Entering Link 1 = C:\G09W\l1.exe PID= 4104. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 16-Mar-2012 ****************************************** %chk=\\icfs18.cc.ic.ac.uk\ew109\Desktop\Computational Chemistry\Module 3\Cope TS \hf\ew109_chairTS_optredundant2.chk ------------------------------------------------------- # opt=(ts,modredundant) freq hf/3-21g geom=connectivity ------------------------------------------------------- 1/5=1,18=120,38=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=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=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=1,18=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; ---------------------- chair ts opt redundant ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.45295 -0.00236 0.31378 H 1.80701 -0.00003 1.32988 C 1.0992 1.20963 -0.25287 H 1.38259 2.12997 0.22227 H 0.92813 1.27444 -1.30994 C 1.11157 -1.20828 -0.25142 H 0.91993 -1.27553 -1.30435 H 1.38217 -2.13009 0.22797 C -1.45292 -0.00156 -0.31376 H -1.80659 0.00088 -1.33 C -1.09856 1.21021 0.25292 H -1.38116 2.13074 -0.22229 H -0.92707 1.27474 1.30993 C -1.11217 -1.20771 0.25136 H -0.92172 -1.2754 1.30453 H -1.38366 -2.12925 -0.22808 The following ModRedundant input section has been read: B 6 14 D B 3 11 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 estimate D2E/DX2 ! ! R2 R(1,3) 1.3839 estimate D2E/DX2 ! ! R3 R(1,6) 1.3749 estimate D2E/DX2 ! ! R4 R(1,11) 2.8256 estimate D2E/DX2 ! ! R5 R(1,13) 2.8789 estimate D2E/DX2 ! ! R6 R(1,14) 2.8349 estimate D2E/DX2 ! ! R7 R(1,15) 2.8708 estimate D2E/DX2 ! ! R8 R(3,4) 1.0738 estimate D2E/DX2 ! ! R9 R(3,5) 1.0728 estimate D2E/DX2 ! ! R10 R(3,9) 2.8256 estimate D2E/DX2 ! ! R11 R(3,11) 2.2552 calc D2E/DXDY, step= 0.0026 ! ! R12 R(3,12) 2.646 estimate D2E/DX2 ! ! R13 R(3,13) 2.5598 estimate D2E/DX2 ! ! R14 R(4,11) 2.6463 estimate D2E/DX2 ! ! R15 R(5,9) 2.8792 estimate D2E/DX2 ! ! R16 R(5,11) 2.5601 estimate D2E/DX2 ! ! R17 R(6,7) 1.0723 estimate D2E/DX2 ! ! R18 R(6,8) 1.0737 estimate D2E/DX2 ! ! R19 R(6,9) 2.8349 estimate D2E/DX2 ! ! R20 R(6,14) 2.2799 calc D2E/DXDY, step= 0.0026 ! ! R21 R(6,15) 2.5612 estimate D2E/DX2 ! ! R22 R(6,16) 2.6599 estimate D2E/DX2 ! ! R23 R(7,9) 2.8696 estimate D2E/DX2 ! ! R24 R(7,14) 2.5601 estimate D2E/DX2 ! ! R25 R(8,14) 2.6595 estimate D2E/DX2 ! ! R26 R(9,10) 1.076 estimate D2E/DX2 ! ! R27 R(9,11) 1.3839 estimate D2E/DX2 ! ! R28 R(9,14) 1.3749 estimate D2E/DX2 ! ! R29 R(11,12) 1.0738 estimate D2E/DX2 ! ! R30 R(11,13) 1.0728 estimate D2E/DX2 ! ! R31 R(14,15) 1.0724 estimate D2E/DX2 ! ! R32 R(14,16) 1.0737 estimate D2E/DX2 ! ! A1 A(2,1,3) 117.9609 estimate D2E/DX2 ! ! A2 A(2,1,6) 118.1513 estimate D2E/DX2 ! ! A3 A(2,1,11) 108.4533 estimate D2E/DX2 ! ! A4 A(2,1,13) 86.8079 estimate D2E/DX2 ! ! A5 A(2,1,14) 108.6296 estimate D2E/DX2 ! ! A6 A(2,1,15) 86.9761 estimate D2E/DX2 ! ! A7 A(3,1,6) 122.4377 estimate D2E/DX2 ! ! A8 A(3,1,14) 97.5889 estimate D2E/DX2 ! ! A9 A(3,1,15) 108.5564 estimate D2E/DX2 ! ! A10 A(6,1,11) 98.241 estimate D2E/DX2 ! ! A11 A(6,1,13) 109.0309 estimate D2E/DX2 ! ! A12 A(11,1,14) 50.5747 estimate D2E/DX2 ! ! A13 A(11,1,15) 56.6872 estimate D2E/DX2 ! ! A14 A(13,1,14) 56.5083 estimate D2E/DX2 ! ! A15 A(13,1,15) 52.6591 estimate D2E/DX2 ! ! A16 A(1,3,4) 120.131 estimate D2E/DX2 ! ! A17 A(1,3,5) 119.8107 estimate D2E/DX2 ! ! A18 A(1,3,9) 82.2007 estimate D2E/DX2 ! ! A19 A(1,3,12) 122.6663 estimate D2E/DX2 ! ! A20 A(4,3,5) 115.2328 estimate D2E/DX2 ! ! A21 A(4,3,9) 127.9721 estimate D2E/DX2 ! ! A22 A(4,3,12) 86.7847 estimate D2E/DX2 ! ! A23 A(4,3,13) 85.2366 estimate D2E/DX2 ! ! A24 A(5,3,12) 80.8438 estimate D2E/DX2 ! ! A25 A(5,3,13) 118.282 estimate D2E/DX2 ! ! A26 A(9,3,12) 45.7977 estimate D2E/DX2 ! ! A27 A(9,3,13) 46.2975 estimate D2E/DX2 ! ! A28 A(12,3,13) 40.7176 estimate D2E/DX2 ! ! A29 A(1,6,7) 120.2007 estimate D2E/DX2 ! ! A30 A(1,6,8) 120.4599 estimate D2E/DX2 ! ! A31 A(1,6,9) 81.9691 estimate D2E/DX2 ! ! A32 A(1,6,16) 122.2101 estimate D2E/DX2 ! ! A33 A(7,6,8) 115.4428 estimate D2E/DX2 ! ! A34 A(7,6,15) 116.9359 estimate D2E/DX2 ! ! A35 A(7,6,16) 79.5867 estimate D2E/DX2 ! ! A36 A(8,6,9) 127.1047 estimate D2E/DX2 ! ! A37 A(8,6,15) 84.6258 estimate D2E/DX2 ! ! A38 A(8,6,16) 86.2874 estimate D2E/DX2 ! ! A39 A(9,6,15) 46.081 estimate D2E/DX2 ! ! A40 A(9,6,16) 45.4893 estimate D2E/DX2 ! ! A41 A(15,6,16) 40.6109 estimate D2E/DX2 ! ! A42 A(3,9,6) 50.5746 estimate D2E/DX2 ! ! A43 A(3,9,7) 56.6933 estimate D2E/DX2 ! ! A44 A(3,9,10) 108.436 estimate D2E/DX2 ! ! A45 A(3,9,14) 98.2408 estimate D2E/DX2 ! ! A46 A(5,9,6) 56.5067 estimate D2E/DX2 ! ! A47 A(5,9,7) 52.6629 estimate D2E/DX2 ! ! A48 A(5,9,10) 86.7918 estimate D2E/DX2 ! ! A49 A(5,9,14) 109.0288 estimate D2E/DX2 ! ! A50 A(6,9,10) 108.6062 estimate D2E/DX2 ! ! A51 A(6,9,11) 97.5901 estimate D2E/DX2 ! ! A52 A(7,9,10) 86.9486 estimate D2E/DX2 ! ! A53 A(7,9,11) 108.5638 estimate D2E/DX2 ! ! A54 A(10,9,11) 117.9638 estimate D2E/DX2 ! ! A55 A(10,9,14) 118.1414 estimate D2E/DX2 ! ! A56 A(11,9,14) 122.4393 estimate D2E/DX2 ! ! A57 A(1,11,4) 45.7952 estimate D2E/DX2 ! ! A58 A(1,11,5) 46.2963 estimate D2E/DX2 ! ! A59 A(1,11,9) 82.1997 estimate D2E/DX2 ! ! A60 A(1,11,12) 127.9554 estimate D2E/DX2 ! ! A61 A(4,11,5) 40.7097 estimate D2E/DX2 ! ! A62 A(4,11,9) 122.662 estimate D2E/DX2 ! ! A63 A(4,11,12) 86.7708 estimate D2E/DX2 ! ! A64 A(4,11,13) 80.8294 estimate D2E/DX2 ! ! A65 A(5,11,12) 85.22 estimate D2E/DX2 ! ! A66 A(5,11,13) 118.2579 estimate D2E/DX2 ! ! A67 A(9,11,12) 120.1351 estimate D2E/DX2 ! ! A68 A(9,11,13) 119.8074 estimate D2E/DX2 ! ! A69 A(12,11,13) 115.2482 estimate D2E/DX2 ! ! A70 A(1,14,7) 46.0864 estimate D2E/DX2 ! ! A71 A(1,14,8) 45.494 estimate D2E/DX2 ! ! A72 A(1,14,9) 81.9695 estimate D2E/DX2 ! ! A73 A(1,14,16) 127.1253 estimate D2E/DX2 ! ! A74 A(7,14,8) 40.6254 estimate D2E/DX2 ! ! A75 A(7,14,15) 117.0092 estimate D2E/DX2 ! ! A76 A(7,14,16) 84.6421 estimate D2E/DX2 ! ! A77 A(8,14,9) 122.2147 estimate D2E/DX2 ! ! A78 A(8,14,15) 79.6405 estimate D2E/DX2 ! ! A79 A(8,14,16) 86.3048 estimate D2E/DX2 ! ! A80 A(9,14,15) 120.2028 estimate D2E/DX2 ! ! A81 A(9,14,16) 120.4481 estimate D2E/DX2 ! ! A82 A(15,14,16) 115.4205 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 13.7935 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 168.0323 estimate D2E/DX2 ! ! D3 D(2,1,3,9) -115.89 estimate D2E/DX2 ! ! D4 D(2,1,3,12) -93.3697 estimate D2E/DX2 ! ! D5 D(6,1,3,4) 179.7874 estimate D2E/DX2 ! ! D6 D(6,1,3,5) -25.9739 estimate D2E/DX2 ! ! D7 D(6,1,3,9) 50.1039 estimate D2E/DX2 ! ! D8 D(6,1,3,12) 72.6241 estimate D2E/DX2 ! ! D9 D(14,1,3,4) 129.6161 estimate D2E/DX2 ! ! D10 D(14,1,3,5) -76.1452 estimate D2E/DX2 ! ! D11 D(14,1,3,9) -0.0674 estimate D2E/DX2 ! ! D12 D(14,1,3,12) 22.4528 estimate D2E/DX2 ! ! D13 D(15,1,3,4) 110.4085 estimate D2E/DX2 ! ! D14 D(15,1,3,5) -95.3528 estimate D2E/DX2 ! ! D15 D(15,1,3,9) -19.275 estimate D2E/DX2 ! ! D16 D(15,1,3,12) 3.2452 estimate D2E/DX2 ! ! D17 D(2,1,6,7) -169.3199 estimate D2E/DX2 ! ! D18 D(2,1,6,8) -12.545 estimate D2E/DX2 ! ! D19 D(2,1,6,9) 116.0508 estimate D2E/DX2 ! ! D20 D(2,1,6,16) 93.8173 estimate D2E/DX2 ! ! D21 D(3,1,6,7) 24.7116 estimate D2E/DX2 ! ! D22 D(3,1,6,8) -178.5135 estimate D2E/DX2 ! ! D23 D(3,1,6,9) -49.9178 estimate D2E/DX2 ! ! D24 D(3,1,6,16) -72.1513 estimate D2E/DX2 ! ! D25 D(11,1,6,7) 74.5605 estimate D2E/DX2 ! ! D26 D(11,1,6,8) -128.6645 estimate D2E/DX2 ! ! D27 D(11,1,6,9) -0.0688 estimate D2E/DX2 ! ! D28 D(11,1,6,16) -22.3023 estimate D2E/DX2 ! ! D29 D(13,1,6,7) 93.9169 estimate D2E/DX2 ! ! D30 D(13,1,6,8) -109.3082 estimate D2E/DX2 ! ! D31 D(13,1,6,9) 19.2876 estimate D2E/DX2 ! ! D32 D(13,1,6,16) -2.946 estimate D2E/DX2 ! ! D33 D(2,1,11,4) 83.4445 estimate D2E/DX2 ! ! D34 D(2,1,11,5) 141.2263 estimate D2E/DX2 ! ! D35 D(2,1,11,9) -123.2875 estimate D2E/DX2 ! ! D36 D(2,1,11,12) 114.314 estimate D2E/DX2 ! ! D37 D(6,1,11,4) -153.1272 estimate D2E/DX2 ! ! D38 D(6,1,11,5) -95.3453 estimate D2E/DX2 ! ! D39 D(6,1,11,9) 0.1408 estimate D2E/DX2 ! ! D40 D(6,1,11,12) -122.2576 estimate D2E/DX2 ! ! D41 D(14,1,11,4) -177.2543 estimate D2E/DX2 ! ! D42 D(14,1,11,5) -119.4725 estimate D2E/DX2 ! ! D43 D(14,1,11,9) -23.9864 estimate D2E/DX2 ! ! D44 D(14,1,11,12) -146.3848 estimate D2E/DX2 ! ! D45 D(15,1,11,4) 156.835 estimate D2E/DX2 ! ! D46 D(15,1,11,5) -145.3831 estimate D2E/DX2 ! ! D47 D(15,1,11,9) -49.897 estimate D2E/DX2 ! ! D48 D(15,1,11,12) -172.2954 estimate D2E/DX2 ! ! D49 D(2,1,14,7) -141.5031 estimate D2E/DX2 ! ! D50 D(2,1,14,8) -83.5749 estimate D2E/DX2 ! ! D51 D(2,1,14,9) 123.1005 estimate D2E/DX2 ! ! D52 D(2,1,14,16) -114.5506 estimate D2E/DX2 ! ! D53 D(3,1,14,7) 95.5351 estimate D2E/DX2 ! ! D54 D(3,1,14,8) 153.4633 estimate D2E/DX2 ! ! D55 D(3,1,14,9) 0.1387 estimate D2E/DX2 ! ! D56 D(3,1,14,16) 122.4876 estimate D2E/DX2 ! ! D57 D(11,1,14,7) 119.5641 estimate D2E/DX2 ! ! D58 D(11,1,14,8) 177.4922 estimate D2E/DX2 ! ! D59 D(11,1,14,9) 24.1676 estimate D2E/DX2 ! ! D60 D(11,1,14,16) 146.5165 estimate D2E/DX2 ! ! D61 D(13,1,14,7) 145.5658 estimate D2E/DX2 ! ! D62 D(13,1,14,8) -156.506 estimate D2E/DX2 ! ! D63 D(13,1,14,9) 50.1694 estimate D2E/DX2 ! ! D64 D(13,1,14,16) 172.5183 estimate D2E/DX2 ! ! D65 D(1,3,9,6) -23.9869 estimate D2E/DX2 ! ! D66 D(1,3,9,7) -49.8997 estimate D2E/DX2 ! ! D67 D(1,3,9,10) -123.271 estimate D2E/DX2 ! ! D68 D(1,3,9,14) 0.1393 estimate D2E/DX2 ! ! D69 D(4,3,9,6) -146.3863 estimate D2E/DX2 ! ! D70 D(4,3,9,7) -172.2991 estimate D2E/DX2 ! ! D71 D(4,3,9,10) 114.3296 estimate D2E/DX2 ! ! D72 D(4,3,9,14) -122.2601 estimate D2E/DX2 ! ! D73 D(12,3,9,6) -177.2583 estimate D2E/DX2 ! ! D74 D(12,3,9,7) 156.8289 estimate D2E/DX2 ! ! D75 D(12,3,9,10) 83.4576 estimate D2E/DX2 ! ! D76 D(12,3,9,14) -153.1321 estimate D2E/DX2 ! ! D77 D(13,3,9,6) -119.4666 estimate D2E/DX2 ! ! D78 D(13,3,9,7) -145.3794 estimate D2E/DX2 ! ! D79 D(13,3,9,10) 141.2493 estimate D2E/DX2 ! ! D80 D(13,3,9,14) -95.3404 estimate D2E/DX2 ! ! D81 D(11,3,13,1) 115.5844 estimate D2E/DX2 ! ! D82 D(3,5,9,11) 54.6752 estimate D2E/DX2 ! ! D83 D(1,6,9,3) 24.1689 estimate D2E/DX2 ! ! D84 D(1,6,9,5) 50.1695 estimate D2E/DX2 ! ! D85 D(1,6,9,10) 123.0971 estimate D2E/DX2 ! ! D86 D(1,6,9,11) 0.1402 estimate D2E/DX2 ! ! D87 D(8,6,9,3) 146.5263 estimate D2E/DX2 ! ! D88 D(8,6,9,5) 172.527 estimate D2E/DX2 ! ! D89 D(8,6,9,10) -114.5454 estimate D2E/DX2 ! ! D90 D(8,6,9,11) 122.4977 estimate D2E/DX2 ! ! D91 D(15,6,9,3) 119.581 estimate D2E/DX2 ! ! D92 D(15,6,9,5) 145.5817 estimate D2E/DX2 ! ! D93 D(15,6,9,10) -141.4907 estimate D2E/DX2 ! ! D94 D(15,6,9,11) 95.5524 estimate D2E/DX2 ! ! D95 D(16,6,9,3) 177.493 estimate D2E/DX2 ! ! D96 D(16,6,9,5) -156.5063 estimate D2E/DX2 ! ! D97 D(16,6,9,10) -83.5787 estimate D2E/DX2 ! ! D98 D(16,6,9,11) 153.4644 estimate D2E/DX2 ! ! D99 D(14,6,15,1) -115.2293 estimate D2E/DX2 ! ! D100 D(6,7,9,14) -55.5679 estimate D2E/DX2 ! ! D101 D(6,9,11,1) -0.0682 estimate D2E/DX2 ! ! D102 D(6,9,11,4) 22.4527 estimate D2E/DX2 ! ! D103 D(6,9,11,12) 129.596 estimate D2E/DX2 ! ! D104 D(6,9,11,13) -76.1203 estimate D2E/DX2 ! ! D105 D(7,9,11,1) -19.2774 estimate D2E/DX2 ! ! D106 D(7,9,11,4) 3.2436 estimate D2E/DX2 ! ! D107 D(7,9,11,12) 110.3869 estimate D2E/DX2 ! ! D108 D(7,9,11,13) -95.3295 estimate D2E/DX2 ! ! D109 D(10,9,11,1) -115.8647 estimate D2E/DX2 ! ! D110 D(10,9,11,4) -93.3438 estimate D2E/DX2 ! ! D111 D(10,9,11,12) 13.7995 estimate D2E/DX2 ! ! D112 D(10,9,11,13) 168.0832 estimate D2E/DX2 ! ! D113 D(14,9,11,1) 50.1028 estimate D2E/DX2 ! ! D114 D(14,9,11,4) 72.6237 estimate D2E/DX2 ! ! D115 D(14,9,11,12) 179.767 estimate D2E/DX2 ! ! D116 D(14,9,11,13) -25.9493 estimate D2E/DX2 ! ! D117 D(3,9,14,1) -0.068 estimate D2E/DX2 ! ! D118 D(3,9,14,8) -22.3043 estimate D2E/DX2 ! ! D119 D(3,9,14,15) 74.6359 estimate D2E/DX2 ! ! D120 D(3,9,14,16) -128.6853 estimate D2E/DX2 ! ! D121 D(5,9,14,1) 19.2876 estimate D2E/DX2 ! ! D122 D(5,9,14,8) -2.9487 estimate D2E/DX2 ! ! D123 D(5,9,14,15) 93.9916 estimate D2E/DX2 ! ! D124 D(5,9,14,16) -109.3297 estimate D2E/DX2 ! ! D125 D(10,9,14,1) 116.0262 estimate D2E/DX2 ! ! D126 D(10,9,14,8) 93.7899 estimate D2E/DX2 ! ! D127 D(10,9,14,15) -169.2698 estimate D2E/DX2 ! ! D128 D(10,9,14,16) -12.5911 estimate D2E/DX2 ! ! D129 D(11,9,14,1) -49.9176 estimate D2E/DX2 ! ! D130 D(11,9,14,8) -72.1539 estimate D2E/DX2 ! ! D131 D(11,9,14,15) 24.7863 estimate D2E/DX2 ! ! D132 D(11,9,14,16) -178.5349 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.452947 -0.002360 0.313775 2 1 0 1.807011 -0.000028 1.329877 3 6 0 1.099204 1.209627 -0.252869 4 1 0 1.382590 2.129974 0.222272 5 1 0 0.928127 1.274439 -1.309939 6 6 0 1.111569 -1.208283 -0.251415 7 1 0 0.919931 -1.275532 -1.304350 8 1 0 1.382171 -2.130088 0.227967 9 6 0 -1.452922 -0.001560 -0.313758 10 1 0 -1.806590 0.000884 -1.330004 11 6 0 -1.098562 1.210206 0.252922 12 1 0 -1.381159 2.130735 -0.222287 13 1 0 -0.927075 1.274744 1.309930 14 6 0 -1.112173 -1.207709 0.251359 15 1 0 -0.921717 -1.275405 1.304527 16 1 0 -1.383664 -2.129249 -0.228081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076025 0.000000 3 C 1.383883 2.114081 0.000000 4 H 2.135456 2.437997 1.073827 0.000000 5 H 2.131220 3.060282 1.072783 1.812773 0.000000 6 C 1.374857 2.108081 2.417943 3.382572 2.705187 7 H 2.126829 3.058263 2.704398 3.760598 2.549990 8 H 2.130634 2.435539 3.385997 4.260066 3.763259 9 C 2.972856 3.650849 2.825603 3.587603 2.879227 10 H 3.650562 4.486990 3.326397 4.136841 3.016791 11 C 2.825635 3.326687 2.255216 2.646323 2.560103 12 H 3.587425 4.136882 2.646049 2.799276 2.692403 13 H 2.878857 3.016731 2.559763 2.692391 3.210216 14 C 2.834890 3.338162 3.314807 4.167111 3.572329 15 H 2.870759 3.012172 3.561599 4.251789 4.093783 16 H 3.586590 4.140195 4.160930 5.098623 4.254396 6 7 8 9 10 6 C 0.000000 7 H 1.072343 0.000000 8 H 1.073666 1.814368 0.000000 9 C 2.834904 2.869618 3.586343 0.000000 10 H 3.337827 3.010617 4.139628 1.076031 0.000000 11 C 3.314834 3.560661 4.160796 1.383862 2.114100 12 H 4.166964 4.250710 5.098367 2.135463 2.438092 13 H 3.572015 4.092651 4.253956 2.131157 3.060313 14 C 2.279870 2.560132 2.659527 1.374868 2.107990 15 H 2.561194 3.193416 2.682790 2.126900 3.058213 16 H 2.659870 2.682114 2.803181 2.130539 2.435276 11 12 13 14 15 11 C 0.000000 12 H 1.073806 0.000000 13 H 1.072771 1.812899 0.000000 14 C 2.417954 3.382589 2.705070 0.000000 15 H 2.704701 3.760856 2.550160 1.072390 0.000000 16 H 3.385942 4.259989 3.763126 1.073688 1.814203 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 1.452947 -0.002360 0.313775 2 1 0 1.807011 -0.000028 1.329877 3 6 0 1.099204 1.209627 -0.252869 4 1 0 1.382590 2.129974 0.222272 5 1 0 0.928127 1.274439 -1.309939 6 6 0 1.111569 -1.208283 -0.251415 7 1 0 0.919931 -1.275532 -1.304350 8 1 0 1.382171 -2.130088 0.227967 9 6 0 -1.452922 -0.001560 -0.313758 10 1 0 -1.806590 0.000884 -1.330004 11 6 0 -1.098562 1.210206 0.252922 12 1 0 -1.381159 2.130735 -0.222287 13 1 0 -0.927075 1.274744 1.309930 14 6 0 -1.112173 -1.207709 0.251359 15 1 0 -0.921717 -1.275405 1.304527 16 1 0 -1.383664 -2.129249 -0.228081 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5505637 3.5312644 2.2759121 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1985951234 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.611984013 A.U. after 12 cycles Convg = 0.2938D-08 -V/T = 2.0023 ********************************************************************** 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 -- -11.17132 -11.17052 -11.16921 -11.16846 -11.15405 Alpha occ. eigenvalues -- -11.15402 -1.08626 -1.04176 -0.93566 -0.88192 Alpha occ. eigenvalues -- -0.75638 -0.74717 -0.65270 -0.63874 -0.60243 Alpha occ. eigenvalues -- -0.58099 -0.52986 -0.51526 -0.50310 -0.49435 Alpha occ. eigenvalues -- -0.47777 -0.31006 -0.28913 Alpha virt. eigenvalues -- 0.14277 0.17677 0.28229 0.28790 0.31346 Alpha virt. eigenvalues -- 0.31465 0.32664 0.32939 0.37621 0.38247 Alpha virt. eigenvalues -- 0.38708 0.38822 0.41689 0.53993 0.54173 Alpha virt. eigenvalues -- 0.58511 0.58997 0.87136 0.88036 0.88466 Alpha virt. eigenvalues -- 0.93094 0.98570 1.00381 1.05302 1.06980 Alpha virt. eigenvalues -- 1.07200 1.07867 1.10883 1.13617 1.17283 Alpha virt. eigenvalues -- 1.23390 1.30207 1.30575 1.31609 1.34116 Alpha virt. eigenvalues -- 1.34857 1.38014 1.40283 1.40693 1.43248 Alpha virt. eigenvalues -- 1.46177 1.51882 1.60508 1.63702 1.66492 Alpha virt. eigenvalues -- 1.75443 1.83855 1.96139 2.21013 2.25144 Alpha virt. eigenvalues -- 2.61810 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.264146 0.405273 0.433949 -0.046358 -0.051993 0.448972 2 H 0.405273 0.462651 -0.040274 -0.002060 0.002162 -0.040615 3 C 0.433949 -0.040274 5.285905 0.389886 0.396526 -0.103798 4 H -0.046358 -0.002060 0.389886 0.471166 -0.023528 0.002976 5 H -0.051993 0.002162 0.396526 -0.023528 0.469204 0.000659 6 C 0.448972 -0.040615 -0.103798 0.002976 0.000659 5.285372 7 H -0.052168 0.002174 0.000540 -0.000009 0.001800 0.397649 8 H -0.046796 -0.002067 0.002942 -0.000056 -0.000010 0.390654 9 C -0.033855 0.000025 -0.031291 0.000394 -0.002900 -0.029810 10 H 0.000025 0.000003 0.000137 -0.000005 0.000224 0.000088 11 C -0.031290 0.000139 0.105979 -0.005854 -0.009623 -0.015865 12 H 0.000394 -0.000005 -0.005858 0.000002 -0.000154 0.000105 13 H -0.002900 0.000223 -0.009632 -0.000154 0.000411 0.000273 14 C -0.029793 0.000086 -0.015870 0.000105 0.000272 0.085888 15 H -0.003033 0.000227 0.000261 -0.000004 0.000003 -0.008970 16 H 0.000370 -0.000005 0.000097 0.000000 -0.000004 -0.004863 7 8 9 10 11 12 1 C -0.052168 -0.046796 -0.033855 0.000025 -0.031290 0.000394 2 H 0.002174 -0.002067 0.000025 0.000003 0.000139 -0.000005 3 C 0.000540 0.002942 -0.031291 0.000137 0.105979 -0.005858 4 H -0.000009 -0.000056 0.000394 -0.000005 -0.005854 0.000002 5 H 0.001800 -0.000010 -0.002900 0.000224 -0.009623 -0.000154 6 C 0.397649 0.390654 -0.029810 0.000088 -0.015865 0.000105 7 H 0.467408 -0.023367 -0.003040 0.000228 0.000263 -0.000004 8 H -0.023367 0.469897 0.000370 -0.000005 0.000097 0.000000 9 C -0.003040 0.000370 5.264142 0.405276 0.433954 -0.046354 10 H 0.000228 -0.000005 0.405276 0.462700 -0.040279 -0.002058 11 C 0.000263 0.000097 0.433954 -0.040279 5.285891 0.389889 12 H -0.000004 0.000000 -0.046354 -0.002058 0.389889 0.471108 13 H 0.000003 -0.000004 -0.052000 0.002162 0.396529 -0.023507 14 C -0.008997 -0.004862 0.448979 -0.040638 -0.103803 0.002975 15 H 0.000403 -0.000169 -0.052155 0.002175 0.000533 -0.000009 16 H -0.000170 -0.000018 -0.046812 -0.002073 0.002944 -0.000056 13 14 15 16 1 C -0.002900 -0.029793 -0.003033 0.000370 2 H 0.000223 0.000086 0.000227 -0.000005 3 C -0.009632 -0.015870 0.000261 0.000097 4 H -0.000154 0.000105 -0.000004 0.000000 5 H 0.000411 0.000272 0.000003 -0.000004 6 C 0.000273 0.085888 -0.008970 -0.004863 7 H 0.000003 -0.008997 0.000403 -0.000170 8 H -0.000004 -0.004862 -0.000169 -0.000018 9 C -0.052000 0.448979 -0.052155 -0.046812 10 H 0.002162 -0.040638 0.002175 -0.002073 11 C 0.396529 -0.103803 0.000533 0.002944 12 H -0.023507 0.002975 -0.000009 -0.000056 13 H 0.469162 0.000661 0.001801 -0.000010 14 C 0.000661 5.285436 0.397625 0.390647 15 H 0.001801 0.397625 0.467497 -0.023399 16 H -0.000010 0.390647 -0.023399 0.470014 Mulliken atomic charges: 1 1 C -0.254943 2 H 0.212064 3 C -0.409497 4 H 0.213499 5 H 0.216951 6 C -0.408715 7 H 0.217286 8 H 0.213394 9 C -0.254926 10 H 0.212039 11 C -0.409503 12 H 0.213532 13 H 0.216981 14 C -0.408710 15 H 0.217212 16 H 0.213337 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.042879 3 C 0.020953 6 C 0.021965 9 C -0.042887 11 C 0.021010 14 C 0.021838 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 604.9387 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0029 Z= 0.0000 Tot= 0.0029 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.8121 YY= -35.6221 ZZ= -36.5221 XY= 0.0036 XZ= 1.8708 YZ= -0.0012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1600 YY= 3.0300 ZZ= 2.1300 XY= 0.0036 XZ= 1.8708 YZ= -0.0012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0031 YYY= -0.1801 ZZZ= 0.0001 XYY= -0.0004 XXY= 0.2272 XXZ= 0.0037 XZZ= -0.0012 YZZ= -0.0161 YYZ= 0.0003 XYZ= -0.0498 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -457.3746 YYYY= -307.7927 ZZZZ= -87.2635 XXXY= 0.0271 XXXZ= 13.7665 YYYX= 0.0066 YYYZ= -0.0095 ZZZX= 2.5664 ZZZY= -0.0028 XXYY= -118.4268 XXZZ= -80.9234 YYZZ= -68.7538 XXYZ= -0.0063 YYXZ= 4.1730 ZZXY= 0.0055 N-N= 2.261985951234D+02 E-N=-9.906403213265D+02 KE= 2.310814074853D+02 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 0.000035288 0.000005593 -0.000023815 2 1 -0.000023467 -0.000012387 0.000009309 3 6 -0.016978211 0.000017120 0.003907961 4 1 -0.000022319 -0.000004693 0.000012903 5 1 -0.000022843 -0.000009130 0.000012732 6 6 -0.010924011 0.000003813 0.002482974 7 1 0.000025394 -0.000000690 -0.000018452 8 1 0.000017224 -0.000004892 -0.000014714 9 6 0.000002417 -0.000002099 -0.000004085 10 1 0.000010441 0.000004949 -0.000003621 11 6 0.017032012 -0.000007012 -0.003924176 12 1 0.000001241 0.000006675 0.000001598 13 1 -0.000009890 0.000011546 -0.000003354 14 6 0.010789418 -0.000036680 -0.002411975 15 1 0.000045532 0.000028189 -0.000016441 16 1 0.000021775 -0.000000302 -0.000006845 ------------------------------------------------------------------- Cartesian Forces: Max 0.017032012 RMS 0.004224828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003575382 RMS 0.000597153 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00006925 RMS(Int)= 0.00028434 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00028434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.452882 -0.002399 0.313803 2 1 0 1.806951 -0.000061 1.329903 3 6 0 1.098931 1.209665 -0.252847 4 1 0 1.382471 2.130104 0.222338 5 1 0 0.927995 1.274524 -1.310016 6 6 0 1.111568 -1.208346 -0.251417 7 1 0 0.919941 -1.275591 -1.304367 8 1 0 1.382190 -2.130148 0.227958 9 6 0 -1.452856 -0.001598 -0.313785 10 1 0 -1.806529 0.000852 -1.330030 11 6 0 -1.098290 1.210251 0.252897 12 1 0 -1.381038 2.130871 -0.222355 13 1 0 -0.926949 1.274813 1.310007 14 6 0 -1.112171 -1.207772 0.251362 15 1 0 -0.921727 -1.275461 1.304545 16 1 0 -1.383683 -2.129309 -0.228069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076025 0.000000 3 C 1.384006 2.114196 0.000000 4 H 2.135625 2.438132 1.073966 0.000000 5 H 2.131390 3.060441 1.072862 1.812918 0.000000 6 C 1.374874 2.108100 2.418045 3.382763 2.705361 7 H 2.126857 3.058290 2.704484 3.760788 2.550135 8 H 2.130654 2.435565 3.386113 4.260256 3.763436 9 C 2.972740 3.650761 2.825330 3.587570 2.879135 10 H 3.650473 4.486923 3.326147 4.136820 3.016665 11 C 2.825368 3.326443 2.254675 2.645985 2.559816 12 H 3.587396 4.136865 2.645713 2.799060 2.692206 13 H 2.878765 3.016606 2.559482 2.692205 3.210193 14 C 2.834840 3.338127 3.314695 4.167193 3.572391 15 H 2.870719 3.012138 3.561514 4.251867 4.093877 16 H 3.586568 4.140183 4.160857 5.098732 4.254474 6 7 8 9 10 6 C 0.000000 7 H 1.072355 0.000000 8 H 1.073664 1.814376 0.000000 9 C 2.834855 2.869578 3.586322 0.000000 10 H 3.337792 3.010582 4.139615 1.076031 0.000000 11 C 3.314728 3.560582 4.160730 1.383988 2.114215 12 H 4.167050 4.250793 5.098480 2.135636 2.438231 13 H 3.572069 4.092740 4.254024 2.131315 3.060462 14 C 2.279869 2.560150 2.659542 1.374887 2.108009 15 H 2.561213 3.193456 2.682828 2.126927 3.058240 16 H 2.659886 2.682151 2.803215 2.130560 2.435303 11 12 13 14 15 11 C 0.000000 12 H 1.073942 0.000000 13 H 1.072850 1.813054 0.000000 14 C 2.418064 3.382785 2.705230 0.000000 15 H 2.704793 3.761049 2.550285 1.072402 0.000000 16 H 3.386065 4.260185 3.763287 1.073686 1.814212 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 1.452882 -0.002378 0.313803 2 1 0 1.806951 -0.000039 1.329903 3 6 0 1.098925 1.209684 -0.252847 4 1 0 1.382460 2.130124 0.222338 5 1 0 0.927989 1.274542 -1.310016 6 6 0 1.111574 -1.208328 -0.251417 