 0.00020 0.00020 0.41167 D99 2.33941 0.00000 0.00000 0.00018 0.00018 2.33958 D100 -1.38822 0.00000 0.00000 0.00007 0.00007 -1.38816 D101 0.05576 0.00000 0.00000 0.00023 0.00023 0.05599 D102 1.98369 0.00000 0.00000 0.00021 0.00021 1.98390 D103 -1.74394 0.00000 0.00000 0.00010 0.00010 -1.74384 D104 1.17473 0.00000 0.00000 0.00011 0.00011 1.17484 D105 3.10266 0.00000 0.00000 0.00009 0.00009 3.10275 D106 -0.62497 0.00000 0.00000 -0.00002 -0.00002 -0.62499 D107 -1.61242 0.00000 0.00000 0.00011 0.00011 -1.61231 D108 0.31551 0.00000 0.00000 0.00009 0.00009 0.31560 D109 2.87107 0.00000 0.00000 -0.00002 -0.00002 2.87104 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000334 0.001800 YES RMS Displacement 0.000067 0.001200 YES Predicted change in Energy=-8.373627D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0742 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,12) 2.6769 -DE/DX = 0.0 ! ! R5 R(1,13) 2.0206 -DE/DX = 0.0 ! ! R6 R(1,15) 2.4572 -DE/DX = 0.0 ! ! R7 R(1,16) 2.3923 -DE/DX = 0.0 ! ! R8 R(2,13) 2.4572 -DE/DX = 0.0 ! ! R9 R(3,12) 2.777 -DE/DX = 0.0 ! ! R10 R(3,13) 2.3923 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3893 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0759 -DE/DX = 0.0 ! ! R13 R(4,9) 2.6768 -DE/DX = 0.0 ! ! R14 R(4,11) 2.7768 -DE/DX = 0.0 ! ! R15 R(4,12) 2.8791 -DE/DX = 0.0 ! ! R16 R(4,13) 2.6768 -DE/DX = 0.0 ! ! R17 R(4,16) 2.7769 -DE/DX = 0.0 ! ! R18 R(5,7) 1.076 -DE/DX = 0.0 ! ! R19 R(5,8) 1.0742 -DE/DX = 0.0 ! ! R20 R(5,9) 2.0206 -DE/DX = 0.0 ! ! R21 R(5,10) 2.4573 -DE/DX = 0.0 ! ! R22 R(5,11) 2.3924 -DE/DX = 0.0 ! ! R23 R(5,12) 2.6768 -DE/DX = 0.0 ! ! R24 R(7,9) 2.4573 -DE/DX = 0.0 ! ! R25 R(8,9) 2.3923 -DE/DX = 0.0 ! ! R26 R(8,12) 2.7767 -DE/DX = 0.0 ! ! R27 R(9,10) 1.076 -DE/DX = 0.0 ! ! R28 R(9,11) 1.0742 -DE/DX = 0.0 ! ! R29 R(9,12) 1.3893 -DE/DX = 0.0 ! ! R30 R(12,13) 1.3893 -DE/DX = 0.0 ! ! R31 R(12,14) 1.0759 -DE/DX = 0.0 ! ! R32 R(13,15) 1.076 -DE/DX = 0.0 ! ! R33 R(13,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8225 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.0065 -DE/DX = 0.0 ! ! A3 A(2,1,12) 131.0685 -DE/DX = 0.0 ! ! A4 A(2,1,15) 87.0787 -DE/DX = 0.0 ! ! A5 A(2,1,16) 85.539 -DE/DX = 0.0 ! ! A6 A(3,1,4) 118.8741 -DE/DX = 0.0 ! ! A7 A(3,1,15) 82.2574 -DE/DX = 0.0 ! ! A8 A(3,1,16) 122.6632 -DE/DX = 0.0 ! ! A9 A(4,1,15) 127.3252 -DE/DX = 0.0 ! ! A10 A(12,1,15) 48.7972 -DE/DX = 0.0 ! ! A11 A(12,1,16) 49.2315 -DE/DX = 0.0 ! ! A12 A(15,1,16) 43.588 -DE/DX = 0.0 ! ! A13 A(1,4,5) 120.5004 -DE/DX = 0.0 ! ! A14 A(1,4,6) 118.1906 -DE/DX = 0.0 ! ! A15 A(1,4,9) 96.2269 -DE/DX = 0.0 ! ! A16 A(1,4,11) 106.9395 -DE/DX = 0.0 ! ! A17 A(5,4,6) 118.1945 -DE/DX = 0.0 ! ! A18 A(5,4,13) 96.2245 -DE/DX = 0.0 ! ! A19 A(5,4,16) 106.9386 -DE/DX = 0.0 ! ! A20 A(6,4,9) 109.4102 -DE/DX = 0.0 ! ! A21 A(6,4,11) 86.8116 -DE/DX = 0.0 ! ! A22 A(6,4,12) 122.4772 -DE/DX = 0.0 ! ! A23 A(6,4,13) 109.4132 -DE/DX = 0.0 ! ! A24 A(6,4,16) 86.8149 -DE/DX = 0.0 ! ! A25 A(9,4,13) 53.5638 -DE/DX = 0.0 ! ! A26 A(9,4,16) 59.4482 -DE/DX = 0.0 ! ! A27 A(11,4,12) 44.1409 -DE/DX = 0.0 ! ! A28 A(11,4,13) 59.4503 -DE/DX = 0.0 ! ! A29 A(11,4,16) 54.8029 -DE/DX = 0.0 ! ! A30 A(12,4,16) 44.1398 -DE/DX = 0.0 ! ! A31 A(4,5,7) 119.0136 -DE/DX = 0.0 ! ! A32 A(4,5,8) 118.8731 -DE/DX = 0.0 ! ! A33 A(4,5,10) 127.3228 -DE/DX = 0.0 ! ! A34 A(7,5,8) 113.8203 -DE/DX = 0.0 ! ! A35 A(7,5,10) 87.0735 -DE/DX = 0.0 ! ! A36 A(7,5,11) 85.5448 -DE/DX = 0.0 ! ! A37 A(7,5,12) 131.0694 -DE/DX = 0.0 ! ! A38 A(8,5,10) 82.2568 -DE/DX = 0.0 ! ! A39 A(8,5,11) 122.6587 -DE/DX = 0.0 ! ! A40 A(10,5,11) 43.5877 -DE/DX = 0.0 ! ! A41 A(10,5,12) 48.7961 -DE/DX = 0.0 ! ! A42 A(11,5,12) 49.2327 -DE/DX = 0.0 ! ! A43 A(4,9,7) 48.797 -DE/DX = 0.0 ! ! A44 A(4,9,8) 49.2321 -DE/DX = 0.0 ! ! A45 A(4,9,10) 131.068 -DE/DX = 0.0 ! ! A46 A(7,9,8) 43.5873 -DE/DX = 0.0 ! ! A47 A(7,9,10) 87.0729 -DE/DX = 0.0 ! ! A48 A(7,9,11) 82.2607 -DE/DX = 0.0 ! ! A49 A(7,9,12) 127.3216 -DE/DX = 0.0 ! ! A50 A(8,9,10) 85.5426 -DE/DX = 0.0 ! ! A51 A(8,9,11) 122.6623 -DE/DX = 0.0 ! ! A52 A(10,9,11) 113.822 -DE/DX = 0.0 ! ! A53 A(10,9,12) 119.0083 -DE/DX = 0.0 ! ! A54 A(11,9,12) 118.8763 -DE/DX = 0.0 ! ! A55 A(1,12,5) 53.5621 -DE/DX = 0.0 ! ! A56 A(1,12,8) 59.4473 -DE/DX = 0.0 ! ! A57 A(1,12,9) 96.2243 -DE/DX = 0.0 ! ! A58 A(1,12,14) 109.4157 -DE/DX = 0.0 ! ! A59 A(3,12,4) 44.139 -DE/DX = 0.0 ! ! A60 A(3,12,5) 59.4462 -DE/DX = 0.0 ! ! A61 A(3,12,8) 54.7994 -DE/DX = 0.0 ! ! A62 A(3,12,9) 106.9373 -DE/DX = 0.0 ! ! A63 A(3,12,14) 86.8184 -DE/DX = 0.0 ! ! A64 A(4,12,8) 44.1409 -DE/DX = 0.0 ! ! A65 A(4,12,14) 122.4797 -DE/DX = 0.0 ! ! A66 A(5,12,13) 96.224 -DE/DX = 0.0 ! ! A67 A(5,12,14) 109.4104 -DE/DX = 0.0 ! ! A68 A(8,12,13) 106.9345 -DE/DX = 0.0 ! ! A69 A(8,12,14) 86.8113 -DE/DX = 0.0 ! ! A70 A(9,12,13) 120.502 -DE/DX = 0.0 ! ! A71 A(9,12,14) 118.1906 -DE/DX = 0.0 ! ! A72 A(13,12,14) 118.192 -DE/DX = 0.0 ! ! A73 A(2,13,3) 43.5882 -DE/DX = 0.0 ! ! A74 A(2,13,4) 48.7957 -DE/DX = 0.0 ! ! A75 A(2,13,12) 127.3275 -DE/DX = 0.0 ! ! A76 A(2,13,15) 87.0777 -DE/DX = 0.0 ! ! A77 A(2,13,16) 82.2544 -DE/DX = 0.0 ! ! A78 A(3,13,4) 49.2322 -DE/DX = 0.0 ! ! A79 A(3,13,15) 85.5396 -DE/DX = 0.0 ! ! A80 A(3,13,16) 122.6606 -DE/DX = 0.0 ! ! A81 A(4,13,15) 131.068 -DE/DX = 0.0 ! ! A82 A(12,13,15) 119.0122 -DE/DX = 0.0 ! ! A83 A(12,13,16) 118.8711 -DE/DX = 0.0 ! ! A84 A(15,13,16) 113.8197 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 177.7712 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 18.0756 -DE/DX = 0.0 ! ! D3 D(2,1,4,9) 134.0376 -DE/DX = 0.0 ! ! D4 D(2,1,4,11) 113.6582 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) -35.8052 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) 164.4993 -DE/DX = 0.0 ! ! D7 D(3,1,4,9) -79.5387 -DE/DX = 0.0 ! ! D8 D(3,1,4,11) -99.9181 -DE/DX = 0.0 ! ! D9 D(15,1,4,5) 67.3153 -DE/DX = 0.0 ! ! D10 D(15,1,4,6) -92.3803 -DE/DX = 0.0 ! ! D11 D(15,1,4,9) 23.5817 -DE/DX = 0.0 ! ! D12 D(15,1,4,11) 3.2023 -DE/DX = 0.0 ! ! D13 D(2,1,12,5) -146.096 -DE/DX = 0.0 ! ! D14 D(2,1,12,8) -172.3904 -DE/DX = 0.0 ! ! D15 D(2,1,12,9) -123.4961 -DE/DX = 0.0 ! ! D16 D(2,1,12,14) 113.6635 -DE/DX = 0.0 ! ! D17 D(15,1,12,5) -177.5823 -DE/DX = 0.0 ! ! D18 D(15,1,12,8) 156.1232 -DE/DX = 0.0 ! ! D19 D(15,1,12,9) -154.9824 -DE/DX = 0.0 ! ! D20 D(15,1,12,14) 82.1772 -DE/DX = 0.0 ! ! D21 D(16,1,12,5) -118.6628 -DE/DX = 0.0 ! ! D22 D(16,1,12,8) -144.9572 -DE/DX = 0.0 ! ! D23 D(16,1,12,9) -96.0629 -DE/DX = 0.0 ! ! D24 D(16,1,12,14) 141.0967 -DE/DX = 0.0 ! ! D25 D(1,3,12,13) 51.7316 -DE/DX = 0.0 ! ! D26 D(1,4,5,7) -177.7782 -DE/DX = 0.0 ! ! D27 D(1,4,5,8) 35.7918 -DE/DX = 0.0 ! ! D28 D(1,4,5,10) -67.325 -DE/DX = 0.0 ! ! D29 D(6,4,5,7) -18.0834 -DE/DX = 0.0 ! ! D30 D(6,4,5,8) -164.5134 -DE/DX = 0.0 ! ! D31 D(6,4,5,10) 92.3697 -DE/DX = 0.0 ! ! D32 D(13,4,5,7) -134.0488 -DE/DX = 0.0 ! ! D33 D(13,4,5,8) 79.5212 -DE/DX = 0.0 ! ! D34 D(13,4,5,10) -23.5957 -DE/DX = 0.0 ! ! D35 D(16,4,5,7) -113.6709 -DE/DX = 0.0 ! ! D36 D(16,4,5,8) 99.8991 -DE/DX = 0.0 ! ! D37 D(16,4,5,10) -3.2177 -DE/DX = 0.0 ! ! D38 D(1,4,9,7) 154.974 -DE/DX = 0.0 ! ! D39 D(1,4,9,8) 96.0557 -DE/DX = 0.0 ! ! D40 D(1,4,9,10) 123.5064 -DE/DX = 0.0 ! ! D41 D(6,4,9,7) -82.1862 -DE/DX = 0.0 ! ! D42 D(6,4,9,8) -141.1045 -DE/DX = 0.0 ! ! D43 D(6,4,9,10) -113.6539 -DE/DX = 0.0 ! ! D44 D(13,4,9,7) 177.5656 -DE/DX = 0.0 ! ! D45 D(13,4,9,8) 118.6473 -DE/DX = 0.0 ! ! D46 D(13,4,9,10) 146.0979 -DE/DX = 0.0 ! ! D47 D(16,4,9,7) -156.1413 -DE/DX = 0.0 ! ! D48 D(16,4,9,8) 144.9404 -DE/DX = 0.0 ! ! D49 D(16,4,9,10) 172.391 -DE/DX = 0.0 ! ! D50 D(6,4,12,3) 138.6363 -DE/DX = 0.0 ! ! D51 D(6,4,12,8) -138.6406 -DE/DX = 0.0 ! ! D52 D(6,4,12,14) 180.0049 -DE/DX = 0.0 ! ! D53 D(11,4,12,3) -180.0028 -DE/DX = 0.0 ! ! D54 D(11,4,12,8) -97.2796 -DE/DX = 0.0 ! ! D55 D(11,4,12,14) -138.6341 -DE/DX = 0.0 ! ! D56 D(16,4,12,3) 97.269 -DE/DX = 0.0 ! ! D57 D(16,4,12,8) 179.9921 -DE/DX = 0.0 ! ! D58 D(16,4,12,14) 138.6377 -DE/DX = 0.0 ! ! D59 D(5,4,13,2) -154.9814 -DE/DX = 0.0 ! ! D60 D(5,4,13,3) -96.0613 -DE/DX = 0.0 ! ! D61 D(5,4,13,15) -123.5011 -DE/DX = 0.0 ! ! D62 D(6,4,13,2) 82.1746 -DE/DX = 0.0 ! ! D63 D(6,4,13,3) 141.0947 -DE/DX = 0.0 ! ! D64 D(6,4,13,15) 113.6549 -DE/DX = 0.0 ! ! D65 D(9,4,13,2) -177.583 -DE/DX = 0.0 ! ! D66 D(9,4,13,3) -118.6629 -DE/DX = 0.0 ! ! D67 D(9,4,13,15) -146.1027 -DE/DX = 0.0 ! ! D68 D(11,4,13,2) 156.1245 -DE/DX = 0.0 ! ! D69 D(11,4,13,3) -144.9554 -DE/DX = 0.0 ! ! D70 D(11,4,13,15) -172.3953 -DE/DX = 0.0 ! ! D71 D(13,4,16,1) -51.7308 -DE/DX = 0.0 ! ! D72 D(9,5,11,4) -116.2821 -DE/DX = 0.0 ! ! D73 D(7,5,12,1) 146.109 -DE/DX = 0.0 ! ! D74 D(7,5,12,3) 172.4015 -DE/DX = 0.0 ! ! D75 D(7,5,12,13) 123.5198 -DE/DX = 0.0 ! ! D76 D(7,5,12,14) -113.6401 -DE/DX = 0.0 ! ! D77 D(10,5,12,1) 177.5717 -DE/DX = 0.0 ! ! D78 D(10,5,12,3) -156.1358 -DE/DX = 0.0 ! ! D79 D(10,5,12,13) 154.9825 -DE/DX = 0.0 ! ! D80 D(10,5,12,14) -82.1774 -DE/DX = 0.0 ! ! D81 D(11,5,12,1) 118.6527 -DE/DX = 0.0 ! ! D82 D(11,5,12,3) 144.9452 -DE/DX = 0.0 ! ! D83 D(11,5,12,13) 96.0635 -DE/DX = 0.0 ! ! D84 D(11,5,12,14) -141.0964 -DE/DX = 0.0 ! ! D85 D(5,8,9,12) 116.2855 -DE/DX = 0.0 ! ! D86 D(7,9,12,1) -23.5965 -DE/DX = 0.0 ! ! D87 D(7,9,12,3) -3.2192 -DE/DX = 0.0 ! ! D88 D(7,9,12,13) -67.3222 -DE/DX = 0.0 ! ! D89 D(7,9,12,14) 92.3703 -DE/DX = 0.0 ! ! D90 D(10,9,12,1) -134.0422 -DE/DX = 0.0 ! ! D91 D(10,9,12,3) -113.6649 -DE/DX = 0.0 ! ! D92 D(10,9,12,13) -177.7679 -DE/DX = 0.0 ! ! D93 D(10,9,12,14) -18.0755 -DE/DX = 0.0 ! ! D94 D(11,9,12,1) 79.528 -DE/DX = 0.0 ! ! D95 D(11,9,12,3) 99.9053 -DE/DX = 0.0 ! ! D96 D(11,9,12,13) 35.8023 -DE/DX = 0.0 ! ! D97 D(11,9,12,14) -164.5052 -DE/DX = 0.0 ! ! D98 D(5,12,13,2) 23.5758 -DE/DX = 0.0 ! ! D99 D(5,12,13,15) 134.0381 -DE/DX = 0.0 ! ! D100 D(5,12,13,16) -79.5392 -DE/DX = 0.0 ! ! D101 D(8,12,13,2) 3.1949 -DE/DX = 0.0 ! ! D102 D(8,12,13,15) 113.6572 -DE/DX = 0.0 ! ! D103 D(8,12,13,16) -99.9202 -DE/DX = 0.0 ! ! D104 D(9,12,13,2) 67.3071 -DE/DX = 0.0 ! ! D105 D(9,12,13,15) 177.7694 -DE/DX = 0.0 ! ! D106 D(9,12,13,16) -35.8079 -DE/DX = 0.0 ! ! D107 D(14,12,13,2) -92.385 -DE/DX = 0.0 ! ! D108 D(14,12,13,15) 18.0773 -DE/DX = 0.0 ! ! D109 D(14,12,13,16) 164.4999 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014685 -2.237613 1.389724 2 1 0 -0.953237 -2.704684 1.337393 3 1 0 -0.015979 -1.209077 1.698191 4 6 0 1.117140 -3.009066 1.735373 5 6 0 2.387884 -2.448521 1.767392 6 1 0 1.035304 -4.078565 1.652120 7 1 0 3.229388 -3.076256 2.003097 8 1 0 2.498445 -1.432467 2.098138 9 6 0 2.731607 -2.087783 -0.190823 10 1 0 3.699582 -1.620812 -0.138511 11 1 0 2.762179 -3.116362 -0.499159 12 6 0 1.629206 -1.316256 -0.536475 13 6 0 0.358369 -1.876665 -0.568403 14 1 0 1.711127 -0.246761 -0.453255 15 1 0 -0.483082 -1.248790 -0.803984 16 1 0 0.247680 -2.892649 -0.899329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075996 0.000000 3 H 1.074233 1.801517 0.000000 4 C 1.389252 2.130140 2.127275 0.000000 5 C 2.412299 3.378402 2.705469 1.389253 0.000000 6 H 2.121230 2.437395 3.056350 1.075851 2.121274 7 H 3.378441 4.251539 3.756559 2.130207 1.075983 8 H 2.705397 3.756511 2.555815 2.127267 1.074236 9 C 3.146783 4.036594 3.448148 2.676844 2.020614 10 H 4.036634 5.000180 4.165141 3.479611 2.457259 11 H 3.448014 4.164939 4.022964 2.776832 2.392354 12 C 2.676905 3.479673 2.777022 2.879081 2.676829 13 C 2.020561 2.457231 2.392334 2.676835 3.146726 14 H 3.199684 4.043097 2.921929 3.573967 3.199534 15 H 2.457214 2.631761 2.545710 3.479600 4.036554 16 H 2.392305 2.545674 3.106612 2.776899 3.448060 6 7 8 9 10 6 H 0.000000 7 H 2.437584 0.000000 8 H 3.056394 1.801486 0.000000 9 C 3.199546 2.457265 2.392309 0.000000 10 H 4.042930 2.631708 2.545742 1.075999 0.000000 11 H 2.921631 2.545816 3.106607 1.074235 1.801517 12 C 3.573935 3.479599 2.776736 1.389251 2.130161 13 C 3.199581 4.036630 3.447851 2.412342 3.378457 14 H 4.424032 4.042874 2.921537 2.121229 2.437424 15 H 4.042965 5.000177 4.164799 3.378477 4.251580 16 H 2.921752 4.165138 4.022795 2.705492 3.756600 11 12 13 14 15 11 H 0.000000 12 C 2.127299 0.000000 13 C 2.705539 1.389282 0.000000 14 H 3.056375 1.075851 2.121273 0.000000 15 H 3.756656 2.130229 1.075996 2.437544 0.000000 16 H 2.555952 2.127274 1.074238 3.056367 1.801493 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977625 1.205772 0.256729 2 1 0 -1.301699 2.125209 -0.198658 3 1 0 -0.823488 1.277677 1.317412 4 6 0 -1.412486 -0.000578 -0.277719 5 6 0 -0.976626 -1.206527 0.256825 6 1 0 -1.804244 -0.000743 -1.279708 7 1 0 -1.299956 -2.126329 -0.198323 8 1 0 -0.822227 -1.278137 1.317493 9 6 0 0.977610 -1.205775 -0.256830 10 1 0 1.301669 -2.125270 0.198458 11 1 0 0.823322 -1.277613 -1.317498 12 6 0 1.412515 0.000530 0.277684 13 6 0 0.976615 1.206568 -0.256701 14 1 0 1.804317 0.000617 1.279655 15 1 0 1.299903 2.126310 0.198629 16 1 0 0.822382 1.278339 -1.317384 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907432 4.0334393 2.4715877 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10053 -1.03226 -0.95521 -0.87203 Alpha occ. eigenvalues -- -0.76459 -0.74765 -0.65470 -0.63083 -0.60683 Alpha occ. eigenvalues -- -0.57222 -0.52887 -0.50792 -0.50752 -0.50299 Alpha occ. eigenvalues -- -0.47902 -0.33707 -0.28107 Alpha virt. eigenvalues -- 0.14416 0.20673 0.28003 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32783 0.33095 0.34107 0.37756 0.38022 Alpha virt. eigenvalues -- 0.38456 0.38824 0.41867 0.53029 0.53982 Alpha virt. eigenvalues -- 0.57311 0.57356 0.88002 0.88842 0.89368 Alpha virt. eigenvalues -- 0.93601 0.97945 0.98265 1.06958 1.07132 Alpha virt. eigenvalues -- 1.07491 1.09163 1.12132 1.14692 1.20025 Alpha virt. eigenvalues -- 1.26120 1.28952 1.29576 1.31545 1.33178 Alpha virt. eigenvalues -- 1.34293 1.38373 1.40630 1.41955 1.43380 Alpha virt. eigenvalues -- 1.45975 1.48861 1.61264 1.62744 1.67683 Alpha virt. eigenvalues -- 1.77717 1.95832 2.00058 2.28239 2.30806 Alpha virt. eigenvalues -- 2.75414 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373087 0.387648 0.397086 0.438432 -0.112860 -0.042376 2 H 0.387648 0.471759 -0.024072 -0.044488 0.003386 -0.002378 3 H 0.397086 -0.024072 0.474380 -0.049734 0.000554 0.002274 4 C 0.438432 -0.044488 -0.049734 5.303734 0.438476 0.407687 5 C -0.112860 0.003386 0.000554 0.438476 5.373086 -0.042368 6 H -0.042376 -0.002378 0.002274 0.407687 -0.042368 0.468719 7 H 0.003385 -0.000062 -0.000042 -0.044475 0.387646 -0.002377 8 H 0.000555 -0.000042 0.001855 -0.049738 0.397087 0.002274 9 C -0.018448 0.000187 0.000460 -0.055790 0.093294 0.000216 10 H 0.000187 0.000000 -0.000011 0.001083 -0.010545 -0.000016 11 H 0.000460 -0.000011 -0.000005 -0.006387 -0.020994 0.000398 12 C -0.055784 0.001083 -0.006384 -0.052643 -0.055795 0.000010 13 C 0.093342 -0.010548 -0.020995 -0.055795 -0.018451 0.000217 14 H 0.000217 -0.000016 0.000397 0.000010 0.000216 0.000004 15 H -0.010549 -0.000292 -0.000563 0.001083 0.000187 -0.000016 16 H -0.020997 -0.000563 0.000959 -0.006385 0.000461 0.000398 7 8 9 10 11 12 1 C 0.003385 0.000555 -0.018448 0.000187 0.000460 -0.055784 2 H -0.000062 -0.000042 0.000187 0.000000 -0.000011 0.001083 3 H -0.000042 0.001855 0.000460 -0.000011 -0.000005 -0.006384 4 C -0.044475 -0.049738 -0.055790 0.001083 -0.006387 -0.052643 5 C 0.387646 0.397087 0.093294 -0.010545 -0.020994 -0.055795 6 H -0.002377 0.002274 0.000216 -0.000016 0.000398 0.000010 7 H 0.471739 -0.024075 -0.010545 -0.000292 -0.000563 0.001082 8 H -0.024075 0.474388 -0.020996 -0.000562 0.000959 -0.006387 9 C -0.010545 -0.020996 5.373085 0.387646 0.397085 0.438473 10 H -0.000292 -0.000562 0.387646 0.471754 -0.024073 -0.044485 11 H -0.000563 0.000959 0.397085 -0.024073 0.474380 -0.049731 12 C 0.001082 -0.006387 0.438473 -0.044485 -0.049731 5.303720 13 C 0.000187 0.000461 -0.112849 0.003385 0.000555 0.438441 14 H -0.000016 0.000398 -0.042378 -0.002378 0.002274 0.407687 15 H 0.000000 -0.000011 0.003385 -0.000062 -0.000042 -0.044474 16 H -0.000011 -0.000005 0.000555 -0.000042 0.001855 -0.049738 13 14 15 16 1 C 0.093342 0.000217 -0.010549 -0.020997 2 H -0.010548 -0.000016 -0.000292 -0.000563 3 H -0.020995 0.000397 -0.000563 0.000959 4 C -0.055795 0.000010 0.001083 -0.006385 5 C -0.018451 0.000216 0.000187 0.000461 6 H 0.000217 0.000004 -0.000016 0.000398 7 H 0.000187 -0.000016 0.000000 -0.000011 8 H 0.000461 0.000398 -0.000011 -0.000005 9 C -0.112849 -0.042378 0.003385 0.000555 10 H 0.003385 -0.002378 -0.000062 -0.000042 11 H 0.000555 0.002274 -0.000042 0.001855 12 C 0.438441 0.407687 -0.044474 -0.049738 13 C 5.373076 -0.042372 0.387643 0.397082 14 H -0.042372 0.468729 -0.002377 0.002274 15 H 0.387643 -0.002377 0.471753 -0.024076 16 H 0.397082 0.002274 -0.024076 0.474400 Mulliken atomic charges: 1 1 C -0.433383 2 H 0.218409 3 H 0.223839 4 C -0.225067 5 C -0.433379 6 H 0.207335 7 H 0.218417 8 H 0.223838 9 C -0.433380 10 H 0.218412 11 H 0.223839 12 C -0.225075 13 C -0.433380 14 H 0.207331 15 H 0.218411 16 H 0.223834 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008864 4 C -0.017733 5 C 0.008876 9 C 0.008871 12 C -0.017744 13 C 0.008865 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.8976 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.0001 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3751 YY= -35.6418 ZZ= -36.8763 XY= -0.0037 XZ= 2.0254 YZ= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4107 YY= 3.3226 ZZ= 2.0881 XY= -0.0037 XZ= 2.0254 YZ= 0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0008 YYY= -0.0013 ZZZ= -0.0001 XYY= -0.0003 XXY= -0.0001 XXZ= 0.0002 XZZ= -0.0002 YZZ= 0.0003 YYZ= 0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6689 YYYY= -308.2085 ZZZZ= -86.4986 XXXY= -0.0255 XXXZ= 13.2372 YYYX= -0.0060 YYYZ= 0.0044 ZZZX= 2.6551 ZZZY= 0.0015 XXYY= -111.4834 XXZZ= -73.4670 YYZZ= -68.8256 XXYZ= 0.0016 YYXZ= 4.0260 ZZXY= -0.0018 N-N= 2.317575318583D+02 E-N=-1.001855855602D+03 KE= 2.312266724019D+02 1\1\GINC-CX1-14-33-2\FTS\RHF\3-21G\C6H10\SCAN-USER-1\08-Mar-2013\0\\# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity\\Cope chair TS Hessian optimisation\\0,1\C,0.0146852045,-2.2376127582,1.3897242782\H ,-0.95323678,-2.7046835012,1.3373932461\H,-0.0159789827,-1.2090774651, 1.6981910788\C,1.117140471,-3.0090656444,1.735372744\C,2.3878835984,-2 .448520977,1.7673915196\H,1.0353039023,-4.0785646019,1.6521195187\H,3. 2293882581,-3.0762561274,2.0030973674\H,2.498445106,-1.4324671059,2.09 81376807\C,2.7316074374,-2.0877827508,-0.1908225973\H,3.6995822718,-1. 6208121108,-0.1385114803\H,2.7621786787,-3.1163623525,-0.4991586835\C, 1.629206105,-1.316255848,-0.536474658\C,0.3583694579,-1.8766653965,-0. 5684032254\H,1.7111265413,-0.2467612469,-0.4532553975\H,-0.4830819965, -1.2487897566,-0.8039838951\H,0.2476795169,-2.8926491468,-0.8993288563 \\Version=EM64L-G09RevC.01\State=1-A\HF=-231.6193225\RMSD=4.791e-09\RM SF=6.924e-06\Dipole=0.0000352,-0.0000232,0.000062\Quadrupole=2.2685752 ,1.7140015,-3.9825768,-0.249049,1.1284038,1.1432811\PG=C01 [X(C6H10)]\ \@ ONLY THE DAY DAWNS TO WHICH YOU ARE AWAKE. -- THOREAU Job cpu time: 0 days 0 hours 3 minutes 27.2 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 8 20:07:31 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: chk.chk ---------------------------------- Cope chair TS Hessian optimisation ---------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0146852045,-2.2376127582,1.3897242782 H,0,-0.95323678,-2.7046835012,1.3373932461 H,0,-0.0159789827,-1.2090774651,1.6981910788 C,0,1.117140471,-3.0090656444,1.735372744 C,0,2.3878835984,-2.448520977,1.7673915196 H,0,1.0353039023,-4.0785646019,1.6521195187 H,0,3.2293882581,-3.0762561274,2.0030973674 H,0,2.498445106,-1.4324671059,2.0981376807 C,0,2.7316074374,-2.0877827508,-0.1908225973 H,0,3.6995822718,-1.6208121108,-0.1385114803 H,0,2.7621786787,-3.1163623525,-0.4991586835 C,0,1.629206105,-1.316255848,-0.536474658 C,0,0.3583694579,-1.8766653965,-0.5684032254 H,0,1.7111265413,-0.2467612469,-0.4532553975 H,0,-0.4830819965,-1.2487897566,-0.8039838951 H,0,0.2476795169,-2.8926491468,-0.8993288563 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0742 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,12) 2.6769 calculate D2E/DX2 analytically ! ! R5 R(1,13) 2.0206 calculate D2E/DX2 analytically ! ! R6 R(1,15) 2.4572 calculate D2E/DX2 analytically ! ! R7 R(1,16) 2.3923 calculate D2E/DX2 analytically ! ! R8 R(2,13) 2.4572 calculate D2E/DX2 analytically ! ! R9 R(3,12) 2.777 calculate D2E/DX2 analytically ! ! R10 R(3,13) 2.3923 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.3893 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.0759 calculate D2E/DX2 analytically ! ! R13 R(4,9) 2.6768 calculate D2E/DX2 analytically ! ! R14 R(4,11) 2.7768 calculate D2E/DX2 analytically ! ! R15 R(4,12) 2.8791 calculate D2E/DX2 analytically ! ! R16 R(4,13) 2.6768 calculate D2E/DX2 analytically ! ! R17 R(4,16) 2.7769 calculate D2E/DX2 analytically ! ! R18 R(5,7) 1.076 calculate D2E/DX2 analytically ! ! R19 R(5,8) 1.0742 calculate D2E/DX2 analytically ! ! R20 R(5,9) 2.0206 calculate D2E/DX2 analytically ! ! R21 R(5,10) 2.4573 calculate D2E/DX2 analytically ! ! R22 R(5,11) 2.3924 calculate D2E/DX2 analytically ! ! R23 R(5,12) 2.6768 calculate D2E/DX2 analytically ! ! R24 R(7,9) 2.4573 calculate D2E/DX2 analytically ! ! R25 R(8,9) 2.3923 calculate D2E/DX2 analytically ! ! R26 R(8,12) 2.7767 calculate D2E/DX2 analytically ! ! R27 R(9,10) 1.076 calculate D2E/DX2 analytically ! ! R28 R(9,11) 1.0742 calculate D2E/DX2 analytically ! ! R29 