7 1 0 0.919947 -1.275574 -1.304367 8 1 0 1.382201 -2.130128 0.227958 9 6 0 -1.452856 -0.001592 -0.313785 10 1 0 -1.806529 0.000856 -1.330029 11 6 0 -1.098296 1.210259 0.252897 12 1 0 -1.381049 2.130877 -0.222355 13 1 0 -0.926956 1.274822 1.310007 14 6 0 -1.112165 -1.207765 0.251362 15 1 0 -0.921721 -1.275453 1.304545 16 1 0 -1.383672 -2.129303 -0.228068 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5501816 3.5317481 2.2760359 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1976412005 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.612001863 A.U. after 8 cycles Convg = 0.4210D-08 -V/T = 2.0023 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 0.000015893 -0.000028275 -0.000077177 2 1 -0.000025051 -0.000008505 0.000007340 3 6 -0.016997047 0.000067548 0.003931325 4 1 -0.000047663 -0.000091690 -0.000033608 5 1 -0.000005058 -0.000017003 0.000068373 6 6 -0.010849725 0.000077701 0.002492488 7 1 0.000017762 0.000000470 -0.000006281 8 1 0.000014385 -0.000005187 -0.000010800 9 6 0.000021818 -0.000034194 0.000048455 10 1 0.000012055 0.000008402 -0.000001902 11 6 0.017051154 0.000034408 -0.003945696 12 1 0.000026025 -0.000078792 0.000047980 13 1 -0.000027246 0.000006632 -0.000059495 14 6 0.010715057 0.000040126 -0.002421519 15 1 0.000053176 0.000029032 -0.000028611 16 1 0.000024464 -0.000000673 -0.000010872 ------------------------------------------------------------------- Cartesian Forces: Max 0.017051154 RMS 0.004221305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003564215 RMS 0.000594351 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00006914 RMS(Int)= 0.00028456 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00028456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.452881 -0.002321 0.313803 2 1 0 1.806950 0.000005 1.329902 3 6 0 1.099203 1.209690 -0.252871 4 1 0 1.382609 2.130034 0.222262 5 1 0 0.928138 1.274499 -1.309955 6 6 0 1.111298 -1.208320 -0.251395 7 1 0 0.919798 -1.275620 -1.304426 8 1 0 1.382050 -2.130217 0.228032 9 6 0 -1.452855 -0.001523 -0.313785 10 1 0 -1.806528 0.000916 -1.330029 11 6 0 -1.098560 1.210270 0.252925 12 1 0 -1.381178 2.130796 -0.222275 13 1 0 -0.927085 1.274800 1.309948 14 6 0 -1.111902 -1.207753 0.251336 15 1 0 -0.921591 -1.275477 1.304602 16 1 0 -1.383542 -2.129383 -0.228147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076025 0.000000 3 C 1.383900 2.114099 0.000000 4 H 2.135476 2.438023 1.073826 0.000000 5 H 2.131247 3.060309 1.072796 1.812780 0.000000 6 C 1.374977 2.108195 2.418042 3.382687 2.705270 7 H 2.127000 3.058421 2.704574 3.760777 2.550138 8 H 2.130801 2.435673 3.386185 4.260255 3.763447 9 C 2.972737 3.650759 2.825552 3.587581 2.879186 10 H 3.650471 4.486921 3.326361 4.136828 3.016756 11 C 2.825585 3.326651 2.255214 2.646339 2.560123 12 H 3.587402 4.136868 2.646065 2.799309 2.692440 13 H 2.878816 3.016695 2.559782 2.692429 3.210257 14 C 2.834621 3.337916 3.314701 4.167044 3.572250 15 H 2.870666 3.012048 3.561655 4.251859 4.093872 16 H 3.586557 4.140175 4.161015 5.098734 4.254478 6 7 8 9 10 6 C 0.000000 7 H 1.072415 0.000000 8 H 1.073802 1.814508 0.000000 9 C 2.834631 2.869525 3.586306 0.000000 10 H 3.337576 3.010491 4.139603 1.076031 0.000000 11 C 3.314723 3.560725 4.160877 1.383881 2.114119 12 H 4.166891 4.250789 5.098474 2.135485 2.438120 13 H 3.571930 4.092746 4.254032 2.131183 3.060340 14 C 2.279332 2.559845 2.659188 1.374992 2.108104 15 H 2.560913 3.193390 2.682600 2.127059 3.058362 16 H 2.659534 2.681914 2.802963 2.130710 2.435413 11 12 13 14 15 11 C 0.000000 12 H 1.073805 0.000000 13 H 1.072783 1.812908 0.000000 14 C 2.418060 3.382710 2.705160 0.000000 15 H 2.704862 3.761020 2.550289 1.072462 0.000000 16 H 3.386137 4.260184 3.763316 1.073822 1.814353 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 1.452880 -0.002343 0.313803 2 1 0 1.806950 -0.000018 1.329902 3 6 0 1.099209 1.209671 -0.252871 4 1 0 1.382621 2.130013 0.222262 5 1 0 0.928145 1.274480 -1.309955 6 6 0 1.111291 -1.208340 -0.251395 7 1 0 0.919791 -1.275638 -1.304425 8 1 0 1.382038 -2.130238 0.228032 9 6 0 -1.452855 -0.001528 -0.313785 10 1 0 -1.806528 0.000913 -1.330029 11 6 0 -1.098553 1.210263 0.252926 12 1 0 -1.381165 2.130791 -0.222274 13 1 0 -0.927078 1.274792 1.309948 14 6 0 -1.111909 -1.207760 0.251336 15 1 0 -0.921598 -1.275485 1.304603 16 1 0 -1.383554 -2.129388 -0.228147 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5501824 3.5317525 2.2760381 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1976902578 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.611995342 A.U. after 8 cycles Convg = 0.6426D-08 -V/T = 2.0023 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 0.000015247 0.000032355 -0.000079559 2 1 -0.000025198 -0.000016518 0.000007311 3 6 -0.016904480 -0.000054619 0.003916410 4 1 -0.000025417 -0.000004548 0.000016918 5 1 -0.000030468 -0.000010272 0.000024822 6 6 -0.010937542 -0.000040471 0.002511500 7 1 0.000043214 0.000007684 0.000032898 8 1 -0.000007621 0.000080819 -0.000060450 9 6 0.000022462 0.000022681 0.000050871 10 1 0.000012181 0.000001249 -0.000001869 11 6 0.016958161 -0.000081596 -0.003932635 12 1 0.000004182 0.000006895 -0.000002529 13 1 -0.000002275 0.000010727 -0.000015456 14 6 0.010803132 -0.000071965 -0.002438429 15 1 0.000028140 0.000033654 -0.000068598 16 1 0.000046282 0.000083926 0.000038794 ------------------------------------------------------------------- Cartesian Forces: Max 0.016958161 RMS 0.004215048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003554976 RMS 0.000593889 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 -- first step. ITU= 0 Eigenvalues --- -0.02124 0.00360 0.01810 0.01849 0.02077 Eigenvalues --- 0.02573 0.03378 0.03794 0.03861 0.03889 Eigenvalues --- 0.04109 0.04237 0.04413 0.04894 0.04929 Eigenvalues --- 0.05055 0.05073 0.05583 0.05825 0.06203 Eigenvalues --- 0.06443 0.06483 0.06669 0.09429 0.09769 Eigenvalues --- 0.10239 0.10314 0.12164 0.25639 0.25793 Eigenvalues --- 0.26049 0.26910 0.28076 0.28605 0.29025 Eigenvalues --- 0.29235 0.32327 0.33275 0.33341 0.34223 Eigenvalues --- 0.36478 0.36481 Eigenvectors required to have negative eigenvalues: R11 R20 R14 R12 R25 1 -0.31836 0.30373 -0.24454 -0.24369 0.23599 R22 R16 R13 R24 R21 1 0.23519 -0.17126 -0.16845 0.16287 0.16039 RFO step: Lambda0=2.207977886D-04 Lambda=-7.05562687D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.405 Iteration 1 RMS(Cart)= 0.00856246 RMS(Int)= 0.00010878 Iteration 2 RMS(Cart)= 0.00007441 RMS(Int)= 0.00007501 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007501 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03339 0.00000 0.00000 -0.00128 -0.00128 2.03211 R2 2.61516 0.00088 0.00000 -0.00101 -0.00113 2.61403 R3 2.59810 0.00062 0.00000 0.00529 0.00517 2.60327 R4 5.33968 -0.00197 0.00000 -0.06458 -0.06453 5.27515 R5 5.44025 -0.00078 0.00000 -0.03527 -0.03526 5.40500 R6 5.35717 -0.00145 0.00000 -0.07651 -0.07647 5.28070 R7 5.42495 -0.00067 0.00000 -0.03587 -0.03589 5.38906 R8 2.02924 0.00091 0.00000 0.00074 0.00071 2.02995 R9 2.02727 0.00056 0.00000 0.00086 0.00085 2.02812 R10 5.33961 -0.00201 0.00000 -0.06497 -0.06492 5.27470 R11 4.26174 -0.00358 0.00000 -0.08532 -0.08531 4.17643 R12 5.00031 -0.00215 0.00000 -0.06102 -0.06101 4.93930 R13 4.83725 -0.00177 0.00000 -0.05045 -0.05044 4.78681 R14 5.00083 -0.00218 0.00000 -0.06115 -0.06114 4.93968 R15 5.44095 -0.00079 0.00000 -0.03607 -0.03605 5.40490 R16 4.83789 -0.00182 0.00000 -0.05145 -0.05146 4.78644 R17 2.02643 0.00039 0.00000 0.00079 0.00081 2.02725 R18 2.02893 0.00057 0.00000 0.00071 0.00065 2.02958 R19 5.35719 -0.00148 0.00000 -0.07708 -0.07704 5.28015 R20 4.30833 -0.00227 0.00000 -0.11502 -0.11503 4.19330 R21 4.83995 -0.00107 0.00000 -0.06569 -0.06569 4.77426 R22 5.02643 -0.00131 0.00000 -0.08466 -0.08460 4.94182 R23 5.42279 -0.00065 0.00000 -0.03655 -0.03657 5.38622 R24 4.83795 -0.00107 0.00000 -0.06662 -0.06665 4.77130 R25 5.02578 -0.00132 0.00000 -0.08472 -0.08467 4.94111 R26 2.03340 0.00000 0.00000 -0.00116 -0.00116 2.03224 R27 2.61512 0.00091 0.00000 -0.00102 -0.00113 2.61399 R28 2.59812 0.00066 0.00000 0.00533 0.00521 2.60334 R29 2.02920 0.00090 0.00000 0.00070 0.00067 2.02987 R30 2.02724 0.00057 0.00000 0.00090 0.00089 2.02813 R31 2.02652 0.00038 0.00000 0.00079 0.00083 2.02735 R32 2.02898 0.00055 0.00000 0.00065 0.00059 2.02956 A1 2.05881 0.00004 0.00000 0.00066 0.00064 2.05945 A2 2.06213 0.00004 0.00000 -0.00045 -0.00046 2.06166 A3 1.89287 0.00007 0.00000 0.00154 0.00154 1.89440 A4 1.51508 -0.00012 0.00000 -0.00187 -0.00186 1.51322 A5 1.89594 0.00007 0.00000 0.00092 0.00091 1.89686 A6 1.51802 -0.00007 0.00000 -0.00293 -0.00291 1.51511 A7 2.13694 -0.00018 0.00000 -0.00429 -0.00442 2.13252 A8 1.70325 -0.00014 0.00000 0.00029 0.00032 1.70357 A9 1.89467 -0.00014 0.00000 0.00014 0.00009 1.89475 A10 1.71463 0.00013 0.00000 -0.00623 -0.00621 1.70842 A11 1.90295 0.00017 0.00000 -0.00655 -0.00658 1.89637 A12 0.88269 0.00055 0.00000 0.01215 0.01224 0.89493 A13 0.98938 0.00053 0.00000 0.01136 0.01138 1.00076 A14 0.98626 0.00052 0.00000 0.01182 0.01186 0.99812 A15 0.91908 0.00041 0.00000 0.00902 0.00900 0.92807 A16 2.09668 -0.00030 0.00000 -0.00618 -0.00624 2.09044 A17 2.09109 -0.00002 0.00000 -0.00049 -0.00066 2.09043 A18 1.43467 0.00009 0.00000 0.00117 0.00115 1.43582 A19 2.14093 0.00065 0.00000 0.00995 0.01001 2.15094 A20 2.01119 -0.00023 0.00000 -0.00586 -0.00609 2.00510 A21 2.23353 0.00073 0.00000 0.01573 0.01578 2.24931 A22 1.51468 0.00020 0.00000 0.00821 0.00818 1.52286 A23 1.48766 0.00013 0.00000 0.00470 0.00469 1.49235 A24 1.41099 0.00035 0.00000 0.00889 0.00886 1.41985 A25 2.06441 0.00091 0.00000 0.01849 0.01848 2.08289 A26 0.79932 0.00060 0.00000 0.00880 0.00886 0.80818 A27 0.80804 0.00057 0.00000 0.00971 0.00975 0.81780 A28 0.71066 0.00053 0.00000 0.00757 0.00759 0.71825 A29 2.09790 0.00002 0.00000 -0.00083 -0.00116 2.09673 A30 2.10242 -0.00017 0.00000 -0.00853 -0.00874 2.09368 A31 1.43063 -0.00007 0.00000 0.00476 0.00472 1.43535 A32 2.13297 0.00030 0.00000 0.01691 0.01698 2.14995 A33 2.01486 -0.00015 0.00000 -0.00723 -0.00768 2.00718 A34 2.04092 0.00062 0.00000 0.02618 0.02618 2.06710 A35 1.38905 0.00027 0.00000 0.01340 0.01334 1.40239 A36 2.21840 0.00055 0.00000 0.01990 0.02000 2.23840 A37 1.47700 0.00013 0.00000 0.00542 0.00542 1.48241 A38 1.50600 0.00017 0.00000 0.00955 0.00954 1.51554 A39 0.80426 0.00040 0.00000 0.01293 0.01301 0.81728 A40 0.79394 0.00041 0.00000 0.01206 0.01216 0.80610 A41 0.70879 0.00033 0.00000 0.01026 0.01029 0.71909 A42 0.88269 0.00053 0.00000 0.01222 0.01231 0.89500 A43 0.98949 0.00054 0.00000 0.01185 0.01188 1.00136 A44 1.89256 0.00006 0.00000 0.00141 0.00140 1.89397 A45 1.71463 0.00014 0.00000 -0.00600 -0.00598 1.70865 A46 0.98623 0.00054 0.00000 0.01222 0.01227 0.99850 A47 0.91914 0.00045 0.00000 0.00986 0.00986 0.92900 A48 1.51480 -0.00013 0.00000 -0.00205 -0.00204 1.51276 A49 1.90291 0.00020 0.00000 -0.00597 -0.00599 1.89692 A50 1.89554 0.00007 0.00000 0.00084 0.00083 1.89636 A51 1.70327 -0.00014 0.00000 0.00045 0.00048 1.70375 A52 1.51754 -0.00008 0.00000 -0.00308 -0.00306 1.51448 A53 1.89480 -0.00011 0.00000 0.00074 0.00070 1.89549 A54 2.05886 0.00002 0.00000 0.00064 0.00062 2.05948 A55 2.06196 0.00003 0.00000 -0.00040 -0.00042 2.06154 A56 2.13697 -0.00015 0.00000 -0.00425 -0.00438 2.13259 A57 0.79928 0.00059 0.00000 0.00879 0.00885 0.80813 A58 0.80802 0.00059 0.00000 0.00991 0.00996 0.81798 A59 1.43466 0.00007 0.00000 0.00103 0.00101 1.43567 A60 2.23324 0.00074 0.00000 0.01576 0.01581 2.24905 A61 0.71052 0.00052 0.00000 0.00749 0.00752 0.71803 A62 2.14086 0.00063 0.00000 0.00979 0.00985 2.15070 A63 1.51444 0.00022 0.00000 0.00828 0.00826 1.52269 A64 1.41074 0.00040 0.00000 0.00966 0.00964 1.42038 A65 1.48737 0.00012 0.00000 0.00446 0.00444 1.49181 A66 2.06399 0.00095 0.00000 0.01914 0.01915 2.08314 A67 2.09675 -0.00028 0.00000 -0.00624 -0.00630 2.09045 A68 2.09103 -0.00012 0.00000 -0.00122 -0.00141 2.08962 A69 2.01146 -0.00017 0.00000 -0.00523 -0.00547 2.00599 A70 0.80436 0.00041 0.00000 0.01318 0.01327 0.81763 A71 0.79402 0.00040 0.00000 0.01202 0.01212 0.80614 A72 1.43064 -0.00008 0.00000 0.00455 0.00450 1.43514 A73 2.21876 0.00055 0.00000 0.01986 0.01997 2.23872 A74 0.70905 0.00032 0.00000 0.01013 0.01017 0.71921 A75 2.04220 0.00063 0.00000 0.02682 0.02685 2.06905 A76 1.47728 0.00011 0.00000 0.00504 0.00503 1.48231 A77 2.13305 0.00027 0.00000 0.01665 0.01671 2.14976 A78 1.38999 0.00029 0.00000 0.01424 0.01420 1.40419 A79 1.50630 0.00018 0.00000 0.00959 0.00958 1.51589 A80 2.09793 -0.00006 0.00000 -0.00186 -0.00224 2.09570 A81 2.10222 -0.00016 0.00000 -0.00856 -0.00876 2.09346 A82 2.01447 -0.00009 0.00000 -0.00633 -0.00678 2.00769 D1 0.24074 0.00079 0.00000 0.01704 0.01702 0.25777 D2 2.93272 -0.00067 0.00000 -0.01603 -0.01601 2.91671 D3 -2.02266 -0.00005 0.00000 -0.00064 -0.00063 -2.02329 D4 -1.62961 0.00023 0.00000 0.00249 0.00251 -1.62710 D5 3.13788 0.00032 0.00000 -0.00233 -0.00234 3.13554 D6 -0.45333 -0.00115 0.00000 -0.03540 -0.03538 -0.48871 D7 0.87448 -0.00052 0.00000 -0.02001 -0.02000 0.85448 D8 1.26753 -0.00024 0.00000 -0.01688 -0.01685 1.25068 D9 2.26223 0.00079 0.00000 0.01861 0.01859 2.28082 D10 -1.32898 -0.00067 0.00000 -0.01446 -0.01444 -1.34342 D11 -0.00118 -0.00004 0.00000 0.00093 0.00094 -0.00024 D12 0.39188 0.00023 0.00000 0.00406 0.00408 0.39596 D13 1.92699 0.00064 0.00000 0.01386 0.01384 1.94083 D14 -1.66422 -0.00082 0.00000 -0.01921 -0.01920 -1.68342 D15 -0.33641 -0.00020 0.00000 -0.00382 -0.00382 -0.34023 D16 0.05664 0.00008 0.00000 -0.00069 -0.00067 0.05596 D17 -2.95519 0.00047 0.00000 0.02303 0.02302 -2.93217 D18 -0.21895 -0.00043 0.00000 -0.02577 -0.02570 -0.24465 D19 2.02547 0.00014 0.00000 -0.00141 -0.00138 2.02408 D20 1.63742 -0.00009 0.00000 -0.00574 -0.00577 1.63165 D21 0.43130 0.00095 0.00000 0.04229 0.04227 0.47357 D22 -3.11565 0.00004 0.00000 -0.00651 -0.00646 -3.12211 D23 -0.87123 0.00061 0.00000 0.01785 0.01786 -0.85337 D24 -1.25928 0.00038 0.00000 0.01352 0.01347 -1.24581 D25 1.30133 0.00029 0.00000 0.02552 0.02549 1.32681 D26 -2.24562 -0.00062 0.00000 -0.02329 -0.02324 -2.26886 D27 -0.00120 -0.00005 0.00000 0.00107 0.00108 -0.00012 D28 -0.38925 -0.00028 0.00000 -0.00325 -0.00331 -0.39256 D29 1.63916 0.00051 0.00000 0.02927 0.02926 1.66841 D30 -1.90779 -0.00039 0.00000 -0.01954 -0.01947 -1.92726 D31 0.33663 0.00017 0.00000 0.00483 0.00485 0.34148 D32 -0.05142 -0.00005 0.00000 0.00050 0.00046 -0.05096 D33 1.45638 -0.00021 0.00000 -0.00289 -0.00291 1.45347 D34 2.46486 -0.00006 0.00000 -0.00171 -0.00172 2.46315 D35 -2.15177 -0.00003 0.00000 0.00076 0.00077 -2.15100 D36 1.99516 0.00004 0.00000 0.00283 0.00286 1.99801 D37 -2.67257 -0.00008 0.00000 -0.00587 -0.00590 -2.67847 D38 -1.66409 0.00007 0.00000 -0.00469 -0.00471 -1.66880 D39 0.00246 0.00010 0.00000 -0.00223 -0.00221 0.00024 D40 -2.13380 0.00017 0.00000 -0.00015 -0.00013 -2.13393 D41 -3.09367 -0.00006 0.00000 -0.00041 -0.00039 -3.09406 D42 -2.08519 0.00009 0.00000 0.00078 0.00080 -2.08439 D43 -0.41864 0.00012 0.00000 0.00324 0.00329 -0.41535 D44 -2.55490 0.00018 0.00000 0.00532 0.00538 -2.54952 D45 2.73729 -0.00007 0.00000 -0.00177 -0.00174 2.73555 D46 -2.53741 0.00008 0.00000 -0.00059 -0.00055 -2.53797 D47 -0.87087 0.00011 0.00000 0.00187 0.00194 -0.86893 D48 -3.00712 0.00018 0.00000 0.00395 0.00402 -3.00310 D49 -2.46969 0.00007 0.00000 0.00363 0.00364 -2.46606 D50 -1.45866 0.00011 0.00000 0.00520 0.00521 -1.45345 D51 2.14851 0.00009 0.00000 -0.00071 -0.00072 2.14779 D52 -1.99928 -0.00001 0.00000 -0.00190 -0.00194 -2.00122 D53 1.66740 0.00007 0.00000 0.00240 0.00242 1.66982 D54 2.67844 0.00011 0.00000 0.00397 0.00398 2.68242 D55 0.00242 0.00009 0.00000 -0.00194 -0.00194 0.00048 D56 2.13781 -0.00001 0.00000 -0.00313 -0.00316 2.13465 D57 2.08679 -0.00009 0.00000 -0.00025 -0.00027 2.08652 D58 3.09782 -0.00004 0.00000 0.00132 0.00130 3.09912 D59 0.42180 -0.00007 0.00000 -0.00459 -0.00462 0.41718 D60 2.55720 -0.00016 0.00000 -0.00577 -0.00584 2.55135 D61 2.54060 -0.00001 0.00000 0.00026 0.00025 2.54085 D62 -2.73155 0.00004 0.00000 0.00183 0.00182 -2.72973 D63 0.87562 0.00001 0.00000 -0.00407 -0.00410 0.87152 D64 3.01101 -0.00008 0.00000 -0.00526 -0.00533 3.00569 D65 -0.41865 0.00011 0.00000 0.00340 0.00345 -0.41520 D66 -0.87091 0.00011 0.00000 0.00220 0.00227 -0.86865 D67 -2.15149 -0.00004 0.00000 0.00091 0.00092 -2.15056 D68 0.00243 0.00009 0.00000 -0.00196 -0.00195 0.00048 D69 -2.55492 0.00019 0.00000 0.00528 0.00534 -2.54958 D70 -3.00719 0.00019 0.00000 0.00409 0.00416 -3.00303 D71 1.99543 0.00004 0.00000 0.00280 0.00282 1.99824 D72 -2.13384 0.00017 0.00000 -0.00007 -0.00005 -2.13390 D73 -3.09374 -0.00006 0.00000 -0.00032 -0.00030 -3.09404 D74 2.73718 -0.00006 0.00000 -0.00152 -0.00148 2.73570 D75 1.45661 -0.00021 0.00000 -0.00281 -0.00282 1.45379 D76 -2.67266 -0.00008 0.00000 -0.00567 -0.00570 -2.67836 D77 -2.08509 0.00010 0.00000 0.00107 0.00110 -2.08399 D78 -2.53735 0.00010 0.00000 -0.00012 -0.00008 -2.53743 D79 2.46527 -0.00005 0.00000 -0.00142 -0.00143 2.46384 D80 -1.66400 0.00008 0.00000 -0.00428 -0.00430 -1.66830 D81 2.01733 0.00010 0.00000 -0.00106 -0.00102 2.01631 D82 0.95426 -0.00049 0.00000 -0.00802 -0.00814 0.94612 D83 0.42183 -0.00006 0.00000 -0.00474 -0.00477 0.41705 D84 0.87562 0.00001 0.00000 -0.00437 -0.00440 0.87123 D85 2.14845 0.00009 0.00000 -0.00096 -0.00096 2.14749 D86 0.00245 0.00010 0.00000 -0.00221 -0.00220 0.00024 D87 2.55737 -0.00016 0.00000 -0.00571 -0.00578 2.55158 D88 3.01116 -0.00009 0.00000 -0.00535 -0.00541 3.00576 D89 -1.99919 -0.00002 0.00000 -0.00193 -0.00197 -2.00117 D90 2.13799 0.00000 0.00000 -0.00319 -0.00322 2.13477 D91 2.08708 -0.00010 0.00000 -0.00063 -0.00065 2.08644 D92 2.54088 -0.00003 0.00000 -0.00026 -0.00027 2.54061 D93 -2.46948 0.00005 0.00000 0.00315 0.00316 -2.46631 D94 1.66770 0.00006 0.00000 0.00190 0.00192 1.66963 D95 3.09784 -0.00004 0.00000 0.00125 0.00123 3.09907 D96 -2.73155 0.00003 0.00000 0.00162 0.00160 -2.72994 D97 -1.45872 0.00010 0.00000 0.00503 0.00504 -1.45368 D98 2.67846 0.00012 0.00000 0.00378 0.00380 2.68226 D99 -2.01113 -0.00004 0.00000 -0.00028 -0.00036 -2.01149 D100 -0.96984 0.00029 0.00000 0.01257 0.01279 -0.95705 D101 -0.00119 -0.00005 0.00000 0.00106 0.00107 -0.00012 D102 0.39187 0.00021 0.00000 0.00421 0.00422 0.39610 D103 2.26188 0.00079 0.00000 0.01867 0.01866 2.28053 D104 -1.32855 -0.00068 0.00000 -0.01471 -0.01469 -1.34324 D105 -0.33645 -0.00020 0.00000 -0.00352 -0.00352 -0.33997 D106 0.05661 0.00006 0.00000 -0.00038 -0.00036 0.05625 D107 1.92661 0.00064 0.00000 0.01409 0.01407 1.94068 D108 -1.66381 -0.00083 0.00000 -0.01930 -0.01927 -1.68309 D109 -2.02222 -0.00005 0.00000 -0.00050 -0.00049 -2.02271 D110 -1.62916 0.00021 0.00000 0.00264 0.00266 -1.62649 D111 0.24085 0.00079 0.00000 0.01711 0.01709 0.25794 D112 2.93360 -0.00068 0.00000 -0.01628 -0.01625 2.91736 D113 0.87446 -0.00052 0.00000 -0.01954 -0.01952 0.85494 D114 1.26752 -0.00026 0.00000 -0.01639 -0.01637 1.25115 D115 3.13753 0.00032 0.00000 -0.00193 -0.00194 3.13559 D116 -0.45290 -0.00115 0.00000 -0.03531 -0.03528 -0.48818 D117 -0.00119 -0.00004 0.00000 0.00094 0.00095 -0.00024 D118 -0.38928 -0.00026 0.00000 -0.00337 -0.00342 -0.39271 D119 1.30264 0.00028 0.00000 0.02565 0.02561 1.32825 D120 -2.24598 -0.00060 0.00000 -0.02323 -0.02318 -2.26916 D121 0.33663 0.00017 0.00000 0.00457 0.00459 0.34122 D122 -0.05146 -0.00004 0.00000 0.00025 0.00022 -0.05125 D123 1.64046 0.00049 0.00000 0.02928 0.02925 1.66971 D124 -1.90816 -0.00039 0.00000 -0.01961 -0.01954 -1.92770 D125 2.02504 0.00014 0.00000 -0.00152 -0.00150 2.02354 D126 1.63694 -0.00007 0.00000 -0.00584 -0.00587 1.63107 D127 -2.95432 0.00046 0.00000 0.02319 0.02316 -2.93115 D128 -0.21976 -0.00042 0.00000 -0.02570 -0.02563 -0.24538 D129 -0.87123 0.00061 0.00000 0.01740 0.01742 -0.85381 D130 -1.25932 0.00039 0.00000 0.01309 0.01305 -1.24628 D131 0.43260 0.00093 0.00000 0.04212 0.04208 0.47468 D132 -3.11602 0.00005 0.00000 -0.00677 -0.00671 -3.12273 Item Value Threshold Converged? Maximum Force 0.003575 0.000450 NO RMS Force 0.000597 0.000300 NO Maximum Displacement 0.057486 0.001800 NO RMS Displacement 0.008559 0.001200 NO Predicted change in Energy=-2.585210D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.438259 -0.001486 0.313467 2 1 0 1.793015 0.000049 1.328611 3 6 0 1.076765 1.209056 -0.249908 4 1 0 1.371509 2.127039 0.223743 5 1 0 0.918871 1.277887 -1.309231 6 6 0 1.081194 -1.207811 -0.247824 7 1 0 0.908528 -1.280234 -1.304130 8 1 0 1.365920 -2.126743 0.229658 9 6 0 -1.437889 -0.000713 -0.313585 10 1 0 -1.792090 0.000992 -1.328996 11 6 0 -1.076029 1.209602 0.249986 12 1 0 -1.370094 2.127727 -0.223717 13 1 0 -0.918306 1.277360 1.309411 14 6 0 -1.081752 -1.207321 0.247772 15 1 0 -0.910836 -1.279088 1.304462 16 1 0 -1.367377 -2.125920 -0.229792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075347 0.000000 3 C 1.383287 2.113394 0.000000 4 H 2.131461 2.433616 1.074203 0.000000 5 H 2.130659 3.058629 1.073235 1.809958 0.000000 6 C 1.377593 2.109684 2.416872 3.380516 2.707698 7 H 2.128951 3.058230 2.708552 3.762746 2.558147 8 H 2.128139 2.431739 3.382477 4.253790 3.762916 9 C 2.943708 3.624300 2.791250 3.564936 2.860148 10 H 3.623927 4.462719 3.294568 4.115755 2.996692 11 C 2.791489 3.295128 2.210071 2.613967 2.532873 12 H 3.564963 4.116066 2.613764 2.777879 2.672065 13 H 2.860201 2.997191 2.533071 2.672805 3.198829 14 C 2.794425 3.300037 3.278073 4.139689 3.550072 15 H 2.851769 2.991252 3.543655 4.240137 4.088685 16 H 3.560890 4.115391 4.134767 5.078863 4.240049 6 7 8 9 10 6 C 0.000000 7 H 1.072772 0.000000 8 H 1.074008 1.810605 0.000000 9 C 2.794134 2.850267 3.560402 0.000000 10 H 3.299379 2.989230 4.114570 1.075417 0.000000 11 C 3.278004 3.543025 4.134577 1.383263 2.113449 12 H 4.139470 4.239529 5.078567 2.131415 2.433665 13 H 3.549515 4.087690 4.239277 2.130153 3.058399 14 C 2.218998 2.524863 2.614721 1.377627 2.109691 15 H 2.526432 3.180384 2.656566 2.128404 3.057829 16 H 2.615100 2.655020 2.771643 2.128026 2.431540 11 12 13 14 15 11 C 0.000000 12 H 1.074162 0.000000 13 H 1.073243 1.810448 0.000000 14 C 2.416931 3.380531 2.706923 0.000000 15 H 2.707912 3.762000 2.556464 1.072827 0.000000 16 H 3.382422 4.253653 3.762064 1.073998 1.810936 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 1.439262 -0.001842 0.308592 2 1 0 1.797465 -0.000349 1.322525 3 6 0 1.076030 1.208748 -0.253562 4 1 0 1.372512 2.126692 0.219077 5 1 0 0.914548 1.277593 -1.312343 6 6 0 1.080121 -1.208120 -0.251473 7 1 0 0.903858 -1.280526 -1.307186 8 1 0 1.366336 -2.127089 0.225046 9 6 0 -1.438998 -0.000663 -0.308687 10 1 0 -1.796647 0.001084 -1.322890 11 6 0 -1.075054 1.209605 0.253641 12 1 0 -1.370595 2.127768 -0.219068 13 1 0 -0.913724 1.277348 1.312524 14 6 0 -1.081129 -1.207318 0.251467 15 1 0 -0.906636 -1.279101 1.307571 16 1 0 -1.368505 -2.125879 -0.225117 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5570781 3.6386628 2.3199758 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.4195654717 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.614516143 A.U. after 11 cycles Convg = 0.3172D-08 -V/T = 2.0022 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 0.000534357 0.000670504 -0.000596408 2 1 0.000107001 -0.000035797 0.000458829 3 6 -0.012706053 0.000185820 0.003416130 4 1 -0.000546100 0.000219551 0.000156741 5 1 -0.000649159 -0.000241451 0.000247916 6 6 -0.009670871 -0.000904592 0.002387148 7 1 -0.000218786 0.000387169 0.000053233 8 1 -0.000370819 -0.000293076 0.000101694 9 6 -0.000570968 0.000645833 0.000431105 10 1 -0.000094041 -0.000021235 -0.000423341 11 6 0.012736584 0.000039384 -0.003393656 12 1 0.000537262 0.000253179 -0.000110635 13 1 0.000647144 -0.000129554 -0.000258517 14 6 0.009521302 -0.000742647 -0.002289600 15 1 0.000325014 0.000286539 -0.000100233 16 1 0.000418134 -0.000319626 -0.000080406 ------------------------------------------------------------------- Cartesian Forces: Max 0.012736584 RMS 0.003380414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002792019 RMS 0.000502562 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 --- -0.02130 0.00458 0.01797 0.01857 0.02068 Eigenvalues --- 0.02533 0.03353 0.03778 0.03854 0.03894 Eigenvalues --- 0.04132 0.04218 0.04428 0.04918 0.04933 Eigenvalues --- 0.05028 0.05094 0.05607 0.05849 0.06180 Eigenvalues --- 0.06513 0.06538 0.06683 0.09455 0.09849 Eigenvalues --- 0.10263 0.10360 0.12270 0.25436 0.25595 Eigenvalues --- 0.25788 0.26780 0.27830 0.28342 0.28834 Eigenvalues --- 0.28954 0.32216 0.33125 0.33196 0.34049 Eigenvalues --- 0.36478 0.36482 Eigenvectors required to have negative eigenvalues: R11 R20 R14 R12 R25 1 0.31440 -0.30858 0.24061 0.23972 -0.23912 R22 R16 R24 R13 R21 1 -0.23838 0.16723 -0.16624 0.16441 -0.16378 RFO step: Lambda0=5.484219093D-05 Lambda=-5.24502188D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.449 Iteration 1 RMS(Cart)= 0.00860090 RMS(Int)= 0.00009705 Iteration 2 RMS(Cart)= 0.00006958 RMS(Int)= 0.00006550 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006550 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03211 0.00047 0.00000 0.00056 0.00056 2.03267 R2 2.61403 0.00080 0.00000 0.00171 0.00159 2.61563 R3 2.60327 0.00107 0.00000 0.00618 0.00605 2.60933 R4 5.27515 -0.00138 0.00000 -0.06340 -0.06336 5.21179 R5 5.40500 -0.00074 0.00000 -0.04030 -0.04026 5.36474 R6 5.28070 -0.00094 0.00000 -0.06906 -0.06903 5.21167 R7 5.38906 -0.00053 0.00000 -0.03779 -0.03776 5.35131 R8 2.02995 0.00082 0.00000 0.00121 0.00115 2.03110 R9 2.02812 0.00047 0.00000 0.00124 0.00118 2.02930 R10 5.27470 -0.00139 0.00000 -0.06374 -0.06370 5.21100 R11 4.17643 -0.00279 0.00000 -0.09193 -0.09194 4.08449 R12 4.93930 -0.00179 0.00000 -0.06875 -0.06873 4.87057 R13 4.78681 -0.00160 0.00000 -0.06128 -0.06126 4.72556 R14 4.93968 -0.00181 0.00000 -0.06875 -0.06873 4.87095 R15 5.40490 -0.00076 0.00000 -0.04144 -0.04140 5.36350 R16 4.78644 -0.00163 0.00000 -0.06218 -0.06216 4.72427 R17 2.02725 0.00031 0.00000 0.00135 0.00132 2.02857 R18 2.02958 0.00071 0.00000 0.00151 0.00145 2.03103 R19 5.28015 -0.00095 0.00000 -0.06945 -0.06943 5.21072 R20 4.19330 -0.00210 0.00000 -0.10705 -0.10710 4.08620 R21 4.77426 -0.00110 0.00000 -0.06578 -0.06575 4.70851 R22 4.94182 -0.00131 0.00000 -0.08021 -0.08017 4.86165 R23 5.38622 -0.00053 0.00000 -0.03858 -0.03854 5.34768 R24 4.77130 -0.00110 0.00000 -0.06627 -0.06625 4.70505 R25 4.94111 -0.00130 0.00000 -0.07994 -0.07991 4.86119 R26 2.03224 0.00043 0.00000 0.00053 0.00053 2.03277 R27 2.61399 0.00083 0.00000 0.00173 0.00162 2.61561 R28 2.60334 0.00108 0.00000 0.00617 0.00606 2.60940 R29 2.02987 0.00082 0.00000 0.00121 0.00115 2.03102 R30 2.02813 0.00048 0.00000 0.00123 0.00119 2.02932 R31 2.02735 0.00032 0.00000 0.00133 0.00130 2.02865 R32 2.02956 0.00072 0.00000 0.00151 0.00143 2.03100 A1 2.05945 0.00002 0.00000 -0.00001 -0.00003 2.05942 A2 2.06166 -0.00003 0.00000 -0.00087 -0.00088 2.06078 A3 1.89440 0.00008 0.00000 0.00186 0.00186 1.89626 A4 1.51322 -0.00008 0.00000 -0.00180 -0.00180 1.51143 A5 1.89686 0.00005 0.00000 0.00136 0.00136 1.89821 A6 1.51511 -0.00006 0.00000 -0.00240 -0.00238 1.51273 A7 2.13252 -0.00010 0.00000 -0.00400 -0.00417 2.12835 A8 1.70357 -0.00004 0.00000 -0.00183 -0.00180 1.70177 A9 1.89475 -0.00009 0.00000 -0.00281 -0.00286 1.89190 A10 1.70842 0.00007 0.00000 -0.00527 -0.00524 1.70318 A11 1.89637 0.00007 0.00000 -0.00584 -0.00586 1.89050 A12 0.89493 0.00054 0.00000 0.01241 0.01249 0.90742 A13 1.00076 0.00047 0.00000 0.01124 0.01126 1.01202 A14 0.99812 0.00050 0.00000 0.01194 0.01199 1.01011 A15 0.92807 0.00037 0.00000 0.00864 0.00863 0.93670 A16 2.09044 -0.00016 0.00000 -0.00456 -0.00467 2.08577 A17 2.09043 -0.00013 0.00000 -0.00322 -0.00335 2.08708 A18 1.43582 0.00009 0.00000 0.00280 0.00278 1.43860 A19 2.15094 0.00060 0.00000 0.01345 0.01353 2.16447 A20 2.00510 -0.00008 0.00000 -0.00514 -0.00534 1.99976 A21 2.24931 0.00047 0.00000 0.01505 0.01511 2.26442 A22 1.52286 0.00000 0.00000 0.00544 0.00540 1.52826 A23 1.49235 0.00002 0.00000 0.00412 0.00409 1.49643 A24 1.41985 0.00018 0.00000 0.00706 0.00702 1.42686 A25 2.08289 0.00063 0.00000 0.01716 0.01720 2.10009 A26 0.80818 0.00053 0.00000 0.01046 0.01054 0.81873 A27 0.81780 0.00047 0.00000 0.01056 0.01062 0.82842 A28 0.71825 0.00048 0.00000 0.00934 0.00940 0.72765 A29 2.09673 -0.00028 0.00000 -0.00480 -0.00503 2.09170 A30 2.09368 -0.00003 0.00000 -0.00579 -0.00598 2.08770 A31 1.43535 -0.00011 0.00000 0.00429 0.00425 1.43960 A32 2.14995 0.00037 0.00000 0.01689 0.01698 2.16692 A33 2.00718 0.00004 0.00000 -0.00550 -0.00584 2.00133 A34 2.06710 0.00056 0.00000 0.02285 0.02291 2.09001 A35 1.40239 0.00027 0.00000 0.01145 0.01141 1.41379 A36 2.23840 0.00046 0.00000 0.01774 0.01783 2.25623 A37 1.48241 0.00009 0.00000 0.00520 0.00518 1.48759 A38 1.51554 -0.00003 0.00000 0.00642 0.00639 1.52193 A39 0.81728 0.00038 0.00000 0.01198 0.01205 0.82933 A40 0.80610 0.00052 0.00000 0.01238 0.01249 0.81859 A41 0.71909 0.00039 0.00000 0.01068 0.01074 0.72983 A42 0.89500 0.00053 0.00000 0.01251 0.01258 0.90758 A43 1.00136 0.00046 0.00000 0.01151 0.01154 1.01290 A44 1.89397 0.00007 0.00000 0.00172 0.00172 1.89569 A45 1.70865 0.00007 0.00000 -0.00511 -0.00508 1.70357 A46 0.99850 0.00050 0.00000 0.01224 0.01229 1.01079 A47 0.92900 0.00037 0.00000 0.00909 0.00910 0.93810 A48 1.51276 -0.00008 0.00000 -0.00201 -0.00201 1.51076 A49 1.89692 0.00008 0.00000 -0.00543 -0.00544 1.89148 A50 1.89636 0.00005 0.00000 0.00127 0.00126 1.89763 A51 1.70375 -0.00004 0.00000 -0.00169 -0.00167 1.70208 A52 1.51448 -0.00006 0.00000 -0.00256 -0.00254 1.51194 A53 1.89549 -0.00010 0.00000 -0.00243 -0.00247 1.89302 A54 2.05948 0.00001 0.00000 0.00004 0.00002 2.05950 A55 2.06154 -0.00002 0.00000 -0.00073 -0.00075 2.06078 A56 2.13259 -0.00010 0.00000 -0.00412 -0.00428 2.12831 A57 0.80813 0.00052 0.00000 0.01042 0.01050 0.81863 A58 0.81798 0.00046 0.00000 0.01063 0.01070 0.82868 A59 1.43567 0.00008 0.00000 0.00268 0.00265 1.43832 A60 2.24905 0.00047 0.00000 0.01499 0.01504 2.26409 A61 0.71803 0.00049 0.00000 0.00938 0.00944 0.72748 A62 2.15070 0.00059 0.00000 0.01328 0.01335 2.16406 A63 1.52269 0.00001 0.00000 0.00544 0.00540 1.52809 A64 1.42038 0.00019 0.00000 0.00761 0.00758 1.42796 A65 1.49181 0.00003 0.00000 0.00398 0.00394 1.49575 A66 2.08314 0.00064 0.00000 0.01778 0.01783 2.10097 A67 2.09045 -0.00015 0.00000 -0.00457 -0.00467 2.08578 A68 2.08962 -0.00015 0.00000 -0.00342 -0.00358 2.08604 A69 2.00599 -0.00009 0.00000 -0.00507 -0.00526 2.00073 A70 0.81763 0.00037 0.00000 0.01203 0.01211 0.82974 A71 0.80614 0.00051 0.00000 0.01233 0.01243 0.81857 A72 1.43514 -0.00011 0.00000 0.00414 0.00411 1.43925 A73 2.23872 0.00044 0.00000 0.01752 0.01761 2.25633 A74 0.71921 0.00039 0.00000 0.01066 0.01072 0.72994 A75 2.06905 0.00055 0.00000 0.02323 0.02331 2.09235 A76 1.48231 0.00009 0.00000 0.00492 0.00489 1.48720 A77 2.14976 0.00036 0.00000 0.01667 0.01675 2.16651 A78 1.40419 0.00026 0.00000 0.01183 0.01180 1.41600 A79 1.51589 -0.00003 0.00000 0.00629 0.00626 1.52215 A80 2.09570 -0.00028 0.00000 -0.00499 -0.00526 2.09044 A81 2.09346 -0.00001 0.00000 -0.00579 -0.00596 2.08749 A82 2.00769 0.00003 0.00000 -0.00535 -0.00568 2.00201 D1 0.25777 0.00052 0.00000 0.01833 0.01833 0.27609 D2 2.91671 -0.00039 0.00000 -0.01310 -0.01307 2.90364 D3 -2.02329 -0.00005 0.00000 0.00000 0.00000 -2.02329 D4 -1.62710 0.00017 0.00000 0.00350 0.00352 -1.62358 D5 3.13554 0.00004 0.00000 -0.00310 -0.00309 3.13245 D6 -0.48871 -0.00087 0.00000 -0.03453 -0.03448 -0.52319 D7 0.85448 -0.00053 0.00000 -0.02143 -0.02141 0.83307 D8 1.25068 -0.00031 0.00000 -0.01793 -0.01790 1.23278 D9 2.28082 0.00056 0.00000 0.01877 0.01877 2.29959 D10 -1.34342 -0.00035 0.00000 -0.01266 -0.01263 -1.35605 D11 -0.00024 -0.00001 0.00000 0.00044 0.00045 0.00021 D12 0.39596 0.00021 0.00000 0.00394 0.00396 0.39992 D13 1.94083 0.00040 0.00000 0.01384 0.01383 1.95466 D14 -1.68342 -0.00050 0.00000 -0.01759 -0.01756 -1.70098 D15 -0.34023 -0.00017 0.00000 -0.00449 -0.00449 -0.34472 D16 0.05596 0.00006 0.00000 -0.00098 -0.00098 0.05499 D17 -2.93217 0.00030 0.00000 0.01859 0.01854 -2.91363 D18 -0.24465 -0.00035 0.00000 -0.02310 -0.02305 -0.26771 D19 2.02408 0.00012 0.00000 -0.00095 -0.00092 2.02316 D20 1.63165 -0.00011 0.00000 -0.00516 -0.00517 1.62647 D21 0.47357 0.00078 0.00000 0.03992 0.03985 0.51342 D22 -3.12211 0.00013 0.00000 -0.00176 -0.00174 -3.12385 D23 -0.85337 0.00060 0.00000 0.02039 0.02039 -0.83298 D24 -1.24581 0.00037 0.00000 0.01618 0.01614 -1.22967 D25 1.32681 0.00017 0.00000 0.02019 0.02012 1.34694 D26 -2.26886 -0.00048 0.00000 -0.02149 -0.02147 -2.29033 D27 -0.00012 -0.00001 0.00000 0.00066 0.00066 0.00054 D28 -0.39256 -0.00024 0.00000 -0.00355 -0.00359 -0.39615 D29 1.66841 0.00037 0.00000 0.02446 0.02441 1.69282 D30 -1.92726 -0.00028 0.00000 -0.01722 -0.01718 -1.94444 D31 0.34148 0.00018 0.00000 0.00493 0.00495 0.34643 D32 -0.05096 -0.00004 0.00000 0.00072 0.00070 -0.05026 D33 1.45347 -0.00020 0.00000 -0.00362 -0.00365 1.44982 D34 2.46315 0.00000 0.00000 -0.00081 -0.00082 2.46233 D35 -2.15100 -0.00001 0.00000 0.00152 0.00153 -2.14947 D36 1.99801 -0.00005 0.00000 0.00007 0.00006 1.99808 D37 -2.67847 -0.00016 0.00000 -0.00646 -0.00651 -2.68498 D38 -1.66880 0.00004 0.00000 -0.00366 -0.00367 -1.67247 D39 0.00024 0.00002 0.00000 -0.00133 -0.00132 -0.00108 D40 -2.13393 -0.00001 0.00000 -0.00278 -0.00279 -2.13672 D41 -3.09406 -0.00008 0.00000 -0.00069 -0.00068 -3.09474 D42 -2.08439 0.00012 0.00000 0.00212 0.00215 -2.08223 D43 -0.41535 0.00010 0.00000 0.00445 0.00451 -0.41084 D44 -2.54952 0.00007 0.00000 0.00299 0.00304 -2.54649 D45 2.73555 -0.00008 0.00000 -0.00210 -0.00209 2.73346 D46 -2.53797 0.00012 0.00000 0.00071 0.00075 -2.53722 D47 -0.86893 0.00011 0.00000 0.00304 0.00310 -0.86583 D48 -3.00310 0.00007 0.00000 0.00159 0.00163 -3.00148 D49 -2.46606 0.00002 0.00000 0.00197 0.00199 -2.46407 D50 -1.45345 0.00013 0.00000 0.00491 0.00494 -1.44851 D51 2.14779 0.00004 0.00000 -0.00129 -0.00130 2.14649 D52 -2.00122 0.00008 0.00000 0.00050 0.00048 -2.00074 D53 1.66982 0.00000 0.00000 0.00237 0.00239 1.67221 D54 2.68242 0.00011 0.00000 0.00530 0.00535 2.68777 D55 0.00048 0.00002 0.00000 -0.00090 -0.00090 -0.00041 D56 2.13465 0.00006 0.00000 0.00089 0.00088 2.13554 D57 2.08652 -0.00016 0.00000 -0.00205 -0.00207 2.08445 D58 3.09912 -0.00004 0.00000 0.00088 0.00088 3.10001 D59 0.41718 -0.00014 0.00000 -0.00532 -0.00536 0.41182 D60 2.55135 -0.00010 0.00000 -0.00353 -0.00358 2.54777 D61 2.54085 -0.00011 0.00000 -0.00116 -0.00117 2.53968 D62 -2.72973 0.00000 0.00000 0.00177 0.00178 -2.72794 D63 0.87152 -0.00009 0.00000 -0.00443 -0.00446 0.86706 D64 3.00569 -0.00005 0.00000 -0.00264 -0.00268 3.00301 D65 -0.41520 0.00010 0.00000 0.00469 0.00475 -0.41046 D66 -0.86865 0.00010 0.00000 0.00332 0.00338 -0.86527 D67 -2.15056 -0.00002 0.00000 0.00177 0.00178 -2.14878 D68 0.00048 0.00002 0.00000 -0.00090 -0.00090 -0.00041 D69 -2.54958 0.00008 0.00000 0.00308 0.00312 -2.54646 D70 -3.00303 0.00008 0.00000 0.00171 0.00175 -3.00127 D71 1.99824 -0.00004 0.00000 0.00016 0.00016 1.99840 D72 -2.13390 0.00000 0.00000 -0.00251 -0.00252 -2.13642 D73 -3.09404 -0.00008 0.00000 -0.00052 -0.00051 -3.09456 D74 2.73570 -0.00008 0.00000 -0.00189 -0.00188 2.73382 D75 1.45379 -0.00020 0.00000 -0.00344 -0.00348 1.45031 D76 -2.67836 -0.00016 0.00000 -0.00611 -0.00616 -2.68451 D77 -2.08399 0.00012 0.00000 0.00224 0.00228 -2.08171 D78 -2.53743 0.00012 0.00000 0.00087 0.00091 -2.53652 D79 2.46384 0.00000 0.00000 -0.00068 -0.00068 2.46315 D80 -1.66830 0.00004 0.00000 -0.00335 -0.00336 -1.67167 D81 2.01631 0.00014 0.00000 0.00091 0.00095 2.01726 D82 0.94612 -0.00044 0.00000 -0.00974 -0.00986 0.93626 D83 0.41705 -0.00014 0.00000 -0.00557 -0.00561 0.41145 D84 0.87123 -0.00009 0.00000 -0.00472 -0.00475 0.86648 D85 2.14749 0.00003 0.00000 -0.00163 -0.00163 2.14585 D86 0.00024 0.00002 0.00000 -0.00133 -0.00132 -0.00108 D87 2.55158 -0.00011 0.00000 -0.00359 -0.00364 2.54795 D88 3.00576 -0.00007 0.00000 -0.00275 -0.00278 3.00297 D89 -2.00117 0.00006 0.00000 0.00035 0.00033 -2.00083 D90 2.13477 0.00005 0.00000 0.00065 0.00065 2.13542 D91 2.08644 -0.00016 0.00000 -0.00220 -0.00222 2.08421 D92 2.54061 -0.00011 0.00000 -0.00136 -0.00137 2.53924 D93 -2.46631 0.00002 0.00000 0.00174 0.00175 -2.46457 D94 1.66963 0.00000 0.00000 0.00204 0.00206 1.67169 D95 3.09907 -0.00005 0.00000 0.00075 0.00075 3.09982 D96 -2.72994 0.00000 0.00000 0.00159 0.00160 -2.72834 D97 -1.45368 0.00012 0.00000 0.00468 0.00472 -1.44896 D98 2.68226 0.00011 0.00000 0.00499 0.00503 2.68729 D99 -2.01149 -0.00016 0.00000 -0.00218 -0.00223 -2.01372 D100 -0.95705 0.00043 0.00000 0.01344 0.01361 -0.94344 D101 -0.00012 -0.00001 0.00000 0.00065 0.00066 0.00054 D102 0.39610 0.00020 0.00000 0.00415 0.00417 0.40027 D103 2.28053 0.00056 0.00000 0.01882 0.01882 2.29935 D104 -1.34324 -0.00036 0.00000 -0.01292 -0.01288 -1.35612 D105 -0.33997 -0.00017 0.00000 -0.00423 -0.00424 -0.34420 D106 0.05625 0.00005 0.00000 -0.00073 -0.00073 0.05552 D107 1.94068 0.00040 0.00000 0.01394 0.01392 1.95461 D108 -1.68309 -0.00051 0.00000 -0.01781 -0.01777 -1.70086 D109 -2.02271 -0.00005 0.00000 0.00022 0.00022 -2.02249 D110 -1.62649 0.00016 0.00000 0.00372 0.00373 -1.62276 D111 0.25794 0.00052 0.00000 0.01839 0.01838 0.27632 D112 2.91736 -0.00039 0.00000 -0.01335 -0.01331 2.90404 D113 0.85494 -0.00053 0.00000 -0.02090 -0.02089 0.83404 D114 1.25115 -0.00032 0.00000 -0.01740 -0.01738 1.23377 D115 3.13559 0.00004 0.00000 -0.00274 -0.00273 3.13286 D116 -0.48818 -0.00088 0.00000 -0.03448 -0.03443 -0.52261 D117 -0.00024 -0.00001 0.00000 0.00044 0.00045 0.00021 D118 -0.39271 -0.00023 0.00000 -0.00378 -0.00381 -0.39651 D119 1.32825 0.00016 0.00000 0.02018 0.02011 1.34836 D120 -2.26916 -0.00047 0.00000 -0.02135 -0.02133 -2.29049 D121 0.34122 0.00018 0.00000 0.00466 0.00468 0.34590 D122 -0.05125 -0.00004 0.00000 0.00044 0.00043 -0.05082 D123 1.66971 0.00035 0.00000 0.02440 0.02434 1.69406 D124 -1.92770 -0.00027 0.00000 -0.01713 -0.01710 -1.94480 D125 2.02354 0.00012 0.00000 -0.00117 -0.00114 2.02240 D126 1.63107 -0.00011 0.00000 -0.00539 -0.00540 1.62568 D127 -2.93115 0.00029 0.00000 0.01857 0.01852 -2.91263 D128 -0.24538 -0.00034 0.00000 -0.02296 -0.02292 -0.26830 D129 -0.85381 0.00060 0.00000 0.01987 0.01988 -0.83393 D130 -1.24628 0.00037 0.00000 0.01565 0.01562 -1.23066 D131 0.47468 0.00077 0.00000 0.03961 0.03954 0.51422 D132 -3.12273 0.00014 0.00000 -0.00192 -0.00190 -3.12464 Item Value Threshold Converged? Maximum Force 0.002792 0.000450 NO RMS Force 0.000503 0.000300 NO Maximum Displacement 0.053083 0.001800 NO RMS Displacement 0.008597 0.001200 NO Predicted change in Energy=-2.088855D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.425089 -0.000911 0.313548 2 1 0 1.780758 0.000121 1.328686 3 6 0 1.052785 1.209238 -0.245688 4 1 0 1.357128 2.126075 0.225492 5 1 0 0.905909 1.279872 -1.307109 6 6 0 1.053104 -1.208381 -0.243444 7 1 0 0.896334 -1.282318 -1.302829 8 1 0 1.349284 -2.126005 0.231300 9 6 0 -1.424474 -0.000133 -0.313873 10 1 0 -1.779351 0.001109 -1.329346 11 6 0 -1.052013 1.209758 0.245798 12 1 0 -1.355675 2.126773 -0.225378 13 1 0 -0.905856 1.279031 1.307418 14 6 0 -1.053689 -1.207861 0.243453 15 1 0 -0.899004 -1.280791 1.303260 16 1 0 -1.350641 -2.125181 -0.231359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075642 0.000000 3 C 1.384130 2.114370 0.000000 4 H 2.129892 2.432320 1.074814 0.000000 5 H 2.129902 3.057865 1.073860 1.807905 0.000000 6 C 1.380796 2.112238 2.417620 3.380965 2.710065 7 H 2.129380 3.058059 2.711065 3.763673 2.562211 8 H 2.128035 2.431221 3.382199 4.252090 3.763413 9 C 2.917819 3.601598 2.757542 3.542454 2.838242 10 H 3.601047 4.442917 3.264182 4.095180 2.974282 11 C 2.757960 3.265036 2.161419 2.577597 2.499978 12 H 3.542616 4.095726 2.577394 2.750015 2.646157 13 H 2.838897 2.975560 2.500656 2.647479 3.180919 14 C 2.757895 3.266656 3.243279 4.114303 3.526058 15 H 2.831789 2.970270 3.522635 4.225925 4.077834 16 H 3.537531 4.093447 4.110354 5.061018 4.224174 6 7 8 9 10 6 C 0.000000 7 H 1.073471 0.000000 8 H 1.074773 1.808459 0.000000 9 C 2.757393 2.829873 3.536986 0.000000 10 H 3.265708 2.967689 4.092503 1.075698 0.000000 11 C 3.243189 3.522037 4.110201 1.384122 2.114458 12 H 4.114097 4.225440 5.060778 2.129858 2.432426 13 H 3.525608 4.076982 4.223500 2.129273 3.057548 14 C 2.162324 2.489804 2.572434 1.380833 2.112318 15 H 2.491638 3.164639 2.630262 2.128690 3.057596 16 H 2.572675 2.628186 2.739278 2.127931 2.431147 11 12 13 14 15 11 C 0.000000 12 H 1.074771 0.000000 13 H 1.073870 1.808443 0.000000 14 C 2.417621 3.380944 2.708968 0.000000 15 H 2.710069 3.762549 2.559834 1.073516 0.000000 16 H 3.382111 4.251961 3.762223 1.074757 1.808874 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 1.427498 -0.001394 0.302036 2 1 0 1.791366 -0.000430 1.314264 3 6 0 1.050928 1.208829 -0.254176 4 1 0 1.359258 2.125606 0.214523 5 1 0 0.895487 1.279490 -1.314375 6 6 0 1.050775 -1.208790 -0.251923 7 1 0 0.885427 -1.282698 -1.310005 8 1 0 1.350599 -2.126472 0.220414 9 6 0 -1.427046 -0.000039 -0.302317 10 1 0 -1.790125 0.001271 -1.314887 11 6 0 -1.049825 1.209778 0.254317 12 1 0 -1.357102 2.126853 -0.214391 13 1 0 -0.895073 1.279024 1.314720 14 6 0 -1.052011 -1.207841 0.251998 15 1 0 -0.888773 -1.280799 1.310519 16 1 0 -1.352979 -2.125102 -0.220392 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5595453 3.7476936 2.3621302 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5746939004 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.616586405 A.U. after 11 cycles Convg = 0.3734D-08 -V/T = 2.0021 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 0.001175126 0.000800406 -0.000291699 2 1 0.000089258 -0.000033793 0.000247956 3 6 -0.008977300 -0.000264800 0.002583270 4 1 -0.000884601 0.000152191 0.000217897 5 1 -0.000884030 -0.000255732 0.000514170 6 6 -0.007803226 -0.000657151 0.001930293 7 1 -0.000312290 0.000381178 0.000285954 8 1 -0.000633690 -0.000135369 0.000067278 9 6 -0.001245410 0.000788022 0.000161782 10 1 -0.000070174 -0.000025048 -0.000224071 11 6 0.008978039 -0.000446831 -0.002569385 12 1 0.000883859 0.000188360 -0.000170071 13 1 0.000913428 -0.000125676 -0.000527753 14 6 0.007654517 -0.000455484 -0.001860488 15 1 0.000438124 0.000257183 -0.000327899 16 1 0.000678370 -0.000167457 -0.000037234 ------------------------------------------------------------------- Cartesian Forces: Max 0.008978039 RMS 0.002549611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001975575 RMS 0.000380697 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 --- -0.02127 0.00498 0.01784 0.01866 0.02060 Eigenvalues --- 0.02492 0.03323 0.03756 0.03813 0.03922 Eigenvalues --- 0.04149 0.04199 0.04434 0.04938 0.04939 Eigenvalues --- 0.04984 0.05128 0.05639 0.05873 0.06156 Eigenvalues --- 0.06580 0.06602 0.06705 0.09491 0.09926 Eigenvalues --- 0.10300 0.10408 0.12391 0.25243 0.25411 Eigenvalues --- 0.25547 0.26640 0.27590 0.28104 0.28618 Eigenvalues --- 0.28729 0.32101 0.32983 0.33045 0.33885 Eigenvalues --- 0.36478 0.36482 Eigenvectors required to have negative eigenvalues: R20 R11 R25 R22 R14 1 0.31343 -0.31067 0.24227 0.24153 -0.23671 R12 R24 R21 R16 R13 1 -0.23579 0.16924 0.16680 -0.16371 -0.16091 RFO step: Lambda0=7.496185592D-06 Lambda=-3.60686025D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.504 Iteration 1 RMS(Cart)= 0.00870280 RMS(Int)= 0.00009192 Iteration 2 RMS(Cart)= 0.00006617 RMS(Int)= 0.00006173 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006173 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03267 0.00026 0.00000 0.00035 0.00035 2.03302 R2 2.61563 0.00038 0.00000 0.00261 0.00251 2.61814 R3 2.60933 0.00080 0.00000 0.00528 0.00517 2.61450 R4 5.21179 -0.00094 0.00000 -0.06221 -0.06218 5.14961 R5 5.36474 -0.00067 0.00000 -0.04354 -0.04349 5.32125 R6 5.21167 -0.00062 0.00000 -0.06314 -0.06312 5.14855 R7 5.35131 -0.00043 0.00000 -0.03864 -0.03859 5.31272 R8 2.03110 0.00053 0.00000 0.00081 0.00072 2.03182 R9 2.02930 0.00026 0.00000 0.00079 0.00071 2.03001 R10 5.21100 -0.00093 0.00000 -0.06247 -0.06245 5.14855 R11 4.08449 -0.00198 0.00000 -0.09624 -0.09627 3.98822 R12 4.87057 -0.00143 0.00000 -0.07512 -0.07509 4.79548 R13 4.72556 -0.00137 0.00000 -0.06893 -0.06890 4.65666 R14 4.87095 -0.00143 0.00000 -0.07502 -0.07499 4.79596 R15 5.36350 -0.00069 0.00000 -0.04463 -0.04459 5.31891 R16 4.72427 -0.00137 0.00000 -0.06962 -0.06959 4.65468 R17 2.02857 0.00013 0.00000 0.00098 0.00093 2.02950 R18 2.03103 0.00046 0.00000 0.00091 0.00083 2.03185 R19 5.21072 -0.00061 0.00000 -0.06337 -0.06336 5.14736 R20 4.08620 -0.00165 0.00000 -0.09993 -0.09998 3.98622 R21 4.70851 -0.00103 0.00000 -0.06528 -0.06525 4.64326 R22 4.86165 -0.00118 0.00000 -0.07687 -0.07685 4.78480 R23 5.34768 -0.00043 0.00000 -0.03912 -0.03907 5.30861 R24 4.70505 -0.00101 0.00000 -0.06532 -0.06530 4.63975 R25 4.86119 -0.00116 0.00000 -0.07642 -0.07640 4.78479 R26 2.03277 0.00023 0.00000 0.00031 0.00031 2.03309 R27 2.61561 0.00038 0.00000 0.00260 0.00251 2.61812 R28 2.60940 0.00079 0.00000 0.00523 0.00513 2.61453 R29 2.03102 0.00054 0.00000 0.00084 0.00074 2.03177 R30 2.02932 0.00027 0.00000 0.00079 0.00072 2.03004 R31 2.02865 0.00016 0.00000 0.00096 0.00091 2.02957 R32 2.03100 0.00047 0.00000 0.00093 0.00084 2.03184 A1 2.05942 0.00007 0.00000 0.00011 0.00009 2.05951 A2 2.06078 0.00002 0.00000 -0.00038 -0.00040 2.06038 A3 1.89626 0.00010 0.00000 0.00227 0.00227 1.89853 A4 1.51143 -0.00001 0.00000 -0.00146 -0.00145 1.50997 A5 1.89821 0.00007 0.00000 0.00189 0.00189 1.90010 A6 1.51273 0.00000 0.00000 -0.00167 -0.00166 1.51107 A7 2.12835 -0.00020 0.00000 -0.00542 -0.00562 2.12273 A8 1.70177 -0.00013 0.00000 -0.00438 -0.00436 1.69741 A9 1.89190 -0.00015 0.00000 -0.00546 -0.00551 1.88639 A10 1.70318 -0.00010 0.00000 -0.00539 -0.00538 1.69780 A11 1.89050 -0.00007 0.00000 -0.00577 -0.00579 1.88471 A12 0.90742 0.00031 0.00000 0.01169 0.01175 0.91917 A13 1.01202 0.00028 0.00000 0.01068 0.01071 1.02272 A14 1.01011 0.00032 0.00000 0.01138 0.01142 1.02153 A15 0.93670 0.00024 0.00000 0.00821 0.00821 0.94490 A16 2.08577 -0.00015 0.00000 -0.00445 -0.00458 2.08119 A17 2.08708 -0.00004 0.00000 -0.00395 -0.00406 2.08302 A18 1.43860 0.00020 0.00000 0.00489 0.00488 1.44348 A19 2.16447 0.00052 0.00000 0.01633 0.01644 2.18091 A20 1.99976 -0.00004 0.00000 -0.00486 -0.00502 1.99473 A21 2.26442 0.00020 0.00000 0.01376 0.01381 2.27823 A22 1.52826 -0.00009 0.00000 0.00318 0.00314 1.53140 A23 1.49643 -0.00008 0.00000 0.00283 0.00278 1.49922 A24 1.42686 0.00002 0.00000 0.00534 0.00528 1.43215 A25 2.10009 0.00035 0.00000 0.01614 0.01620 2.11629 A26 0.81873 0.00033 0.00000 0.01121 0.01130 0.83003 A27 0.82842 0.00032 0.00000 0.01119 0.01128 0.83970 A28 0.72765 0.00036 0.00000 0.01056 0.01065 0.73829 A29 2.09170 -0.00021 0.00000 -0.00560 -0.00578 2.08593 A30 2.08770 -0.00005 0.00000 -0.00491 -0.00507 2.08262 A31 1.43960 0.00002 0.00000 0.00486 0.00484 1.44444 A32 2.16692 0.00037 0.00000 0.01684 0.01695 2.18387 A33 2.00133 0.00005 0.00000 -0.00490 -0.00515 1.99618 A34 2.09001 0.00038 0.00000 0.02004 0.02011 2.11011 A35 1.41379 0.00017 0.00000 0.00940 0.00936 1.42315 A36 2.25623 0.00027 0.00000 0.01543 0.01550 2.27172 A37 1.48759 0.00002 0.00000 0.00424 0.00421 1.49180 A38 1.52193 -0.00008 0.00000 0.00419 0.00415 1.52608 A39 0.82933 0.00028 0.00000 0.01125 0.01133 0.84066 A40 0.81859 0.00037 0.00000 0.01186 0.01196 0.83055 A41 0.72983 0.00030 0.00000 0.01057 0.01065 0.74047 A42 0.90758 0.00031 0.00000 0.01178 0.01184 0.91943 A43 1.01290 0.00026 0.00000 0.01079 0.01082 1.02372 A44 1.89569 0.00010 0.00000 0.00212 0.00213 1.89782 A45 1.70357 -0.00010 0.00000 -0.00529 -0.00528 