R(9,12) 1.3893 calculate D2E/DX2 analytically ! ! R30 R(12,13) 1.3893 calculate D2E/DX2 analytically ! ! R31 R(12,14) 1.0759 calculate D2E/DX2 analytically ! ! R32 R(13,15) 1.076 calculate D2E/DX2 analytically ! ! R33 R(13,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8225 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.0065 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 131.0685 calculate D2E/DX2 analytically ! ! A4 A(2,1,15) 87.0787 calculate D2E/DX2 analytically ! ! A5 A(2,1,16) 85.539 calculate D2E/DX2 analytically ! ! A6 A(3,1,4) 118.8741 calculate D2E/DX2 analytically ! ! A7 A(3,1,15) 82.2574 calculate D2E/DX2 analytically ! ! A8 A(3,1,16) 122.6632 calculate D2E/DX2 analytically ! ! A9 A(4,1,15) 127.3252 calculate D2E/DX2 analytically ! ! A10 A(12,1,15) 48.7972 calculate D2E/DX2 analytically ! ! A11 A(12,1,16) 49.2315 calculate D2E/DX2 analytically ! ! A12 A(15,1,16) 43.588 calculate D2E/DX2 analytically ! ! A13 A(1,4,5) 120.5004 calculate D2E/DX2 analytically ! ! A14 A(1,4,6) 118.1906 calculate D2E/DX2 analytically ! ! A15 A(1,4,9) 96.2269 calculate D2E/DX2 analytically ! ! A16 A(1,4,11) 106.9395 calculate D2E/DX2 analytically ! ! A17 A(5,4,6) 118.1945 calculate D2E/DX2 analytically ! ! A18 A(5,4,13) 96.2245 calculate D2E/DX2 analytically ! ! A19 A(5,4,16) 106.9386 calculate D2E/DX2 analytically ! ! A20 A(6,4,9) 109.4102 calculate D2E/DX2 analytically ! ! A21 A(6,4,11) 86.8116 calculate D2E/DX2 analytically ! ! A22 A(6,4,12) 122.4772 calculate D2E/DX2 analytically ! ! A23 A(6,4,13) 109.4132 calculate D2E/DX2 analytically ! ! A24 A(6,4,16) 86.8149 calculate D2E/DX2 analytically ! ! A25 A(9,4,13) 53.5638 calculate D2E/DX2 analytically ! ! A26 A(9,4,16) 59.4482 calculate D2E/DX2 analytically ! ! A27 A(11,4,12) 44.1409 calculate D2E/DX2 analytically ! ! A28 A(11,4,13) 59.4503 calculate D2E/DX2 analytically ! ! A29 A(11,4,16) 54.8029 calculate D2E/DX2 analytically ! ! A30 A(12,4,16) 44.1398 calculate D2E/DX2 analytically ! ! A31 A(4,5,7) 119.0136 calculate D2E/DX2 analytically ! ! A32 A(4,5,8) 118.8731 calculate D2E/DX2 analytically ! ! A33 A(4,5,10) 127.3228 calculate D2E/DX2 analytically ! ! A34 A(7,5,8) 113.8203 calculate D2E/DX2 analytically ! ! A35 A(7,5,10) 87.0735 calculate D2E/DX2 analytically ! ! A36 A(7,5,11) 85.5448 calculate D2E/DX2 analytically ! ! A37 A(7,5,12) 131.0694 calculate D2E/DX2 analytically ! ! A38 A(8,5,10) 82.2568 calculate D2E/DX2 analytically ! ! A39 A(8,5,11) 122.6587 calculate D2E/DX2 analytically ! ! A40 A(10,5,11) 43.5877 calculate D2E/DX2 analytically ! ! A41 A(10,5,12) 48.7961 calculate D2E/DX2 analytically ! ! A42 A(11,5,12) 49.2327 calculate D2E/DX2 analytically ! ! A43 A(4,9,7) 48.797 calculate D2E/DX2 analytically ! ! A44 A(4,9,8) 49.2321 calculate D2E/DX2 analytically ! ! A45 A(4,9,10) 131.068 calculate D2E/DX2 analytically ! ! A46 A(7,9,8) 43.5873 calculate D2E/DX2 analytically ! ! A47 A(7,9,10) 87.0729 calculate D2E/DX2 analytically ! ! A48 A(7,9,11) 82.2607 calculate D2E/DX2 analytically ! ! A49 A(7,9,12) 127.3216 calculate D2E/DX2 analytically ! ! A50 A(8,9,10) 85.5426 calculate D2E/DX2 analytically ! ! A51 A(8,9,11) 122.6623 calculate D2E/DX2 analytically ! ! A52 A(10,9,11) 113.822 calculate D2E/DX2 analytically ! ! A53 A(10,9,12) 119.0083 calculate D2E/DX2 analytically ! ! A54 A(11,9,12) 118.8763 calculate D2E/DX2 analytically ! ! A55 A(1,12,5) 53.5621 calculate D2E/DX2 analytically ! ! A56 A(1,12,8) 59.4473 calculate D2E/DX2 analytically ! ! A57 A(1,12,9) 96.2243 calculate D2E/DX2 analytically ! ! A58 A(1,12,14) 109.4157 calculate D2E/DX2 analytically ! ! A59 A(3,12,4) 44.139 calculate D2E/DX2 analytically ! ! A60 A(3,12,5) 59.4462 calculate D2E/DX2 analytically ! ! A61 A(3,12,8) 54.7994 calculate D2E/DX2 analytically ! ! A62 A(3,12,9) 106.9373 calculate D2E/DX2 analytically ! ! A63 A(3,12,14) 86.8184 calculate D2E/DX2 analytically ! ! A64 A(4,12,8) 44.1409 calculate D2E/DX2 analytically ! ! A65 A(4,12,14) 122.4797 calculate D2E/DX2 analytically ! ! A66 A(5,12,13) 96.224 calculate D2E/DX2 analytically ! ! A67 A(5,12,14) 109.4104 calculate D2E/DX2 analytically ! ! A68 A(8,12,13) 106.9345 calculate D2E/DX2 analytically ! ! A69 A(8,12,14) 86.8113 calculate D2E/DX2 analytically ! ! A70 A(9,12,13) 120.502 calculate D2E/DX2 analytically ! ! A71 A(9,12,14) 118.1906 calculate D2E/DX2 analytically ! ! A72 A(13,12,14) 118.192 calculate D2E/DX2 analytically ! ! A73 A(2,13,3) 43.5882 calculate D2E/DX2 analytically ! ! A74 A(2,13,4) 48.7957 calculate D2E/DX2 analytically ! ! A75 A(2,13,12) 127.3275 calculate D2E/DX2 analytically ! ! A76 A(2,13,15) 87.0777 calculate D2E/DX2 analytically ! ! A77 A(2,13,16) 82.2544 calculate D2E/DX2 analytically ! ! A78 A(3,13,4) 49.2322 calculate D2E/DX2 analytically ! ! A79 A(3,13,15) 85.5396 calculate D2E/DX2 analytically ! ! A80 A(3,13,16) 122.6606 calculate D2E/DX2 analytically ! ! A81 A(4,13,15) 131.068 calculate D2E/DX2 analytically ! ! A82 A(12,13,15) 119.0122 calculate D2E/DX2 analytically ! ! A83 A(12,13,16) 118.8711 calculate D2E/DX2 analytically ! ! A84 A(15,13,16) 113.8197 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 177.7712 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 18.0756 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,9) 134.0376 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,11) 113.6582 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,5) -35.8052 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,6) 164.4993 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,9) -79.5387 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,11) -99.9181 calculate D2E/DX2 analytically ! ! D9 D(15,1,4,5) 67.3153 calculate D2E/DX2 analytically ! ! D10 D(15,1,4,6) -92.3803 calculate D2E/DX2 analytically ! ! D11 D(15,1,4,9) 23.5817 calculate D2E/DX2 analytically ! ! D12 D(15,1,4,11) 3.2023 calculate D2E/DX2 analytically ! ! D13 D(2,1,12,5) -146.096 calculate D2E/DX2 analytically ! ! D14 D(2,1,12,8) -172.3904 calculate D2E/DX2 analytically ! ! D15 D(2,1,12,9) -123.4961 calculate D2E/DX2 analytically ! ! D16 D(2,1,12,14) 113.6635 calculate D2E/DX2 analytically ! ! D17 D(15,1,12,5) -177.5823 calculate D2E/DX2 analytically ! ! D18 D(15,1,12,8) 156.1232 calculate D2E/DX2 analytically ! ! D19 D(15,1,12,9) -154.9824 calculate D2E/DX2 analytically ! ! D20 D(15,1,12,14) 82.1772 calculate D2E/DX2 analytically ! ! D21 D(16,1,12,5) -118.6628 calculate D2E/DX2 analytically ! ! D22 D(16,1,12,8) -144.9572 calculate D2E/DX2 analytically ! ! D23 D(16,1,12,9) -96.0629 calculate D2E/DX2 analytically ! ! D24 D(16,1,12,14) 141.0967 calculate D2E/DX2 analytically ! ! D25 D(1,3,12,13) 51.7316 calculate D2E/DX2 analytically ! ! D26 D(1,4,5,7) -177.7782 calculate D2E/DX2 analytically ! ! D27 D(1,4,5,8) 35.7918 calculate D2E/DX2 analytically ! ! D28 D(1,4,5,10) -67.325 calculate D2E/DX2 analytically ! ! D29 D(6,4,5,7) -18.0834 calculate D2E/DX2 analytically ! ! D30 D(6,4,5,8) -164.5134 calculate D2E/DX2 analytically ! ! D31 D(6,4,5,10) 92.3697 calculate D2E/DX2 analytically ! ! D32 D(13,4,5,7) -134.0488 calculate D2E/DX2 analytically ! ! D33 D(13,4,5,8) 79.5212 calculate D2E/DX2 analytically ! ! D34 D(13,4,5,10) -23.5957 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,7) -113.6709 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,8) 99.8991 calculate D2E/DX2 analytically ! ! D37 D(16,4,5,10) -3.2177 calculate D2E/DX2 analytically ! ! D38 D(1,4,9,7) 154.974 calculate D2E/DX2 analytically ! ! D39 D(1,4,9,8) 96.0557 calculate D2E/DX2 analytically ! ! D40 D(1,4,9,10) 123.5064 calculate D2E/DX2 analytically ! ! D41 D(6,4,9,7) -82.1862 calculate D2E/DX2 analytically ! ! D42 D(6,4,9,8) -141.1045 calculate D2E/DX2 analytically ! ! D43 D(6,4,9,10) -113.6539 calculate D2E/DX2 analytically ! ! D44 D(13,4,9,7) 177.5656 calculate D2E/DX2 analytically ! ! D45 D(13,4,9,8) 118.6473 calculate D2E/DX2 analytically ! ! D46 D(13,4,9,10) 146.0979 calculate D2E/DX2 analytically ! ! D47 D(16,4,9,7) -156.1413 calculate D2E/DX2 analytically ! ! D48 D(16,4,9,8) 144.9404 calculate D2E/DX2 analytically ! ! D49 D(16,4,9,10) 172.391 calculate D2E/DX2 analytically ! ! D50 D(6,4,12,3) 138.6363 calculate D2E/DX2 analytically ! ! D51 D(6,4,12,8) -138.6406 calculate D2E/DX2 analytically ! ! D52 D(6,4,12,14) -179.9951 calculate D2E/DX2 analytically ! ! D53 D(11,4,12,3) 179.9972 calculate D2E/DX2 analytically ! ! D54 D(11,4,12,8) -97.2796 calculate D2E/DX2 analytically ! ! D55 D(11,4,12,14) -138.6341 calculate D2E/DX2 analytically ! ! D56 D(16,4,12,3) 97.269 calculate D2E/DX2 analytically ! ! D57 D(16,4,12,8) 179.9921 calculate D2E/DX2 analytically ! ! D58 D(16,4,12,14) 138.6377 calculate D2E/DX2 analytically ! ! D59 D(5,4,13,2) -154.9814 calculate D2E/DX2 analytically ! ! D60 D(5,4,13,3) -96.0613 calculate D2E/DX2 analytically ! ! D61 D(5,4,13,15) -123.5011 calculate D2E/DX2 analytically ! ! D62 D(6,4,13,2) 82.1746 calculate D2E/DX2 analytically ! ! D63 D(6,4,13,3) 141.0947 calculate D2E/DX2 analytically ! ! D64 D(6,4,13,15) 113.6549 calculate D2E/DX2 analytically ! ! D65 D(9,4,13,2) -177.583 calculate D2E/DX2 analytically ! ! D66 D(9,4,13,3) -118.6629 calculate D2E/DX2 analytically ! ! D67 D(9,4,13,15) -146.1027 calculate D2E/DX2 analytically ! ! D68 D(11,4,13,2) 156.1245 calculate D2E/DX2 analytically ! ! D69 D(11,4,13,3) -144.9554 calculate D2E/DX2 analytically ! ! D70 D(11,4,13,15) -172.3953 calculate D2E/DX2 analytically ! ! D71 D(13,4,16,1) -51.7308 calculate D2E/DX2 analytically ! ! D72 D(9,5,11,4) -116.2821 calculate D2E/DX2 analytically ! ! D73 D(7,5,12,1) 146.109 calculate D2E/DX2 analytically ! ! D74 D(7,5,12,3) 172.4015 calculate D2E/DX2 analytically ! ! D75 D(7,5,12,13) 123.5198 calculate D2E/DX2 analytically ! ! D76 D(7,5,12,14) -113.6401 calculate D2E/DX2 analytically ! ! D77 D(10,5,12,1) 177.5717 calculate D2E/DX2 analytically ! ! D78 D(10,5,12,3) -156.1358 calculate D2E/DX2 analytically ! ! D79 D(10,5,12,13) 154.9825 calculate D2E/DX2 analytically ! ! D80 D(10,5,12,14) -82.1774 calculate D2E/DX2 analytically ! ! D81 D(11,5,12,1) 118.6527 calculate D2E/DX2 analytically ! ! D82 D(11,5,12,3) 144.9452 calculate D2E/DX2 analytically ! ! D83 D(11,5,12,13) 96.0635 calculate D2E/DX2 analytically ! ! D84 D(11,5,12,14) -141.0964 calculate D2E/DX2 analytically ! ! D85 D(5,8,9,12) 116.2855 calculate D2E/DX2 analytically ! ! D86 D(7,9,12,1) -23.5965 calculate D2E/DX2 analytically ! ! D87 D(7,9,12,3) -3.2192 calculate D2E/DX2 analytically ! ! D88 D(7,9,12,13) -67.3222 calculate D2E/DX2 analytically ! ! D89 D(7,9,12,14) 92.3703 calculate D2E/DX2 analytically ! ! D90 D(10,9,12,1) -134.0422 calculate D2E/DX2 analytically ! ! D91 D(10,9,12,3) -113.6649 calculate D2E/DX2 analytically ! ! D92 D(10,9,12,13) -177.7679 calculate D2E/DX2 analytically ! ! D93 D(10,9,12,14) -18.0755 calculate D2E/DX2 analytically ! ! D94 D(11,9,12,1) 79.528 calculate D2E/DX2 analytically ! ! D95 D(11,9,12,3) 99.9053 calculate D2E/DX2 analytically ! ! D96 D(11,9,12,13) 35.8023 calculate D2E/DX2 analytically ! ! D97 D(11,9,12,14) -164.5052 calculate D2E/DX2 analytically ! ! D98 D(5,12,13,2) 23.5758 calculate D2E/DX2 analytically ! ! D99 D(5,12,13,15) 134.0381 calculate D2E/DX2 analytically ! ! D100 D(5,12,13,16) -79.5392 calculate D2E/DX2 analytically ! ! D101 D(8,12,13,2) 3.1949 calculate D2E/DX2 analytically ! ! D102 D(8,12,13,15) 113.6572 calculate D2E/DX2 analytically ! ! D103 D(8,12,13,16) -99.9202 calculate D2E/DX2 analytically ! ! D104 D(9,12,13,2) 67.3071 calculate D2E/DX2 analytically ! ! D105 D(9,12,13,15) 177.7694 calculate D2E/DX2 analytically ! ! D106 D(9,12,13,16) -35.8079 calculate D2E/DX2 analytically ! ! D107 D(14,12,13,2) -92.385 calculate D2E/DX2 analytically ! ! D108 D(14,12,13,15) 18.0773 calculate D2E/DX2 analytically ! ! D109 D(14,12,13,16) 164.4999 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014685 -2.237613 1.389724 2 1 0 -0.953237 -2.704684 1.337393 3 1 0 -0.015979 -1.209077 1.698191 4 6 0 1.117140 -3.009066 1.735373 5 6 0 2.387884 -2.448521 1.767392 6 1 0 1.035304 -4.078565 1.652120 7 1 0 3.229388 -3.076256 2.003097 8 1 0 2.498445 -1.432467 2.098138 9 6 0 2.731607 -2.087783 -0.190823 10 1 0 3.699582 -1.620812 -0.138511 11 1 0 2.762179 -3.116362 -0.499159 12 6 0 1.629206 -1.316256 -0.536475 13 6 0 0.358369 -1.876665 -0.568403 14 1 0 1.711127 -0.246761 -0.453255 15 1 0 -0.483082 -1.248790 -0.803984 16 1 0 0.247680 -2.892649 -0.899329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075996 0.000000 3 H 1.074233 1.801517 0.000000 4 C 1.389252 2.130140 2.127275 0.000000 5 C 2.412299 3.378402 2.705469 1.389253 0.000000 6 H 2.121230 2.437395 3.056350 1.075851 2.121274 7 H 3.378441 4.251539 3.756559 2.130207 1.075983 8 H 2.705397 3.756511 2.555815 2.127267 1.074236 9 C 3.146783 4.036594 3.448148 2.676844 2.020614 10 H 4.036634 5.000180 4.165141 3.479611 2.457259 11 H 3.448014 4.164939 4.022964 2.776832 2.392354 12 C 2.676905 3.479673 2.777022 2.879081 2.676829 13 C 2.020561 2.457231 2.392334 2.676835 3.146726 14 H 3.199684 4.043097 2.921929 3.573967 3.199534 15 H 2.457214 2.631761 2.545710 3.479600 4.036554 16 H 2.392305 2.545674 3.106612 2.776899 3.448060 6 7 8 9 10 6 H 0.000000 7 H 2.437584 0.000000 8 H 3.056394 1.801486 0.000000 9 C 3.199546 2.457265 2.392309 0.000000 10 H 4.042930 2.631708 2.545742 1.075999 0.000000 11 H 2.921631 2.545816 3.106607 1.074235 1.801517 12 C 3.573935 3.479599 2.776736 1.389251 2.130161 13 C 3.199581 4.036630 3.447851 2.412342 3.378457 14 H 4.424032 4.042874 2.921537 2.121229 2.437424 15 H 4.042965 5.000177 4.164799 3.378477 4.251580 16 H 2.921752 4.165138 4.022795 2.705492 3.756600 11 12 13 14 15 11 H 0.000000 12 C 2.127299 0.000000 13 C 2.705539 1.389282 0.000000 14 H 3.056375 1.075851 2.121273 0.000000 15 H 3.756656 2.130229 1.075996 2.437544 0.000000 16 H 2.555952 2.127274 1.074238 3.056367 1.801493 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977625 1.205772 0.256729 2 1 0 -1.301699 2.125209 -0.198658 3 1 0 -0.823488 1.277677 1.317412 4 6 0 -1.412486 -0.000578 -0.277719 5 6 0 -0.976626 -1.206527 0.256825 6 1 0 -1.804244 -0.000743 -1.279708 7 1 0 -1.299956 -2.126329 -0.198323 8 1 0 -0.822227 -1.278137 1.317493 9 6 0 0.977610 -1.205775 -0.256830 10 1 0 1.301669 -2.125270 0.198458 11 1 0 0.823322 -1.277613 -1.317498 12 6 0 1.412515 0.000530 0.277684 13 6 0 0.976615 1.206568 -0.256701 14 1 0 1.804317 0.000617 1.279655 15 1 0 1.299903 2.126310 0.198629 16 1 0 0.822382 1.278339 -1.317384 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907432 4.0334393 2.4715877 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7575318583 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: chk.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.619322470 A.U. after 1 cycles Convg = 0.7097D-09 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652463. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 6.51D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 7.14D-05 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.66D-08 6.66D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.19D-10 5.49D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 1.11D-11 9.60D-07. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.51D-12 3.52D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.79D-14 7.91D-08. Inverted reduced A of dimension 30 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.98D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-03 1.81D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.19D-05 8.35D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 5.85D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.25D-10 6.85D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.21D-12 3.91D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-14 1.88D-08. Inverted reduced A of dimension 301 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10053 -1.03226 -0.95521 -0.87203 Alpha occ. eigenvalues -- -0.76459 -0.74765 -0.65470 -0.63083 -0.60683 Alpha occ. eigenvalues -- -0.57222 -0.52887 -0.50792 -0.50752 -0.50299 Alpha occ. eigenvalues -- -0.47902 -0.33707 -0.28107 Alpha virt. eigenvalues -- 0.14416 0.20673 0.28003 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32783 0.33095 0.34107 0.37756 0.38022 Alpha virt. eigenvalues -- 0.38456 0.38824 0.41867 0.53029 0.53982 Alpha virt. eigenvalues -- 0.57311 0.57356 0.88002 0.88842 0.89368 Alpha virt. eigenvalues -- 0.93601 0.97945 0.98265 1.06958 1.07132 Alpha virt. eigenvalues -- 1.07491 1.09163 1.12132 1.14692 1.20025 Alpha virt. eigenvalues -- 1.26120 1.28952 1.29576 1.31545 1.33178 Alpha virt. eigenvalues -- 1.34293 1.38373 1.40630 1.41955 1.43380 Alpha virt. eigenvalues -- 1.45975 1.48861 1.61264 1.62744 1.67683 Alpha virt. eigenvalues -- 1.77717 1.95832 2.00058 2.28239 2.30806 Alpha virt. eigenvalues -- 2.75414 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373087 0.387648 0.397086 0.438432 -0.112860 -0.042376 2 H 0.387648 0.471759 -0.024072 -0.044488 0.003386 -0.002378 3 H 0.397086 -0.024072 0.474380 -0.049734 0.000554 0.002274 4 C 0.438432 -0.044488 -0.049734 5.303734 0.438476 0.407687 5 C -0.112860 0.003386 0.000554 0.438476 5.373086 -0.042368 6 H -0.042376 -0.002378 0.002274 0.407687 -0.042368 0.468719 7 H 0.003385 -0.000062 -0.000042 -0.044475 0.387646 -0.002377 8 H 0.000555 -0.000042 0.001855 -0.049738 0.397087 0.002274 9 C -0.018448 0.000187 0.000460 -0.055790 0.093294 0.000216 10 H 0.000187 0.000000 -0.000011 0.001083 -0.010545 -0.000016 11 H 0.000460 -0.000011 -0.000005 -0.006387 -0.020994 0.000398 12 C -0.055784 0.001083 -0.006384 -0.052643 -0.055795 0.000010 13 C 0.093342 -0.010548 -0.020995 -0.055795 -0.018451 0.000217 14 H 0.000217 -0.000016 0.000397 0.000010 0.000216 0.000004 15 H -0.010549 -0.000292 -0.000563 0.001083 0.000187 -0.000016 16 H -0.020997 -0.000563 0.000959 -0.006385 0.000461 0.000398 7 8 9 10 11 12 1 C 0.003385 0.000555 -0.018448 0.000187 0.000460 -0.055784 2 H -0.000062 -0.000042 0.000187 0.000000 -0.000011 0.001083 3 H -0.000042 0.001855 0.000460 -0.000011 -0.000005 -0.006384 4 C -0.044475 -0.049738 -0.055790 0.001083 -0.006387 -0.052643 5 C 0.387646 0.397087 0.093294 -0.010545 -0.020994 -0.055795 6 H -0.002377 0.002274 0.000216 -0.000016 0.000398 0.000010 7 H 0.471739 -0.024075 -0.010545 -0.000292 -0.000563 0.001082 8 H -0.024075 0.474388 -0.020996 -0.000562 0.000959 -0.006387 9 C -0.010545 -0.020996 5.373085 0.387646 0.397085 0.438473 10 H -0.000292 -0.000562 0.387646 0.471754 -0.024073 -0.044485 11 H -0.000563 0.000959 0.397085 -0.024073 0.474380 -0.049731 12 C 0.001082 -0.006387 0.438473 -0.044485 -0.049731 5.303720 13 C 0.000187 0.000461 -0.112849 0.003385 0.000555 0.438441 14 H -0.000016 0.000398 -0.042378 -0.002378 0.002274 0.407687 15 H 0.000000 -0.000011 0.003385 -0.000062 -0.000042 -0.044474 16 H -0.000011 -0.000005 0.000555 -0.000042 0.001855 -0.049738 13 14 15 16 1 C 0.093342 0.000217 -0.010549 -0.020997 2 H -0.010548 -0.000016 -0.000292 -0.000563 3 H -0.020995 0.000397 -0.000563 0.000959 4 C -0.055795 0.000010 0.001083 -0.006385 5 C -0.018451 0.000216 0.000187 0.000461 6 H 0.000217 0.000004 -0.000016 0.000398 7 H 0.000187 -0.000016 0.000000 -0.000011 8 H 0.000461 0.000398 -0.000011 -0.000005 9 C -0.112849 -0.042378 0.003385 0.000555 10 H 0.003385 -0.002378 -0.000062 -0.000042 11 H 0.000555 0.002274 -0.000042 0.001855 12 C 0.438441 0.407687 -0.044474 -0.049738 13 C 5.373076 -0.042372 0.387643 0.397082 14 H -0.042372 0.468729 -0.002377 0.002274 15 H 0.387643 -0.002377 0.471753 -0.024076 16 H 0.397082 0.002274 -0.024076 0.474400 Mulliken atomic charges: 1 1 C -0.433383 2 H 0.218409 3 H 0.223839 4 C -0.225067 5 C -0.433379 6 H 0.207335 7 H 0.218417 8 H 0.223838 9 C -0.433380 10 H 0.218412 11 H 0.223839 12 C -0.225075 13 C -0.433380 14 H 0.207331 15 H 0.218411 16 H 0.223834 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008864 4 C -0.017732 5 C 0.008876 9 C 0.008871 12 C -0.017744 13 C 0.008865 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.084181 2 H 0.018009 3 H -0.009713 4 C -0.212402 5 C 0.084148 6 H 0.027451 7 H 0.018036 8 H -0.009713 9 C 0.084195 10 H 0.018020 11 H -0.009713 12 C -0.212415 13 C 0.084183 14 H 0.027445 15 H 0.018014 16 H -0.009724 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092477 2 H 0.000000 3 H 0.000000 4 C -0.184951 5 C 0.092470 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.092502 10 H 0.000000 11 H 0.000000 12 C -0.184970 13 C 0.092473 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8976 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.0001 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3751 YY= -35.6418 ZZ= -36.8763 XY= -0.0037 XZ= 2.0254 YZ= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4107 YY= 3.3226 ZZ= 2.0881 XY= -0.0037 XZ= 2.0254 YZ= 0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0008 YYY= -0.0013 ZZZ= -0.0001 XYY= -0.0003 XXY= -0.0001 XXZ= 0.0002 XZZ= -0.0002 YZZ= 0.0003 YYZ= 0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6689 YYYY= -308.2085 ZZZZ= -86.4986 XXXY= -0.0255 XXXZ= 13.2372 YYYX= -0.0060 YYYZ= 0.0044 ZZZX= 2.6551 ZZZY= 0.0015 XXYY= -111.4834 XXZZ= -73.4670 YYZZ= -68.8256 XXYZ= 0.0016 YYXZ= 4.0260 ZZXY= -0.0018 N-N= 2.317575318583D+02 E-N=-1.001855855994D+03 KE= 2.312266725337D+02 Exact polarizability: 64.160 -0.004 70.942 5.800 0.002 49.765 Approx polarizability: 63.865 -0.003 69.194 7.397 0.003 45.877 