1.69829 A46 1.01079 0.00031 0.00000 0.01157 0.01161 1.02240 A47 0.93810 0.00021 0.00000 0.00837 0.00839 0.94648 A48 1.51076 -0.00001 0.00000 -0.00167 -0.00167 1.50909 A49 1.89148 -0.00008 0.00000 -0.00552 -0.00553 1.88595 A50 1.89763 0.00007 0.00000 0.00176 0.00176 1.89939 A51 1.70208 -0.00013 0.00000 -0.00426 -0.00425 1.69784 A52 1.51194 0.00001 0.00000 -0.00185 -0.00184 1.51010 A53 1.89302 -0.00017 0.00000 -0.00527 -0.00531 1.88771 A54 2.05950 0.00007 0.00000 0.00017 0.00014 2.05964 A55 2.06078 0.00002 0.00000 -0.00027 -0.00030 2.06048 A56 2.12831 -0.00020 0.00000 -0.00554 -0.00573 2.12259 A57 0.81863 0.00033 0.00000 0.01117 0.01126 0.82989 A58 0.82868 0.00031 0.00000 0.01119 0.01129 0.83997 A59 1.43832 0.00020 0.00000 0.00480 0.00478 1.44310 A60 2.26409 0.00020 0.00000 0.01364 0.01369 2.27778 A61 0.72748 0.00036 0.00000 0.01064 0.01073 0.73820 A62 2.16406 0.00052 0.00000 0.01618 0.01628 2.18033 A63 1.52809 -0.00009 0.00000 0.00313 0.00309 1.53118 A64 1.42796 0.00000 0.00000 0.00570 0.00565 1.43361 A65 1.49575 -0.00007 0.00000 0.00274 0.00269 1.49844 A66 2.10097 0.00035 0.00000 0.01663 0.01671 2.11767 A67 2.08578 -0.00015 0.00000 -0.00444 -0.00456 2.08122 A68 2.08604 -0.00001 0.00000 -0.00387 -0.00401 2.08203 A69 2.00073 -0.00008 0.00000 -0.00504 -0.00520 1.99553 A70 0.82974 0.00027 0.00000 0.01121 0.01128 0.84102 A71 0.81857 0.00037 0.00000 0.01179 0.01189 0.83046 A72 1.43925 0.00003 0.00000 0.00478 0.00476 1.44401 A73 2.25633 0.00026 0.00000 0.01513 0.01519 2.27152 A74 0.72994 0.00030 0.00000 0.01058 0.01065 0.74059 A75 2.09235 0.00036 0.00000 0.02012 0.02020 2.11255 A76 1.48720 0.00002 0.00000 0.00401 0.00398 1.49118 A77 2.16651 0.00036 0.00000 0.01667 0.01677 2.18328 A78 1.41600 0.00014 0.00000 0.00943 0.00940 1.42540 A79 1.52215 -0.00009 0.00000 0.00397 0.00393 1.52609 A80 2.09044 -0.00017 0.00000 -0.00540 -0.00560 2.08484 A81 2.08749 -0.00004 0.00000 -0.00486 -0.00501 2.08249 A82 2.00201 0.00001 0.00000 -0.00505 -0.00528 1.99673 D1 0.27609 0.00030 0.00000 0.01870 0.01870 0.29479 D2 2.90364 -0.00022 0.00000 -0.01127 -0.01124 2.89240 D3 -2.02329 -0.00002 0.00000 0.00059 0.00059 -2.02270 D4 -1.62358 0.00014 0.00000 0.00455 0.00456 -1.61902 D5 3.13245 -0.00016 0.00000 -0.00420 -0.00417 3.12828 D6 -0.52319 -0.00068 0.00000 -0.03417 -0.03411 -0.55730 D7 0.83307 -0.00048 0.00000 -0.02231 -0.02228 0.81079 D8 1.23278 -0.00032 0.00000 -0.01835 -0.01830 1.21447 D9 2.29959 0.00032 0.00000 0.01815 0.01815 2.31774 D10 -1.35605 -0.00019 0.00000 -0.01183 -0.01179 -1.36784 D11 0.00021 0.00000 0.00000 0.00004 0.00004 0.00025 D12 0.39992 0.00017 0.00000 0.00400 0.00401 0.40393 D13 1.95466 0.00024 0.00000 0.01362 0.01361 1.96827 D14 -1.70098 -0.00027 0.00000 -0.01635 -0.01633 -1.71731 D15 -0.34472 -0.00008 0.00000 -0.00449 -0.00450 -0.34922 D16 0.05499 0.00008 0.00000 -0.00053 -0.00052 0.05446 D17 -2.91363 0.00020 0.00000 0.01543 0.01538 -2.89825 D18 -0.26771 -0.00026 0.00000 -0.02070 -0.02068 -0.28838 D19 2.02316 0.00007 0.00000 -0.00074 -0.00072 2.02244 D20 1.62647 -0.00012 0.00000 -0.00509 -0.00510 1.62138 D21 0.51342 0.00066 0.00000 0.03827 0.03818 0.55160 D22 -3.12385 0.00020 0.00000 0.00214 0.00212 -3.12172 D23 -0.83298 0.00052 0.00000 0.02210 0.02208 -0.81090 D24 -1.22967 0.00033 0.00000 0.01776 0.01770 -1.21197 D25 1.34694 0.00014 0.00000 0.01639 0.01633 1.36327 D26 -2.29033 -0.00032 0.00000 -0.01973 -0.01973 -2.31005 D27 0.00054 0.00000 0.00000 0.00023 0.00023 0.00077 D28 -0.39615 -0.00019 0.00000 -0.00412 -0.00415 -0.40029 D29 1.69282 0.00024 0.00000 0.02062 0.02057 1.71339 D30 -1.94444 -0.00022 0.00000 -0.01551 -0.01549 -1.95993 D31 0.34643 0.00011 0.00000 0.00445 0.00447 0.35089 D32 -0.05026 -0.00008 0.00000 0.00010 0.00009 -0.05017 D33 1.44982 -0.00016 0.00000 -0.00413 -0.00419 1.44563 D34 2.46233 0.00004 0.00000 -0.00012 -0.00013 2.46220 D35 -2.14947 -0.00002 0.00000 0.00177 0.00179 -2.14768 D36 1.99808 -0.00008 0.00000 -0.00158 -0.00160 1.99648 D37 -2.68498 -0.00015 0.00000 -0.00634 -0.00641 -2.69139 D38 -1.67247 0.00005 0.00000 -0.00233 -0.00235 -1.67482 D39 -0.00108 -0.00001 0.00000 -0.00044 -0.00043 -0.00151 D40 -2.13672 -0.00007 0.00000 -0.00379 -0.00382 -2.14054 D41 -3.09474 -0.00008 0.00000 -0.00092 -0.00094 -3.09568 D42 -2.08223 0.00012 0.00000 0.00309 0.00313 -2.07911 D43 -0.41084 0.00006 0.00000 0.00498 0.00504 -0.40580 D44 -2.54649 0.00000 0.00000 0.00163 0.00166 -2.54483 D45 2.73346 -0.00008 0.00000 -0.00227 -0.00229 2.73116 D46 -2.53722 0.00012 0.00000 0.00174 0.00177 -2.53545 D47 -0.86583 0.00006 0.00000 0.00363 0.00368 -0.86215 D48 -3.00148 0.00000 0.00000 0.00028 0.00030 -3.00118 D49 -2.46407 -0.00001 0.00000 0.00084 0.00086 -2.46321 D50 -1.44851 0.00010 0.00000 0.00442 0.00448 -1.44403 D51 2.14649 0.00003 0.00000 -0.00138 -0.00140 2.14510 D52 -2.00074 0.00009 0.00000 0.00181 0.00181 -1.99893 D53 1.67221 -0.00005 0.00000 0.00215 0.00218 1.67439 D54 2.68777 0.00006 0.00000 0.00573 0.00580 2.69357 D55 -0.00041 -0.00001 0.00000 -0.00007 -0.00007 -0.00049 D56 2.13554 0.00005 0.00000 0.00311 0.00313 2.13867 D57 2.08445 -0.00016 0.00000 -0.00320 -0.00323 2.08122 D58 3.10001 -0.00005 0.00000 0.00037 0.00039 3.10040 D59 0.41182 -0.00012 0.00000 -0.00543 -0.00548 0.40634 D60 2.54777 -0.00005 0.00000 -0.00224 -0.00228 2.54550 D61 2.53968 -0.00012 0.00000 -0.00201 -0.00202 2.53766 D62 -2.72794 -0.00001 0.00000 0.00156 0.00159 -2.72635 D63 0.86706 -0.00008 0.00000 -0.00424 -0.00428 0.86278 D64 3.00301 -0.00002 0.00000 -0.00105 -0.00107 3.00193 D65 -0.41046 0.00006 0.00000 0.00519 0.00525 -0.40521 D66 -0.86527 0.00005 0.00000 0.00381 0.00387 -0.86140 D67 -2.14878 -0.00002 0.00000 0.00202 0.00204 -2.14674 D68 -0.00041 -0.00001 0.00000 -0.00007 -0.00007 -0.00049 D69 -2.54646 0.00001 0.00000 0.00171 0.00174 -2.54472 D70 -3.00127 0.00001 0.00000 0.00034 0.00036 -3.00091 D71 1.99840 -0.00007 0.00000 -0.00146 -0.00147 1.99694 D72 -2.13642 -0.00005 0.00000 -0.00355 -0.00358 -2.14000 D73 -3.09456 -0.00008 0.00000 -0.00079 -0.00080 -3.09536 D74 2.73382 -0.00008 0.00000 -0.00217 -0.00219 2.73163 D75 1.45031 -0.00016 0.00000 -0.00396 -0.00401 1.44629 D76 -2.68451 -0.00014 0.00000 -0.00605 -0.00613 -2.69064 D77 -2.08171 0.00011 0.00000 0.00308 0.00312 -2.07859 D78 -2.53652 0.00011 0.00000 0.00171 0.00174 -2.53478 D79 2.46315 0.00003 0.00000 -0.00009 -0.00009 2.46307 D80 -1.67167 0.00004 0.00000 -0.00218 -0.00220 -1.67387 D81 2.01726 0.00013 0.00000 0.00245 0.00249 2.01974 D82 0.93626 -0.00032 0.00000 -0.01095 -0.01107 0.92519 D83 0.41145 -0.00012 0.00000 -0.00564 -0.00570 0.40575 D84 0.86648 -0.00008 0.00000 -0.00444 -0.00448 0.86199 D85 2.14585 0.00003 0.00000 -0.00168 -0.00169 2.14416 D86 -0.00108 -0.00001 0.00000 -0.00044 -0.00043 -0.00151 D87 2.54795 -0.00007 0.00000 -0.00233 -0.00237 2.54557 D88 3.00297 -0.00003 0.00000 -0.00113 -0.00116 3.00181 D89 -2.00083 0.00008 0.00000 0.00163 0.00163 -1.99920 D90 2.13542 0.00004 0.00000 0.00287 0.00289 2.13831 D91 2.08421 -0.00015 0.00000 -0.00324 -0.00326 2.08095 D92 2.53924 -0.00011 0.00000 -0.00203 -0.00205 2.53719 D93 -2.46457 0.00000 0.00000 0.00073 0.00074 -2.46383 D94 1.67169 -0.00004 0.00000 0.00197 0.00200 1.67369 D95 3.09982 -0.00005 0.00000 0.00027 0.00029 3.10011 D96 -2.72834 -0.00001 0.00000 0.00147 0.00150 -2.72684 D97 -1.44896 0.00010 0.00000 0.00424 0.00429 -1.44467 D98 2.68729 0.00006 0.00000 0.00548 0.00555 2.69284 D99 -2.01372 -0.00017 0.00000 -0.00328 -0.00331 -2.01703 D100 -0.94344 0.00038 0.00000 0.01341 0.01354 -0.92990 D101 0.00054 0.00000 0.00000 0.00023 0.00023 0.00077 D102 0.40027 0.00016 0.00000 0.00419 0.00420 0.40447 D103 2.29935 0.00033 0.00000 0.01814 0.01814 2.31749 D104 -1.35612 -0.00020 0.00000 -0.01207 -0.01203 -1.36815 D105 -0.34420 -0.00008 0.00000 -0.00433 -0.00434 -0.34854 D106 0.05552 0.00008 0.00000 -0.00036 -0.00036 0.05516 D107 1.95461 0.00024 0.00000 0.01358 0.01357 1.96818 D108 -1.70086 -0.00028 0.00000 -0.01662 -0.01659 -1.71745 D109 -2.02249 -0.00002 0.00000 0.00084 0.00083 -2.02166 D110 -1.62276 0.00014 0.00000 0.00480 0.00481 -1.61796 D111 0.27632 0.00030 0.00000 0.01875 0.01874 0.29507 D112 2.90404 -0.00022 0.00000 -0.01146 -0.01142 2.89262 D113 0.83404 -0.00048 0.00000 -0.02189 -0.02186 0.81218 D114 1.23377 -0.00032 0.00000 -0.01793 -0.01789 1.21588 D115 3.13286 -0.00016 0.00000 -0.00398 -0.00395 3.12891 D116 -0.52261 -0.00068 0.00000 -0.03419 -0.03412 -0.55673 D117 0.00021 0.00000 0.00000 0.00004 0.00004 0.00025 D118 -0.39651 -0.00019 0.00000 -0.00433 -0.00435 -0.40087 D119 1.34836 0.00013 0.00000 0.01625 0.01619 1.36455 D120 -2.29049 -0.00031 0.00000 -0.01952 -0.01951 -2.31001 D121 0.34590 0.00011 0.00000 0.00427 0.00429 0.35019 D122 -0.05082 -0.00008 0.00000 -0.00010 -0.00010 -0.05092 D123 1.69406 0.00023 0.00000 0.02048 0.02044 1.71450 D124 -1.94480 -0.00021 0.00000 -0.01529 -0.01526 -1.96006 D125 2.02240 0.00007 0.00000 -0.00099 -0.00098 2.02142 D126 1.62568 -0.00012 0.00000 -0.00536 -0.00537 1.62031 D127 -2.91263 0.00019 0.00000 0.01522 0.01517 -2.89746 D128 -0.26830 -0.00025 0.00000 -0.02055 -0.02053 -0.28884 D129 -0.83393 0.00052 0.00000 0.02169 0.02166 -0.81228 D130 -1.23066 0.00033 0.00000 0.01732 0.01727 -1.21339 D131 0.51422 0.00065 0.00000 0.03790 0.03781 0.55203 D132 -3.12464 0.00021 0.00000 0.00213 0.00211 -3.12253 Item Value Threshold Converged? Maximum Force 0.001976 0.000450 NO RMS Force 0.000381 0.000300 NO Maximum Displacement 0.049328 0.001800 NO RMS Displacement 0.008702 0.001200 NO Predicted change in Energy=-1.548490D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.413554 -0.000593 0.314201 2 1 0 1.770083 0.000183 1.329235 3 6 0 1.027793 1.208882 -0.240644 4 1 0 1.339931 2.124983 0.227726 5 1 0 0.890448 1.280531 -1.303653 6 6 0 1.027001 -1.208506 -0.238688 7 1 0 0.883720 -1.282664 -1.300465 8 1 0 1.332302 -2.125257 0.232944 9 6 0 -1.412806 0.000218 -0.314683 10 1 0 -1.768293 0.001222 -1.330118 11 6 0 -1.027035 1.209391 0.240793 12 1 0 -1.338415 2.125730 -0.227549 13 1 0 -0.890842 1.279701 1.304053 14 6 0 -1.027671 -1.207907 0.238770 15 1 0 -0.886547 -1.281096 1.300939 16 1 0 -1.333536 -2.124424 -0.232934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075829 0.000000 3 C 1.385459 2.115767 0.000000 4 H 2.128608 2.431693 1.075194 0.000000 5 H 2.128937 3.056984 1.074237 1.805618 0.000000 6 C 1.383533 2.114588 2.417389 3.380476 2.710738 7 H 2.128750 3.057230 2.711416 3.762387 2.563205 8 H 2.127769 2.431255 3.381345 4.250250 3.762414 9 C 2.895480 3.582352 2.724495 3.519432 2.814648 10 H 3.581611 4.426315 3.234732 4.074101 2.950633 11 C 2.725055 3.235855 2.110474 2.537914 2.463152 12 H 3.519670 4.074835 2.537661 2.716766 2.615376 13 H 2.815884 2.952680 2.464197 2.617123 3.158026 14 C 2.724496 3.236669 3.208682 4.088254 3.500081 15 H 2.811370 2.949603 3.498738 4.208369 4.062455 16 H 3.515184 4.072687 4.084956 5.041537 4.205503 6 7 8 9 10 6 C 0.000000 7 H 1.073964 0.000000 8 H 1.075211 1.806248 0.000000 9 C 2.723865 2.809196 3.514706 0.000000 10 H 3.235480 2.946594 4.071704 1.075862 0.000000 11 C 3.208612 3.498114 4.084901 1.385451 2.115867 12 H 4.088085 4.207871 5.041396 2.128597 2.431868 13 H 3.499906 4.061810 4.205162 2.128340 3.056678 14 C 2.109417 2.455249 2.532003 1.383548 2.114692 15 H 2.457109 3.146609 2.603174 2.128132 3.056840 16 H 2.532009 2.600847 2.706241 2.127691 2.431295 11 12 13 14 15 11 C 0.000000 12 H 1.075164 0.000000 13 H 1.074251 1.806070 0.000000 14 C 2.417299 3.380406 2.709566 0.000000 15 H 2.710382 3.761239 2.560802 1.074000 0.000000 16 H 3.381225 4.250159 3.761166 1.075203 1.806590 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 1.417692 -0.000998 0.294594 2 1 0 1.788266 -0.000283 1.304585 3 6 0 1.024473 1.208543 -0.254847 4 1 0 1.343229 2.124591 0.209148 5 1 0 0.872408 1.280216 -1.315849 6 6 0 1.023307 -1.208845 -0.252880 7 1 0 0.865301 -1.282977 -1.312567 8 1 0 1.334970 -2.125648 0.214472 9 6 0 -1.417118 0.000282 -0.295026 10 1 0 -1.786656 0.001348 -1.305432 11 6 0 -1.023480 1.209391 0.255045 12 1 0 -1.341175 2.125781 -0.208932 13 1 0 -0.872540 1.279675 1.316314 14 6 0 -1.024544 -1.207908 0.253031 15 1 0 -0.868712 -1.281122 1.313141 16 1 0 -1.337074 -2.124373 -0.214385 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5657622 3.8571840 2.4040420 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.7619809947 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.618112082 A.U. after 11 cycles Convg = 0.4589D-08 -V/T = 2.0020 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 0.001713473 0.000562272 0.000127962 2 1 0.000143386 -0.000025940 0.000092121 3 6 -0.005766754 -0.000428645 0.001613927 4 1 -0.000984697 0.000220118 0.000270428 5 1 -0.000793122 -0.000197763 0.000530199 6 6 -0.005324378 -0.000237056 0.001247600 7 1 -0.000323255 0.000254642 0.000360739 8 1 -0.000708428 -0.000157440 0.000092169 9 6 -0.001808220 0.000564192 -0.000195072 10 1 -0.000125616 -0.000021792 -0.000080505 11 6 0.005746522 -0.000584103 -0.001611147 12 1 0.000988314 0.000246071 -0.000231313 13 1 0.000849261 -0.000085042 -0.000545766 14 6 0.005201174 -0.000082720 -0.001212418 15 1 0.000450646 0.000152794 -0.000393827 16 1 0.000741693 -0.000179587 -0.000065097 ------------------------------------------------------------------- Cartesian Forces: Max 0.005766754 RMS 0.001728448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001271708 RMS 0.000269955 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 --- -0.02115 0.00554 0.01770 0.01875 0.02051 Eigenvalues --- 0.02453 0.03292 0.03730 0.03774 0.03947 Eigenvalues --- 0.04162 0.04180 0.04434 0.04944 0.04947 Eigenvalues --- 0.04954 0.05155 0.05680 0.05900 0.06130 Eigenvalues --- 0.06651 0.06672 0.06734 0.09532 0.09998 Eigenvalues --- 0.10344 0.10455 0.12529 0.25063 0.25235 Eigenvalues --- 0.25332 0.26496 0.27358 0.27889 0.28387 Eigenvalues --- 0.28542 0.31966 0.32828 0.32898 0.33730 Eigenvalues --- 0.36478 0.36482 Eigenvectors required to have negative eigenvalues: R20 R11 R25 R22 R14 1 0.31489 -0.31040 0.24272 0.24196 -0.23549 R12 R24 R21 R16 R13 1 -0.23454 0.16988 0.16747 -0.16282 -0.16003 RFO step: Lambda0=1.303038062D-06 Lambda=-1.94006934D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.643 Iteration 1 RMS(Cart)= 0.00885156 RMS(Int)= 0.00009612 Iteration 2 RMS(Cart)= 0.00006696 RMS(Int)= 0.00006499 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006499 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03302 0.00013 0.00000 0.00023 0.00023 2.03325 R2 2.61814 0.00025 0.00000 0.00343 0.00336 2.62149 R3 2.61450 0.00055 0.00000 0.00542 0.00534 2.61983 R4 5.14961 -0.00046 0.00000 -0.05875 -0.05873 5.09087 R5 5.32125 -0.00045 0.00000 -0.04454 -0.04448 5.27677 R6 5.14855 -0.00026 0.00000 -0.05831 -0.05830 5.09025 R7 5.31272 -0.00027 0.00000 -0.03861 -0.03854 5.27418 R8 2.03182 0.00040 0.00000 0.00071 0.00059 2.03241 R9 2.03001 0.00011 0.00000 0.00040 0.00030 2.03032 R10 5.14855 -0.00045 0.00000 -0.05889 -0.05888 5.08967 R11 3.98822 -0.00127 0.00000 -0.09681 -0.09685 3.89137 R12 4.79548 -0.00103 0.00000 -0.07849 -0.07845 4.71703 R13 4.65666 -0.00104 0.00000 -0.07337 -0.07333 4.58333 R14 4.79596 -0.00103 0.00000 -0.07831 -0.07827 4.71769 R15 5.31891 -0.00046 0.00000 -0.04536 -0.04530 5.27362 R16 4.65468 -0.00103 0.00000 -0.07372 -0.07369 4.58099 R17 2.02950 0.00003 0.00000 0.00063 0.00057 2.03007 R18 2.03185 0.00033 0.00000 0.00068 0.00058 2.03244 R19 5.14736 -0.00025 0.00000 -0.05840 -0.05839 5.08897 R20 3.98622 -0.00110 0.00000 -0.09698 -0.09704 3.88918 R21 4.64326 -0.00082 0.00000 -0.06695 -0.06693 4.57634 R22 4.78480 -0.00087 0.00000 -0.07660 -0.07658 4.70823 R23 5.30861 -0.00026 0.00000 -0.03863 -0.03857 5.27004 R24 4.63975 -0.00079 0.00000 -0.06656 -0.06654 4.57321 R25 4.78479 -0.00086 0.00000 -0.07606 -0.07604 4.70875 R26 2.03309 0.00012 0.00000 0.00020 0.00020 2.03328 R27 2.61812 0.00024 0.00000 0.00340 0.00333 2.62145 R28 2.61453 0.00054 0.00000 0.00536 0.00528 2.61981 R29 2.03177 0.00041 0.00000 0.00074 0.00062 2.03239 R30 2.03004 0.00013 0.00000 0.00039 0.00030 2.03034 R31 2.02957 0.00006 0.00000 0.00060 0.00054 2.03010 R32 2.03184 0.00034 0.00000 0.00070 0.00059 2.03243 A1 2.05951 0.00010 0.00000 0.00041 0.00038 2.05989 A2 2.06038 0.00006 0.00000 0.00001 -0.00001 2.06037 A3 1.89853 0.00011 0.00000 0.00296 0.00296 1.90150 A4 1.50997 0.00005 0.00000 -0.00071 -0.00071 1.50927 A5 1.90010 0.00008 0.00000 0.00255 0.00255 1.90265 A6 1.51107 0.00005 0.00000 -0.00083 -0.00081 1.51026 A7 2.12273 -0.00027 0.00000 -0.00709 -0.00732 2.11540 A8 1.69741 -0.00019 0.00000 -0.00633 -0.00633 1.69108 A9 1.88639 -0.00018 0.00000 -0.00740 -0.00744 1.87895 A10 1.69780 -0.00018 0.00000 -0.00661 -0.00661 1.69119 A11 1.88471 -0.00014 0.00000 -0.00685 -0.00687 1.87784 A12 0.91917 0.00014 0.00000 0.01093 0.01097 0.93014 A13 1.02272 0.00014 0.00000 0.01016 0.01017 1.03290 A14 1.02153 0.00017 0.00000 0.01084 0.01087 1.03240 A15 0.94490 0.00014 0.00000 0.00793 0.00794 0.95284 A16 2.08119 -0.00013 0.00000 -0.00397 -0.00410 2.07709 A17 2.08302 0.00002 0.00000 -0.00439 -0.00448 2.07854 A18 1.44348 0.00024 0.00000 0.00669 0.00669 1.45017 A19 2.18091 0.00044 0.00000 0.01867 0.01881 2.19972 A20 1.99473 -0.00001 0.00000 -0.00464 -0.00477 1.98996 A21 2.27823 0.00002 0.00000 0.01177 0.01181 2.29004 A22 1.53140 -0.00017 0.00000 0.00052 0.00047 1.53186 A23 1.49922 -0.00015 0.00000 0.00126 0.00120 1.50041 A24 1.43215 -0.00007 0.00000 0.00354 0.00347 1.43561 A25 2.11629 0.00017 0.00000 0.01479 0.01487 2.13116 A26 0.83003 0.00021 0.00000 0.01167 0.01177 0.84180 A27 0.83970 0.00021 0.00000 0.01143 0.01153 0.85123 A28 0.73829 0.00026 0.00000 0.01145 0.01157 0.74987 A29 2.08593 -0.00009 0.00000 -0.00585 -0.00601 2.07992 A30 2.08262 -0.00007 0.00000 -0.00440 -0.00456 2.07806 A31 1.44444 0.00013 0.00000 0.00623 0.00623 1.45067 A32 2.18387 0.00033 0.00000 0.01813 0.01825 2.20212 A33 1.99618 0.00004 0.00000 -0.00503 -0.00523 1.99095 A34 2.11011 0.00021 0.00000 0.01823 0.01832 2.12843 A35 1.42315 0.00005 0.00000 0.00769 0.00764 1.43079 A36 2.27172 0.00010 0.00000 0.01356 0.01361 2.28533 A37 1.49180 -0.00006 0.00000 0.00317 0.00312 1.49493 A38 1.52608 -0.00013 0.00000 0.00202 0.00197 1.52805 A39 0.84066 0.00019 0.00000 0.01105 0.01113 0.85179 A40 0.83055 0.00024 0.00000 0.01179 0.01188 0.84243 A41 0.74047 0.00021 0.00000 0.01083 0.01093 0.75140 A42 0.91943 0.00014 0.00000 0.01099 0.01103 0.93046 A43 1.02372 0.00012 0.00000 0.01013 0.01015 1.03388 A44 1.89782 0.00011 0.00000 0.00280 0.00281 1.90062 A45 1.69829 -0.00018 0.00000 -0.00657 -0.00656 1.69173 A46 1.02240 0.00015 0.00000 0.01089 0.01093 1.03333 A47 0.94648 0.00011 0.00000 0.00785 0.00787 0.95435 A48 1.50909 0.00005 0.00000 -0.00092 -0.00092 1.50817 A49 1.88595 -0.00016 0.00000 -0.00678 -0.00680 1.87916 A50 1.89939 0.00008 0.00000 0.00240 0.00240 1.90179 A51 1.69784 -0.00019 0.00000 -0.00626 -0.00626 1.69158 A52 1.51010 0.00006 0.00000 -0.00100 -0.00099 1.50911 A53 1.88771 -0.00021 0.00000 -0.00738 -0.00742 1.88029 A54 2.05964 0.00010 0.00000 0.00043 0.00040 2.06004 A55 2.06048 0.00006 0.00000 0.00006 0.00003 2.06051 A56 2.12259 -0.00027 0.00000 -0.00716 -0.00738 2.11520 A57 0.82989 0.00021 0.00000 0.01164 0.01173 0.84162 A58 0.83997 0.00020 0.00000 0.01138 0.01148 0.85145 A59 1.44310 0.00025 0.00000 0.00664 0.00664 1.44974 A60 2.27778 0.00002 0.00000 0.01162 0.01166 2.28944 A61 0.73820 0.00026 0.00000 0.01154 0.01165 0.74986 A62 2.18033 0.00044 0.00000 0.01857 0.01870 2.19903 A63 1.53118 -0.00017 0.00000 0.00043 0.00038 1.53155 A64 1.43361 -0.00010 0.00000 0.00367 0.00360 1.43721 A65 1.49844 -0.00013 0.00000 0.00120 0.00114 1.49958 A66 2.11767 0.00015 0.00000 0.01506 0.01516 2.13283 A67 2.08122 -0.00012 0.00000 -0.00396 -0.00408 2.07714 A68 2.08203 0.00007 0.00000 -0.00410 -0.00422 2.07781 A69 1.99553 -0.00005 0.00000 -0.00495 -0.00507 1.99046 A70 0.84102 0.00018 0.00000 0.01094 0.01102 0.85204 A71 0.83046 0.00024 0.00000 0.01173 0.01181 0.84227 A72 1.44401 0.00013 0.00000 0.00621 0.00620 1.45021 A73 2.27152 0.00009 0.00000 0.01322 0.01327 2.28479 A74 0.74059 0.00021 0.00000 0.01082 0.01091 0.75149 A75 2.11255 0.00018 0.00000 0.01802 0.01810 2.13066 A76 1.49118 -0.00005 0.00000 0.00298 0.00293 1.49412 A77 2.18328 0.00034 0.00000 0.01801 0.01813 2.20141 A78 1.42540 0.00001 0.00000 0.00745 0.00740 1.43280 A79 1.52609 -0.00014 0.00000 0.00176 0.00172 1.52780 A80 2.08484 -0.00004 0.00000 -0.00548 -0.00565 2.07919 A81 2.08249 -0.00007 0.00000 -0.00432 -0.00447 2.07802 A82 1.99673 0.00000 0.00000 -0.00525 -0.00542 1.99131 D1 0.29479 0.00013 0.00000 0.01785 0.01785 0.31264 D2 2.89240 -0.00010 0.00000 -0.00970 -0.00967 2.88273 D3 -2.02270 -0.00001 0.00000 0.00082 0.00082 -2.02188 D4 -1.61902 0.00012 0.00000 0.00505 0.00506 -1.61395 D5 3.12828 -0.00026 0.00000 -0.00676 -0.00669 3.12158 D6 -0.55730 -0.00049 0.00000 -0.03431 -0.03422 -0.59151 D7 0.81079 -0.00040 0.00000 -0.02379 -0.02373 0.78706 D8 1.21447 -0.00027 0.00000 -0.01956 -0.01948 1.19499 D9 2.31774 0.00014 0.00000 0.01694 0.01695 2.33468 D10 -1.36784 -0.00009 0.00000 -0.01060 -0.01057 -1.37841 D11 0.00025 0.00000 0.00000 -0.00009 -0.00009 0.00016 D12 0.40393 0.00014 0.00000 0.00415 0.00416 0.40809 D13 1.96827 0.00012 0.00000 0.01281 0.01281 1.98107 D14 -1.71731 -0.00011 0.00000 -0.01473 -0.01472 -1.73202 D15 -0.34922 -0.00002 0.00000 -0.00422 -0.00423 -0.35345 D16 0.05446 0.00012 0.00000 0.00002 0.00002 0.05448 D17 -2.89825 0.00012 0.00000 0.01366 0.01362 -2.88463 D18 -0.28838 -0.00014 0.00000 -0.01947 -0.01946 -0.30785 D19 2.02244 0.00004 0.00000 -0.00073 -0.00072 2.02171 D20 1.62138 -0.00012 0.00000 -0.00533 -0.00534 1.61603 D21 0.55160 0.00050 0.00000 0.03822 0.03811 0.58971 D22 -3.12172 0.00025 0.00000 0.00508 0.00503 -3.11670 D23 -0.81090 0.00043 0.00000 0.02383 0.02377 -0.78714 D24 -1.21197 0.00027 0.00000 0.01923 0.01914 -1.19282 D25 1.36327 0.00008 0.00000 0.01443 0.01438 1.37765 D26 -2.31005 -0.00017 0.00000 -0.01871 -0.01871 -2.32876 D27 0.00077 0.00000 0.00000 0.00004 0.00003 0.00080 D28 -0.40029 -0.00016 0.00000 -0.00457 -0.00459 -0.40488 D29 1.71339 0.00011 0.00000 0.01840 0.01837 1.73176 D30 -1.95993 -0.00014 0.00000 -0.01474 -0.01472 -1.97464 D31 0.35089 0.00004 0.00000 0.00401 0.00402 0.35492 D32 -0.05017 -0.00012 0.00000 -0.00059 -0.00060 -0.05077 D33 1.44563 -0.00012 0.00000 -0.00456 -0.00464 1.44099 D34 2.46220 0.00005 0.00000 0.00045 0.00045 2.46265 D35 -2.14768 -0.00003 0.00000 0.00206 0.00209 -2.14558 D36 1.99648 -0.00010 0.00000 -0.00326 -0.00329 1.99319 D37 -2.69139 -0.00010 0.00000 -0.00667 -0.00678 -2.69817 D38 -1.67482 0.00007 0.00000 -0.00166 -0.00169 -1.67651 D39 -0.00151 -0.00001 0.00000 -0.00005 -0.00005 -0.00156 D40 -2.14054 -0.00008 0.00000 -0.00538 -0.00543 -2.14597 D41 -3.09568 -0.00006 0.00000 -0.00109 -0.00113 -3.09680 D42 -2.07911 0.00011 0.00000 0.00392 0.00396 -2.07514 D43 -0.40580 0.00003 0.00000 0.00553 0.00561 -0.40019 D44 -2.54483 -0.00004 0.00000 0.00021 0.00022 -2.54460 D45 2.73116 -0.00005 0.00000 -0.00238 -0.00243 2.72873 D46 -2.53545 0.00012 0.00000 0.00263 0.00266 -2.53279 D47 -0.86215 0.00003 0.00000 0.00424 0.00430 -0.85784 D48 -3.00118 -0.00003 0.00000 -0.00109 -0.00108 -3.00225 D49 -2.46321 -0.00002 0.00000 0.00032 0.00034 -2.46287 D50 -1.44403 0.00007 0.00000 0.00446 0.00454 -1.43950 D51 2.14510 0.00004 0.00000 -0.00152 -0.00155 2.14355 D52 -1.99893 0.00010 0.00000 0.00343 0.00344 -1.99549 D53 1.67439 -0.00007 0.00000 0.00201 0.00206 1.67645 D54 2.69357 0.00003 0.00000 0.00615 0.00626 2.69983 D55 -0.00049 -0.00001 0.00000 0.00018 0.00018 -0.00031 D56 2.13867 0.00006 0.00000 0.00512 0.00516 2.14383 D57 2.08122 -0.00013 0.00000 -0.00400 -0.00402 2.07720 D58 3.10040 -0.00004 0.00000 0.00014 0.00018 3.10057 D59 0.40634 -0.00007 0.00000 -0.00584 -0.00591 0.40043 D60 2.54550 -0.00001 0.00000 -0.00089 -0.00092 2.54457 D61 2.53766 -0.00012 0.00000 -0.00271 -0.00271 2.53495 D62 -2.72635 -0.00002 0.00000 