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.9365 -1.3903 0.0002 0.0006 0.0008 1.5494 Low frequencies --- 2.5968 209.5447 395.9286 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -817.9365 209.5447 395.9286 Red. masses -- 9.8856 2.2191 6.7649 Frc consts -- 3.8966 0.0574 0.6248 IR Inten -- 5.8521 1.5754 0.0000 Raman Activ -- 0.0000 0.0000 16.9313 Depolar (P) -- 0.2646 0.4330 0.3834 Depolar (U) -- 0.4184 0.6044 0.5543 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 0.07 -0.06 0.04 -0.03 0.15 0.33 0.00 -0.04 2 1 0.00 -0.02 0.04 0.02 0.05 0.33 0.25 -0.01 -0.02 3 1 -0.20 0.05 0.05 0.16 -0.20 0.15 0.16 0.02 -0.01 4 6 0.00 -0.13 0.00 0.00 0.06 0.00 0.20 0.00 -0.01 5 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 0.33 0.00 -0.04 6 1 0.00 -0.05 0.00 0.00 0.21 0.00 0.26 0.00 -0.04 7 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 0.25 0.01 -0.02 8 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 0.16 -0.02 -0.01 9 6 0.43 0.07 -0.06 0.04 -0.03 0.15 -0.33 0.00 0.04 10 1 0.00 -0.02 0.04 0.02 0.05 0.33 -0.25 0.01 0.02 11 1 -0.20 0.05 0.05 0.16 -0.20 0.15 -0.16 -0.02 0.01 12 6 0.00 -0.13 0.00 0.00 0.06 0.00 -0.20 0.00 0.01 13 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 -0.33 0.00 0.04 14 1 0.00 -0.05 0.00 0.00 0.21 0.00 -0.26 0.00 0.04 15 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 -0.25 -0.01 0.02 16 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 -0.16 0.02 0.01 4 5 6 A A A Frequencies -- 419.1725 422.0395 497.0959 Red. masses -- 4.3762 1.9980 1.8039 Frc consts -- 0.4530 0.2097 0.2626 IR Inten -- 0.0000 6.3566 0.0000 Raman Activ -- 17.2248 0.0001 3.8802 Depolar (P) -- 0.7500 0.7457 0.5426 Depolar (U) -- 0.8571 0.8544 0.7035 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 2 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 3 1 -0.26 0.23 0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 4 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 5 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 6 1 0.00 0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 7 1 0.16 0.14 0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 8 1 0.26 0.23 -0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 9 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 10 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 11 1 0.26 -0.23 -0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 12 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 13 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 14 1 0.00 -0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 15 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 16 1 -0.26 -0.23 0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 7 8 9 A A A Frequencies -- 528.0723 574.7732 876.1823 Red. masses -- 1.5776 2.6372 1.6029 Frc consts -- 0.2592 0.5133 0.7250 IR Inten -- 1.2910 0.0000 171.6728 Raman Activ -- 0.0000 36.1994 0.0001 Depolar (P) -- 0.7307 0.7495 0.7303 Depolar (U) -- 0.8444 0.8568 0.8441 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.07 0.00 -0.06 0.05 0.09 0.04 -0.02 0.01 2 1 0.00 -0.03 -0.24 -0.06 -0.01 -0.02 0.36 0.03 -0.11 3 1 -0.19 0.27 0.01 -0.11 0.11 0.09 -0.14 0.03 0.03 4 6 0.10 0.00 0.05 0.22 0.00 0.02 -0.15 0.00 0.02 5 6 -0.05 -0.07 0.00 -0.06 -0.05 0.09 0.04 0.02 0.01 6 1 0.36 0.00 -0.06 0.58 0.00 -0.13 0.33 0.00 -0.18 7 1 0.00 0.03 -0.24 -0.06 0.01 -0.02 0.36 -0.03 -0.11 8 1 -0.19 -0.27 0.01 -0.11 -0.11 0.09 -0.14 -0.03 0.03 9 6 -0.05 0.07 0.00 0.06 -0.05 -0.09 0.04 -0.02 0.01 10 1 0.00 -0.03 -0.24 0.06 0.01 0.02 0.36 0.03 -0.11 11 1 -0.19 0.27 0.01 0.11 -0.11 -0.09 -0.14 0.03 0.03 12 6 0.10 0.00 0.05 -0.22 0.00 -0.02 -0.15 0.00 0.02 13 6 -0.05 -0.07 0.00 0.06 0.05 -0.09 0.04 0.02 0.01 14 1 0.36 0.00 -0.06 -0.58 0.00 0.13 0.33 0.00 -0.18 15 1 0.00 0.03 -0.24 0.06 -0.01 0.02 0.36 -0.03 -0.11 16 1 -0.19 -0.27 0.01 0.11 0.11 -0.09 -0.14 -0.03 0.03 10 11 12 A A A Frequencies -- 876.6557 905.1883 909.6316 Red. masses -- 1.3912 1.1815 1.1447 Frc consts -- 0.6299 0.5704 0.5580 IR Inten -- 0.0018 30.2003 0.0003 Raman Activ -- 9.7538 0.0000 0.7406 Depolar (P) -- 0.7223 0.6490 0.7500 Depolar (U) -- 0.8388 0.7872 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.02 -0.02 0.04 0.01 0.02 -0.03 0.04 2 1 -0.31 0.02 0.16 -0.42 -0.02 0.17 0.21 -0.11 -0.25 3 1 0.14 -0.06 -0.04 -0.18 -0.03 0.05 -0.29 0.20 0.07 4 6 0.11 0.00 -0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 5 6 -0.01 -0.04 -0.02 0.02 0.04 -0.01 -0.02 -0.03 -0.04 6 1 -0.41 0.00 0.16 0.00 -0.11 0.00 0.00 0.06 0.00 7 1 -0.31 -0.02 0.16 0.42 -0.02 -0.17 -0.21 -0.11 0.25 8 1 0.14 0.06 -0.04 0.18 -0.03 -0.05 0.29 0.20 -0.07 9 6 0.01 -0.04 0.02 -0.02 0.04 0.01 -0.02 0.03 -0.04 10 1 0.31 -0.02 -0.16 -0.42 -0.02 0.17 -0.21 0.11 0.26 11 1 -0.14 0.06 0.04 -0.18 -0.03 0.05 0.29 -0.20 -0.07 12 6 -0.11 0.00 0.05 0.00 -0.06 0.00 0.00 0.02 0.00 13 6 0.01 0.04 0.02 0.02 0.04 -0.01 0.02 0.03 0.04 14 1 0.42 0.00 -0.16 0.00 -0.11 0.00 0.00 -0.06 0.00 15 1 0.31 0.02 -0.16 0.42 -0.02 -0.17 0.21 0.11 -0.26 16 1 -0.14 -0.06 0.04 0.18 -0.03 -0.05 -0.29 -0.20 0.07 13 14 15 A A A Frequencies -- 1019.1396 1087.1782 1097.1362 Red. masses -- 1.2972 1.9466 1.2732 Frc consts -- 0.7938 1.3556 0.9030 IR Inten -- 3.4839 0.0000 38.4261 Raman Activ -- 0.0000 36.3728 0.0000 Depolar (P) -- 0.3586 0.1282 0.3049 Depolar (U) -- 0.5279 0.2272 0.4674 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.08 0.03 0.12 -0.02 0.01 -0.06 0.02 2 1 0.02 -0.15 -0.23 -0.14 0.22 0.28 0.12 -0.14 -0.20 3 1 -0.24 0.29 0.10 -0.02 -0.09 0.01 -0.25 0.08 0.05 4 6 0.00 -0.02 0.00 -0.10 0.00 0.00 0.04 0.00 -0.03 5 6 0.00 -0.01 -0.08 0.03 -0.12 -0.02 0.01 0.06 0.02 6 1 0.00 0.20 0.00 0.33 0.00 -0.19 -0.42 0.00 0.16 7 1 -0.02 -0.15 0.23 -0.14 -0.22 0.28 0.12 0.14 -0.20 8 1 0.24 0.29 -0.10 -0.02 0.09 0.01 -0.24 -0.08 0.05 9 6 0.00 -0.01 0.08 -0.03 -0.12 0.02 0.01 -0.06 0.02 10 1 0.02 -0.15 -0.23 0.14 -0.22 -0.28 0.12 -0.14 -0.20 11 1 -0.24 0.29 0.10 0.02 0.09 -0.01 -0.25 0.08 0.05 12 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.04 0.00 -0.03 13 6 0.00 -0.01 -0.08 -0.03 0.12 0.02 0.01 0.06 0.02 14 1 0.00 0.20 0.00 -0.33 0.00 0.19 -0.42 0.00 0.16 15 1 -0.02 -0.15 0.23 0.14 0.22 -0.28 0.12 0.14 -0.20 16 1 0.24 0.29 -0.10 0.02 -0.09 -0.01 -0.25 -0.08 0.05 16 17 18 A A A Frequencies -- 1107.4051 1135.3579 1137.2573 Red. masses -- 1.0524 1.7026 1.0261 Frc consts -- 0.7604 1.2931 0.7819 IR Inten -- 0.0000 4.2927 2.7754 Raman Activ -- 3.5576 0.0000 0.0000 Depolar (P) -- 0.7500 0.4408 0.6551 Depolar (U) -- 0.8571 0.6119 0.7916 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.03 -0.02 0.11 0.02 0.01 -0.01 -0.01 2 1 0.26 0.16 0.10 0.31 0.26 0.09 -0.24 -0.12 -0.06 3 1 -0.23 -0.25 0.02 -0.04 -0.02 0.04 0.35 0.18 -0.08 4 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 5 6 0.01 0.01 0.03 -0.02 -0.11 0.02 -0.01 -0.01 0.01 6 1 0.00 -0.26 0.00 -0.32 0.00 0.06 0.00 0.16 0.00 7 1 -0.26 0.16 -0.10 0.32 -0.27 0.10 0.24 -0.12 0.05 8 1 0.23 -0.25 -0.02 -0.04 0.02 0.04 -0.35 0.18 0.08 9 6 0.01 -0.01 0.03 -0.02 0.11 0.02 0.01 -0.01 -0.01 10 1 -0.26 -0.16 -0.10 0.31 0.26 0.09 -0.24 -0.12 -0.06 11 1 0.23 0.25 -0.02 -0.04 -0.02 0.04 0.35 0.18 -0.08 12 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 13 6 -0.01 -0.01 -0.03 -0.02 -0.11 0.02 -0.01 -0.01 0.01 14 1 0.00 0.26 0.00 -0.32 0.00 0.06 0.00 0.16 0.00 15 1 0.26 -0.16 0.10 0.32 -0.27 0.10 0.24 -0.12 0.05 16 1 -0.23 0.25 0.02 -0.04 0.02 0.04 -0.35 0.18 0.08 19 20 21 A A A Frequencies -- 1164.9045 1221.9368 1247.2962 Red. masses -- 1.2573 1.1709 1.2330 Frc consts -- 1.0052 1.0301 1.1302 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9727 12.5773 7.7145 Depolar (P) -- 0.6643 0.0861 0.7500 Depolar (U) -- 0.7983 0.1585 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 0.07 0.01 -0.02 2 1 0.40 0.20 0.00 -0.04 -0.02 -0.01 -0.34 -0.06 0.09 3 1 0.16 0.01 -0.01 0.43 -0.03 -0.12 -0.33 -0.05 0.05 4 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 5 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 -0.07 0.01 0.02 6 1 -0.20 0.00 0.04 0.28 0.00 -0.07 0.00 -0.01 0.00 7 1 0.40 -0.20 0.00 -0.04 0.02 -0.01 0.34 -0.06 -0.09 8 1 0.16 -0.01 -0.01 0.43 0.03 -0.12 0.33 -0.05 -0.05 9 6 0.03 -0.06 -0.02 0.03 0.03 0.04 -0.07 -0.01 0.02 10 1 -0.40 -0.20 0.00 0.04 0.02 0.01 0.34 0.06 -0.09 11 1 -0.16 -0.01 0.01 -0.43 0.03 0.12 0.33 0.05 -0.05 12 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 13 6 0.03 0.06 -0.02 0.03 -0.03 0.04 0.07 -0.01 -0.02 14 1 0.20 0.00 -0.04 -0.28 0.00 0.07 0.00 0.01 0.00 15 1 -0.40 0.20 0.00 0.04 -0.02 0.01 -0.34 0.06 0.09 16 1 -0.16 0.01 0.01 -0.43 -0.03 0.12 -0.33 0.05 0.05 22 23 24 A A A Frequencies -- 1267.0845 1367.8360 1391.5571 Red. masses -- 1.3423 1.4596 1.8723 Frc consts -- 1.2697 1.6089 2.1361 IR Inten -- 6.2025 2.9384 0.0000 Raman Activ -- 0.0000 0.0000 23.8815 Depolar (P) -- 0.7494 0.6466 0.2106 Depolar (U) -- 0.8568 0.7854 0.3479 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 2 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 3 1 -0.40 -0.08 0.06 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 4 6 -0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 0.14 5 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 6 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 7 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 8 1 -0.40 0.08 0.06 0.19 -0.19 0.02 -0.19 0.39 -0.03 9 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 10 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 11 1 -0.40 -0.08 0.06 -0.19 -0.19 -0.02 0.19 0.39 0.03 12 6 -0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 13 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 14 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 15 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 16 1 -0.40 0.08 0.06 0.19 -0.19 0.02 0.19 -0.39 0.03 25 26 27 A A A Frequencies -- 1411.8734 1414.4129 1575.2179 Red. masses -- 1.3654 1.9622 1.4006 Frc consts -- 1.6037 2.3128 2.0477 IR Inten -- 0.0000 1.1729 4.9120 Raman Activ -- 26.1184 0.0000 0.0000 Depolar (P) -- 0.7500 0.3025 0.2348 Depolar (U) -- 0.8571 0.4645 0.3802 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 -0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 2 1 0.04 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 3 1 -0.07 -0.20 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 4 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 5 6 0.03 -0.05 0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 6 1 0.00 0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 7 1 -0.04 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 8 1 0.07 -0.20 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 9 6 0.03 0.05 0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 10 1 -0.04 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 11 1 0.07 0.20 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 12 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 13 6 -0.03 0.05 -0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 14 1 0.00 -0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 15 1 0.04 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 16 1 -0.07 0.20 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 28 29 30 A A A Frequencies -- 1605.9472 1677.7055 1679.4493 Red. masses -- 1.2441 1.4323 1.2232 Frc consts -- 1.8904 2.3752 2.0327 IR Inten -- 0.0000 0.1979 11.5279 Raman Activ -- 18.3205 0.0000 0.0000 Depolar (P) -- 0.7500 0.7436 0.7499 Depolar (U) -- 0.8571 0.8530 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.01 -0.07 -0.03 -0.01 -0.06 -0.03 2 1 0.07 0.19 0.29 -0.01 0.08 0.29 0.07 0.15 0.32 3 1 -0.08 0.26 -0.02 -0.11 0.34 -0.03 -0.07 0.33 -0.05 4 6 0.00 -0.10 0.00 0.00 0.09 0.00 0.02 0.00 0.02 5 6 0.00 0.00 0.02 -0.01 -0.07 0.03 -0.01 0.06 -0.03 6 1 0.00 0.30 0.00 0.00 -0.21 0.00 0.01 0.00 0.03 7 1 -0.07 0.19 -0.29 0.01 0.08 -0.29 0.07 -0.15 0.32 8 1 0.08 0.26 0.02 0.11 0.34 0.03 -0.07 -0.33 -0.05 9 6 0.00 0.00 0.02 0.01 -0.07 -0.03 -0.01 -0.06 -0.03 10 1 -0.07 -0.19 -0.29 -0.01 0.08 0.29 0.07 0.15 0.32 11 1 0.08 -0.26 0.02 -0.11 0.34 -0.03 -0.07 0.33 -0.05 12 6 0.00 0.10 0.00 0.00 0.09 0.00 0.02 0.00 0.02 13 6 0.00 0.00 -0.02 -0.01 -0.07 0.03 -0.01 0.06 -0.03 14 1 0.00 -0.30 0.00 0.00 -0.21 0.00 0.01 0.00 0.03 15 1 0.07 -0.19 0.29 0.01 0.08 -0.29 0.07 -0.15 0.32 16 1 -0.08 -0.26 -0.02 0.11 0.34 0.03 -0.07 -0.33 -0.05 31 32 33 A A A Frequencies -- 1680.6921 1732.0049 3299.2023 Red. masses -- 1.2186 2.5169 1.0604 Frc consts -- 2.0280 4.4485 6.8008 IR Inten -- 0.0000 0.0000 18.9723 Raman Activ -- 18.7486 3.3385 0.0536 Depolar (P) -- 0.7470 0.7500 0.6935 Depolar (U) -- 0.8552 0.8571 0.8190 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.03 -0.02 -0.12 -0.03 0.00 0.03 0.01 2 1 -0.06 -0.15 -0.33 0.03 0.02 0.22 0.11 -0.33 0.17 3 1 0.07 -0.32 0.05 -0.04 0.32 -0.06 -0.05 -0.01 -0.26 4 6 -0.02 0.00 -0.02 0.00 0.20 0.00 0.01 0.00 0.02 5 6 0.01 -0.06 0.03 0.02 -0.11 0.03 0.00 -0.03 0.01 6 1 -0.02 0.00 -0.03 0.00 -0.34 0.00 -0.10 0.00 -0.26 7 1 -0.06 0.15 -0.33 -0.03 0.02 -0.22 0.10 0.31 0.16 8 1 0.07 0.32 0.05 0.04 0.32 0.06 -0.04 0.01 -0.24 9 6 -0.01 -0.06 -0.03 0.02 0.11 0.03 0.00 0.03 0.01 10 1 0.06 0.15 0.33 -0.03 -0.02 -0.22 0.11 -0.31 0.16 11 1 -0.07 0.32 -0.05 0.04 -0.32 0.06 -0.04 -0.01 -0.25 12 6 0.02 0.00 0.02 0.00 -0.20 0.00 0.01 0.00 0.02 13 6 -0.01 0.06 -0.03 -0.02 0.11 -0.03 0.00 -0.03 0.01 14 1 0.02 0.00 0.03 0.00 0.34 0.00 -0.11 0.00 -0.26 15 1 0.06 -0.15 0.33 0.03 -0.02 0.22 0.11 0.33 0.17 16 1 -0.07 -0.32 -0.05 -0.04 -0.32 -0.06 -0.05 0.01 -0.27 34 35 36 A A A Frequencies -- 3299.6980 3303.9974 3306.0622 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7926 6.8396 6.8074 IR Inten -- 0.0201 0.0024 42.1524 Raman Activ -- 48.6600 148.8703 0.0066 Depolar (P) -- 0.7499 0.2695 0.3632 Depolar (U) -- 0.8571 0.4246 0.5328 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 2 1 0.11 -0.31 0.16 -0.10 0.30 -0.15 -0.11 0.31 -0.16 3 1 -0.05 -0.01 -0.31 0.04 0.01 0.23 0.05 0.02 0.33 4 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 5 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 6 1 0.00 0.00 0.01 0.14 0.00 0.36 0.00 0.00 0.00 7 1 -0.11 -0.33 -0.17 -0.10 -0.29 -0.15 0.11 0.31 0.16 8 1 0.05 -0.01 0.33 0.04 -0.01 0.23 -0.06 0.02 -0.34 9 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 10 1 -0.11 0.33 -0.17 0.10 -0.29 0.15 -0.11 0.31 -0.16 11 1 0.06 0.01 0.33 -0.04 -0.01 -0.22 0.06 0.02 0.33 12 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 13 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 14 1 0.00 0.00 0.01 -0.14 0.00 -0.36 0.00 0.00 0.00 15 1 0.11 0.31 0.16 0.10 0.30 0.15 0.11 0.31 0.16 16 1 -0.05 0.01 -0.31 -0.04 0.01 -0.23 -0.05 0.02 -0.33 37 38 39 A A A Frequencies -- 3316.8876 3319.4738 3372.5291 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0506 7.0348 7.4695 IR Inten -- 26.5895 0.0001 6.2277 Raman Activ -- 0.0004 320.2822 0.0022 Depolar (P) -- 0.2866 0.1412 0.7384 Depolar (U) -- 0.4455 0.2474 0.8495 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 0.02 -0.04 2 1 0.02 -0.07 0.04 0.04 -0.12 0.06 0.10 -0.29 0.14 3 1 -0.04 -0.01 -0.21 -0.04 -0.02 -0.26 0.06 0.03 0.36 4 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 5 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 0.02 0.04 6 1 0.23 0.00 0.58 0.21 0.00 0.52 0.00 0.00 0.00 7 1 0.02 0.07 0.04 0.04 0.12 0.06 -0.10 -0.29 -0.14 8 1 -0.04 0.01 -0.21 -0.04 0.01 -0.26 -0.06 0.03 -0.36 9 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 0.02 -0.04 10 1 0.02 -0.07 0.04 -0.04 0.12 -0.06 0.10 -0.29 0.14 11 1 -0.04 -0.01 -0.21 0.04 0.01 0.26 0.06 0.03 0.36 12 6 -0.02 0.00 -0.05 0.02 0.00 0.04 0.00 0.00 0.00 13 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 0.02 0.04 14 1 0.23 0.00 0.58 -0.21 0.00 -0.52 0.00 0.00 0.00 15 1 0.02 0.07 0.04 -0.04 -0.12 -0.06 -0.10 -0.29 -0.14 16 1 -0.04 0.01 -0.21 0.04 -0.01 0.26 -0.06 0.03 -0.36 40 41 42 A A A Frequencies -- 3378.1576 3378.5178 3383.0351 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4940 7.4890 7.4996 IR Inten -- 0.0011 0.0004 43.2896 Raman Activ -- 124.7541 93.1887 0.0036 Depolar (P) -- 0.6440 0.7499 0.6366 Depolar (U) -- 0.7835 0.8571 0.7779 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 2 1 0.10 -0.29 0.14 0.09 -0.27 0.13 -0.09 0.27 -0.13 3 1 0.06 0.03 0.35 0.06 0.03 0.37 -0.06 -0.03 -0.36 4 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 5 6 -0.01 -0.02 -0.04 0.01 0.02 0.04 0.01 0.02 0.04 6 1 0.06 0.00 0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 7 1 0.09 0.28 0.13 -0.10 -0.29 -0.14 -0.09 -0.27 -0.13 8 1 0.06 -0.03 0.34 -0.06 0.03 -0.38 -0.06 0.03 -0.37 9 6 0.01 -0.02 0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 10 1 -0.10 0.29 -0.14 -0.09 0.27 -0.13 -0.09 0.27 -0.13 11 1 -0.06 -0.03 -0.36 -0.05 -0.03 -0.36 -0.06 -0.03 -0.36 12 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 13 6 0.01 0.02 0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 14 1 -0.06 0.00 -0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 15 1 -0.09 -0.28 -0.13 0.10 0.28 0.14 -0.09 -0.27 -0.13 16 1 -0.06 0.03 -0.34 0.06 -0.03 0.38 -0.06 0.03 -0.36 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.12615 447.44474 730.19509 X 0.99990 -0.00026 0.01382 Y 0.00026 1.00000 0.00000 Z -0.01382 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19357 0.11862 Rotational constants (GHZ): 4.59074 4.03344 2.47159 1 imaginary frequencies ignored. Zero-point vibrational energy 400708.5 (Joules/Mol) 95.77164 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.49 569.65 603.10 607.22 715.21 (Kelvin) 759.78 826.97 1260.63 1261.31 1302.36 1308.76 1466.31 1564.21 1578.53 1593.31 1633.52 1636.26 1676.04 1758.09 1794.58 1823.05 1968.01 2002.14 2031.37 2035.02 2266.38 2310.60 2413.84 2416.35 2418.14 2491.97 4746.81 4747.52 4753.71 4756.68 4772.26 4775.98 4852.31 4860.41 4860.93 4867.43 Zero-point correction= 0.152622 (Hartree/Particle) Thermal correction to Energy= 0.157981 Thermal correction to Enthalpy= 0.158926 Thermal correction to Gibbs Free Energy= 0.124116 Sum of electronic and zero-point Energies= -231.466701 Sum of electronic and thermal Energies= -231.461341 Sum of electronic and thermal Enthalpies= -231.460397 Sum of electronic and thermal Free Energies= -231.495207 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.849 73.263 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.357 14.887 7.779 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.814350D-57 -57.089189 -131.452716 Total V=0 0.129368D+14 13.111828 30.191100 Vib (Bot) 0.217176D-69 -69.663188 -160.405418 Vib (Bot) 1 0.948020D+00 -0.023183 -0.053380 Vib (Bot) 2 0.451511D+00 -0.345332 -0.795156 Vib (Bot) 3 0.419160D+00 -0.377620 -0.869502 Vib (Bot) 4 0.415400D+00 -0.381533 -0.878512 Vib (Bot) 5 0.331478D+00 -0.479546 -1.104194 Vib (Bot) 6 0.303398D+00 -0.517988 -1.192711 Vib (Bot) 7 0.266503D+00 -0.574297 -1.322368 Vib (V=0) 0.345008D+01 0.537829 1.238398 Vib (V=0) 1 0.157179D+01 0.196395 0.452217 Vib (V=0) 2 0.117369D+01 0.069554 0.160155 Vib (V=0) 3 0.115245D+01 0.061623 0.141893 Vib (V=0) 4 0.115004D+01 0.060715 0.139800 Vib (V=0) 5 0.109990D+01 0.041352 0.095217 Vib (V=0) 6 0.108485D+01 0.035370 0.081442 Vib (V=0) 7 0.106659D+01 0.027997 0.064467 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128293D+06 5.108202 11.762069 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008939 0.000003657 -0.000026970 2 1 0.000000819 0.000007091 0.000000692 3 1 -0.000004121 0.000003424 0.000001832 4 6 0.000017684 -0.000003788 0.000006040 5 6 -0.000005343 0.000003022 -0.000008263 6 1 0.000005281 0.000000864 0.000002934 7 1 0.000000733 -0.000006755 -0.000001233 8 1 0.000001868 -0.000000432 0.000006953 9 6 0.000001256 0.000005869 0.000006112 10 1 -0.000004619 -0.000005374 -0.000001909 11 1 0.000002100 -0.000000467 -0.000002088 12 6 -0.000013290 0.000000780 0.000004341 13 6 0.000004165 -0.000007915 0.000016753 14 1 -0.000001538 -0.000000173 -0.000000412 15 1 0.000008032 0.000001270 -0.000002259 16 1 -0.000004090 -0.000001073 -0.000002525 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026970 RMS 0.000006925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011823 RMS 0.000001667 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02906 0.00162 0.00600 0.00601 0.00630 Eigenvalues --- 0.00774 0.00813 0.00881 0.01221 0.01372 Eigenvalues --- 0.01512 0.01623 0.01636 0.01644 0.01731 Eigenvalues --- 0.01981 0.02028 0.02181 0.02330 0.02520 Eigenvalues --- 0.02942 0.03316 0.03756 0.04686 0.06354 Eigenvalues --- 0.06541 0.06802 0.08433 0.20350 0.23355 Eigenvalues --- 0.24013 0.25623 0.26219 0.26928 0.27651 Eigenvalues --- 0.28063 0.29713 0.31527 0.32554 0.32815 Eigenvalues --- 0.38942 0.39028 Eigenvectors required to have negative eigenvalues: R20 R5 R21 R24 R8 1 -0.30987 0.30681 -0.20278 -0.20278 0.20029 R6 R10 R7 R22 R25 1 0.20028 0.12432 0.12431 -0.12293 -0.12293 Angle between quadratic step and forces= 66.95 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006050 RMS(Int)= 0.00000001 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 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R2 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R3 2.62531 0.00001 0.00000 0.00003 0.00003 2.62534 R4 5.05862 0.00000 0.00000 -0.00027 -0.00027 5.05834 R5 3.81831 0.00000 0.00000 -0.00024 -0.00024 3.81806 R6 4.64346 0.00000 0.00000 -0.00015 -0.00015 4.64331 R7 4.52080 0.00000 0.00000 -0.00010 -0.00010 4.52070 R8 4.64349 