0.00143 0.00148 -2.72487 D63 0.86278 -0.00005 0.00000 -0.00454 -0.00460 0.85818 D64 3.00193 0.00001 0.00000 0.00040 0.00039 3.00232 D65 -0.40521 0.00003 0.00000 0.00567 0.00574 -0.39947 D66 -0.86140 0.00003 0.00000 0.00432 0.00439 -0.85702 D67 -2.14674 -0.00003 0.00000 0.00227 0.00230 -2.14444 D68 -0.00049 -0.00001 0.00000 0.00018 0.00018 -0.00031 D69 -2.54472 -0.00003 0.00000 0.00024 0.00025 -2.54446 D70 -3.00091 -0.00003 0.00000 -0.00111 -0.00110 -3.00201 D71 1.99694 -0.00009 0.00000 -0.00316 -0.00318 1.99375 D72 -2.14000 -0.00007 0.00000 -0.00525 -0.00531 -2.14531 D73 -3.09536 -0.00006 0.00000 -0.00103 -0.00107 -3.09643 D74 2.73163 -0.00006 0.00000 -0.00238 -0.00242 2.72920 D75 1.44629 -0.00012 0.00000 -0.00443 -0.00451 1.44179 D76 -2.69064 -0.00010 0.00000 -0.00652 -0.00663 -2.69727 D77 -2.07859 0.00010 0.00000 0.00381 0.00385 -2.07473 D78 -2.53478 0.00010 0.00000 0.00246 0.00250 -2.53228 D79 2.46307 0.00004 0.00000 0.00041 0.00042 2.46348 D80 -1.67387 0.00006 0.00000 -0.00168 -0.00171 -1.67558 D81 2.01974 0.00013 0.00000 0.00367 0.00370 2.02344 D82 0.92519 -0.00024 0.00000 -0.01158 -0.01169 0.91351 D83 0.40575 -0.00007 0.00000 -0.00598 -0.00604 0.39971 D84 0.86199 -0.00005 0.00000 -0.00462 -0.00468 0.85731 D85 2.14416 0.00004 0.00000 -0.00174 -0.00177 2.14239 D86 -0.00151 -0.00001 0.00000 -0.00005 -0.00005 -0.00156 D87 2.54557 -0.00002 0.00000 -0.00097 -0.00100 2.54457 D88 3.00181 0.00000 0.00000 0.00038 0.00037 3.00218 D89 -1.99920 0.00009 0.00000 0.00327 0.00328 -1.99592 D90 2.13831 0.00005 0.00000 0.00495 0.00500 2.14331 D91 2.08095 -0.00012 0.00000 -0.00397 -0.00400 2.07695 D92 2.53719 -0.00010 0.00000 -0.00262 -0.00263 2.53456 D93 -2.46383 -0.00002 0.00000 0.00027 0.00028 -2.46355 D94 1.67369 -0.00006 0.00000 0.00195 0.00200 1.67568 D95 3.10011 -0.00003 0.00000 0.00010 0.00014 3.10024 D96 -2.72684 -0.00001 0.00000 0.00145 0.00150 -2.72534 D97 -1.44467 0.00008 0.00000 0.00434 0.00441 -1.44026 D98 2.69284 0.00003 0.00000 0.00602 0.00613 2.69898 D99 -2.01703 -0.00015 0.00000 -0.00424 -0.00426 -2.02129 D100 -0.92990 0.00028 0.00000 0.01355 0.01366 -0.91624 D101 0.00077 0.00000 0.00000 0.00004 0.00004 0.00080 D102 0.40447 0.00014 0.00000 0.00429 0.00430 0.40877 D103 2.31749 0.00014 0.00000 0.01686 0.01686 2.33435 D104 -1.36815 -0.00009 0.00000 -0.01078 -0.01076 -1.37890 D105 -0.34854 -0.00002 0.00000 -0.00415 -0.00417 -0.35271 D106 0.05516 0.00012 0.00000 0.00010 0.00010 0.05526 D107 1.96818 0.00012 0.00000 0.01267 0.01266 1.98085 D108 -1.71745 -0.00011 0.00000 -0.01498 -0.01496 -1.73241 D109 -2.02166 -0.00001 0.00000 0.00107 0.00107 -2.02058 D110 -1.61796 0.00013 0.00000 0.00533 0.00534 -1.61262 D111 0.29507 0.00013 0.00000 0.01790 0.01790 0.31297 D112 2.89262 -0.00010 0.00000 -0.00975 -0.00972 2.88290 D113 0.81218 -0.00040 0.00000 -0.02355 -0.02349 0.78869 D114 1.21588 -0.00027 0.00000 -0.01930 -0.01923 1.19666 D115 3.12891 -0.00027 0.00000 -0.00673 -0.00666 3.12225 D116 -0.55673 -0.00050 0.00000 -0.03438 -0.03428 -0.59101 D117 0.00025 0.00000 0.00000 -0.00009 -0.00009 0.00016 D118 -0.40087 -0.00016 0.00000 -0.00472 -0.00473 -0.40560 D119 1.36455 0.00007 0.00000 0.01415 0.01411 1.37866 D120 -2.31001 -0.00017 0.00000 -0.01843 -0.01843 -2.32844 D121 0.35019 0.00004 0.00000 0.00394 0.00395 0.35415 D122 -0.05092 -0.00012 0.00000 -0.00069 -0.00069 -0.05161 D123 1.71450 0.00011 0.00000 0.01818 0.01815 1.73265 D124 -1.96006 -0.00013 0.00000 -0.01441 -0.01439 -1.97445 D125 2.02142 0.00004 0.00000 -0.00099 -0.00099 2.02043 D126 1.62031 -0.00012 0.00000 -0.00562 -0.00563 1.61467 D127 -2.89746 0.00010 0.00000 0.01325 0.01321 -2.88425 D128 -0.28884 -0.00013 0.00000 -0.01934 -0.01933 -0.30817 D129 -0.81228 0.00043 0.00000 0.02358 0.02352 -0.78876 D130 -1.21339 0.00027 0.00000 0.01895 0.01887 -1.19452 D131 0.55203 0.00050 0.00000 0.03782 0.03771 0.58974 D132 -3.12253 0.00026 0.00000 0.00523 0.00517 -3.11736 Item Value Threshold Converged? Maximum Force 0.001272 0.000450 NO RMS Force 0.000270 0.000300 YES Maximum Displacement 0.047642 0.001800 NO RMS Displacement 0.008853 0.001200 NO Predicted change in Energy=-9.486245D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.403996 -0.000368 0.315418 2 1 0 1.761567 0.000182 1.330216 3 6 0 1.002783 1.208182 -0.234905 4 1 0 1.320459 2.124244 0.230527 5 1 0 0.873485 1.280304 -1.299052 6 6 0 1.001790 -1.208253 -0.233425 7 1 0 0.870418 -1.282185 -1.297060 8 1 0 1.314244 -2.124714 0.234777 9 6 0 -1.403244 0.000488 -0.315969 10 1 0 -1.759532 0.001278 -1.331233 11 6 0 -1.002086 1.208688 0.235104 12 1 0 -1.318875 2.125040 -0.230330 13 1 0 -0.874182 1.279736 1.299504 14 6 0 -1.002594 -1.207577 0.233577 15 1 0 -0.873187 -1.280779 1.297523 16 1 0 -1.315353 -2.123870 -0.234744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075952 0.000000 3 C 1.387234 2.117692 0.000000 4 H 2.127948 2.432187 1.075507 0.000000 5 H 2.127927 3.056215 1.074397 1.803228 0.000000 6 C 1.386357 2.117204 2.416436 3.379695 2.710155 7 H 2.127874 3.056337 2.710650 3.760295 2.562491 8 H 2.127769 2.432132 3.380207 4.248964 3.760457 9 C 2.877368 3.567346 2.693337 3.496792 2.790677 10 H 3.566423 4.413780 3.207637 4.053693 2.927409 11 C 2.693975 3.208978 2.059225 2.496493 2.424156 12 H 3.497031 4.054559 2.496146 2.679267 2.581122 13 H 2.792344 2.930081 2.425392 2.583091 3.131587 14 C 2.693646 3.209655 3.174414 4.061726 3.472488 15 H 2.790976 2.929822 3.473114 4.188645 4.043787 16 H 3.493823 4.053164 4.059104 5.021002 4.184754 6 7 8 9 10 6 C 0.000000 7 H 1.074265 0.000000 8 H 1.075519 1.803707 0.000000 9 C 2.692964 2.788787 3.493501 0.000000 10 H 3.208278 2.926617 4.052201 1.075966 0.000000 11 C 3.174373 3.472499 4.059182 1.387212 2.117776 12 H 4.061568 4.188090 5.020961 2.127950 2.432392 13 H 3.472641 4.043417 4.184869 2.127472 3.055990 14 C 2.058068 2.420039 2.491762 1.386342 2.117290 15 H 2.421693 3.126024 2.574201 2.127431 3.056082 16 H 2.491487 2.571876 2.671186 2.127727 2.432250 11 12 13 14 15 11 C 0.000000 12 H 1.075492 0.000000 13 H 1.074409 1.803520 0.000000 14 C 2.416266 3.379583 2.709136 0.000000 15 H 2.709760 3.759332 2.560516 1.074284 0.000000 16 H 3.380065 4.248914 3.759400 1.075517 1.803928 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 -1.410195 0.000541 0.286150 2 1 0 -1.788812 0.000002 1.293285 3 6 0 -0.997646 -1.208020 -0.255701 4 1 0 -1.324966 -2.124073 0.203017 5 1 0 -0.846228 -1.280147 -1.316927 6 6 0 -0.996618 1.208415 -0.254203 7 1 0 -0.843133 1.282342 -1.314874 8 1 0 -1.318726 2.124884 0.207392 9 6 0 1.409580 -0.000392 -0.286667 10 1 0 1.786924 -0.001193 -1.294295 11 6 0 0.997005 -1.208581 0.255937 12 1 0 1.323389 -2.124941 -0.202801 13 1 0 0.846971 -1.279623 1.317445 14 6 0 0.997610 1.207685 0.254419 15 1 0 0.846087 1.280892 1.315441 16 1 0 1.320075 2.123969 -0.207291 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5746106 3.9660074 2.4450164 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.9518115197 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.619033058 A.U. after 13 cycles Convg = 0.5851D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001900155 0.000280873 0.000463080 2 1 0.000228525 -0.000014321 -0.000042505 3 6 -0.002552339 -0.000504455 0.000566970 4 1 -0.000857874 0.000290908 0.000275631 5 1 -0.000425990 -0.000091098 0.000345205 6 6 -0.002475276 0.000159808 0.000442818 7 1 -0.000183637 0.000105016 0.000265712 8 1 -0.000600700 -0.000231303 0.000133734 9 6 -0.002007123 0.000287112 -0.000467271 10 1 -0.000219154 -0.000012883 0.000045766 11 6 0.002525531 -0.000594657 -0.000577546 12 1 0.000860433 0.000302736 -0.000249984 13 1 0.000498440 -0.000017549 -0.000358573 14 6 0.002400875 0.000238662 -0.000445002 15 1 0.000293916 0.000041946 -0.000285161 16 1 0.000614217 -0.000240794 -0.000112875 ------------------------------------------------------------------- Cartesian Forces: Max 0.002552339 RMS 0.000895634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000571461 RMS 0.000159715 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 --- -0.02100 0.00631 0.01756 0.01884 0.02044 Eigenvalues --- 0.02415 0.03259 0.03700 0.03736 0.03969 Eigenvalues --- 0.04163 0.04171 0.04427 0.04910 0.04954 Eigenvalues --- 0.04964 0.05174 0.05728 0.05929 0.06102 Eigenvalues --- 0.06722 0.06748 0.06773 0.09579 0.10063 Eigenvalues --- 0.10397 0.10502 0.12682 0.24901 0.25071 Eigenvalues --- 0.25141 0.26351 0.27138 0.27692 0.28167 Eigenvalues --- 0.28367 0.31820 0.32654 0.32766 0.33577 Eigenvalues --- 0.36478 0.36482 Eigenvectors required to have negative eigenvalues: R20 R11 R25 R22 R14 1 0.31583 -0.31073 0.24265 0.24186 -0.23464 R12 R24 R21 R16 R13 1 -0.23367 0.17010 0.16768 -0.16238 -0.15960 RFO step: Lambda0=1.310713583D-07 Lambda=-4.99426413D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00733201 RMS(Int)= 0.00007248 Iteration 2 RMS(Cart)= 0.00004695 RMS(Int)= 0.00005012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03325 0.00004 0.00000 0.00007 0.00007 2.03332 R2 2.62149 0.00015 0.00000 0.00361 0.00359 2.62509 R3 2.61983 0.00031 0.00000 0.00497 0.00494 2.62477 R4 5.09087 -0.00002 0.00000 -0.04288 -0.04287 5.04800 R5 5.27677 -0.00016 0.00000 -0.03485 -0.03480 5.24197 R6 5.09025 0.00007 0.00000 -0.04206 -0.04205 5.04820 R7 5.27418 -0.00007 0.00000 -0.02985 -0.02979 5.24439 R8 2.03241 0.00029 0.00000 0.00061 0.00051 2.03292 R9 2.03032 0.00001 0.00000 -0.00001 -0.00007 2.03024 R10 5.08967 -0.00001 0.00000 -0.04281 -0.04281 5.04686 R11 3.89137 -0.00055 0.00000 -0.07761 -0.07764 3.81373 R12 4.71703 -0.00055 0.00000 -0.06632 -0.06629 4.65075 R13 4.58333 -0.00057 0.00000 -0.06191 -0.06189 4.52144 R14 4.71769 -0.00055 0.00000 -0.06612 -0.06609 4.65160 R15 5.27362 -0.00016 0.00000 -0.03498 -0.03493 5.23869 R16 4.58099 -0.00055 0.00000 -0.06174 -0.06172 4.51927 R17 2.03007 -0.00003 0.00000 0.00023 0.00018 2.03025 R18 2.03244 0.00024 0.00000 0.00058 0.00050 2.03294 R19 5.08897 0.00009 0.00000 -0.04194 -0.04194 5.04703 R20 3.88918 -0.00048 0.00000 -0.07651 -0.07655 3.81263 R21 4.57634 -0.00047 0.00000 -0.05592 -0.05591 4.52043 R22 4.70823 -0.00045 0.00000 -0.06258 -0.06257 4.64566 R23 5.27004 -0.00006 0.00000 -0.02922 -0.02916 5.24088 R24 4.57321 -0.00044 0.00000 -0.05508 -0.05507 4.51814 R25 4.70875 -0.00044 0.00000 -0.06213 -0.06212 4.64663 R26 2.03328 0.00003 0.00000 0.00004 0.00004 2.03332 R27 2.62145 0.00015 0.00000 0.00358 0.00356 2.62501 R28 2.61981 0.00030 0.00000 0.00492 0.00489 2.62470 R29 2.03239 0.00030 0.00000 0.00064 0.00054 2.03292 R30 2.03034 0.00003 0.00000 -0.00003 -0.00009 2.03024 R31 2.03010 -0.00001 0.00000 0.00019 0.00014 2.03025 R32 2.03243 0.00024 0.00000 0.00059 0.00051 2.03294 A1 2.05989 0.00011 0.00000 0.00074 0.00072 2.06061 A2 2.06037 0.00009 0.00000 0.00043 0.00041 2.06078 A3 1.90150 0.00010 0.00000 0.00337 0.00338 1.90487 A4 1.50927 0.00009 0.00000 0.00059 0.00060 1.50987 A5 1.90265 0.00009 0.00000 0.00301 0.00301 1.90566 A6 1.51026 0.00009 0.00000 0.00050 0.00051 1.51077 A7 2.11540 -0.00027 0.00000 -0.00763 -0.00782 2.10759 A8 1.69108 -0.00021 0.00000 -0.00718 -0.00719 1.68389 A9 1.87895 -0.00018 0.00000 -0.00800 -0.00804 1.87091 A10 1.69119 -0.00021 0.00000 -0.00715 -0.00717 1.68403 A11 1.87784 -0.00016 0.00000 -0.00727 -0.00730 1.87054 A12 0.93014 0.00000 0.00000 0.00784 0.00784 0.93798 A13 1.03290 0.00002 0.00000 0.00749 0.00748 1.04038 A14 1.03240 0.00003 0.00000 0.00800 0.00801 1.04041 A15 0.95284 0.00005 0.00000 0.00601 0.00601 0.95885 A16 2.07709 -0.00009 0.00000 -0.00254 -0.00262 2.07447 A17 2.07854 0.00006 0.00000 -0.00377 -0.00383 2.07471 A18 1.45017 0.00023 0.00000 0.00742 0.00743 1.45760 A19 2.19972 0.00032 0.00000 0.01758 0.01769 2.21741 A20 1.98996 0.00002 0.00000 -0.00371 -0.00377 1.98619 A21 2.29004 -0.00012 0.00000 0.00685 0.00686 2.29690 A22 1.53186 -0.00021 0.00000 -0.00271 -0.00275 1.52911 A23 1.50041 -0.00017 0.00000 -0.00094 -0.00099 1.49943 A24 1.43561 -0.00010 0.00000 0.00140 0.00134 1.43695 A25 2.13116 0.00003 0.00000 0.01087 0.01093 2.14209 A26 0.84180 0.00010 0.00000 0.00975 0.00981 0.85161 A27 0.85123 0.00010 0.00000 0.00922 0.00929 0.86052 A28 0.74987 0.00015 0.00000 0.00998 0.01008 0.75994 A29 2.07992 0.00001 0.00000 -0.00483 -0.00492 2.07500 A30 2.07806 -0.00007 0.00000 -0.00303 -0.00314 2.07492 A31 1.45067 0.00018 0.00000 0.00691 0.00692 1.45759 A32 2.20212 0.00026 0.00000 0.01659 0.01669 2.21881 A33 1.99095 0.00003 0.00000 -0.00442 -0.00452 1.98644 A34 2.12843 0.00005 0.00000 0.01342 0.01348 2.14191 A35 1.43079 -0.00004 0.00000 0.00481 0.00477 1.43556 A36 2.28533 -0.00004 0.00000 0.00889 0.00890 2.29424 A37 1.49493 -0.00010 0.00000 0.00130 0.00126 1.49619 A38 1.52805 -0.00015 0.00000 -0.00078 -0.00081 1.52724 A39 0.85179 0.00010 0.00000 0.00876 0.00881 0.86059 A40 0.84243 0.00011 0.00000 0.00954 0.00960 0.85203 A41 0.75140 0.00012 0.00000 0.00910 0.00917 0.76057 A42 0.93046 0.00000 0.00000 0.00784 0.00784 0.93830 A43 1.03388 0.00000 0.00000 0.00730 0.00730 1.04118 A44 1.90062 0.00010 0.00000 0.00324 0.00325 1.90387 A45 1.69173 -0.00021 0.00000 -0.00720 -0.00721 1.68452 A46 1.03333 0.00002 0.00000 0.00787 0.00788 1.04121 A47 0.95435 0.00002 0.00000 0.00567 0.00568 0.96003 A48 1.50817 0.00009 0.00000 0.00045 0.00046 1.50863 A49 1.87916 -0.00018 0.00000 -0.00744 -0.00746 1.87169 A50 1.90179 0.00009 0.00000 0.00287 0.00287 1.90466 A51 1.69158 -0.00021 0.00000 -0.00720 -0.00721 1.68437 A52 1.50911 0.00009 0.00000 0.00039 0.00040 1.50952 A53 1.88029 -0.00020 0.00000 -0.00820 -0.00824 1.87205 A54 2.06004 0.00011 0.00000 0.00070 0.00068 2.06072 A55 2.06051 0.00009 0.00000 0.00039 0.00038 2.06089 A56 2.11520 -0.00028 0.00000 -0.00763 -0.00781 2.10739 A57 0.84162 0.00010 0.00000 0.00974 0.00980 0.85142 A58 0.85145 0.00009 0.00000 0.00912 0.00919 0.86064 A59 1.44974 0.00024 0.00000 0.00745 0.00746 1.45720 A60 2.28944 -0.00012 0.00000 0.00673 0.00674 2.29618 A61 0.74986 0.00016 0.00000 0.01003 0.01012 0.75998 A62 2.19903 0.00032 0.00000 0.01758 0.01769 2.21672 A63 1.53155 -0.00021 0.00000 -0.00281 -0.00285 1.52870 A64 1.43721 -0.00013 0.00000 0.00121 0.00115 1.43837 A65 1.49958 -0.00016 0.00000 -0.00093 -0.00098 1.49860 A66 2.13283 0.00001 0.00000 0.01078 0.01084 2.14367 A67 2.07714 -0.00009 0.00000 -0.00254 -0.00262 2.07453 A68 2.07781 0.00010 0.00000 -0.00338 -0.00345 2.07437 A69 1.99046 -0.00002 0.00000 -0.00401 -0.00407 1.98639 A70 0.85204 0.00008 0.00000 0.00862 0.00867 0.86071 A71 0.84227 0.00011 0.00000 0.00950 0.00956 0.85183 A72 1.45021 0.00018 0.00000 0.00696 0.00697 1.45718 A73 2.28479 -0.00005 0.00000 0.00864 0.00865 2.29344 A74 0.75149 0.00012 0.00000 0.00905 0.00912 0.76061 A75 2.13066 0.00002 0.00000 0.01287 0.01293 2.14359 A76 1.49412 -0.00009 0.00000 0.00121 0.00118 1.49529 A77 2.20141 0.00026 0.00000 0.01659 0.01669 2.21809 A78 1.43280 -0.00007 0.00000 0.00430 0.00426 1.43706 A79 1.52780 -0.00016 0.00000 -0.00100 -0.00103 1.52677 A80 2.07919 0.00005 0.00000 -0.00439 -0.00450 2.07470 A81 2.07802 -0.00007 0.00000 -0.00295 -0.00305 2.07496 A82 1.99131 -0.00001 0.00000 -0.00459 -0.00468 1.98663 D1 0.31264 -0.00003 0.00000 0.01283 0.01284 0.32549 D2 2.88273 -0.00004 0.00000 -0.00730 -0.00729 2.87544 D3 -2.02188 -0.00001 0.00000 0.00069 0.00070 -2.02118 D4 -1.61395 0.00009 0.00000 0.00425 0.00425 -1.60970 D5 3.12158 -0.00028 0.00000 -0.00896 -0.00887 3.11271 D6 -0.59151 -0.00030 0.00000 -0.02909 -0.02900 -0.62051 D7 0.78706 -0.00027 0.00000 -0.02109 -0.02101 0.76605 D8 1.19499 -0.00016 0.00000 -0.01754 -0.01746 1.17753 D9 2.33468 -0.00002 0.00000 0.01205 0.01206 2.34674 D10 -1.37841 -0.00003 0.00000 -0.00808 -0.00807 -1.38648 D11 0.00016 0.00000 0.00000 -0.00008 -0.00008 0.00008 D12 0.40809 0.00011 0.00000 0.00347 0.00347 0.41156 D13 1.98107 0.00001 0.00000 0.00917 0.00917 1.99025 D14 -1.73202 0.00000 0.00000 -0.01096 -0.01096 -1.74298 D15 -0.35345 0.00003 0.00000 -0.00296 -0.00297 -0.35642 D16 0.05448 0.00013 0.00000 0.00059 0.00058 0.05506 D17 -2.88463 0.00005 0.00000 0.01035 0.01033 -2.87430 D18 -0.30785 -0.00001 0.00000 -0.01460 -0.01460 -0.32245 D19 2.02171 0.00002 0.00000 -0.00053 -0.00053 2.02118 D20 1.61603 -0.00009 0.00000 -0.00445 -0.00446 1.61157 D21 0.58971 0.00030 0.00000 0.03209 0.03199 0.62169 D22 -3.11670 0.00024 0.00000 0.00713 0.00705 -3.10965 D23 -0.78714 0.00028 0.00000 0.02120 0.02112 -0.76602 D24 -1.19282 0.00016 0.00000 0.01728 0.01720 -1.17563 D25 1.37765 0.00003 0.00000 0.01079 0.01077 1.38842 D26 -2.32876 -0.00003 0.00000 -0.01416 -0.01416 -2.34292 D27 0.00080 0.00000 0.00000 -0.00009 -0.00009 0.00071 D28 -0.40488 -0.00011 0.00000 -0.00401 -0.00402 -0.40890 D29 1.73176 0.00001 0.00000 0.01360 0.01359 1.74535 D30 -1.97464 -0.00005 0.00000 -0.01135 -0.01135 -1.98599 D31 0.35492 -0.00002 0.00000 0.00271 0.00272 0.35764 D32 -0.05077 -0.00013 0.00000 -0.00121 -0.00120 -0.05197 D33 1.44099 -0.00008 0.00000 -0.00431 -0.00438 1.43661 D34 2.46265 0.00005 0.00000 0.00063 0.00063 2.46328 D35 -2.14558 -0.00004 0.00000 0.00197 0.00200 -2.14359 D36 1.99319 -0.00010 0.00000 -0.00450 -0.00452 1.98867 D37 -2.69817 -0.00004 0.00000 -0.00608 -0.00618 -2.70435 D38 -1.67651 0.00008 0.00000 -0.00114 -0.00117 -1.67768 D39 -0.00156 0.00000 0.00000 0.00019 0.00020 -0.00136 D40 -2.14597 -0.00006 0.00000 -0.00627 -0.00632 -2.15229 D41 -3.09680 -0.00004 0.00000 -0.00115 -0.00120 -3.09800 D42 -2.07514 0.00009 0.00000 0.00379 0.00381 -2.07133 D43 -0.40019 0.00000 0.00000 0.00513 0.00518 -0.39501 D44 -2.54460 -0.00006 0.00000 -0.00134 -0.00133 -2.54594 D45 2.72873 -0.00003 0.00000 -0.00212 -0.00218 2.72656 D46 -2.53279 0.00010 0.00000 0.00282 0.00283 -2.52996 D47 -0.85784 0.00001 0.00000 0.00415 0.00420 -0.85364 D48 -3.00225 -0.00005 0.00000 -0.00232 -0.00231 -3.00457 D49 -2.46287 -0.00003 0.00000 0.00007 0.00008 -2.46279 D50 -1.43950 0.00005 0.00000 0.00397 0.00404 -1.43546 D51 2.14355 0.00005 0.00000 -0.00142 -0.00145 2.14210 D52 -1.99549 0.00010 0.00000 0.00471 0.00472 -1.99077 D53 1.67645 -0.00008 0.00000 0.00165 0.00170 1.67815 D54 2.69983 0.00000 0.00000 0.00555 0.00565 2.70548 D55 -0.00031 0.00000 0.00000 0.00017 0.00016 -0.00014 D56 2.14383 0.00005 0.00000 0.00629 0.00633 2.15016 D57 2.07720 -0.00010 0.00000 -0.00383 -0.00384 2.07335 D58 3.10057 -0.00002 0.00000 0.00007 0.00011 3.10068 D59 0.40043 -0.00002 0.00000 -0.00532 -0.00537 0.39506 D60 2.54457 0.00003 0.00000 0.00080 0.00079 2.54537 D61 2.53495 -0.00009 0.00000 -0.00279 -0.00280 2.53215 D62 -2.72487 -0.00001 0.00000 0.00111 0.00116 -2.72371 D63 0.85818 -0.00002 0.00000 -0.00428 -0.00433 0.85386 D64 3.00232 0.00003 0.00000 0.00184 0.00184 3.00416 D65 -0.39947 0.00000 0.00000 0.00511 0.00517 -0.39430 D66 -0.85702 0.00001 0.00000 0.00407 0.00413 -0.85289 D67 -2.14444 -0.00004 0.00000 0.00204 0.00207 -2.14237 D68 -0.00031 0.00000 0.00000 0.00017 0.00016 -0.00014 D69 -2.54446 -0.00005 0.00000 -0.00140 -0.00139 -2.54585 D70 -3.00201 -0.00005 0.00000 -0.00244 -0.00243 -3.00445 D71 1.99375 -0.00009 0.00000 -0.00448 -0.00449 1.98926 D72 -2.14531 -0.00006 0.00000 -0.00635 -0.00640 -2.15170 D73 -3.09643 -0.00004 0.00000 -0.00121 -0.00126 -3.09769 D74 2.72920 -0.00003 0.00000 -0.00225 -0.00230 2.72690 D75 1.44179 -0.00008 0.00000 -0.00429 -0.00436 1.43743 D76 -2.69727 -0.00004 0.00000 -0.00616 -0.00626 -2.70353 D77 -2.07473 0.00008 0.00000 0.00361 0.00363 -2.07110 D78 -2.53228 0.00009 0.00000 0.00257 0.00259 -2.52969 D79 2.46348 0.00004 0.00000 0.00053 0.00053 2.46401 D80 -1.67558 0.00007 0.00000 -0.00134 -0.00137 -1.67695 D81 2.02344 0.00011 0.00000 0.00400 0.00401 2.02745 D82 0.91351 -0.00015 0.00000 -0.00982 -0.00988 0.90363 D83 0.39971 -0.00002 0.00000 -0.00531 -0.00536 0.39435 D84 0.85731 -0.00002 0.00000 -0.00418 -0.00423 0.85308 D85 2.14239 0.00005 0.00000 -0.00148 -0.00151 2.14088 D86 -0.00156 0.00000 0.00000 0.00019 0.00020 -0.00136 D87 2.54457 0.00003 0.00000 0.00079 0.00078 2.54535 D88 3.00218 0.00003 0.00000 0.00192 0.00191 3.00409 D89 -1.99592 0.00009 0.00000 0.00462 0.00463 -1.99129 D90 2.14331 0.00004 0.00000 0.00629 0.00634 2.14964 D91 2.07695 -0.00009 0.00000 -0.00376 -0.00377 2.07318 D92 2.53456 -0.00008 0.00000 -0.00263 -0.00264 2.53192 D93 -2.46355 -0.00002 0.00000 0.00007 0.00008 -2.46347 D94 1.67568 -0.00007 0.00000 0.00174 0.00178 1.67747 D95 3.10024 -0.00002 0.00000 0.00013 0.00017 3.10041 D96 -2.72534 -0.00001 0.00000 0.00125 0.00130 -2.72403 D97 -1.44026 0.00005 0.00000 0.00396 0.00402 -1.43623 D98 2.69898 0.00000 0.00000 0.00563 0.00573 2.70470 D99 -2.02129 -0.00012 0.00000 -0.00435 -0.00435 -2.02565 D100 -0.91624 0.00017 0.00000 0.01116 0.01121 -0.90504 D101 0.00080 0.00000 0.00000 -0.00009 -0.00009 0.00071 D102 0.40877 0.00011 0.00000 0.00350 0.00350 0.41226 D103 2.33435 -0.00001 0.00000 0.01191 0.01192 2.34627 D104 -1.37890 -0.00003 0.00000 -0.00812 -0.00812 -1.38702 D105 -0.35271 0.00003 0.00000 -0.00304 -0.00305 -0.35576 D106 0.05526 0.00014 0.00000 0.00055 0.00054 0.05580 D107 1.98085 0.00001 0.00000 0.00896 0.00896 1.98981 D108 -1.73241 0.00000 0.00000 -0.01107 -0.01108 -1.74349 D109 -2.02058 -0.00001 0.00000 0.00087 0.00088 -2.01971 D110 -1.61262 0.00010 0.00000 0.00446 0.00447 -1.60815 D111 0.31297 -0.00002 0.00000 0.01288 0.01289 0.32586 D112 2.88290 -0.00004 0.00000 -0.00716 -0.00715 2.87575 D113 0.78869 -0.00028 0.00000 -0.02116 -0.02109 0.76761 D114 1.19666 -0.00017 0.00000 -0.01757 -0.01749 1.17916 D115 3.12225 -0.00029 0.00000 -0.00916 -0.00907 3.11317 D116 -0.59101 -0.00030 0.00000 -0.02920 -0.02911 -0.62012 D117 0.00016 0.00000 0.00000 -0.00008 -0.00008 0.00008 D118 -0.40560 -0.00012 0.00000 -0.00403 -0.00404 -0.40964 D119 1.37866 0.00002 0.00000 0.01042 0.01040 1.38906 D120 -2.32844 -0.00003 0.00000 -0.01390 -0.01391 -2.34235 D121 0.35415 -0.00001 0.00000 0.00281 0.00281 0.35696 D122 -0.05161 -0.00013 0.00000 -0.00114 -0.00114 -0.05275 D123 1.73265 0.00000 0.00000 0.01331 0.01330 1.74594 D124 -1.97445 -0.00005 0.00000 -0.01101 -0.01101 -1.98546 D125 2.02043 0.00002 0.00000 -0.00072 -0.00072 2.01971 D126 1.61467 -0.00010 0.00000 -0.00467 -0.00467 1.61000 D127 -2.88425 0.00004 0.00000 0.00978 0.00976 -2.87449 D128 -0.30817 -0.00001 0.00000 -0.01454 -0.01455 -0.32271 D129 -0.78876 0.00029 0.00000 0.02126 0.02119 -0.76757 D130 -1.19452 0.00017 0.00000 0.01732 0.01723 -1.17728 D131 0.58974 0.00030 0.00000 0.03177 0.03167 0.62141 D132 -3.11736 0.00025 0.00000 0.00744 0.00736 -3.10999 Item Value Threshold Converged? Maximum Force 0.000571 0.000450 NO RMS Force 0.000160 0.000300 YES Maximum Displacement 0.037635 0.001800 NO RMS Displacement 0.007334 0.001200 NO Predicted change in Energy=-2.665902D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.398664 -0.000219 0.316919 2 1 0 1.757594 0.000134 1.331276 3 6 0 0.982867 1.207303 -0.229616 4 1 0 1.302301 2.124228 0.233532 5 1 0 0.859143 1.279562 -1.294378 6 6 0 0.982031 -1.207716 -0.228616 7 1 0 0.859226 -1.281324 -1.293395 8 1 0 1.298203 -2.124735 0.236598 9 6 0 -1.398077 0.000680 -0.317406 10 1 0 -1.755570 0.001284 -1.332270 11 6 0 -0.982269 1.207820 0.229862 12 1 0 -1.300677 2.125055 -0.233378 13 1 0 -0.859855 1.279429 1.294820 14 6 0 -0.982987 -1.206994 0.228809 15 1 0 -0.861669 -1.280228 1.293782 16 1 0 -1.299237 -2.123883 -0.236612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075989 0.000000 3 C 1.389135 2.119869 0.000000 4 H 2.128265 2.433949 1.075777 0.000000 5 H 2.127251 3.055848 1.074358 1.801210 0.000000 6 C 1.388971 2.119826 2.415019 3.379053 2.708782 7 H 2.127284 3.055831 2.709276 3.758404 2.560886 8 H 2.128406 2.434015 3.379241 4.248966 3.758443 9 C 2.867774 3.560395 2.670682 3.479228 2.772193 10 H 3.559357 4.408719 3.188944 4.038465 2.910696 11 C 2.671287 3.190371 2.018138 2.461518 2.391495 12 H 3.479376 4.039363 2.461068 2.644522 2.550569 13 H 2.773931 2.913583 2.392641 2.552436 3.107876 14 C 2.671391 3.191141 3.146993 4.039752 3.449130 15 H 2.775210 2.915695 3.451213 4.170997 4.026449 16 H 3.477789 4.039052 4.037926 5.003547 4.166642 6 7 8 