0.00000 0.00000 -0.00018 -0.00018 4.64331 R9 5.24781 0.00000 0.00000 -0.00028 -0.00028 5.24753 R10 4.52086 0.00000 0.00000 -0.00016 -0.00016 4.52070 R11 2.62531 0.00000 0.00000 0.00003 0.00003 2.62534 R12 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R13 5.05850 0.00000 0.00000 -0.00016 -0.00016 5.05834 R14 5.24745 0.00000 0.00000 0.00008 0.00008 5.24753 R15 5.44067 0.00000 0.00000 -0.00013 -0.00013 5.44054 R16 5.05849 0.00000 0.00000 -0.00014 -0.00014 5.05834 R17 5.24758 0.00000 0.00000 -0.00005 -0.00005 5.24753 R18 2.03331 0.00000 0.00000 0.00002 0.00002 2.03333 R19 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R20 3.81841 0.00000 0.00000 -0.00034 -0.00034 3.81806 R21 4.64355 0.00000 0.00000 -0.00024 -0.00024 4.64331 R22 4.52089 0.00000 0.00000 -0.00019 -0.00019 4.52070 R23 5.05847 0.00000 0.00000 -0.00013 -0.00013 5.05834 R24 4.64356 0.00000 0.00000 -0.00025 -0.00025 4.64331 R25 4.52081 0.00000 0.00000 -0.00011 -0.00011 4.52070 R26 5.24727 0.00000 0.00000 0.00026 0.00026 5.24753 R27 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R28 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R29 2.62530 0.00000 0.00000 0.00003 0.00003 2.62534 R30 2.62536 -0.00001 0.00000 -0.00003 -0.00003 2.62534 R31 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R32 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R33 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 A1 1.98658 0.00000 0.00000 -0.00006 -0.00006 1.98651 A2 2.07706 0.00000 0.00000 0.00002 0.00002 2.07707 A3 2.28758 0.00000 0.00000 0.00006 0.00006 2.28763 A4 1.51981 0.00000 0.00000 0.00000 0.00000 1.51981 A5 1.49294 0.00000 0.00000 0.00004 0.00004 1.49297 A6 2.07475 0.00000 0.00000 0.00000 0.00000 2.07474 A7 1.43566 0.00000 0.00000 0.00002 0.00002 1.43568 A8 2.14088 0.00000 0.00000 0.00004 0.00004 2.14092 A9 2.22224 0.00000 0.00000 0.00003 0.00003 2.22228 A10 0.85167 0.00000 0.00000 0.00001 0.00001 0.85169 A11 0.85925 0.00000 0.00000 0.00005 0.00005 0.85930 A12 0.76075 0.00000 0.00000 0.00002 0.00002 0.76077 A13 2.10313 0.00000 0.00000 0.00001 0.00001 2.10314 A14 2.06281 0.00000 0.00000 0.00001 0.00001 2.06283 A15 1.67948 0.00000 0.00000 -0.00004 -0.00004 1.67943 A16 1.86645 0.00000 0.00000 -0.00004 -0.00004 1.86640 A17 2.06288 0.00000 0.00000 -0.00005 -0.00005 2.06283 A18 1.67943 0.00000 0.00000 0.00000 0.00000 1.67943 A19 1.86643 0.00000 0.00000 -0.00003 -0.00003 1.86640 A20 1.90957 0.00000 0.00000 0.00005 0.00005 1.90962 A21 1.51515 0.00000 0.00000 0.00005 0.00005 1.51520 A22 2.13763 0.00000 0.00000 0.00004 0.00004 2.13767 A23 1.90962 0.00000 0.00000 0.00000 0.00000 1.90962 A24 1.51521 0.00000 0.00000 0.00000 0.00000 1.51520 A25 0.93486 0.00000 0.00000 0.00003 0.00003 0.93489 A26 1.03757 0.00000 0.00000 0.00004 0.00004 1.03761 A27 0.77040 0.00000 0.00000 0.00000 0.00000 0.77041 A28 1.03760 0.00000 0.00000 0.00001 0.00001 1.03761 A29 0.95649 0.00000 0.00000 0.00002 0.00002 0.95651 A30 0.77039 0.00000 0.00000 0.00002 0.00002 0.77041 A31 2.07718 0.00000 0.00000 -0.00010 -0.00010 2.07707 A32 2.07473 0.00000 0.00000 0.00002 0.00002 2.07474 A33 2.22220 0.00000 0.00000 0.00008 0.00008 2.22228 A34 1.98654 0.00000 0.00000 -0.00003 -0.00003 1.98651 A35 1.51972 0.00000 0.00000 0.00009 0.00009 1.51981 A36 1.49304 0.00000 0.00000 -0.00006 -0.00006 1.49297 A37 2.28759 0.00000 0.00000 0.00004 0.00004 2.28763 A38 1.43565 0.00000 0.00000 0.00003 0.00003 1.43568 A39 2.14080 0.00000 0.00000 0.00012 0.00012 2.14092 A40 0.76075 0.00000 0.00000 0.00002 0.00002 0.76077 A41 0.85165 0.00000 0.00000 0.00003 0.00003 0.85169 A42 0.85927 0.00000 0.00000 0.00003 0.00003 0.85930 A43 0.85167 0.00000 0.00000 0.00002 0.00002 0.85169 A44 0.85926 0.00000 0.00000 0.00004 0.00004 0.85930 A45 2.28757 0.00000 0.00000 0.00006 0.00006 2.28763 A46 0.76074 0.00000 0.00000 0.00003 0.00003 0.76077 A47 1.51971 0.00000 0.00000 0.00010 0.00010 1.51981 A48 1.43572 0.00000 0.00000 -0.00003 -0.00003 1.43568 A49 2.22218 0.00000 0.00000 0.00010 0.00010 2.22228 A50 1.49300 0.00000 0.00000 -0.00003 -0.00003 1.49297 A51 2.14086 0.00000 0.00000 0.00006 0.00006 2.14092 A52 1.98657 0.00000 0.00000 -0.00006 -0.00006 1.98651 A53 2.07709 0.00000 0.00000 -0.00001 -0.00001 2.07707 A54 2.07478 0.00000 0.00000 -0.00004 -0.00004 2.07474 A55 0.93484 0.00000 0.00000 0.00006 0.00006 0.93489 A56 1.03755 0.00000 0.00000 0.00006 0.00006 1.03761 A57 1.67943 0.00000 0.00000 0.00000 0.00000 1.67943 A58 1.90966 0.00000 0.00000 -0.00004 -0.00004 1.90962 A59 0.77037 0.00000 0.00000 0.00004 0.00004 0.77041 A60 1.03753 0.00000 0.00000 0.00008 0.00008 1.03761 A61 0.95643 0.00000 0.00000 0.00008 0.00008 0.95651 A62 1.86641 0.00000 0.00000 0.00000 0.00000 1.86640 A63 1.51527 0.00000 0.00000 -0.00007 -0.00007 1.51520 A64 0.77040 0.00000 0.00000 0.00000 0.00000 0.77041 A65 2.13767 0.00000 0.00000 -0.00001 -0.00001 2.13767 A66 1.67943 0.00000 0.00000 0.00001 0.00001 1.67943 A67 1.90957 0.00000 0.00000 0.00005 0.00005 1.90962 A68 1.86636 0.00000 0.00000 0.00004 0.00004 1.86640 A69 1.51514 0.00000 0.00000 0.00006 0.00006 1.51520 A70 2.10316 0.00000 0.00000 -0.00001 -0.00001 2.10314 A71 2.06281 0.00000 0.00000 0.00001 0.00001 2.06283 A72 2.06284 0.00000 0.00000 -0.00001 -0.00001 2.06283 A73 0.76076 0.00000 0.00000 0.00001 0.00001 0.76077 A74 0.85165 0.00000 0.00000 0.00004 0.00004 0.85169 A75 2.22228 0.00000 0.00000 -0.00001 -0.00001 2.22228 A76 1.51979 0.00000 0.00000 0.00002 0.00002 1.51981 A77 1.43561 0.00000 0.00000 0.00007 0.00007 1.43568 A78 0.85926 0.00000 0.00000 0.00004 0.00004 0.85930 A79 1.49295 0.00000 0.00000 0.00003 0.00003 1.49297 A80 2.14083 0.00000 0.00000 0.00009 0.00009 2.14092 A81 2.28757 0.00000 0.00000 0.00006 0.00006 2.28763 A82 2.07715 0.00000 0.00000 -0.00008 -0.00008 2.07707 A83 2.07469 0.00000 0.00000 0.00005 0.00005 2.07474 A84 1.98653 0.00000 0.00000 -0.00002 -0.00002 1.98651 D1 3.10269 0.00000 0.00000 -0.00001 -0.00001 3.10268 D2 0.31548 0.00000 0.00000 0.00009 0.00009 0.31556 D3 2.33940 0.00000 0.00000 0.00013 0.00013 2.33952 D4 1.98371 0.00000 0.00000 0.00013 0.00013 1.98384 D5 -0.62492 0.00000 0.00000 -0.00011 -0.00011 -0.62503 D6 2.87105 0.00000 0.00000 -0.00002 -0.00002 2.87103 D7 -1.38821 0.00000 0.00000 0.00002 0.00002 -1.38819 D8 -1.74390 0.00000 0.00000 0.00002 0.00002 -1.74388 D9 1.17487 0.00000 0.00000 -0.00006 -0.00006 1.17482 D10 -1.61234 0.00000 0.00000 0.00004 0.00004 -1.61230 D11 0.41158 0.00000 0.00000 0.00008 0.00008 0.41166 D12 0.05589 0.00000 0.00000 0.00008 0.00008 0.05597 D13 -2.54986 0.00000 0.00000 -0.00004 -0.00004 -2.54989 D14 -3.00878 0.00000 0.00000 -0.00001 -0.00001 -3.00879 D15 -2.15541 0.00000 0.00000 -0.00014 -0.00014 -2.15555 D16 1.98380 0.00000 0.00000 -0.00014 -0.00014 1.98366 D17 -3.09940 0.00000 0.00000 0.00009 0.00009 -3.09930 D18 2.72486 0.00000 0.00000 0.00012 0.00012 2.72499 D19 -2.70495 0.00000 0.00000 -0.00001 -0.00001 -2.70496 D20 1.43426 0.00000 0.00000 -0.00001 -0.00001 1.43425 D21 -2.07106 0.00000 0.00000 0.00008 0.00008 -2.07097 D22 -2.52998 0.00000 0.00000 0.00012 0.00012 -2.52987 D23 -1.67661 0.00000 0.00000 -0.00002 -0.00002 -1.67663 D24 2.46260 0.00000 0.00000 -0.00002 -0.00002 2.46258 D25 0.90289 0.00000 0.00000 -0.00007 -0.00007 0.90281 D26 -3.10281 0.00000 0.00000 0.00013 0.00013 -3.10268 D27 0.62469 0.00000 0.00000 0.00035 0.00035 0.62503 D28 -1.17504 0.00000 0.00000 0.00023 0.00023 -1.17482 D29 -0.31562 0.00000 0.00000 0.00005 0.00005 -0.31556 D30 -2.87130 0.00000 0.00000 0.00027 0.00027 -2.87103 D31 1.61216 0.00000 0.00000 0.00015 0.00015 1.61230 D32 -2.33959 0.00000 0.00000 0.00007 0.00007 -2.33952 D33 1.38791 0.00000 0.00000 0.00028 0.00028 1.38819 D34 -0.41182 0.00000 0.00000 0.00017 0.00017 -0.41166 D35 -1.98393 0.00000 0.00000 0.00009 0.00009 -1.98384 D36 1.74357 0.00000 0.00000 0.00031 0.00031 1.74388 D37 -0.05616 0.00000 0.00000 0.00019 0.00019 -0.05597 D38 2.70481 0.00000 0.00000 0.00016 0.00016 2.70496 D39 1.67649 0.00000 0.00000 0.00014 0.00014 1.67663 D40 2.15559 0.00000 0.00000 -0.00004 -0.00004 2.15555 D41 -1.43442 0.00000 0.00000 0.00017 0.00017 -1.43425 D42 -2.46274 0.00000 0.00000 0.00016 0.00016 -2.46258 D43 -1.98363 0.00000 0.00000 -0.00002 -0.00002 -1.98366 D44 3.09910 0.00000 0.00000 0.00020 0.00020 3.09930 D45 2.07079 0.00000 0.00000 0.00018 0.00018 2.07097 D46 2.54989 0.00000 0.00000 0.00000 0.00000 2.54989 D47 -2.72518 0.00000 0.00000 0.00019 0.00019 -2.72499 D48 2.52969 0.00000 0.00000 0.00018 0.00018 2.52987 D49 3.00879 0.00000 0.00000 0.00000 0.00000 3.00879 D50 2.41966 0.00000 0.00000 -0.00001 -0.00001 2.41965 D51 -2.41974 0.00000 0.00000 0.00009 0.00009 -2.41965 D52 -3.14151 0.00000 0.00000 -0.00009 -0.00009 3.14159 D53 3.14154 0.00000 0.00000 0.00005 0.00005 -3.14159 D54 -1.69785 0.00000 0.00000 0.00015 0.00015 -1.69770 D55 -2.41962 0.00000 0.00000 -0.00003 -0.00003 -2.41965 D56 1.69766 0.00000 0.00000 0.00004 0.00004 1.69770 D57 3.14146 0.00000 0.00000 0.00014 0.00014 3.14159 D58 2.41968 0.00000 0.00000 -0.00004 -0.00004 2.41965 D59 -2.70494 0.00000 0.00000 -0.00003 -0.00003 -2.70496 D60 -1.67659 0.00000 0.00000 -0.00005 -0.00005 -1.67663 D61 -2.15550 0.00000 0.00000 -0.00005 -0.00005 -2.15555 D62 1.43422 0.00000 0.00000 0.00003 0.00003 1.43425 D63 2.46257 0.00000 0.00000 0.00001 0.00001 2.46258 D64 1.98365 0.00000 0.00000 0.00001 0.00001 1.98366 D65 -3.09941 0.00000 0.00000 0.00010 0.00010 -3.09930 D66 -2.07106 0.00000 0.00000 0.00009 0.00009 -2.07097 D67 -2.54997 0.00000 0.00000 0.00008 0.00008 -2.54989 D68 2.72489 0.00000 0.00000 0.00010 0.00010 2.72499 D69 -2.52995 0.00000 0.00000 0.00008 0.00008 -2.52987 D70 -3.00886 0.00000 0.00000 0.00008 0.00008 -3.00879 D71 -0.90287 0.00000 0.00000 0.00006 0.00006 -0.90281 D72 -2.02951 0.00000 0.00000 0.00010 0.00010 -2.02941 D73 2.55008 0.00000 0.00000 -0.00019 -0.00019 2.54989 D74 3.00897 0.00000 0.00000 -0.00019 -0.00019 3.00879 D75 2.15583 0.00000 0.00000 -0.00027 -0.00027 2.15555 D76 -1.98339 0.00000 0.00000 -0.00026 -0.00026 -1.98366 D77 3.09921 0.00000 0.00000 0.00009 0.00009 3.09930 D78 -2.72508 0.00000 0.00000 0.00010 0.00010 -2.72499 D79 2.70496 0.00000 0.00000 0.00001 0.00001 2.70496 D80 -1.43427 0.00000 0.00000 0.00002 0.00002 -1.43425 D81 2.07088 0.00000 0.00000 0.00009 0.00009 2.07097 D82 2.52977 0.00000 0.00000 0.00009 0.00009 2.52987 D83 1.67662 0.00000 0.00000 0.00001 0.00001 1.67663 D84 -2.46260 0.00000 0.00000 0.00002 0.00002 -2.46258 D85 2.02957 0.00000 0.00000 -0.00016 -0.00016 2.02941 D86 -0.41184 0.00000 0.00000 0.00018 0.00018 -0.41166 D87 -0.05618 0.00000 0.00000 0.00021 0.00021 -0.05597 D88 -1.17499 0.00000 0.00000 0.00018 0.00018 -1.17482 D89 1.61217 0.00000 0.00000 0.00014 0.00014 1.61230 D90 -2.33948 0.00000 0.00000 -0.00005 -0.00005 -2.33952 