9 10 6 C 0.000000 7 H 1.074362 0.000000 8 H 1.075784 1.801366 0.000000 9 C 2.670771 2.773356 3.477676 0.000000 10 H 3.189702 2.912688 4.038172 1.075989 0.000000 11 C 3.146981 3.450689 4.038133 1.389095 2.119901 12 H 4.039572 4.170400 5.003576 2.128267 2.434111 13 H 3.449535 4.026357 4.167179 2.127006 3.055743 14 C 2.017557 2.390895 2.458889 1.388930 2.119856 15 H 2.392109 3.107244 2.548701 2.127060 3.055729 16 H 2.458376 2.546696 2.640194 2.128395 2.434141 11 12 13 14 15 11 C 0.000000 12 H 1.075777 0.000000 13 H 1.074359 1.801332 0.000000 14 C 2.414814 3.378919 2.708106 0.000000 15 H 2.708663 3.757779 2.559658 1.074359 0.000000 16 H 3.379099 4.248940 3.757775 1.075786 1.801478 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 1.406837 -0.000033 -0.278317 2 1 0 1.793546 -0.000487 -1.282412 3 6 0 0.975854 -1.207444 0.256573 4 1 0 1.307680 -2.124454 -0.197607 5 1 0 0.822857 -1.279662 1.317527 6 6 0 0.975655 1.207574 0.255543 7 1 0 0.823612 1.281224 1.316539 8 1 0 1.304740 2.124509 -0.200797 9 6 0 -1.406300 -0.000221 0.278805 10 1 0 -1.791586 -0.000725 1.283447 11 6 0 -0.975894 -1.207471 -0.256809 12 1 0 -1.307160 -2.124622 0.197496 13 1 0 -0.824238 -1.279122 -1.317995 14 6 0 -0.976032 1.207343 -0.255784 15 1 0 -0.825435 1.280536 -1.317015 16 1 0 -1.304739 2.124316 0.200755 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5839229 4.0505205 2.4763213 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8824492301 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.619286484 A.U. after 12 cycles Convg = 0.5657D-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 0.001387997 0.000064372 0.000523964 2 1 0.000290201 -0.000003033 -0.000122451 3 6 0.000188669 -0.000526236 -0.000307908 4 1 -0.000523800 0.000282069 0.000214301 5 1 0.000066474 0.000011889 0.000046353 6 6 0.000107295 0.000413416 -0.000271735 7 1 0.000067458 -0.000002032 0.000057678 8 1 -0.000346404 -0.000239923 0.000143475 9 6 -0.001481634 0.000067345 -0.000487728 10 1 -0.000296333 -0.000002672 0.000123620 11 6 -0.000202997 -0.000536537 0.000280645 12 1 0.000519502 0.000281020 -0.000199743 13 1 0.000000953 0.000039914 -0.000050489 14 6 -0.000120245 0.000415137 0.000236187 15 1 0.000005415 -0.000026019 -0.000059702 16 1 0.000337448 -0.000238710 -0.000126467 ------------------------------------------------------------------- Cartesian Forces: Max 0.001481634 RMS 0.000391466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000269652 RMS 0.000086991 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 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02084 0.00719 0.01745 0.01891 0.02039 Eigenvalues --- 0.02388 0.03232 0.03674 0.03705 0.03983 Eigenvalues --- 0.04149 0.04176 0.04417 0.04885 0.04962 Eigenvalues --- 0.04965 0.05181 0.05773 0.05954 0.06075 Eigenvalues --- 0.06774 0.06813 0.06823 0.09622 0.10111 Eigenvalues --- 0.10447 0.10541 0.12816 0.24788 0.24954 Eigenvalues --- 0.25008 0.26237 0.26974 0.27553 0.28008 Eigenvalues --- 0.28231 0.31695 0.32503 0.32668 0.33456 Eigenvalues --- 0.36478 0.36482 Eigenvectors required to have negative eigenvalues: R20 R11 R25 R22 R14 1 -0.31667 0.31103 -0.24254 -0.24174 0.23377 R12 R24 R21 R16 R13 1 0.23278 -0.17027 -0.16784 0.16197 0.15919 RFO step: Lambda0=1.089386930D-09 Lambda=-1.90494052D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00062853 RMS(Int)= 0.00000100 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03332 -0.00002 0.00000 -0.00005 -0.00005 2.03327 R2 2.62509 0.00000 0.00000 0.00036 0.00036 2.62545 R3 2.62477 0.00004 0.00000 0.00042 0.00042 2.62520 R4 5.04800 0.00024 0.00000 0.00359 0.00359 5.05159 R5 5.24197 0.00009 0.00000 0.00201 0.00201 5.24398 R6 5.04820 0.00026 0.00000 0.00366 0.00366 5.05186 R7 5.24439 0.00010 0.00000 0.00178 0.00178 5.24617 R8 2.03292 0.00016 0.00000 0.00018 0.00018 2.03311 R9 2.03024 -0.00004 0.00000 -0.00009 -0.00009 2.03015 R10 5.04686 0.00025 0.00000 0.00374 0.00374 5.05060 R11 3.81373 0.00007 0.00000 0.00168 0.00169 3.81541 R12 4.65075 -0.00008 0.00000 -0.00124 -0.00124 4.64951 R13 4.52144 -0.00006 0.00000 -0.00001 -0.00001 4.52143 R14 4.65160 -0.00007 0.00000 -0.00124 -0.00124 4.65036 R15 5.23869 0.00010 0.00000 0.00247 0.00247 5.24115 R16 4.51927 -0.00004 0.00000 0.00035 0.00035 4.51962 R17 2.03025 -0.00005 0.00000 -0.00010 -0.00010 2.03015 R18 2.03294 0.00013 0.00000 0.00017 0.00017 2.03311 R19 5.04703 0.00027 0.00000 0.00382 0.00382 5.05084 R20 3.81263 0.00007 0.00000 0.00183 0.00183 3.81446 R21 4.52043 -0.00006 0.00000 -0.00010 -0.00010 4.52033 R22 4.64566 -0.00002 0.00000 -0.00018 -0.00019 4.64547 R23 5.24088 0.00011 0.00000 0.00231 0.00231 5.24319 R24 4.51814 -0.00004 0.00000 0.00029 0.00029 4.51843 R25 4.64663 -0.00002 0.00000 -0.00022 -0.00022 4.64641 R26 2.03332 -0.00002 0.00000 -0.00005 -0.00005 2.03328 R27 2.62501 0.00000 0.00000 0.00037 0.00037 2.62538 R28 2.62470 0.00004 0.00000 0.00043 0.00043 2.62512 R29 2.03292 0.00016 0.00000 0.00018 0.00019 2.03311 R30 2.03024 -0.00002 0.00000 -0.00010 -0.00010 2.03014 R31 2.03025 -0.00004 0.00000 -0.00010 -0.00010 2.03014 R32 2.03294 0.00013 0.00000 0.00017 0.00017 2.03311 A1 2.06061 0.00009 0.00000 0.00040 0.00040 2.06101 A2 2.06078 0.00008 0.00000 0.00038 0.00038 2.06116 A3 1.90487 0.00007 0.00000 0.00078 0.00078 1.90565 A4 1.50987 0.00009 0.00000 0.00099 0.00099 1.51085 A5 1.90566 0.00007 0.00000 0.00075 0.00075 1.90641 A6 1.51077 0.00009 0.00000 0.00095 0.00095 1.51172 A7 2.10759 -0.00020 0.00000 -0.00109 -0.00109 2.10650 A8 1.68389 -0.00016 0.00000 -0.00131 -0.00131 1.68258 A9 1.87091 -0.00013 0.00000 -0.00125 -0.00125 1.86966 A10 1.68403 -0.00016 0.00000 -0.00129 -0.00129 1.68274 A11 1.87054 -0.00013 0.00000 -0.00124 -0.00124 1.86930 A12 0.93798 -0.00010 0.00000 -0.00087 -0.00087 0.93711 A13 1.04038 -0.00008 0.00000 -0.00073 -0.00073 1.03965 A14 1.04041 -0.00007 0.00000 -0.00075 -0.00075 1.03966 A15 0.95885 -0.00004 0.00000 -0.00050 -0.00050 0.95835 A16 2.07447 -0.00004 0.00000 0.00059 0.00059 2.07505 A17 2.07471 0.00007 0.00000 0.00007 0.00007 2.07478 A18 1.45760 0.00017 0.00000 0.00132 0.00132 1.45892 A19 2.21741 0.00015 0.00000 0.00132 0.00132 2.21873 A20 1.98619 0.00002 0.00000 0.00009 0.00009 1.98628 A21 2.29690 -0.00018 0.00000 -0.00222 -0.00222 2.29468 A22 1.52911 -0.00017 0.00000 -0.00219 -0.00220 1.52692 A23 1.49943 -0.00014 0.00000 -0.00146 -0.00145 1.49797 A24 1.43695 -0.00007 0.00000 -0.00057 -0.00057 1.43638 A25 2.14209 -0.00005 0.00000 -0.00062 -0.00062 2.14147 A26 0.85161 0.00000 0.00000 -0.00006 -0.00006 0.85155 A27 0.86052 0.00000 0.00000 -0.00035 -0.00035 0.86017 A28 0.75994 0.00004 0.00000 0.00015 0.00015 0.76009 A29 2.07500 0.00006 0.00000 0.00011 0.00011 2.07510 A30 2.07492 -0.00005 0.00000 0.00048 0.00048 2.07540 A31 1.45759 0.00016 0.00000 0.00128 0.00128 1.45887 A32 2.21881 0.00013 0.00000 0.00111 0.00111 2.21992 A33 1.98644 0.00002 0.00000 -0.00005 -0.00005 1.98638 A34 2.14191 -0.00005 0.00000 -0.00071 -0.00071 2.14121 A35 1.43556 -0.00006 0.00000 -0.00054 -0.00054 1.43502 A36 2.29424 -0.00013 0.00000 -0.00165 -0.00166 2.29258 A37 1.49619 -0.00010 0.00000 -0.00090 -0.00090 1.49529 A38 1.52724 -0.00013 0.00000 -0.00166 -0.00166 1.52558 A39 0.86059 0.00000 0.00000 -0.00034 -0.00034 0.86025 A40 0.85203 -0.00001 0.00000 -0.00017 -0.00017 0.85186 A41 0.76057 0.00003 0.00000 0.00002 0.00002 0.76059 A42 0.93830 -0.00010 0.00000 -0.00092 -0.00092 0.93738 A43 1.04118 -0.00009 0.00000 -0.00086 -0.00086 1.04031 A44 1.90387 0.00008 0.00000 0.00079 0.00079 1.90467 A45 1.68452 -0.00017 0.00000 -0.00136 -0.00136 1.68317 A46 1.04121 -0.00009 0.00000 -0.00089 -0.00089 1.04032 A47 0.96003 -0.00007 0.00000 -0.00072 -0.00072 0.95931 A48 1.50863 0.00010 0.00000 0.00103 0.00103 1.50966 A49 1.87169 -0.00015 0.00000 -0.00143 -0.00143 1.87027 A50 1.90466 0.00007 0.00000 0.00076 0.00076 1.90543 A51 1.68437 -0.00017 0.00000 -0.00137 -0.00137 1.68300 A52 1.50952 0.00009 0.00000 0.00100 0.00100 1.51051 A53 1.87205 -0.00015 0.00000 -0.00143 -0.00143 1.87062 A54 2.06072 0.00009 0.00000 0.00035 0.00035 2.06107 A55 2.06089 0.00008 0.00000 0.00033 0.00033 2.06122 A56 2.10739 -0.00021 0.00000 -0.00104 -0.00104 2.10635 A57 0.85142 0.00000 0.00000 -0.00005 -0.00005 0.85137 A58 0.86064 -0.00001 0.00000 -0.00038 -0.00038 0.86026 A59 1.45720 0.00017 0.00000 0.00138 0.00138 1.45857 A60 2.29618 -0.00018 0.00000 -0.00219 -0.00219 2.29399 A61 0.75998 0.00004 0.00000 0.00013 0.00013 0.76011 A62 2.21672 0.00016 0.00000 0.00140 0.00140 2.21811 A63 1.52870 -0.00017 0.00000 -0.00219 -0.00219 1.52651 A64 1.43837 -0.00010 0.00000 -0.00080 -0.00080 1.43757 A65 1.49860 -0.00012 0.00000 -0.00139 -0.00139 1.49721 A66 2.14367 -0.00007 0.00000 -0.00088 -0.00088 2.14279 A67 2.07453 -0.00004 0.00000 0.00058 0.00058 2.07511 A68 2.07437 0.00010 0.00000 0.00018 0.00018 2.07454 A69 1.98639 0.00000 0.00000 0.00006 0.00006 1.98645 A70 0.86071 -0.00001 0.00000 -0.00037 -0.00037 0.86034 A71 0.85183 -0.00001 0.00000 -0.00015 -0.00015 0.85168 A72 1.45718 0.00016 0.00000 0.00134 0.00134 1.45852 A73 2.29344 -0.00013 0.00000 -0.00161 -0.00161 2.29184 A74 0.76061 0.00003 0.00000 0.00000 0.00000 0.76061 A75 2.14359 -0.00007 0.00000 -0.00099 -0.00099 2.14260 A76 1.49529 -0.00009 0.00000 -0.00083 -0.00083 1.49447 A77 2.21809 0.00014 0.00000 0.00120 0.00120 2.21929 A78 1.43706 -0.00009 0.00000 -0.00078 -0.00078 1.43627 A79 1.52677 -0.00013 0.00000 -0.00164 -0.00164 1.52513 A80 2.07470 0.00009 0.00000 0.00019 0.00019 2.07488 A81 2.07496 -0.00005 0.00000 0.00048 0.00048 2.07544 A82 1.98663 0.00000 0.00000 -0.00007 -0.00007 1.98656 D1 0.32549 -0.00013 0.00000 -0.00174 -0.00174 0.32374 D2 2.87544 -0.00002 0.00000 -0.00035 -0.00035 2.87509 D3 -2.02118 -0.00001 0.00000 -0.00017 -0.00017 -2.02135 D4 -1.60970 0.00004 0.00000 -0.00014 -0.00014 -1.60984 D5 3.11271 -0.00021 0.00000 -0.00261 -0.00261 3.11011 D6 -0.62051 -0.00011 0.00000 -0.00122 -0.00122 -0.62173 D7 0.76605 -0.00009 0.00000 -0.00103 -0.00103 0.76501 D8 1.17753 -0.00004 0.00000 -0.00101 -0.00101 1.17652 D9 2.34674 -0.00011 0.00000 -0.00154 -0.00154 2.34521 D10 -1.38648 -0.00001 0.00000 -0.00014 -0.00014 -1.38663 D11 0.00008 0.00000 0.00000 0.00004 0.00004 0.00011 D12 0.41156 0.00006 0.00000 0.00006 0.00007 0.41162 D13 1.99025 -0.00007 0.00000 -0.00118 -0.00118 1.98907 D14 -1.74298 0.00004 0.00000 0.00021 0.00021 -1.74277 D15 -0.35642 0.00005 0.00000 0.00040 0.00039 -0.35603 D16 0.05506 0.00010 0.00000 0.00042 0.00042 0.05548 D17 -2.87430 0.00002 0.00000 0.00020 0.00020 -2.87410 D18 -0.32245 0.00009 0.00000 0.00115 0.00115 -0.32131 D19 2.02118 0.00001 0.00000 0.00018 0.00018 2.02136 D20 1.61157 -0.00004 0.00000 0.00007 0.00007 1.61164 D21 0.62169 0.00010 0.00000 0.00106 0.00106 0.62275 D22 -3.10965 0.00017 0.00000 0.00201 0.00201 -3.10764 D23 -0.76602 0.00009 0.00000 0.00104 0.00104 -0.76497 D24 -1.17563 0.00004 0.00000 0.00093 0.00093 -1.17470 D25 1.38842 0.00000 0.00000 -0.00005 -0.00005 1.38837 D26 -2.34292 0.00008 0.00000 0.00090 0.00090 -2.34202 D27 0.00071 0.00000 0.00000 -0.00006 -0.00006 0.00065 D28 -0.40890 -0.00006 0.00000 -0.00018 -0.00018 -0.40908 D29 1.74535 -0.00004 0.00000 -0.00041 -0.00041 1.74494 D30 -1.98599 0.00003 0.00000 0.00054 0.00054 -1.98546 D31 0.35764 -0.00004 0.00000 -0.00043 -0.00043 0.35721 D32 -0.05197 -0.00010 0.00000 -0.00054 -0.00054 -0.05251 D33 1.43661 -0.00003 0.00000 -0.00041 -0.00041 1.43620 D34 2.46328 0.00003 0.00000 0.00000 0.00000 2.46327 D35 -2.14359 -0.00004 0.00000 0.00004 0.00004 -2.14355 D36 1.98867 -0.00007 0.00000 -0.00116 -0.00116 1.98751 D37 -2.70435 0.00001 0.00000 -0.00032 -0.00032 -2.70468 D38 -1.67768 0.00007 0.00000 0.00008 0.00008 -1.67761 D39 -0.00136 0.00000 0.00000 0.00012 0.00012 -0.00125 D40 -2.15229 -0.00003 0.00000 -0.00108 -0.00108 -2.15337 D41 -3.09800 -0.00002 0.00000 -0.00019 -0.00019 -3.09819 D42 -2.07133 0.00005 0.00000 0.00022 0.00022 -2.07111 D43 -0.39501 -0.00002 0.00000 0.00026 0.00026 -0.39475 D44 -2.54594 -0.00006 0.00000 -0.00094 -0.00094 -2.54688 D45 2.72656 -0.00001 0.00000 -0.00014 -0.00014 2.72642 D46 -2.52996 0.00005 0.00000 0.00026 0.00026 -2.52970 D47 -0.85364 -0.00002 0.00000 0.00030 0.00030 -0.85334 D48 -3.00457 -0.00005 0.00000 -0.00090 -0.00090 -3.00547 D49 -2.46279 -0.00002 0.00000 0.00000 0.00000 -2.46279 D50 -1.43546 0.00002 0.00000 0.00025 0.00025 -1.43521 D51 2.14210 0.00004 0.00000 0.00001 0.00001 2.14212 D52 -1.99077 0.00007 0.00000 0.00129 0.00129 -1.98949 D53 1.67815 -0.00007 0.00000 -0.00009 -0.00009 1.67806 D54 2.70548 -0.00002 0.00000 0.00017 0.00017 2.70565 D55 -0.00014 0.00000 0.00000 -0.00007 -0.00007 -0.00022 D56 2.15016 0.00002 0.00000 0.00120 0.00120 2.15137 D57 2.07335 -0.00005 0.00000 -0.00028 -0.00028 2.07308 D58 3.10068 0.00000 0.00000 -0.00002 -0.00002 3.10066 D59 0.39506 0.00002 0.00000 -0.00026 -0.00026 0.39480 D60 2.54537 0.00004 0.00000 0.00101 0.00101 2.54638 D61 2.53215 -0.00005 0.00000 -0.00033 -0.00033 2.53182 D62 -2.72371 0.00000 0.00000 -0.00007 -0.00007 -2.72378 D63 0.85386 0.00002 0.00000 -0.00031 -0.00031 0.85354 D64 3.00416 0.00004 0.00000 0.00096 0.00096 3.00513 D65 -0.39430 -0.00002 0.00000 0.00014 0.00014 -0.39415 D66 -0.85289 -0.00002 0.00000 0.00018 0.00018 -0.85271 D67 -2.14237 -0.00004 0.00000 -0.00007 -0.00007 -2.14244 D68 -0.00014 0.00000 0.00000 -0.00007 -0.00007 -0.00022 D69 -2.54585 -0.00006 0.00000 -0.00100 -0.00099 -2.54685 D70 -3.00445 -0.00006 0.00000 -0.00096 -0.00096 -3.00541 D71 1.98926 -0.00007 0.00000 -0.00121 -0.00121 1.98805 D72 -2.15170 -0.00004 0.00000 -0.00121 -0.00121 -2.15291 D73 -3.09769 -0.00002 0.00000 -0.00027 -0.00027 -3.09795 D74 2.72690 -0.00002 0.00000 -0.00023 -0.00023 2.72667 D75 1.43743 -0.00003 0.00000 -0.00048 -0.00048 1.43694 D76 -2.70353 0.00000 0.00000 -0.00048 -0.00048 -2.70402 D77 -2.07110 0.00004 0.00000 0.00015 0.00015 -2.07095 D78 -2.52969 0.00004 0.00000 0.00018 0.00018 -2.52951 D79 2.46401 0.00003 0.00000 -0.00007 -0.00007 2.46395 D80 -1.67695 0.00006 0.00000 -0.00007 -0.00007 -1.67701 D81 2.02745 0.00008 0.00000 0.00055 0.00055 2.02800 D82 0.90363 -0.00006 0.00000 -0.00012 -0.00012 0.90351 D83 0.39435 0.00002 0.00000 -0.00015 -0.00015 0.39419 D84 0.85308 0.00002 0.00000 -0.00018 -0.00018 0.85291 D85 2.14088 0.00004 0.00000 0.00012 0.00012 2.14101 D86 -0.00136 0.00000 0.00000 0.00012 0.00012 -0.00125 D87 2.54535 0.00004 0.00000 0.00105 0.00105 2.54640 D88 3.00409 0.00005 0.00000 0.00102 0.00102 3.00511 D89 -1.99129 0.00007 0.00000 0.00132 0.00132 -1.98998 D90 2.14964 0.00002 0.00000 0.00132 0.00131 2.15096 D91 2.07318 -0.00004 0.00000 -0.00023 -0.00023 2.07294 D92 2.53192 -0.00004 0.00000 -0.00026 -0.00026 2.53166 D93 -2.46347 -0.00002 0.00000 0.00004 0.00004 -2.46343 D94 1.67747 -0.00006 0.00000 0.00004 0.00004 1.67750 D95 3.10041 0.00000 0.00000 0.00005 0.00005 3.10046 D96 -2.72403 0.00000 0.00000 0.00002 0.00002 -2.72402 D97 -1.43623 0.00003 0.00000 0.00032 0.00032 -1.43592 D98 2.70470 -0.00002 0.00000 0.00031 0.00031 2.70502 D99 -2.02565 -0.00008 0.00000 -0.00060 -0.00060 -2.02624 D100 -0.90504 0.00005 0.00000 0.00009 0.00009 -0.90494 D101 0.00071 0.00000 0.00000 -0.00006 -0.00006 0.00065 D102 0.41226 0.00006 0.00000 -0.00003 -0.00003 0.41223 D103 2.34627 -0.00011 0.00000 -0.00157 -0.00157 2.34471 D104 -1.38702 -0.00001 0.00000 -0.00006 -0.00006 -1.38708 D105 -0.35576 0.00005 0.00000 0.00028 0.00028 -0.35548 D106 0.05580 0.00011 0.00000 0.00031 0.00031 0.05611 D107 1.98981 -0.00006 0.00000 -0.00122 -0.00122 1.98859 D108 -1.74349 0.00004 0.00000 0.00028 0.00028 -1.74321 D109 -2.01971 -0.00001 0.00000 -0.00022 -0.00022 -2.01993 D110 -1.60815 0.00005 0.00000 -0.00019 -0.00019 -1.60834 D111 0.32586 -0.00012 0.00000 -0.00173 -0.00173 0.32413 D112 2.87575 -0.00002 0.00000 -0.00022 -0.00022 2.87552 D113 0.76761 -0.00010 0.00000 -0.00127 -0.00127 0.76634 D114 1.17916 -0.00004 0.00000 -0.00123 -0.00123 1.17793 D115 3.11317 -0.00021 0.00000 -0.00277 -0.00277 3.11040 D116 -0.62012 -0.00011 0.00000 -0.00127 -0.00127 -0.62139 D117 0.00008 0.00000 0.00000 0.00004 0.00004 0.00011 D118 -0.40964 -0.00006 0.00000 -0.00007 -0.00007 -0.40971 D119 1.38906 0.00000 0.00000 -0.00016 -0.00016 1.38890 D120 -2.34235 0.00007 0.00000 0.00091 0.00090 -2.34144 D121 0.35696 -0.00004 0.00000 -0.00031 -0.00031 0.35665 D122 -0.05275 -0.00010 0.00000 -0.00042 -0.00042 -0.05317 D123 1.74594 -0.00005 0.00000 -0.00050 -0.00050 1.74544 D124 -1.98546 0.00003 0.00000 0.00056 0.00056 -1.98490 D125 2.01971 0.00002 0.00000 0.00024 0.00024 2.01995 D126 1.61000 -0.00004 0.00000 0.00013 0.00013 1.61012 D127 -2.87449 0.00001 0.00000 0.00004 0.00004 -2.87445 D128 -0.32271 0.00009 0.00000 0.00111 0.00111 -0.32161 D129 -0.76757 0.00010 0.00000 0.00128 0.00127 -0.76630 D130 -1.17728 0.00005 0.00000 0.00116 0.00116 -1.17612 D131 0.62141 0.00010 0.00000 0.00108 0.00108 0.62249 D132 -3.10999 0.00017 0.00000 0.00214 0.00214 -3.10785 Item Value Threshold Converged? Maximum Force 0.000270 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.004580 0.001800 NO RMS Displacement 0.000629 0.001200 YES Predicted change in Energy=-9.520726D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.400332 -0.000219 0.317255 2 1 0 1.759827 0.000116 1.331385 3 6 0 0.983377 1.207096 -0.229343 4 1 0 1.300788 2.124704 0.234069 5 1 0 0.859374 1.279262 -1.294028 6 6 0 0.982574 -1.207536 -0.228386 7 1 0 0.859342 -1.281024 -1.293071 8 1 0 1.297271 -2.125176 0.236814 9 6 0 -1.399874 0.000681 -0.317644 10 1 0 -1.757994 0.001272 -1.332261 11 6 0 -0.982804 1.207629 0.229580 12 1 0 -1.299185 2.125530 -0.233957 13 1 0 -0.859890 1.279285 1.294423 14 6 0 -0.983551 -1.206833 0.228559 15 1 0 -0.861564 -1.280062 1.293401 16 1 0 -1.298336 -2.124328 -0.236870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075963 0.000000 3 C 1.389328 2.120270 0.000000 4 H 2.128880 2.434890 1.075874 0.000000 5 H 2.127426 3.056112 1.074309 1.801305 0.000000 6 C 1.389194 2.120243 2.414632 3.379194 2.708309 7 H 2.127506 3.056135 2.708808 3.758459 2.560286 8 H 2.128975 2.434936 3.379330 4.249883 3.758382 9 C 2.871280 3.564127 2.672661 3.479862 2.773500 10 H 3.563134 4.412490 3.191481 4.039616 2.912960 11 C 2.673186 3.192818 2.019030 2.460862 2.391681 12 H 3.479948 4.040450 2.460413 2.641763 2.549372 13 H 2.774994 2.915571 2.392636 2.551003 3.107403 14 C 2.673327 3.193598 3.147306 4.039477 3.448959 15 H 2.776154 2.917531 3.450871 4.170178 4.025737 16 H 3.478750 4.040426 4.037903 5.003150 4.166260 6 7 8 9 10 6 C 0.000000 7 H 1.074309 0.000000 8 H 1.075876 1.801367 0.000000 9 C 2.672792 2.774578 3.478690 0.000000 10 H 3.192252 2.914835 4.039607 1.075964 0.000000 11 C 3.147296 3.450415 4.038117 1.389289 2.120275 12 H 4.039281 4.169601 5.003171 2.128879 2.435005 13 H 3.449334 4.025676 4.166802 2.127245 3.056039 14 C 2.018526 2.391049 2.458774 1.389156 2.120245 15 H 2.392058 3.106663 2.547777 2.127333 3.056060 16 H 2.458278 2.546035 2.638475 2.128967 2.435025 11 12 13 14 15 11 C 0.000000 12 H 1.075875 0.000000 13 H 1.074305 1.801404 0.000000 14 C 2.414462 3.379082 2.707793 0.000000 15 H 2.708324 3.757977 2.559348 1.074305 0.000000 16 H 3.379212 4.249860 3.757882 1.075877 1.801467 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 1.408646 -0.000065 -0.278027 2 1 0 1.796320 -0.000511 -1.281722 3 6 0 0.976264 -1.207261 0.256722 4 1 0 1.306244 -2.124961 -0.197641 5 1 0 0.822559 -1.279380 1.317529 6 6 0 0.976141 1.207371 0.255730 7 1 0 0.823245 1.280906 1.316558 8 1 0 1.303954 2.124920 -0.200506 9 6 0 -1.408197 -0.000201 0.278430 10 1 0 -1.794511 -0.000683 1.282650 11 6 0 -0.976336 -1.207269 -0.256928 12 1 0 -1.305785 -2.125079 0.197599 13 1 0 -0.823753 -1.278972 -1.317923 14 6 0 -0.976457 1.207193 -0.255941 15 1 0 -0.824763 1.280375 -1.316961 16 1 0 -1.303869 2.124780 0.200511 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5847953 4.0450948 2.4744231 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8275180260 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.619302755 A.U. after 8 cycles Convg = 0.8060D-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 0.000828440 0.000057433 0.000321004 2 1 0.000253100 -0.000003863 -0.000109668 3 6 0.000165855 -0.000498095 -0.000180807 4 1 -0.000417854 0.000183726 0.000152223 5 1 0.000071116 0.000001765 0.000020511 6 6 0.000095960 0.000393713 -0.000167375 7 1 0.000080115 0.000019368 0.000024791 8 1 -0.000277063 -0.000153677 0.000103251 9 6 -0.000900534 0.000058439 -0.000294565 10 1 -0.000265920 -0.000003347 0.000113042 11 6 -0.000168973 -0.000496868 0.000153332 12 1 0.000409936 0.000181920 -0.000138257 13 1 -0.000018554 0.000021899 -0.000020994 14 6 -0.000097817 0.000389348 0.000135093 15 1 -0.000023391 0.000000311 -0.000024812 16 1 0.000265585 -0.000152072 -0.000086770 ------------------------------------------------------------------- Cartesian Forces: Max 0.000900534 RMS 0.000270479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000156160 RMS 0.000063532 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 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02082 0.00746 0.01740 0.01793 0.01931 Eigenvalues --- 0.02383 0.02391 0.03244 0.03675 0.03962 Eigenvalues --- 0.03981 0.04153 0.04186 0.04429 0.04959 Eigenvalues --- 0.04962 0.05177 0.05273 0.05772 0.05954 Eigenvalues --- 0.06073 0.06797 0.06824 0.09624 0.09999 Eigenvalues --- 0.10304 0.10542 0.11395 0.24799 0.24959 Eigenvalues --- 0.25020 0.25980 0.26987 0.27570 0.27827 Eigenvalues --- 0.28239 0.31696 0.32514 0.32675 0.33464 Eigenvalues --- 0.36478 0.36480 Eigenvectors required to have negative eigenvalues: R20 R11 R25 R22 R14 1 -0.31556 0.31223 -0.24228 -0.24145 0.23348 R12 R24 R21 R16 R13 1 0.23250 -0.16984 -0.16762 0.16252 0.15951 RFO step: Lambda0=4.643819279D-09 Lambda=-3.65322767D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00170834 RMS(Int)= 0.00000703 Iteration 2 RMS(Cart)= 0.00000409 RMS(Int)= 0.00000410 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000410 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03327 -0.00002 0.00000 -0.00018 -0.00018 2.03309 R2 2.62545 -0.00008 0.00000 -0.00001 -0.00002 2.62543 R3 2.62520 -0.00004 0.00000 0.00024 0.00023 2.62543 R4 5.05159 0.00013 0.00000 0.00743 0.00744 5.05903 R5 5.24398 0.00004 0.00000 0.00427 0.00427 5.24825 R6 5.05186 0.00014 0.00000 0.00765 0.00765 5.05951 R7 5.24617 0.00005 0.00000 0.00363 0.00364 5.24981 R8 2.03311 0.00009 0.00000 0.00026 0.00026 2.03337 R9 2.03015 -0.00003 0.00000 -0.00016 -0.00015 2.02999 R10 5.05060 0.00014 0.00000 0.00790 0.00791 5.05851 R11 3.81541 0.00006 0.00000 0.00289 0.00290 3.81831 R12 4.64951 -0.00006 0.00000 -0.00532 -0.00533 4.64418 R13 4.52143 -0.00003 0.00000 -0.00037 -0.00038 4.52105 R14 4.65036 -0.00006 0.00000 -0.00545 -0.00546 4.64490 R15 5.24115 0.00005 0.00000 0.00572 0.00572 5.24688 R16 4.51962 -0.00002 0.00000 0.00067 0.00067 4.52029 R17 2.03015 -0.00004 0.00000 -0.00016 -0.00016 2.02999 R18 2.03311 0.00007 0.00000 0.00029 0.00029 2.03340 R19 5.05084 0.00016 0.00000 0.00814 0.00815 5.05900 R20 3.81446 0.00006 0.00000 0.00343 0.00343 3.81789 R21 4.52033 -0.00003 0.00000 -0.00024 -0.00024 4.52009 R22 4.64547 -0.00002 0.00000 -0.00216 -0.00216 4.64331 R23 5.24319 0.00006 0.00000 0.00525 0.00526 5.24845 R24 4.51843 -0.00002 0.00000 0.00090 0.00089 4.51932 R25 4.64641 -0.00002 0.00000 -0.00236 -0.00237 4.64404 R26 2.03328 -0.00002 0.00000 -0.00018 -0.00018 2.03310 R27 2.62538 -0.00008 0.00000 0.00002 0.00002 2.62539 R28 2.62512 -0.00004 0.00000 0.00027 0.00027 2.62539 R29 2.03311 0.00009 0.00000 0.00025 0.00026 2.03336 R30 2.03014 -0.00001 0.00000 -0.00017 -0.00016 2.02998 R31 2.03014 -0.00003 0.00000 -0.00017 -0.00017 2.02997 R32 2.03311 0.00007 0.00000 0.00028 0.00028 2.03339 A1 2.06101 0.00007 0.00000 0.00132 0.00132 2.06233 A2 2.06116 0.00006 0.00000 0.00125 0.00126 2.06242 A3 1.90565 0.00006 0.00000 0.00254 0.00254 1.90819 A4 1.51085 0.00007 0.00000 0.00297 0.00297 1.51383 