D91 -1.98383 0.00000 0.00000 -0.00001 -0.00001 -1.98384 D92 -3.10264 0.00000 0.00000 -0.00005 -0.00005 -3.10268 D93 -0.31548 0.00000 0.00000 -0.00009 -0.00009 -0.31556 D94 1.38802 0.00000 0.00000 0.00017 0.00017 1.38819 D95 1.74368 0.00000 0.00000 0.00020 0.00020 1.74388 D96 0.62487 0.00000 0.00000 0.00016 0.00016 0.62503 D97 -2.87116 0.00000 0.00000 0.00012 0.00012 -2.87103 D98 0.41147 0.00000 0.00000 0.00018 0.00018 0.41166 D99 2.33941 0.00000 0.00000 0.00012 0.00012 2.33952 D100 -1.38822 0.00000 0.00000 0.00003 0.00003 -1.38819 D101 0.05576 0.00000 0.00000 0.00021 0.00021 0.05597 D102 1.98369 0.00000 0.00000 0.00015 0.00015 1.98384 D103 -1.74394 0.00000 0.00000 0.00006 0.00006 -1.74388 D104 1.17473 0.00000 0.00000 0.00009 0.00009 1.17482 D105 3.10266 0.00000 0.00000 0.00002 0.00002 3.10268 D106 -0.62497 0.00000 0.00000 -0.00007 -0.00007 -0.62503 D107 -1.61242 0.00000 0.00000 0.00012 0.00012 -1.61230 D108 0.31551 0.00000 0.00000 0.00006 0.00006 0.31556 D109 2.87107 0.00000 0.00000 -0.00003 -0.00003 2.87103 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000313 0.001800 YES RMS Displacement 0.000060 0.001200 YES Predicted change in Energy=-8.025162D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0742 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,12) 2.6769 -DE/DX = 0.0 ! ! R5 R(1,13) 2.0206 -DE/DX = 0.0 ! ! R6 R(1,15) 2.4572 -DE/DX = 0.0 ! ! R7 R(1,16) 2.3923 -DE/DX = 0.0 ! ! R8 R(2,13) 2.4572 -DE/DX = 0.0 ! ! R9 R(3,12) 2.777 -DE/DX = 0.0 ! ! R10 R(3,13) 2.3923 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3893 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0759 -DE/DX = 0.0 ! ! R13 R(4,9) 2.6768 -DE/DX = 0.0 ! ! R14 R(4,11) 2.7768 -DE/DX = 0.0 ! ! R15 R(4,12) 2.8791 -DE/DX = 0.0 ! ! R16 R(4,13) 2.6768 -DE/DX = 0.0 ! ! R17 R(4,16) 2.7769 -DE/DX = 0.0 ! ! R18 R(5,7) 1.076 -DE/DX = 0.0 ! ! R19 R(5,8) 1.0742 -DE/DX = 0.0 ! ! R20 R(5,9) 2.0206 -DE/DX = 0.0 ! ! R21 R(5,10) 2.4573 -DE/DX = 0.0 ! ! R22 R(5,11) 2.3924 -DE/DX = 0.0 ! ! R23 R(5,12) 2.6768 -DE/DX = 0.0 ! ! R24 R(7,9) 2.4573 -DE/DX = 0.0 ! ! R25 R(8,9) 2.3923 -DE/DX = 0.0 ! ! R26 R(8,12) 2.7767 -DE/DX = 0.0 ! ! R27 R(9,10) 1.076 -DE/DX = 0.0 ! ! R28 R(9,11) 1.0742 -DE/DX = 0.0 ! ! R29 R(9,12) 1.3893 -DE/DX = 0.0 ! ! R30 R(12,13) 1.3893 -DE/DX = 0.0 ! ! R31 R(12,14) 1.0759 -DE/DX = 0.0 ! ! R32 R(13,15) 1.076 -DE/DX = 0.0 ! ! R33 R(13,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8225 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.0065 -DE/DX = 0.0 ! ! A3 A(2,1,12) 131.0685 -DE/DX = 0.0 ! ! A4 A(2,1,15) 87.0787 -DE/DX = 0.0 ! ! A5 A(2,1,16) 85.539 -DE/DX = 0.0 ! ! A6 A(3,1,4) 118.8741 -DE/DX = 0.0 ! ! A7 A(3,1,15) 82.2574 -DE/DX = 0.0 ! ! A8 A(3,1,16) 122.6632 -DE/DX = 0.0 ! ! A9 A(4,1,15) 127.3252 -DE/DX = 0.0 ! ! A10 A(12,1,15) 48.7972 -DE/DX = 0.0 ! ! A11 A(12,1,16) 49.2315 -DE/DX = 0.0 ! ! A12 A(15,1,16) 43.588 -DE/DX = 0.0 ! ! A13 A(1,4,5) 120.5004 -DE/DX = 0.0 ! ! A14 A(1,4,6) 118.1906 -DE/DX = 0.0 ! ! A15 A(1,4,9) 96.2269 -DE/DX = 0.0 ! ! A16 A(1,4,11) 106.9395 -DE/DX = 0.0 ! ! A17 A(5,4,6) 118.1945 -DE/DX = 0.0 ! ! A18 A(5,4,13) 96.2245 -DE/DX = 0.0 ! ! A19 A(5,4,16) 106.9386 -DE/DX = 0.0 ! ! A20 A(6,4,9) 109.4102 -DE/DX = 0.0 ! ! A21 A(6,4,11) 86.8116 -DE/DX = 0.0 ! ! A22 A(6,4,12) 122.4772 -DE/DX = 0.0 ! ! A23 A(6,4,13) 109.4132 -DE/DX = 0.0 ! ! A24 A(6,4,16) 86.8149 -DE/DX = 0.0 ! ! A25 A(9,4,13) 53.5638 -DE/DX = 0.0 ! ! A26 A(9,4,16) 59.4482 -DE/DX = 0.0 ! ! A27 A(11,4,12) 44.1409 -DE/DX = 0.0 ! ! A28 A(11,4,13) 59.4503 -DE/DX = 0.0 ! ! A29 A(11,4,16) 54.8029 -DE/DX = 0.0 ! ! A30 A(12,4,16) 44.1398 -DE/DX = 0.0 ! ! A31 A(4,5,7) 119.0136 -DE/DX = 0.0 ! ! A32 A(4,5,8) 118.8731 -DE/DX = 0.0 ! ! A33 A(4,5,10) 127.3228 -DE/DX = 0.0 ! ! A34 A(7,5,8) 113.8203 -DE/DX = 0.0 ! ! A35 A(7,5,10) 87.0735 -DE/DX = 0.0 ! ! A36 A(7,5,11) 85.5448 -DE/DX = 0.0 ! ! A37 A(7,5,12) 131.0694 -DE/DX = 0.0 ! ! A38 A(8,5,10) 82.2568 -DE/DX = 0.0 ! ! A39 A(8,5,11) 122.6587 -DE/DX = 0.0 ! ! A40 A(10,5,11) 43.5877 -DE/DX = 0.0 ! ! A41 A(10,5,12) 48.7961 -DE/DX = 0.0 ! ! A42 A(11,5,12) 49.2327 -DE/DX = 0.0 ! ! A43 A(4,9,7) 48.797 -DE/DX = 0.0 ! ! A44 A(4,9,8) 49.2321 -DE/DX = 0.0 ! ! A45 A(4,9,10) 131.068 -DE/DX = 0.0 ! ! A46 A(7,9,8) 43.5873 -DE/DX = 0.0 ! ! A47 A(7,9,10) 87.0729 -DE/DX = 0.0 ! ! A48 A(7,9,11) 82.2607 -DE/DX = 0.0 ! ! A49 A(7,9,12) 127.3216 -DE/DX = 0.0 ! ! A50 A(8,9,10) 85.5426 -DE/DX = 0.0 ! ! A51 A(8,9,11) 122.6623 -DE/DX = 0.0 ! ! A52 A(10,9,11) 113.822 -DE/DX = 0.0 ! ! A53 A(10,9,12) 119.0083 -DE/DX = 0.0 ! ! A54 A(11,9,12) 118.8763 -DE/DX = 0.0 ! ! A55 A(1,12,5) 53.5621 -DE/DX = 0.0 ! ! A56 A(1,12,8) 59.4473 -DE/DX = 0.0 ! ! A57 A(1,12,9) 96.2243 -DE/DX = 0.0 ! ! A58 A(1,12,14) 109.4157 -DE/DX = 0.0 ! ! A59 A(3,12,4) 44.139 -DE/DX = 0.0 ! ! A60 A(3,12,5) 59.4462 -DE/DX = 0.0 ! ! A61 A(3,12,8) 54.7994 -DE/DX = 0.0 ! ! A62 A(3,12,9) 106.9373 -DE/DX = 0.0 ! ! A63 A(3,12,14) 86.8184 -DE/DX = 0.0 ! ! A64 A(4,12,8) 44.1409 -DE/DX = 0.0 ! ! A65 A(4,12,14) 122.4797 -DE/DX = 0.0 ! ! A66 A(5,12,13) 96.224 -DE/DX = 0.0 ! ! A67 A(5,12,14) 109.4104 -DE/DX = 0.0 ! ! A68 A(8,12,13) 106.9345 -DE/DX = 0.0 ! ! A69 A(8,12,14) 86.8113 -DE/DX = 0.0 ! ! A70 A(9,12,13) 120.502 -DE/DX = 0.0 ! ! A71 A(9,12,14) 118.1906 -DE/DX = 0.0 ! ! A72 A(13,12,14) 118.192 -DE/DX = 0.0 ! ! A73 A(2,13,3) 43.5882 -DE/DX = 0.0 ! ! A74 A(2,13,4) 48.7957 -DE/DX = 0.0 ! ! A75 A(2,13,12) 127.3275 -DE/DX = 0.0 ! ! A76 A(2,13,15) 87.0777 -DE/DX = 0.0 ! ! A77 A(2,13,16) 82.2544 -DE/DX = 0.0 ! ! A78 A(3,13,4) 49.2322 -DE/DX = 0.0 ! ! A79 A(3,13,15) 85.5396 -DE/DX = 0.0 ! ! A80 A(3,13,16) 122.6606 -DE/DX = 0.0 ! ! A81 A(4,13,15) 131.068 -DE/DX = 0.0 ! ! A82 A(12,13,15) 119.0122 -DE/DX = 0.0 ! ! A83 A(12,13,16) 118.8711 -DE/DX = 0.0 ! ! A84 A(15,13,16) 113.8197 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 177.7712 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 18.0756 -DE/DX = 0.0 ! ! D3 D(2,1,4,9) 134.0376 -DE/DX = 0.0 ! ! D4 D(2,1,4,11) 113.6582 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) -35.8052 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) 164.4993 -DE/DX = 0.0 ! ! D7 D(3,1,4,9) -79.5387 -DE/DX = 0.0 ! ! D8 D(3,1,4,11) -99.9181 -DE/DX = 0.0 ! ! D9 D(15,1,4,5) 67.3153 -DE/DX = 0.0 ! ! D10 D(15,1,4,6) -92.3803 -DE/DX = 0.0 ! ! D11 D(15,1,4,9) 23.5817 -DE/DX = 0.0 ! ! D12 D(15,1,4,11) 3.2023 -DE/DX = 0.0 ! ! D13 D(2,1,12,5) -146.096 -DE/DX = 0.0 ! ! D14 D(2,1,12,8) -172.3904 -DE/DX = 0.0 ! ! D15 D(2,1,12,9) -123.4961 -DE/DX = 0.0 ! ! D16 D(2,1,12,14) 113.6635 -DE/DX = 0.0 ! ! D17 D(15,1,12,5) -177.5823 -DE/DX = 0.0 ! ! D18 D(15,1,12,8) 156.1232 -DE/DX = 0.0 ! ! D19 D(15,1,12,9) -154.9824 -DE/DX = 0.0 ! ! D20 D(15,1,12,14) 82.1772 -DE/DX = 0.0 ! ! D21 D(16,1,12,5) -118.6628 -DE/DX = 0.0 ! ! D22 D(16,1,12,8) -144.9572 -DE/DX = 0.0 ! ! D23 D(16,1,12,9) -96.0629 -DE/DX = 0.0 ! ! D24 D(16,1,12,14) 141.0967 -DE/DX = 0.0 ! ! D25 D(1,3,12,13) 51.7316 -DE/DX = 0.0 ! ! D26 D(1,4,5,7) -177.7782 -DE/DX = 0.0 ! ! D27 D(1,4,5,8) 35.7918 -DE/DX = 0.0 ! ! D28 D(1,4,5,10) -67.325 -DE/DX = 0.0 ! ! D29 D(6,4,5,7) -18.0834 -DE/DX = 0.0 ! ! D30 D(6,4,5,8) -164.5134 -DE/DX = 0.0 ! ! D31 D(6,4,5,10) 92.3697 -DE/DX = 0.0 ! ! D32 D(13,4,5,7) -134.0488 -DE/DX = 0.0 ! ! D33 D(13,4,5,8) 79.5212 -DE/DX = 0.0 ! ! D34 D(13,4,5,10) -23.5957 -DE/DX = 0.0 ! ! D35 D(16,4,5,7) -113.6709 -DE/DX = 0.0 ! ! D36 D(16,4,5,8) 99.8991 -DE/DX = 0.0 ! ! D37 D(16,4,5,10) -3.2177 -DE/DX = 0.0 ! ! D38 D(1,4,9,7) 154.974 -DE/DX = 0.0 ! ! D39 D(1,4,9,8) 96.0557 -DE/DX = 0.0 ! ! D40 D(1,4,9,10) 123.5064 -DE/DX = 0.0 ! ! D41 D(6,4,9,7) -82.1862 -DE/DX = 0.0 ! ! D42 D(6,4,9,8) -141.1045 -DE/DX = 0.0 ! ! D43 D(6,4,9,10) -113.6539 -DE/DX = 0.0 ! ! D44 D(13,4,9,7) 177.5656 -DE/DX = 0.0 ! ! D45 D(13,4,9,8) 118.6473 -DE/DX = 0.0 ! ! D46 D(13,4,9,10) 146.0979 -DE/DX = 0.0 ! ! D47 D(16,4,9,7) -156.1413 -DE/DX = 0.0 ! ! D48 D(16,4,9,8) 144.9404 -DE/DX = 0.0 ! ! D49 D(16,4,9,10) 172.391 -DE/DX = 0.0 ! ! D50 D(6,4,12,3) 138.6363 -DE/DX = 0.0 ! ! D51 D(6,4,12,8) -138.6406 -DE/DX = 0.0 ! ! D52 D(6,4,12,14) 180.0049 -DE/DX = 0.0 ! ! D53 D(11,4,12,3) -180.0028 -DE/DX = 0.0 ! ! D54 D(11,4,12,8) -97.2796 -DE/DX = 0.0 ! ! D55 D(11,4,12,14) -138.6341 -DE/DX = 0.0 ! ! D56 D(16,4,12,3) 97.269 -DE/DX = 0.0 ! ! D57 D(16,4,12,8) 179.9921 -DE/DX = 0.0 ! ! D58 D(16,4,12,14) 138.6377 -DE/DX = 0.0 ! ! D59 D(5,4,13,2) -154.9814 -DE/DX = 0.0 ! ! D60 D(5,4,13,3) -96.0613 -DE/DX = 0.0 ! ! D61 D(5,4,13,15) -123.5011 -DE/DX = 0.0 ! ! D62 D(6,4,13,2) 82.1746 -DE/DX = 0.0 ! ! D63 D(6,4,13,3) 141.0947 -DE/DX = 0.0 ! ! D64 D(6,4,13,15) 113.6549 -DE/DX = 0.0 ! ! D65 D(9,4,13,2) -177.583 -DE/DX = 0.0 ! ! D66 D(9,4,13,3) -118.6629 -DE/DX = 0.0 ! ! D67 D(9,4,13,15) -146.1027 -DE/DX = 0.0 ! ! D68 D(11,4,13,2) 156.1245 -DE/DX = 0.0 ! ! D69 D(11,4,13,3) -144.9554 -DE/DX = 0.0 ! ! D70 D(11,4,13,15) -172.3953 -DE/DX = 0.0 ! ! D71 D(13,4,16,1) -51.7308 -DE/DX = 0.0 ! ! D72 D(9,5,11,4) -116.2821 -DE/DX = 0.0 ! ! D73 D(7,5,12,1) 146.109 -DE/DX = 0.0 ! ! D74 D(7,5,12,3) 172.4015 -DE/DX = 0.0 ! ! D75 D(7,5,12,13) 123.5198 -DE/DX = 0.0 ! ! D76 D(7,5,12,14) -113.6401 -DE/DX = 0.0 ! ! D77 D(10,5,12,1) 177.5717 -DE/DX = 0.0 ! ! D78 D(10,5,12,3) -156.1358 -DE/DX = 0.0 ! ! D79 D(10,5,12,13) 154.9825 -DE/DX = 0.0 ! ! D80 D(10,5,12,14) -82.1774 -DE/DX = 0.0 ! ! D81 D(11,5,12,1) 118.6527 -DE/DX = 0.0 ! ! D82 D(11,5,12,3) 144.9452 -DE/DX = 0.0 ! ! D83 D(11,5,12,13) 96.0635 -DE/DX = 0.0 ! ! D84 D(11,5,12,14) -141.0964 -DE/DX = 0.0 ! ! D85 D(5,8,9,12) 116.2855 -DE/DX = 0.0 ! ! D86 D(7,9,12,1) -23.5965 -DE/DX = 0.0 ! ! D87 D(7,9,12,3) -3.2192 -DE/DX = 0.0 ! ! D88 D(7,9,12,13) -67.3222 -DE/DX = 0.0 ! ! D89 D(7,9,12,14) 92.3703 -DE/DX = 0.0 ! ! D90 D(10,9,12,1) -134.0422 -DE/DX = 0.0 ! ! D91 D(10,9,12,3) -113.6649 -DE/DX = 0.0 ! ! D92 D(10,9,12,13) -177.7679 -DE/DX = 0.0 ! ! D93 D(10,9,12,14) -18.0755 -DE/DX = 0.0 ! ! D94 D(11,9,12,1) 79.528 -DE/DX = 0.0 ! ! D95 D(11,9,12,3) 99.9053 -DE/DX = 0.0 ! ! D96 D(11,9,12,13) 35.8023 -DE/DX = 0.0 ! ! D97 D(11,9,12,14) -164.5052 -DE/DX = 0.0 ! ! D98 D(5,12,13,2) 23.5758 -DE/DX = 0.0 ! ! D99 D(5,12,13,15) 134.0381 -DE/DX = 0.0 ! ! D100 D(5,12,13,16) -79.5392 -DE/DX = 0.0 ! ! D101 D(8,12,13,2) 3.1949 -DE/DX = 0.0 ! ! D102 D(8,12,13,15) 113.6572 -DE/DX = 0.0 ! ! D103 D(8,12,13,16) -99.9202 -DE/DX = 0.0 ! ! D104 D(9,12,13,2) 67.3071 -DE/DX = 0.0 ! ! D105 D(9,12,13,15) 177.7694 -DE/DX = 0.0 ! ! D106 D(9,12,13,16) -35.8079 -DE/DX = 0.0 ! ! D107 D(14,12,13,2) -92.385 -DE/DX = 0.0 ! ! D108 D(14,12,13,15) 18.0773 -DE/DX = 0.0 ! ! 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MULLIKEN, J.C.P. 43,S2(1965) Job cpu time: 0 days 0 hours 0 minutes 35.2 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 8 20:07:37 2013.