A5 1.90641 0.00005 0.00000 0.00239 0.00239 1.90881 A6 1.51172 0.00006 0.00000 0.00280 0.00280 1.51452 A7 2.10650 -0.00015 0.00000 -0.00315 -0.00316 2.10334 A8 1.68258 -0.00013 0.00000 -0.00349 -0.00349 1.67908 A9 1.86966 -0.00010 0.00000 -0.00342 -0.00343 1.86623 A10 1.68274 -0.00013 0.00000 -0.00346 -0.00346 1.67928 A11 1.86930 -0.00010 0.00000 -0.00330 -0.00330 1.86600 A12 0.93711 -0.00009 0.00000 -0.00232 -0.00232 0.93479 A13 1.03965 -0.00008 0.00000 -0.00205 -0.00205 1.03760 A14 1.03966 -0.00007 0.00000 -0.00206 -0.00206 1.03760 A15 0.95835 -0.00005 0.00000 -0.00165 -0.00165 0.95670 A16 2.07505 -0.00003 0.00000 0.00152 0.00154 2.07659 A17 2.07478 0.00006 0.00000 0.00015 0.00014 2.07492 A18 1.45892 0.00013 0.00000 0.00356 0.00356 1.46248 A19 2.21873 0.00010 0.00000 0.00364 0.00364 2.22237 A20 1.98628 0.00001 0.00000 0.00018 0.00017 1.98645 A21 2.29468 -0.00014 0.00000 -0.00623 -0.00623 2.28845 A22 1.52692 -0.00012 0.00000 -0.00622 -0.00622 1.52069 A23 1.49797 -0.00010 0.00000 -0.00422 -0.00422 1.49375 A24 1.43638 -0.00005 0.00000 -0.00103 -0.00103 1.43535 A25 2.14147 -0.00003 0.00000 -0.00097 -0.00097 2.14050 A26 0.85155 -0.00002 0.00000 -0.00004 -0.00004 0.85151 A27 0.86017 -0.00001 0.00000 -0.00086 -0.00086 0.85930 A28 0.76009 0.00002 0.00000 0.00058 0.00058 0.76068 A29 2.07510 0.00004 0.00000 0.00003 0.00003 2.07513 A30 2.07540 -0.00004 0.00000 0.00115 0.00116 2.07656 A31 1.45887 0.00012 0.00000 0.00343 0.00343 1.46230 A32 2.21992 0.00009 0.00000 0.00298 0.00298 2.22290 A33 1.98638 0.00002 0.00000 0.00000 -0.00001 1.98637 A34 2.14121 -0.00003 0.00000 -0.00106 -0.00107 2.14014 A35 1.43502 -0.00004 0.00000 -0.00070 -0.00070 1.43432 A36 2.29258 -0.00011 0.00000 -0.00458 -0.00458 2.28800 A37 1.49529 -0.00007 0.00000 -0.00253 -0.00253 1.49276 A38 1.52558 -0.00009 0.00000 -0.00467 -0.00467 1.52091 A39 0.86025 -0.00001 0.00000 -0.00089 -0.00089 0.85936 A40 0.85186 -0.00002 0.00000 -0.00034 -0.00034 0.85151 A41 0.76059 0.00001 0.00000 0.00023 0.00023 0.76082 A42 0.93738 -0.00010 0.00000 -0.00247 -0.00247 0.93490 A43 1.04031 -0.00009 0.00000 -0.00246 -0.00246 1.03785 A44 1.90467 0.00006 0.00000 0.00265 0.00265 1.90732 A45 1.68317 -0.00013 0.00000 -0.00366 -0.00367 1.67950 A46 1.04032 -0.00008 0.00000 -0.00247 -0.00247 1.03784 A47 0.95931 -0.00007 0.00000 -0.00227 -0.00227 0.95704 A48 1.50966 0.00007 0.00000 0.00319 0.00319 1.51285 A49 1.87027 -0.00012 0.00000 -0.00385 -0.00386 1.86641 A50 1.90543 0.00006 0.00000 0.00251 0.00251 1.90794 A51 1.68300 -0.00013 0.00000 -0.00369 -0.00369 1.67930 A52 1.51051 0.00007 0.00000 0.00303 0.00303 1.51354 A53 1.87062 -0.00012 0.00000 -0.00396 -0.00397 1.86665 A54 2.06107 0.00007 0.00000 0.00116 0.00116 2.06224 A55 2.06122 0.00006 0.00000 0.00111 0.00111 2.06233 A56 2.10635 -0.00015 0.00000 -0.00299 -0.00300 2.10335 A57 0.85137 -0.00002 0.00000 0.00002 0.00002 0.85139 A58 0.86026 -0.00002 0.00000 -0.00094 -0.00095 0.85931 A59 1.45857 0.00014 0.00000 0.00372 0.00372 1.46230 A60 2.29399 -0.00014 0.00000 -0.00606 -0.00606 2.28793 A61 0.76011 0.00002 0.00000 0.00053 0.00053 0.76064 A62 2.21811 0.00011 0.00000 0.00389 0.00389 2.22201 A63 1.52651 -0.00012 0.00000 -0.00616 -0.00616 1.52035 A64 1.43757 -0.00007 0.00000 -0.00168 -0.00168 1.43589 A65 1.49721 -0.00009 0.00000 -0.00398 -0.00398 1.49324 A66 2.14279 -0.00005 0.00000 -0.00172 -0.00173 2.14106 A67 2.07511 -0.00003 0.00000 0.00152 0.00153 2.07664 A68 2.07454 0.00008 0.00000 0.00037 0.00036 2.07491 A69 1.98645 -0.00001 0.00000 0.00013 0.00011 1.98657 A70 0.86034 -0.00002 0.00000 -0.00097 -0.00097 0.85937 A71 0.85168 -0.00002 0.00000 -0.00028 -0.00028 0.85140 A72 1.45852 0.00013 0.00000 0.00360 0.00360 1.46212 A73 2.29184 -0.00010 0.00000 -0.00436 -0.00437 2.28747 A74 0.76061 0.00001 0.00000 0.00018 0.00018 0.76078 A75 2.14260 -0.00005 0.00000 -0.00189 -0.00189 2.14071 A76 1.49447 -0.00006 0.00000 -0.00225 -0.00224 1.49222 A77 2.21929 0.00009 0.00000 0.00325 0.00325 2.22254 A78 1.43627 -0.00006 0.00000 -0.00141 -0.00141 1.43487 A79 1.52513 -0.00009 0.00000 -0.00456 -0.00457 1.52056 A80 2.07488 0.00007 0.00000 0.00022 0.00021 2.07510 A81 2.07544 -0.00004 0.00000 0.00115 0.00116 2.07661 A82 1.98656 0.00000 0.00000 -0.00004 -0.00005 1.98651 D1 0.32374 -0.00010 0.00000 -0.00557 -0.00557 0.31818 D2 2.87509 -0.00003 0.00000 -0.00213 -0.00213 2.87296 D3 -2.02135 -0.00001 0.00000 -0.00101 -0.00101 -2.02236 D4 -1.60984 0.00002 0.00000 -0.00079 -0.00079 -1.61063 D5 3.11011 -0.00015 0.00000 -0.00712 -0.00712 3.10299 D6 -0.62173 -0.00008 0.00000 -0.00369 -0.00368 -0.62541 D7 0.76501 -0.00006 0.00000 -0.00256 -0.00256 0.76245 D8 1.17652 -0.00003 0.00000 -0.00235 -0.00234 1.17418 D9 2.34521 -0.00009 0.00000 -0.00447 -0.00446 2.34075 D10 -1.38663 -0.00002 0.00000 -0.00103 -0.00103 -1.38766 D11 0.00011 0.00000 0.00000 0.00010 0.00010 0.00021 D12 0.41162 0.00003 0.00000 0.00031 0.00031 0.41194 D13 1.98907 -0.00006 0.00000 -0.00370 -0.00370 1.98537 D14 -1.74277 0.00001 0.00000 -0.00026 -0.00027 -1.74304 D15 -0.35603 0.00003 0.00000 0.00086 0.00086 -0.35517 D16 0.05548 0.00007 0.00000 0.00107 0.00107 0.05656 D17 -2.87410 0.00003 0.00000 0.00172 0.00172 -2.87238 D18 -0.32131 0.00007 0.00000 0.00386 0.00386 -0.31745 D19 2.02136 0.00001 0.00000 0.00105 0.00105 2.02242 D20 1.61164 -0.00002 0.00000 0.00049 0.00049 1.61213 D21 0.62275 0.00008 0.00000 0.00326 0.00325 0.62601 D22 -3.10764 0.00012 0.00000 0.00540 0.00540 -3.10224 D23 -0.76497 0.00006 0.00000 0.00260 0.00259 -0.76238 D24 -1.17470 0.00003 0.00000 0.00204 0.00203 -1.17267 D25 1.38837 0.00002 0.00000 0.00044 0.00044 1.38881 D26 -2.34202 0.00006 0.00000 0.00258 0.00258 -2.33944 D27 0.00065 0.00000 0.00000 -0.00023 -0.00023 0.00042 D28 -0.40908 -0.00003 0.00000 -0.00078 -0.00079 -0.40987 D29 1.74494 -0.00001 0.00000 -0.00040 -0.00040 1.74454 D30 -1.98546 0.00003 0.00000 0.00174 0.00174 -1.98371 D31 0.35721 -0.00003 0.00000 -0.00107 -0.00106 0.35615 D32 -0.05251 -0.00006 0.00000 -0.00163 -0.00162 -0.05414 D33 1.43620 -0.00002 0.00000 -0.00136 -0.00136 1.43484 D34 2.46327 0.00003 0.00000 -0.00015 -0.00015 2.46313 D35 -2.14355 -0.00003 0.00000 -0.00019 -0.00019 -2.14374 D36 1.98751 -0.00005 0.00000 -0.00328 -0.00327 1.98424 D37 -2.70468 0.00000 0.00000 -0.00074 -0.00074 -2.70541 D38 -1.67761 0.00005 0.00000 0.00048 0.00048 -1.67713 D39 -0.00125 0.00000 0.00000 0.00043 0.00043 -0.00081 D40 -2.15337 -0.00003 0.00000 -0.00265 -0.00265 -2.15602 D41 -3.09819 -0.00002 0.00000 -0.00060 -0.00060 -3.09878 D42 -2.07111 0.00003 0.00000 0.00062 0.00062 -2.07050 D43 -0.39475 -0.00002 0.00000 0.00057 0.00057 -0.39418 D44 -2.54688 -0.00005 0.00000 -0.00252 -0.00251 -2.54939 D45 2.72642 -0.00002 0.00000 -0.00069 -0.00069 2.72572 D46 -2.52970 0.00003 0.00000 0.00053 0.00052 -2.52918 D47 -0.85334 -0.00003 0.00000 0.00048 0.00048 -0.85286 D48 -3.00547 -0.00005 0.00000 -0.00261 -0.00260 -3.00807 D49 -2.46279 -0.00002 0.00000 0.00004 0.00004 -2.46275 D50 -1.43521 0.00002 0.00000 0.00091 0.00091 -1.43430 D51 2.14212 0.00003 0.00000 0.00044 0.00044 2.14255 D52 -1.98949 0.00005 0.00000 0.00365 0.00364 -1.98584 D53 1.67806 -0.00005 0.00000 -0.00059 -0.00058 1.67748 D54 2.70565 -0.00001 0.00000 0.00028 0.00029 2.70593 D55 -0.00022 0.00000 0.00000 -0.00018 -0.00018 -0.00040 D56 2.15137 0.00002 0.00000 0.00302 0.00302 2.15439 D57 2.07308 -0.00004 0.00000 -0.00101 -0.00101 2.07207 D58 3.10066 0.00000 0.00000 -0.00014 -0.00014 3.10052 D59 0.39480 0.00001 0.00000 -0.00061 -0.00061 0.39419 D60 2.54638 0.00004 0.00000 0.00260 0.00260 2.54898 D61 2.53182 -0.00003 0.00000 -0.00095 -0.00095 2.53087 D62 -2.72378 0.00001 0.00000 -0.00008 -0.00008 -2.72386 D63 0.85354 0.00002 0.00000 -0.00055 -0.00055 0.85299 D64 3.00513 0.00005 0.00000 0.00266 0.00265 3.00778 D65 -0.39415 -0.00002 0.00000 0.00021 0.00021 -0.39394 D66 -0.85271 -0.00003 0.00000 0.00008 0.00008 -0.85263 D67 -2.14244 -0.00003 0.00000 -0.00059 -0.00059 -2.14303 D68 -0.00022 0.00000 0.00000 -0.00018 -0.00018 -0.00040 D69 -2.54685 -0.00005 0.00000 -0.00265 -0.00264 -2.54949 D70 -3.00541 -0.00006 0.00000 -0.00278 -0.00277 -3.00818 D71 1.98805 -0.00006 0.00000 -0.00345 -0.00344 1.98460 D72 -2.15291 -0.00003 0.00000 -0.00305 -0.00304 -2.15595 D73 -3.09795 -0.00002 0.00000 -0.00083 -0.00083 -3.09879 D74 2.72667 -0.00002 0.00000 -0.00096 -0.00096 2.72571 D75 1.43694 -0.00003 0.00000 -0.00163 -0.00163 1.43531 D76 -2.70402 0.00000 0.00000 -0.00123 -0.00123 -2.70525 D77 -2.07095 0.00003 0.00000 0.00044 0.00044 -2.07051 D78 -2.52951 0.00002 0.00000 0.00031 0.00031 -2.52920 D79 2.46395 0.00002 0.00000 -0.00036 -0.00036 2.46359 D80 -1.67701 0.00005 0.00000 0.00005 0.00005 -1.67697 D81 2.02800 0.00005 0.00000 0.00160 0.00161 2.02961 D82 0.90351 -0.00003 0.00000 -0.00068 -0.00068 0.90283 D83 0.39419 0.00002 0.00000 -0.00024 -0.00025 0.39395 D84 0.85291 0.00003 0.00000 -0.00014 -0.00014 0.85277 D85 2.14101 0.00003 0.00000 0.00083 0.00083 2.14184 D86 -0.00125 0.00000 0.00000 0.00043 0.00043 -0.00081 D87 2.54640 0.00004 0.00000 0.00269 0.00268 2.54908 D88 3.00511 0.00005 0.00000 0.00280 0.00279 3.00790 D89 -1.98998 0.00005 0.00000 0.00377 0.00376 -1.98622 D90 2.15096 0.00002 0.00000 0.00337 0.00336 2.15432 D91 2.07294 -0.00003 0.00000 -0.00087 -0.00087 2.07207 D92 2.53166 -0.00002 0.00000 -0.00077 -0.00076 2.53089 D93 -2.46343 -0.00001 0.00000 0.00020 0.00020 -2.46323 D94 1.67750 -0.00005 0.00000 -0.00020 -0.00019 1.67731 D95 3.10046 0.00000 0.00000 0.00007 0.00007 3.10053 D96 -2.72402 0.00001 0.00000 0.00018 0.00018 -2.72384 D97 -1.43592 0.00002 0.00000 0.00114 0.00114 -1.43477 D98 2.70502 -0.00001 0.00000 0.00075 0.00075 2.70577 D99 -2.02624 -0.00006 0.00000 -0.00196 -0.00196 -2.02820 D100 -0.90494 0.00004 0.00000 0.00087 0.00087 -0.90407 D101 0.00065 0.00000 0.00000 -0.00023 -0.00023 0.00042 D102 0.41223 0.00003 0.00000 -0.00002 -0.00002 0.41221 D103 2.34471 -0.00009 0.00000 -0.00449 -0.00448 2.34023 D104 -1.38708 -0.00002 0.00000 -0.00079 -0.00079 -1.38788 D105 -0.35548 0.00003 0.00000 0.00050 0.00050 -0.35498 D106 0.05611 0.00007 0.00000 0.00070 0.00070 0.05681 D107 1.98859 -0.00006 0.00000 -0.00376 -0.00376 1.98483 D108 -1.74321 0.00001 0.00000 -0.00007 -0.00007 -1.74328 D109 -2.01993 -0.00001 0.00000 -0.00128 -0.00128 -2.02121 D110 -1.60834 0.00002 0.00000 -0.00108 -0.00108 -1.60942 D111 0.32413 -0.00010 0.00000 -0.00554 -0.00554 0.31859 D112 2.87552 -0.00003 0.00000 -0.00184 -0.00185 2.87368 D113 0.76634 -0.00007 0.00000 -0.00331 -0.00331 0.76304 D114 1.17793 -0.00003 0.00000 -0.00311 -0.00310 1.17483 D115 3.11040 -0.00016 0.00000 -0.00757 -0.00756 3.10284 D116 -0.62139 -0.00008 0.00000 -0.00388 -0.00387 -0.62526 D117 0.00011 0.00000 0.00000 0.00010 0.00010 0.00021 D118 -0.40971 -0.00003 0.00000 -0.00043 -0.00043 -0.41014 D119 1.38890 0.00001 0.00000 0.00013 0.00013 1.38903 D120 -2.34144 0.00006 0.00000 0.00253 0.00253 -2.33891 D121 0.35665 -0.00003 0.00000 -0.00070 -0.00069 0.35596 D122 -0.05317 -0.00006 0.00000 -0.00122 -0.00122 -0.05439 D123 1.74544 -0.00002 0.00000 -0.00066 -0.00066 1.74478 D124 -1.98490 0.00003 0.00000 0.00174 0.00174 -1.98316 D125 2.01995 0.00001 0.00000 0.00132 0.00132 2.02127 D126 1.61012 -0.00002 0.00000 0.00079 0.00079 1.61091 D127 -2.87445 0.00003 0.00000 0.00135 0.00135 -2.87310 D128 -0.32161 0.00007 0.00000 0.00375 0.00375 -0.31786 D129 -0.76630 0.00007 0.00000 0.00334 0.00333 -0.76296 D130 -1.17612 0.00003 0.00000 0.00281 0.00281 -1.17332 D131 0.62249 0.00008 0.00000 0.00337 0.00336 0.62585 D132 -3.10785 0.00012 0.00000 0.00577 0.00577 -3.10209 Item Value Threshold Converged? Maximum Force 0.000156 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.012313 0.001800 NO RMS Displacement 0.001710 0.001200 NO Predicted change in Energy=-1.828721D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.404206 -0.000244 0.318123 2 1 0 1.765691 0.000012 1.331443 3 6 0 0.984322 1.205991 -0.228598 4 1 0 1.296010 2.125335 0.235581 5 1 0 0.860196 1.277913 -1.293203 6 6 0 0.983623 -1.206569 -0.227853 7 1 0 0.859927 -1.279454 -1.292440 8 1 0 1.294229 -2.125790 0.237334 9 6 0 -1.404120 0.000663 -0.318211 10 1 0 -1.764509 0.001187 -1.331926 11 6 0 -0.983793 1.206595 0.228783 12 1 0 -1.294491 2.126171 -0.235591 13 1 0 -0.860105 1.278343 1.293443 14 6 0 -0.984628 -1.205936 0.227952 15 1 0 -0.861467 -1.278860 1.292590 16 1 0 -1.295404 -2.124960 -0.237498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075866 0.000000 3 C 1.389319 2.121002 0.000000 4 H 2.129930 2.436905 1.076013 0.000000 5 H 2.127441 3.056422 1.074227 1.801454 0.000000 6 C 1.389317 2.121055 2.412560 3.378452 2.706077 7 H 2.127565 3.056501 2.706412 3.757339 2.557367 8 H 2.129922 2.436880 3.378446 4.251125 3.757142 9 C 2.879517 3.573383 2.676846 3.480175 2.776528 10 H 3.572593 4.422200 3.197649 4.041764 2.919008 11 C 2.677121 3.198650 2.020563 2.457973 2.392033 12 H 3.480115 4.042383 2.457594 2.633001 2.545734 13 H 2.777254 2.920682 2.392437 2.546625 3.106473 14 C 2.677378 3.199415 3.146838 4.037168 3.447723 15 H 2.778078 2.922154 3.448976 4.166595 4.023374 16 H 3.480091 4.043191 4.036393 5.000424 4.164213 6 7 8 9 10 6 C 0.000000 7 H 1.074224 0.000000 8 H 1.076030 1.801419 0.000000 9 C 2.677105 2.777360 3.480160 0.000000 10 H 3.198419 2.920491 4.042584 1.075871 0.000000 11 C 3.146840 3.448747 4.036612 1.389298 2.120929 12 H 4.036956 4.166140 5.000429 2.129937 2.436889 13 H 3.447965 4.023385 4.164690 2.127404 3.056409 14 C 2.020340 2.391523 2.457520 1.389298 2.120986 15 H 2.391930 3.105732 2.545167 2.127518 3.056483 16 H 2.457133 2.544255 2.632805 2.129931 2.436870 11 12 13 14 15 11 C 0.000000 12 H 1.076010 0.000000 13 H 1.074219 1.801512 0.000000 14 C 2.412530 3.378435 2.705997 0.000000 15 H 2.706314 3.757271 2.557204 1.074215 0.000000 16 H 3.378428 4.251132 3.757092 1.076026 1.801487 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 1.412874 -0.000174 -0.277326 2 1 0 1.803536 -0.000571 -1.279759 3 6 0 0.976934 -1.206256 0.257024 4 1 0 1.301615 -2.125714 -0.197931 5 1 0 0.822022 -1.278116 1.317591 6 6 0 0.977073 1.206304 0.256237 7 1 0 0.822641 1.279250 1.316797 8 1 0 1.301323 2.125410 -0.199774 9 6 0 -1.412693 -0.000119 0.277459 10 1 0 -1.802272 -0.000502 1.280319 11 6 0 -0.977119 -1.206203 -0.257129 12 1 0 -1.301438 -2.125666 0.198066 13 1 0 -0.822692 -1.278014 -1.317763 14 6 0 -0.977161 1.206327 -0.256345 15 1 0 -0.823213 1.279190 -1.316972 16 1 0 -1.300968 2.125465 0.199907 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5902870 4.0333318 2.4712802 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7510475033 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.619321555 A.U. after 10 cycles Convg = 0.3896D-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 -0.000291418 0.000016063 0.000067876 2 1 0.000110744 -0.000005422 -0.000036345 3 6 0.000073343 -0.000014176 -0.000026220 4 1 -0.000083923 0.000018186 0.000002742 5 1 0.000037196 -0.000015153 -0.000015719 6 6 0.000039925 -0.000032736 -0.000038963 7 1 0.000058435 0.000039002 -0.000022436 8 1 -0.000058992 -0.000005334 -0.000012755 9 6 0.000282389 0.000014554 -0.000081474 10 1 -0.000139951 -0.000005510 0.000045140 11 6 -0.000050246 -0.000008598 0.000012892 12 1 0.000067871 0.000016763 0.000008188 13 1 -0.000024900 -0.000008755 0.000020273 14 6 -0.000016697 -0.000034651 0.000024782 15 1 -0.000045854 0.000030135 0.000027145 16 1 0.000042078 -0.000004368 0.000024876 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291418 RMS 0.000073248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000032817 RMS 0.000011028 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 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02079 0.00719 0.01718 0.01760 0.01940 Eigenvalues --- 0.02310 0.02397 0.03249 0.03678 0.03960 Eigenvalues --- 0.03976 0.04154 0.04183 0.04435 0.04947 Eigenvalues --- 0.04961 0.05168 0.05291 0.05771 0.05953 Eigenvalues --- 0.06070 0.06803 0.06832 0.09631 0.10012 Eigenvalues --- 0.10304 0.10546 0.11446 0.24827 0.24982 Eigenvalues --- 0.25048 0.25988 0.27016 0.27611 0.27854 Eigenvalues --- 0.28256 0.31695 0.32515 0.32690 0.33473 Eigenvalues --- 0.36478 0.36480 Eigenvectors required to have negative eigenvalues: R20 R11 R25 R22 R14 1 -0.31620 0.31168 -0.24289 -0.24207 0.23230 R12 R24 R21 R16 R13 1 0.23133 -0.17034 -0.16815 0.16185 0.15872 RFO step: Lambda0=9.288154360D-10 Lambda=-6.20142784D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014712 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03309 0.00000 0.00000 0.00000 0.00000 2.03309 R2 2.62543 -0.00001 0.00000 -0.00004 -0.00004 2.62540 R3 2.62543 0.00000 0.00000 -0.00003 -0.00003 2.62540 R4 5.05903 -0.00002 0.00000 -0.00022 -0.00022 5.05881 R5 5.24825 -0.00001 0.00000 -0.00013 -0.00013 5.24812 R6 5.05951 -0.00002 0.00000 -0.00020 -0.00020 5.05931 R7 5.24981 -0.00001 0.00000 -0.00020 -0.00020 5.24961 R8 2.03337 0.00000 0.00000 -0.00001 -0.00001 2.03336 R9 2.02999 0.00000 0.00000 0.00002 0.00002 2.03002 R10 5.05851 -0.00002 0.00000 -0.00014 -0.00014 5.05837 R11 3.81831 0.00000 0.00000 -0.00010 -0.00010 3.81821 R12 4.64418 -0.00002 0.00000 -0.00074 -0.00074 4.64344 R13 4.52105 0.00002 0.00000 0.00017 0.00017 4.52122 R14 4.64490 -0.00002 0.00000 -0.00084 -0.00084 4.64405 R15 5.24688 -0.00001 0.00000 0.00007 0.00007 5.24695 R16 4.52029 0.00002 0.00000 0.00027 0.00027 4.52056 R17 2.02999 -0.00001 0.00000 0.00002 0.00002 2.03001 R18 2.03340 0.00000 0.00000 -0.00003 -0.00003 2.03338 R19 5.05900 -0.00001 0.00000 -0.00012 -0.00012 5.05888 R20 3.81789 0.00000 0.00000 0.00006 0.00006 3.81795 R21 4.52009 0.00002 0.00000 0.00041 0.00041 4.52050 R22 4.64331 -0.00001 0.00000 -0.00040 -0.00040 4.64291 R23 5.24845 0.00000 0.00000 0.00000 0.00000 5.24845 R24 4.51932 0.00003 0.00000 0.00052 0.00052 4.51985 R25 4.64404 -0.00002 0.00000 -0.00051 -0.00051 4.64353 R26 2.03310 0.00000 0.00000 0.00001 0.00001 2.03311 R27 2.62539 0.00000 0.00000 -0.00003 -0.00003 2.62537 R28 2.62539 0.00001 0.00000 -0.00002 -0.00002 2.62537 R29 2.03336 0.00000 0.00000 -0.00001 -0.00001 2.03335 R30 2.02998 0.00000 0.00000 0.00003 0.00003 2.03001 R31 2.02997 0.00000 0.00000 0.00002 0.00002 2.03000 R32 2.03339 -0.00001 0.00000 -0.00003 -0.00003 2.03337 A1 2.06233 0.00000 0.00000 0.00017 0.00017 2.06250 A2 2.06242 0.00000 0.00000 0.00015 0.00015 2.06257 A3 1.90819 0.00001 0.00000 0.00039 0.00039 1.90858 A4 1.51383 0.00001 0.00000 0.00038 0.00038 1.51421 A5 1.90881 0.00001 0.00000 0.00033 0.00033 1.90914 A6 1.51452 0.00001 0.00000 0.00032 0.00032 1.51484 A7 2.10334 0.00001 0.00000 -0.00012 -0.00012 2.10322 A8 1.67908 0.00001 0.00000 0.00001 0.00001 1.67910 A9 1.86623 0.00001 0.00000 -0.00004 -0.00004 1.86619 A10 1.67928 0.00001 0.00000 0.00002 0.00002 1.67930 A11 1.86600 0.00001 0.00000 0.00003 0.00003 1.86603 A12 0.93479 0.00001 0.00000 0.00000 0.00000 0.93479 A13 1.03760 0.00000 0.00000 -0.00008 -0.00008 1.03752 A14 1.03760 0.00000 0.00000 -0.00005 -0.00005 1.03754 A15 0.95670 -0.00001 0.00000 -0.00016 -0.00016 0.95654 A16 2.07659 0.00002 0.00000 0.00023 0.00023 2.07682 A17 2.07492 -0.00001 0.00000 -0.00009 -0.00009 2.07484 A18 1.46248 -0.00001 0.00000 -0.00001 -0.00001 1.46247 A19 2.22237 -0.00001 0.00000 0.00005 0.00005 2.22242 A20 1.98645 0.00000 0.00000 0.00003 0.00003 1.98648 A21 2.28845 -0.00001 0.00000 -0.00044 -0.00044 2.28801 A22 1.52069 -0.00002 0.00000 -0.00057 -0.00057 1.52012 A23 1.49375 -0.00001 0.00000 -0.00033 -0.00033 1.49343 A24 1.43535 0.00002 0.00000 0.00022 0.00022 1.43557 A25 2.14050 0.00001 0.00000 0.00020 0.00020 2.14070 A26 0.85151 0.00001 0.00000 0.00012 0.00012 0.85162 A27 0.85930 0.00000 0.00000 -0.00002 -0.00002 0.85929 A28 0.76068 0.00000 0.00000 0.00006 0.00006 0.76074 A29 2.07513 -0.00003 0.00000 -0.00017 -0.00017 2.07496 A30 2.07656 0.00002 0.00000 0.00018 0.00018 2.07674 A31 1.46230 -0.00001 0.00000 -0.00002 -0.00002 1.46228 A32 2.22290 -0.00001 0.00000 -0.00006 -0.00006 2.22285 A33 1.98637 0.00001 0.00000 0.00009 0.00009 1.98647 A34 2.14014 0.00002 0.00000 0.00025 0.00025 2.14039 A35 1.43432 0.00003 0.00000 0.00038 0.00038 1.43470 A36 2.28800 -0.00001 0.00000 -0.00031 -0.00031 2.28769 A37 1.49276 0.00000 0.00000 -0.00013 -0.00013 1.49263 A38 1.52091 -0.00001 0.00000 -0.00046 -0.00046 1.52045 A39 0.85936 -0.00001 0.00000 -0.00006 -0.00006 0.85931 A40 0.85151 0.00001 0.00000 0.00008 0.00008 0.85159 A41 0.76082 0.00000 0.00000 0.00002 0.00002 0.76085 A42 0.93490 0.00001 0.00000 -0.00002 -0.00002 0.93488 A43 1.03785 0.00000 0.00000 -0.00012 -0.00012 1.03773 A44 1.90732 0.00001 0.00000 0.00048 0.00048 1.90780 A45 1.67950 0.00001 0.00000 -0.00002 -0.00002 1.67949 A46 1.03784 0.00000 0.00000 -0.00010 -0.00010 1.03775 A47 0.95704 -0.00001 0.00000 -0.00022 -0.00022 0.95682 A48 1.51285 0.00001 0.00000 0.00048 0.00048 1.51333 A49 1.86641 0.00001 0.00000 -0.00004 -0.00004 1.86637 A50 1.90794 0.00001 0.00000 0.00042 0.00042 1.90835 A51 1.67930 0.00001 0.00000 -0.00002 -0.00002 1.67928 A52 1.51354 0.00001 0.00000 0.00042 0.00042 1.51396 A53 1.86665 0.00000 0.00000 -0.00011 -0.00011 1.86654 A54 2.06224 0.00000 0.00000 0.00017 0.00017 2.06241 A55 2.06233 0.00000 0.00000 0.00015 0.00015 2.06248 A56 2.10335 0.00001 0.00000 -0.00012 -0.00012 2.10323 A57 0.85139 0.00001 0.00000 0.00014 0.00014 0.85153 A58 0.85931 0.00000 0.00000 -0.00002 -0.00002 0.85929 A59 1.46230 -0.00001 0.00000 0.00002 0.00002 1.46232 A60 2.28793 -0.00001 0.00000 -0.00036 -0.00036 2.28757 A61 0.76064 0.00000 0.00000 0.00007 0.00007 0.76071 A62 2.22201 0.00000 0.00000 0.00011 0.00011 2.22212 A63 1.52035 -0.00002 0.00000 -0.00052 -0.00052 1.51983 A64 1.43589 0.00001 0.00000 0.00014 0.00014 1.43603 A65 1.49324 0.00000 0.00000 -0.00025 -0.00025 1.49298 A66 2.14106 0.00001 0.00000 0.00012 0.00012 2.14118 A67 2.07664 0.00001 0.00000 0.00021 0.00021 2.07685 A68 2.07491 -0.00001 0.00000 -0.00008 -0.00008 2.07482 A69 1.98657 0.00000 0.00000 0.00002 0.00002 1.98658 A70 0.85937 -0.00001 0.00000 -0.00006 -0.00006 0.85931 A71 0.85140 0.00001 0.00000 0.00010 0.00010 0.85149 A72 1.46212 -0.00001 0.00000 0.00001 0.00001 1.46213 A73 2.28747 0.00000 0.00000 -0.00022 -0.00022 2.28724 A74 0.76078 0.00000 0.00000 0.00003 0.00003 0.76081 A75 2.14071 0.00001 0.00000 0.00017 0.00017 2.14088 A76 1.49222 0.00001 0.00000 -0.00005 -0.00005 1.49218 A77 2.22254 -0.00001 0.00000 0.00000 0.00000 2.22254 A78 1.43487 0.00002 0.00000 0.00029 0.00029 1.43516 A79 1.52056 -0.00001 0.00000 -0.00041 -0.00041 1.52015 A80 2.07510 -0.00002 0.00000 -0.00016 -0.00016 2.07494 A81 2.07661 0.00001 0.00000 0.00017 0.00017 2.07677 A82 1.98651 0.00001 0.00000 0.00007 0.00007 1.98658 D1 0.31818 -0.00003 0.00000 -0.00093 -0.00093 0.31725 D2 2.87296 -0.00002 0.00000 -0.00061 -0.00061 2.87235 D3 -2.02236 -0.00002 0.00000 -0.00048 -0.00048 -2.02284 D4 -1.61063 -0.00001 0.00000 -0.00033 -0.00033 -1.61096 D5 3.10299 0.00000 0.00000 -0.00028 -0.00028 3.10271 D6 -0.62541 0.00001 0.00000 0.00004 0.00004 -0.62537 D7 0.76245 0.00001 0.00000 0.00016 0.00016 0.76262 D8 1.17418 0.00002 0.00000 0.00032 0.00032 1.17450 D9 2.34075 -0.00002 0.00000 -0.00046 -0.00046 2.34029 D10 -1.38766 0.00000 0.00000 -0.00014 -0.00014 -1.38779 D11 0.00021 0.00000 0.00000 -0.00001 -0.00001 0.00020 D12 0.41194 0.00000 0.00000 0.00014 0.00014 0.41208 D13 1.98537 -0.00002 0.00000 -0.00051 -0.00051 1.98485 D14 -1.74304 -0.00001 0.00000 -0.00019 -0.00019 -1.74323 D15 -0.35517 -0.00001 0.00000 -0.00007 -0.00007 -0.35524 D16 0.05656 0.00000 0.00000 0.00009 0.00009 0.05665 D17 -2.87238 0.00002 0.00000 0.00058 0.00058 -2.87181 D18 -0.31745 0.00003 0.00000 0.00080 0.00080 -0.31665 D19 2.02242 0.00002 0.00000 0.00049 0.00049 2.02290 D20 1.61213 0.00001 0.00000 0.00022 0.00022 1.61235 D21 0.62601 -0.00001 0.00000 -0.00007 -0.00007 0.62593 D22 -3.10224 0.00000 0.00000 0.00015 0.00015 -3.10210 D23 -0.76238 -0.00001 0.00000 -0.00016 -0.00016 -0.76254 D24 -1.17267 -0.00002 0.00000 -0.00042 -0.00042 -1.17309 D25 1.38881 0.00000 0.00000 0.00004 0.00004 1.38885 D26 -2.33944 0.00001 0.00000 0.00026 0.00026 -2.33918 D27 0.00042 0.00000 0.00000 -0.00005 -0.00005 0.00037 D28 -0.40987 0.00000 0.00000 -0.00031 -0.00031 -0.41018 D29 1.74454 0.00001 0.00000 0.00006 0.00006 1.74459 D30 -1.98371 0.00001 0.00000 0.00028 0.00028 -1.98344 D31 0.35615 0.00000 0.00000 -0.00003 -0.00003 0.35612 D32 -0.05414 0.00000 0.00000 -0.00029 -0.00029 -0.05443 D33 1.43484 0.00000 0.00000 -0.00016 -0.00016 1.43468 D34 2.46313 0.00000 0.00000 -0.00012 -0.00012 2.46301 D35 -2.14374 -0.00001 0.00000 -0.00022 -0.00022 -2.14396 D36 1.98424 -0.00001 0.00000 -0.00038 -0.00038 1.98386 D37 -2.70541 0.00000 0.00000 0.00016 0.00016 -2.70526 D38 -1.67713 0.00000 0.00000 0.00020 0.00020 -1.67693 D39 -0.00081 0.00000 0.00000 0.00010 0.00010 -0.00072 D40 -2.15602 -0.00001 0.00000 -0.00006 -0.00006 -2.15608 D41 -3.09878 0.00000 0.00000 -0.00001 -0.00001 -3.09879 D42 -2.07050 0.00000 0.00000 0.00003 0.00003 -2.07047 D43 -0.39418 0.00000 0.00000 -0.00007 -0.00007 -0.39425 D44 -2.54939 -0.00001 0.00000 -0.00023 -0.00023 -2.54961 D45 2.72572 0.00000 0.00000 -0.00007 -0.00007 2.72565 D46 -2.52918 0.00000 0.00000 -0.00003 -0.00003 -2.52920 D47 -0.85286 0.00000 0.00000 -0.00013 -0.00013 -0.85299 D48 -3.00807 -0.00001 0.00000 -0.00029 -0.00029 -3.00835 D49 -2.46275 0.00000 0.00000 0.00008 0.00008 -2.46268 D50 -1.43430 0.00001 0.00000 0.00010 0.00010 -1.43420 D51 2.14255 0.00001 0.00000 0.00034 0.00034 2.14289 D52 -1.98584 0.00001 0.00000 0.00048 0.00048 -1.98536 D53 1.67748 -0.00001 0.00000 -0.00024 -0.00024 1.67724 D54 2.70593 0.00000 0.00000 -0.00021 -0.00021 2.70572 D55 -0.00040 0.00000 0.00000 0.00002 0.00002 -0.00038 D56 2.15439 0.00000 0.00000 0.00017 0.00017 2.15456 D57 2.07207 0.00000 0.00000 -0.00019 -0.00019 2.07188 D58 3.10052 0.00000 0.00000 -0.00016 -0.00016 3.10036 D59 0.39419 0.00000 0.00000 0.00007 0.00007 0.39426 D60 2.54898 0.00001 0.00000 0.00022 0.00022 2.54920 D61 2.53087 0.00000 0.00000 -0.00014 -0.00014 2.53073 D62 -2.72386 0.00000 0.00000 -0.00012 -0.00012 -2.72397 D63 0.85299 0.00000 0.00000 0.00012 0.00012 0.85311 D64 3.00778 0.00001 0.00000 0.00026 0.00026 3.00805 D65 -0.39394 0.00000 0.00000 -0.00011 -0.00011 -0.39405 D66 -0.85263 0.00000 0.00000 -0.00018 -0.00018 -0.85281 D67 -2.14303 -0.00001 0.00000 -0.00031 -0.00031 -2.14334 D68 -0.00040 0.00000 0.00000 0.00002 0.00002 -0.00038 D69 -2.54949 -0.00001 0.00000 -0.00023 -0.00023 -2.54972 D70 -3.00818 -0.00001 0.00000 -0.00029 -0.00029 -3.00847 D71 1.98460 -0.00001 0.00000 -0.00042 -0.00042 1.98418 D72 -2.15595 -0.00001 0.00000 -0.00009 -0.00009 -2.15604 D73 -3.09879 0.00000 0.00000 -0.00002 -0.00002 -3.09880 D74 2.72571 0.00000 0.00000 -0.00008 -0.00008 2.72563 D75 1.43531 -0.00001 0.00000 -0.00021 -0.00021 1.43510 D76 -2.70525 0.00000 0.00000 0.00012 0.00012 -2.70513 D77 -2.07051 0.00000 0.00000 0.00003 0.00003 -2.07048 D78 -2.52920 0.00000 0.00000 -0.00004 -0.00004 -2.52923 D79 2.46359 -0.00001 0.00000 -0.00017 -0.00017 2.46342 D80 -1.67697 0.00000 0.00000 0.00016 0.00016 -1.67681 D81 2.02961 0.00000 0.00000 0.00013 0.00013 2.02974 D82 0.90283 -0.00001 0.00000 -0.00019 -0.00019 0.90264 D83 0.39395 0.00000 0.00000 0.00011 0.00011 0.39406 D84 0.85277 0.00000 0.00000 0.00016 0.00016 0.85293 D85 2.14184 0.00001 0.00000 0.00042 0.00042 2.14226 D86 -0.00081 0.00000 0.00000 0.00010 0.00010 -0.00072 D87 2.54908 0.00001 0.00000 0.00022 0.00022 2.54930 D88 3.00790 0.00001 0.00000 0.00026 0.00026 3.00817 D89 -1.98622 0.00002 0.00000 0.00053 0.00053 -1.98569 D90 2.15432 0.00001 0.00000 0.00020 0.00020 2.15452 D91 2.07207 0.00000 0.00000 -0.00018 -0.00018 2.07189 D92 2.53089 0.00000 0.00000 -0.00013 -0.00013 2.53076 D93 -2.46323 0.00001 0.00000 0.00013 0.00013 -2.46310 D94 1.67731 0.00000 0.00000 -0.00020 -0.00020 1.67711 D95 3.10053 0.00000 0.00000 -0.00016 -0.00016 3.10037 D96 -2.72384 0.00000 0.00000 -0.00011 -0.00011 -2.72395 D97 -1.43477 0.00001 0.00000 0.00015 0.00015 -1.43462 D98 2.70577 -0.00001 0.00000 -0.00017 -0.00017 2.70559 D99 -2.02820 -0.00001 0.00000 -0.00029 -0.00029 -2.02849 D100 -0.90407 0.00002 0.00000 0.00033 0.00033 -0.90374 D101 0.00042 0.00000 0.00000 -0.00005 -0.00005 0.00037 D102 0.41221 0.00000 0.00000 0.00010 0.00010 0.41231 D103 2.34023 -0.00001 0.00000 -0.00039 -0.00039 2.33984 D104 -1.38788 0.00000 0.00000 -0.00012 -0.00012 -1.38799 D105 -0.35498 0.00000 0.00000 -0.00010 -0.00010 -0.35508 D106 0.05681 0.00000 0.00000 0.00005 0.00005 0.05686 D107 1.98483 -0.00002 0.00000 -0.00044 -0.00044 1.98438 D108 -1.74328 -0.00001 0.00000 -0.00017 -0.00017 -1.74345 D109 -2.02121 -0.00002 0.00000 -0.00060 -0.00060 -2.02181 D110 -1.60942 -0.00002 0.00000 -0.00045 -0.00045 -1.60987 D111 0.31859 -0.00003 0.00000 -0.00094 -0.00094 0.31766 D112 2.87368 -0.00002 0.00000 -0.00067 -0.00067 2.87301 D113 0.76304 0.00001 0.00000 0.00006 0.00006 0.76310 D114 1.17483 0.00001 0.00000 0.00021 0.00021 1.17504 D115 3.10284 0.00000 0.00000 -0.00028 -0.00028 3.10257 D116 -0.62526 0.00001 0.00000 0.00000 0.00000 -0.62526 D117 0.00021 0.00000 0.00000 -0.00001 -0.00001 0.00020 D118 -0.41014 0.00000 0.00000 -0.00027 -0.00027 -0.41041 D119 1.38903 0.00000 0.00000 0.00002 0.00002 1.38904 D120 -2.33891 0.00000 0.00000 0.00019 0.00019 -2.33873 D121 0.35596 0.00000 0.00000 0.00000 0.00000 0.35597 D122 -0.05439 0.00000 0.00000 -0.00025 -0.00025 -0.05464 D123 1.74478 0.00001 0.00000 0.00003 0.00003 1.74481 D124 -1.98316 0.00001 0.00000 0.00020 0.00020 -1.98296 D125 2.02127 0.00002 0.00000 0.00060 0.00060 2.02187 D126 1.61091 0.00002 0.00000 0.00035 0.00035 1.61126 D127 -2.87310 0.00003 0.00000 0.00063 0.00063 -2.87247 D128 -0.31786 0.00003 0.00000 0.00080 0.00080 -0.31705 D129 -0.76296 -0.00001 0.00000 -0.00006 -0.00006 -0.76303 D130 -1.17332 -0.00001 0.00000 -0.00032 -0.00032 -1.17364 D131 0.62585 -0.00001 0.00000 -0.00003 -0.00003 0.62582 D132 -3.10209 0.00000 0.00000 0.00014 0.00014 -3.10195 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000946 0.001800 YES RMS Displacement 0.000147 0.001200 YES Predicted change in Energy=-3.096186D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,11) 2.6771 -DE/DX = 0.0 ! ! R5 R(1,13) 2.7773 -DE/DX = 0.0 ! ! R6 R(1,14) 2.6774 -DE/DX = 0.0 ! ! R7 R(1,15) 2.7781 -DE/DX = 0.0 ! ! R8 R(3,4) 1.076 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R10 R(3,9) 2.6768 -DE/DX = 0.0 ! ! R11 R(3,11) 2.0206 -DE/DX = 0.0 ! ! R12 R(3,12) 2.4576 -DE/DX = 0.0 ! ! R13 R(3,13) 2.3924 -DE/DX = 0.0 ! ! R14 R(4,11) 2.458 -DE/DX = 0.0 ! ! R15 R(5,9) 2.7765 -DE/DX = 0.0 ! ! R16 R(5,11) 2.392 -DE/DX = 0.0 ! ! R17 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R18 R(6,8) 1.076 -DE/DX = 0.0 ! ! R19 R(6,9) 2.6771 -DE/DX = 0.0 ! ! R20 R(6,14) 2.0203 -DE/DX = 0.0 ! ! R21 R(6,15) 2.3919 -DE/DX = 0.0 ! ! R22 R(6,16) 2.4571 -DE/DX = 0.0 ! ! R23 R(7,9) 2.7774 -DE/DX = 0.0 ! ! R24 R(7,14) 2.3915 -DE/DX = 0.0 ! ! R25 R(8,14) 2.4575 -DE/DX = 0.0 ! ! R26 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R27 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R28 R(9,14) 1.3893 -DE/DX = 0.0 ! ! R29 R(11,12) 1.076 -DE/DX = 0.0 ! ! R30 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R31 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R32 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1628 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1679 -DE/DX = 0.0 ! ! A3 A(2,1,11) 109.3315 -DE/DX = 0.0 ! ! A4 A(2,1,13) 86.736 -DE/DX = 0.0 ! ! A5 A(2,1,14) 109.3667 -DE/DX = 0.0 ! ! A6 A(2,1,15) 86.7756 -DE/DX = 0.0 ! ! A7 A(3,1,6) 120.5126 -DE/DX = 0.0 ! ! A8 A(3,1,14) 96.2044 -DE/DX = 0.0 ! ! A9 A(3,1,15) 106.9271 -DE/DX = 0.0 ! ! A10 A(6,1,11) 96.2158 -DE/DX = 0.0 ! ! A11 A(6,1,13) 106.9139 -DE/DX = 0.0 ! ! A12 A(11,1,14) 53.5594 -DE/DX = 0.0 ! ! A13 A(11,1,15) 59.45 -DE/DX = 0.0 ! ! A14 A(13,1,14) 59.4499 -DE/DX = 0.0 ! ! A15 A(13,1,15) 54.8149 -DE/DX = 0.0 ! ! A16 A(1,3,4) 118.9799 -DE/DX = 0.0 ! ! A17 A(1,3,5) 118.8844 -DE/DX = 0.0 ! ! A18 A(1,3,9) 83.7938 -DE/DX = 0.0 ! ! A19 A(1,3,12) 127.3324 -DE/DX = 0.0 ! ! A20 A(4,3,5) 113.8154 -DE/DX = 0.0 ! ! A21 A(4,3,9) 131.1186 -DE/DX = 0.0 ! ! A22 A(4,3,12) 87.1293 -DE/DX = 0.0 ! ! A23 A(4,3,13) 85.5858 -DE/DX = 0.0 ! ! A24 A(5,3,12) 82.2395 -DE/DX = 0.0 ! ! A25 A(5,3,13) 122.6417 -DE/DX = 0.0 ! ! A26 A(9,3,12) 48.7877 -DE/DX = 0.0 ! ! A27 A(9,3,13) 49.2345 -DE/DX = 0.0 ! ! A28 A(12,3,13) 43.5835 -DE/DX = 0.0 ! ! A29 A(1,6,7) 118.8964 -DE/DX = 0.0 ! ! A30 A(1,6,8) 118.978 -DE/DX = 0.0 ! ! A31 A(1,6,9) 83.7837 -DE/DX = 0.0 ! ! A32 A(1,6,16) 127.3629 -DE/DX = 0.0 ! ! A33 A(7,6,8) 113.8108 -DE/DX = 0.0 ! ! A34 A(7,6,15) 122.6209 -DE/DX = 0.0 ! ! A35 A(7,6,16) 82.1805 -DE/DX = 0.0 ! ! A36 A(8,6,9) 131.0928 -DE/DX = 0.0 ! ! A37 A(8,6,15) 85.5288 -DE/DX = 0.0 ! ! A38 A(8,6,16) 87.1418 -DE/DX = 0.0 ! ! A39 A(9,6,15) 49.2378 -DE/DX = 0.0 ! ! A40 A(9,6,16) 48.7881 -DE/DX = 0.0 ! ! A41 A(15,6,16) 43.5919 -DE/DX = 0.0 ! ! A42 A(3,9,6) 53.566 -DE/DX = 0.0 ! ! A43 A(3,9,7) 59.4646 -DE/DX = 0.0 ! ! A44 A(3,9,10) 109.2814 -DE/DX = 0.0 ! ! A45 A(3,9,14) 96.2283 -DE/DX = 0.0 ! ! A46 A(5,9,6) 59.4641 -DE/DX = 0.0 ! ! A47 A(5,9,7) 54.8341 -DE/DX = 0.0 ! ! A48 A(5,9,10) 86.68 -DE/DX = 0.0 ! ! A49 A(5,9,14) 106.9374 -DE/DX = 0.0 ! ! A50 A(6,9,10) 109.3167 -DE/DX = 0.0 ! ! A51 A(6,9,11) 96.217 -DE/DX = 0.0 ! ! A52 A(7,9,10) 86.7197 -DE/DX = 0.0 ! ! A53 A(7,9,11) 106.9511 -DE/DX = 0.0 ! ! A54 A(10,9,11) 118.1574 -DE/DX = 0.0 ! ! A55 A(10,9,14) 118.1627 -DE/DX = 0.0 ! ! A56 A(11,9,14) 120.513 -DE/DX = 0.0 ! ! A57 A(1,11,4) 48.7811 -DE/DX = 0.0 ! ! A58 A(1,11,5) 49.2349 -DE/DX = 0.0 ! ! A59 A(1,11,9) 83.7834 -DE/DX = 0.0 ! ! A60 A(1,11,12) 131.0887 -DE/DX = 0.0 ! ! A61 A(4,11,5) 43.5816 -DE/DX = 0.0 ! ! A62 A(4,11,9) 127.3117 -DE/DX = 0.0 ! ! A63 A(4,11,12) 87.1096 -DE/DX = 0.0 ! ! A64 A(4,11,13) 82.2702 -DE/DX = 0.0 ! ! A65 A(5,11,12) 85.5561 -DE/DX = 0.0 ! ! A66 A(5,11,13) 122.674 -DE/DX = 0.0 ! ! A67 A(9,11,12) 118.9825 -DE/DX = 0.0 ! ! A68 A(9,11,13) 118.8834 -DE/DX = 0.0 ! ! A69 A(12,11,13) 113.822 -DE/DX = 0.0 ! ! A70 A(1,14,7) 49.2385 -DE/DX = 0.0 ! ! A71 A(1,14,8) 48.7814 -DE/DX = 0.0 ! ! A72 A(1,14,9) 83.7734 -DE/DX = 0.0 ! ! A73 A(1,14,16) 131.0623 -DE/DX = 0.0 ! ! A74 A(7,14,8) 43.5898 -DE/DX = 0.0 ! ! A75 A(7,14,15) 122.6535 -DE/DX = 0.0 ! ! A76 A(7,14,16) 85.4981 -DE/DX = 0.0 ! ! A77 A(8,14,9) 127.3422 -DE/DX = 0.0 ! ! A78 A(8,14,15) 82.2118 -DE/DX = 0.0 ! ! A79 A(8,14,16) 87.1217 -DE/DX = 0.0 ! ! A80 A(9,14,15) 118.8943 -DE/DX = 0.0 ! ! A81 A(9,14,16) 118.9808 -DE/DX = 0.0 ! ! A82 A(15,14,16) 113.8184 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.2302 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.6086 -DE/DX = 0.0 ! ! D3 D(2,1,3,9) -115.8727 -DE/DX = 0.0 ! ! D4 D(2,1,3,12) -92.2824 -DE/DX = 0.0 ! ! D5 D(6,1,3,4) 177.7883 -DE/DX = 0.0 ! ! D6 D(6,1,3,5) -35.8333 -DE/DX = 0.0 ! ! D7 D(6,1,3,9) 43.6854 -DE/DX = 0.0 ! ! D8 D(6,1,3,12) 67.2757 -DE/DX = 0.0 ! ! D9 D(14,1,3,4) 134.1149 -DE/DX = 0.0 ! ! D10 D(14,1,3,5) -79.5068 -DE/DX = 0.0 ! ! D11 D(14,1,3,9) 0.0119 -DE/DX = 0.0 ! ! D12 D(14,1,3,12) 23.6022 -DE/DX = 0.0 ! ! D13 D(15,1,3,4) 113.7531 -DE/DX = 0.0 ! ! D14 D(15,1,3,5) -99.8686 -DE/DX = 0.0 ! ! D15 D(15,1,3,9) -20.3498 -DE/DX = 0.0 ! ! D16 D(15,1,3,12) 3.2405 -DE/DX = 0.0 ! ! D17 D(2,1,6,7) -164.5753 -DE/DX = 0.0 ! ! D18 D(2,1,6,8) -18.1884 -DE/DX = 0.0 ! ! D19 D(2,1,6,9) 115.876 -DE/DX = 0.0 ! ! D20 D(2,1,6,16) 92.3682 -DE/DX = 0.0 ! ! D21 D(3,1,6,7) 35.8675 -DE/DX = 0.0 ! ! D22 D(3,1,6,8) -177.7455 -DE/DX = 0.0 ! ! D23 D(3,1,6,9) -43.6811 -DE/DX = 0.0 ! ! D24 D(3,1,6,16) -67.1889 -DE/DX = 0.0 ! ! D25 D(11,1,6,7) 79.5728 -DE/DX = 0.0 ! ! D26 D(11,1,6,8) -134.0402 -DE/DX = 0.0 ! ! D27 D(11,1,6,9) 0.0241 -DE/DX = 0.0 ! ! D28 D(11,1,6,16) -23.4836 -DE/DX = 0.0 ! ! D29 D(13,1,6,7) 99.9546 -DE/DX = 0.0 ! ! D30 D(13,1,6,8) -113.6585 -DE/DX = 0.0 ! ! D31 D(13,1,6,9) 20.4059 -DE/DX = 0.0 ! ! D32 D(13,1,6,16) -3.1018 -DE/DX = 0.0 ! ! D33 D(2,1,11,4) 82.2102 -DE/DX = 0.0 ! ! D34 D(2,1,11,5) 141.1267 -DE/DX = 0.0 ! ! D35 D(2,1,11,9) -122.8274 -DE/DX = 0.0 ! ! D36 D(2,1,11,12) 113.6883 -DE/DX = 0.0 ! ! D37 D(6,1,11,4) -155.0088 -DE/DX = 0.0 ! ! D38 D(6,1,11,5) -96.0924 -DE/DX = 0.0 ! ! D39 D(6,1,11,9) -0.0465 -DE/DX = 0.0 ! ! D40 D(6,1,11,12) -123.5307 -DE/DX = 0.0 ! ! D41 D(14,1,11,4) -177.5472 -DE/DX = 0.0 ! ! D42 D(14,1,11,5) -118.6308 -DE/DX = 0.0 ! ! D43 D(14,1,11,9) -22.5849 -DE/DX = 0.0 ! ! D44 D(14,1,11,12) -146.0691 -DE/DX = 0.0 ! ! D45 D(15,1,11,4) 156.1725 -DE/DX = 0.0 ! ! D46 D(15,1,11,5) -144.9111 -DE/DX = 0.0 ! ! D47 D(15,1,11,9) -48.8652 -DE/DX = 0.0 ! ! D48 D(15,1,11,12) -172.3495 -DE/DX = 0.0 ! ! D49 D(2,1,14,7) -141.1053 -DE/DX = 0.0 ! ! D50 D(2,1,14,8) -82.1792 -DE/DX = 0.0 ! ! D51 D(2,1,14,9) 122.7592 -DE/DX = 0.0 ! ! D52 D(2,1,14,16) -113.7804 -DE/DX = 0.0 ! ! D53 D(3,1,14,7) 96.1125 -DE/DX = 0.0 ! ! D54 D(3,1,14,8) 155.0385 -DE/DX = 0.0 ! ! D55 D(3,1,14,9) -0.023 -DE/DX = 0.0 ! ! D56 D(3,1,14,16) 123.4373 -DE/DX = 0.0 ! ! D57 D(11,1,14,7) 118.7208 -DE/DX = 0.0 ! ! D58 D(11,1,14,8) 177.6469 -DE/DX = 0.0 ! ! D59 D(11,1,14,9) 22.5854 -DE/DX = 0.0 ! ! D60 D(11,1,14,16) 146.0457 -DE/DX = 0.0 ! ! D61 D(13,1,14,7) 145.0084 -DE/DX = 0.0 ! ! D62 D(13,1,14,8) -156.0656 -DE/DX = 0.0 ! ! D63 D(13,1,14,9) 48.8729 -DE/DX = 0.0 ! ! D64 D(13,1,14,16) 172.3332 -DE/DX = 0.0 ! ! D65 D(1,3,9,6) -22.5712 -DE/DX = 0.0 ! ! D66 D(1,3,9,7) -48.8522 -DE/DX = 0.0 ! ! D67 D(1,3,9,10) -122.7865 -DE/DX = 0.0 ! ! D68 D(1,3,9,14) -0.023 -DE/DX = 0.0 ! ! D69 D(4,3,9,6) -146.0752 -DE/DX = 0.0 ! ! D70 D(4,3,9,7) -172.3562 -DE/DX = 0.0 ! ! D71 D(4,3,9,10) 113.7094 -DE/DX = 0.0 ! ! D72 D(4,3,9,14) -123.5271 -DE/DX = 0.0 ! ! D73 D(12,3,9,6) -177.5474 -DE/DX = 0.0 ! ! D74 D(12,3,9,7) 156.1715 -DE/DX = 0.0 ! ! D75 D(12,3,9,10) 82.2372 -DE/DX = 0.0 ! ! D76 D(12,3,9,14) -154.9993 -DE/DX = 0.0 ! ! D77 D(13,3,9,6) -118.6313 -DE/DX = 0.0 ! ! D78 D(13,3,9,7) -144.9123 -DE/DX = 0.0 ! ! D79 D(13,3,9,10) 141.1533 -DE/DX = 0.0 ! ! D80 D(13,3,9,14) -96.0832 -DE/DX = 0.0 ! ! D81 D(11,3,13,1) 116.2879 -DE/DX = 0.0 ! ! D82 D(3,5,9,11) 51.7281 -DE/DX = 0.0 ! ! D83 D(1,6,9,3) 22.5717 -DE/DX = 0.0 ! ! D84 D(1,6,9,5) 48.8601 -DE/DX = 0.0 ! ! D85 D(1,6,9,10) 122.7181 -DE/DX = 0.0 ! ! D86 D(1,6,9,11) -0.0465 -DE/DX = 0.0 ! ! D87 D(8,6,9,3) 146.0517 -DE/DX = 0.0 ! ! D88 D(8,6,9,5) 172.3402 -DE/DX = 0.0 ! ! D89 D(8,6,9,10) -113.8018 -DE/DX = 0.0 ! ! D90 D(8,6,9,11) 123.4336 -DE/DX = 0.0 ! ! D91 D(15,6,9,3) 118.721 -DE/DX = 0.0 ! ! D92 D(15,6,9,5) 145.0094 -DE/DX = 0.0 ! ! D93 D(15,6,9,10) -141.1326 -DE/DX = 0.0 ! ! D94 D(15,6,9,11) 96.1028 -DE/DX = 0.0 ! ! D95 D(16,6,9,3) 177.6472 -DE/DX = 0.0 ! ! D96 D(16,6,9,5) -156.0643 -DE/DX = 0.0 ! ! D97 D(16,6,9,10) -82.2063 -DE/DX = 0.0 ! ! D98 D(16,6,9,11) 155.0291 -DE/DX = 0.0 ! ! D99 D(14,6,15,1) -116.2074 -DE/DX = 0.0 ! ! D100 D(6,7,9,14) -51.7996 -DE/DX = 0.0 ! ! D101 D(6,9,11,1) 0.0241 -DE/DX = 0.0 ! ! D102 D(6,9,11,4) 23.6181 -DE/DX = 0.0 ! ! D103 D(6,9,11,12) 134.0851 -DE/DX = 0.0 ! ! D104 D(6,9,11,13) -79.5194 -DE/DX = 0.0 ! ! D105 D(7,9,11,1) -20.3389 -DE/DX = 0.0 ! ! D106 D(7,9,11,4) 3.2551 -DE/DX = 0.0 ! ! D107 D(7,9,11,12) 113.7221 -DE/DX = 0.0 ! ! D108 D(7,9,11,13) -99.8824 -DE/DX = 0.0 ! ! D109 D(10,9,11,1) -115.8069 -DE/DX = 0.0 ! ! D110 D(10,9,11,4) -92.2129 -DE/DX = 0.0 ! ! D111 D(10,9,11,12) 18.2541 -DE/DX = 0.0 ! ! D112 D(10,9,11,13) 164.6496 -DE/DX = 0.0 ! ! D113 D(14,9,11,1) 43.7188 -DE/DX = 0.0 ! ! D114 D(14,9,11,4) 67.3128 -DE/DX = 0.0 ! ! D115 D(14,9,11,12) 177.7798 -DE/DX = 0.0 ! ! D116 D(14,9,11,13) -35.8247 -DE/DX = 0.0 ! ! D117 D(3,9,14,1) 0.0119 -DE/DX = 0.0 ! ! D118 D(3,9,14,8) -23.4995 -DE/DX = 0.0 ! ! D119 D(3,9,14,15) 79.5854 -DE/DX = 0.0 ! ! D120 D(3,9,14,16) -134.0099 -DE/DX = 0.0 ! ! D121 D(5,9,14,1) 20.3951 -DE/DX = 0.0 ! ! D122 D(5,9,14,8) -3.1163 -DE/DX = 0.0 ! ! D123 D(5,9,14,15) 99.9685 -DE/DX = 0.0 ! ! D124 D(5,9,14,16) -113.6267 -DE/DX = 0.0 ! ! D125 D(10,9,14,1) 115.81 -DE/DX = 0.0 ! ! D126 D(10,9,14,8) 92.2986 -DE/DX = 0.0 ! ! D127 D(10,9,14,15) -164.6166 -DE/DX = 0.0 ! ! D128 D(10,9,14,16) -18.2118 -DE/DX = 0.0 ! ! D129 D(11,9,14,1) -43.7146 -DE/DX = 0.0 ! ! D130 D(11,9,14,8) -67.226 -DE/DX = 0.0 ! ! D131 D(11,9,14,15) 35.8588 -DE/DX = 0.0 ! ! D132 D(11,9,14,16) -177.7365 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.404206 -0.000244 0.318123 2 1 0 1.765691 0.000012 1.331443 3 6 0 0.984322 1.205991 -0.228598 4 1 0 1.296010 2.125335 0.235581 5 1 0 0.860196 1.277913 -1.293203 6 6 0 0.983623 -1.206569 -0.227853 7 1 0 0.859927 -1.279454 -1.292440 8 1 0 1.294229 -2.125790 0.237334 9 6 0 -1.404120 0.000663 -0.318211 10 1 0 -1.764509 0.001187 -1.331926 11 6 0 -0.983793 1.206595 0.228783 12 1 0 -1.294491 2.126171 -0.235591 13 1 0 -0.860105 1.278343 1.293443 14 6 0 -0.984628 -1.205936 0.227952 15 1 0 -0.861467 -1.278860 1.292590 16 1 0 -1.295404 -2.124960 -0.237498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075866 0.000000 3 C 1.389319 2.121002 0.000000 4 H 2.129930 2.436905 1.076013 0.000000 5 H 2.127441 3.056422 1.074227 1.801454 0.000000 6 C 1.389317 2.121055 2.412560 3.378452 2.706077 7 H 2.127565 3.056501 2.706412 3.757339 2.557367 8 H 2.129922 2.436880 3.378446 4.251125 3.757142 9 C 2.879517 3.573383 2.676846 3.480175 2.776528 10 H 3.572593 4.422200 3.197649 4.041764 2.919008 11 C 2.677121 3.198650 2.020563 2.457973 2.392033 12 H 3.480115 4.042383 2.457594 2.633001 2.545734 13 H 2.777254 2.920682 2.392437 2.546625 3.106473 14 C 2.677378 3.199415 3.146838 4.037168 3.447723 15 H 2.778078 2.922154 3.448976 4.166595 4.023374 16 H 3.480091 4.043191 4.036393 5.000424 4.164213 6 7 8 9 10 6 C 0.000000 7 H 1.074224 0.000000 8 H 1.076030 1.801419 0.000000 9 C 2.677105 2.777360 3.480160 0.000000 10 H 3.198419 2.920491 4.042584 1.075871 0.000000 11 C 3.146840 3.448747 4.036612 1.389298 2.120929 12 H 4.036956 4.166140 5.000429 2.129937 2.436889 13 H 3.447965 4.023385 4.164690 2.127404 3.056409 14 C 2.020340 2.391523 2.457520 1.389298 2.120986 15 H 2.391930 3.105732 2.545167 2.127518 3.056483 16 H 2.457133 2.544255 2.632805 2.129931 2.436870 11 12 13 14 15 11 C 0.000000 12 H 1.076010 0.000000 13 H 1.074219 1.801512 0.000000 14 C 2.412530 3.378435 2.705997 0.000000 15 H 2.706314 3.757271 2.557204 1.074215 0.000000 16 H 3.378428 4.251132 3.757092 1.076026 1.801487 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 1.412874 -0.000174 -0.277326 2 1 0 1.803536 -0.000571 -1.279759 3 6 0 0.976934 -1.206256 0.257024 4 1 0 1.301615 -2.125714 -0.197931 5 1 0 0.822022 -1.278116 1.317591 6 6 0 0.977073 1.206304 0.256237 7 1 0 0.822641 1.279250 1.316797 8 1 0 1.301323 2.125410 -0.199774 9 6 0 -1.412693 -0.000119 0.277459 10 1 0 -1.802272 -0.000502 1.280319 11 6 0 -0.977119 -1.206203 -0.257129 12 1 0 -1.301438 -2.125666 0.198066 13 1 0 -0.822692 -1.278014 -1.317763 14 6 0 -0.977161 1.206327 -0.256345 15 1 0 -0.823213 1.279190 -1.316972 16 1 0 -1.300968 2.125465 0.199907 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5902870 4.0333318 2.4712802 ********************************************************************** 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 -- -11.17065 -11.17002 -11.16994 -11.16973 -11.15038 Alpha occ. eigenvalues -- -11.15037 -1.10053 -1.03227 -0.95525 -0.87208 Alpha occ. eigenvalues -- -0.76461 -0.74767 -0.65464 -0.63082 -0.60688 Alpha occ. eigenvalues -- -0.57227 -0.52885 -0.50785 -0.50744 -0.50297 Alpha occ. eigenvalues -- -0.47911 -0.33715 -0.28114 Alpha virt. eigenvalues -- 0.14405 0.20675 0.28004 0.28796 0.30966 Alpha virt. eigenvalues -- 0.32787 0.33101 0.34105 0.37748 0.38024 Alpha virt. eigenvalues -- 0.38456 0.38818 0.41874 0.53004 0.53984 Alpha virt. eigenvalues -- 0.57299 0.57361 0.87985 0.88833 0.89381 Alpha virt. eigenvalues -- 0.93596 0.97946 0.98265 1.06946 1.07131 Alpha virt. eigenvalues -- 1.07498 1.09168 1.12101 1.14712 1.20021 Alpha virt. eigenvalues -- 1.26129 1.28951 1.29563 1.31541 1.33168 Alpha virt. eigenvalues -- 1.34295 1.38366 1.40642 1.41951 1.43376 Alpha virt. eigenvalues -- 1.45944 1.48822 1.61252 1.62715 1.67699 Alpha virt. eigenvalues -- 1.77683 1.95845 2.00073 2.28258 2.30754 Alpha virt. eigenvalues -- 2.75347 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303320 0.407700 0.438443 -0.044511 -0.049691 0.438433 2 H 0.407700 0.468949 -0.042459 -0.002385 0.002277 -0.042449 3 C 0.438443 -0.042459 5.373134 0.387649 0.397033 -0.112761 4 H -0.044511 -0.002385 0.387649 0.471785 -0.024084 0.003387 5 H -0.049691 0.002277 0.397033 -0.024084 0.474438 0.000549 6 C 0.438433 -0.042449 -0.112761 0.003387 0.000549 5.373218 7 H -0.049662 0.002276 0.000547 -0.000042 0.001852 0.397036 8 H -0.044519 -0.002386 0.003388 -0.000062 -0.000042 0.387646 9 C -0.052631 0.000011 -0.055804 0.001080 -0.006382 -0.055781 10 H 0.000012 0.000004 0.000217 -0.000016 0.000403 0.000222 11 C -0.055751 0.000216 0.093356 -0.010521 -0.021019 -0.018445 12 H 0.001079 -0.000016 -0.010545 -0.000289 -0.000564 0.000187 13 H -0.006361 0.000401 -0.020978 -0.000562 0.000961 0.000462 14 C -0.055729 0.000222 -0.018446 0.000187 0.000461 0.093327 15 H -0.006354 0.000399 0.000461 -0.000011 -0.000005 -0.021003 16 H 0.001082 -0.000016 0.000187 0.000000 -0.000011 -0.010560 7 8 9 10 11 12 1 C -0.049662 -0.044519 -0.052631 0.000012 -0.055751 0.001079 2 H 0.002276 -0.002386 0.000011 0.000004 0.000216 -0.000016 3 C 0.000547 0.003388 -0.055804 0.000217 0.093356 -0.010545 4 H -0.000042 -0.000062 0.001080 -0.000016 -0.010521 -0.000289 5 H 0.001852 -0.000042 -0.006382 0.000403 -0.021019 -0.000564 6 C 0.397036 0.387646 -0.055781 0.000222 -0.018445 0.000187 7 H 0.474411 -0.024091 -0.006374 0.000402 0.000460 -0.000011 8 H -0.024091 0.471838 0.001082 -0.000017 0.000187 0.000000 9 C -0.006374 0.001082 5.303412 0.407698 0.438450 -0.044513 10 H 0.000402 -0.000017 0.407698 0.469003 -0.042475 -0.002385 11 C 0.000460 0.000187 0.438450 -0.042475 5.373133 0.387650 12 H -0.000011 0.000000 -0.044513 -0.002385 0.387650 0.471768 13 H -0.000005 -0.000011 -0.049689 0.002278 0.397019 -0.024072 14 C -0.021044 -0.010536 0.438439 -0.042464 -0.112779 0.003388 15 H 0.000962 -0.000567 -0.049661 0.002277 0.000543 -0.000042 16 H -0.000569 -0.000290 -0.044520 -0.002386 0.003389 -0.000062 13 14 15 16 1 C -0.006361 -0.055729 -0.006354 0.001082 2 H 0.000401 0.000222 0.000399 -0.000016 3 C -0.020978 -0.018446 0.000461 0.000187 4 H -0.000562 0.000187 -0.000011 0.000000 5 H 0.000961 0.000461 -0.000005 -0.000011 6 C 0.000462 0.093327 -0.021003 -0.010560 7 H -0.000005 -0.021044 0.000962 -0.000569 8 H -0.000011 -0.010536 -0.000567 -0.000290 9 C -0.049689 0.438439 -0.049661 -0.044520 10 H 0.002278 -0.042464 0.002277 -0.002386 11 C 0.397019 -0.112779 0.000543 0.003389 12 H -0.024072 0.003388 -0.000042 -0.000062 13 H 0.474383 0.000546 0.001853 -0.000042 14 C 0.000546 5.373219 0.397022 0.387647 15 H 0.001853 0.397022 0.474355 -0.024078 16 H -0.000042 0.387647 -0.024078 0.471819 Mulliken atomic charges: 1 1 C -0.224859 2 H 0.207257 3 C -0.433422 4 H 0.218396 5 H 0.223823 6 C -0.433468 7 H 0.223851 8 H 0.218379 9 C -0.224817 10 H 0.207226 11 C -0.433413 12 H 0.218427 13 H 0.223819 14 C -0.433460 15 H 0.223848 16 H 0.218411 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017602 3 C 0.008797 6 C 0.008763 9 C -0.017591 11 C 0.008833 14 C 0.008799 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.9368 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= -0.0003 Z= 0.0000 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3837 YY= -35.6426 ZZ= -36.8757 XY= 0.0002 XZ= -2.0250 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4163 YY= 3.3248 ZZ= 2.0916 XY= 0.0002 XZ= -2.0250 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0115 YYY= -0.0027 ZZZ= 0.0002 XYY= 0.0003 XXY= -0.0075 XXZ= -0.0074 XZZ= -0.0029 YZZ= 0.0032 YYZ= 0.0015 XYZ= -0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7661 YYYY= -308.3000 ZZZZ= -86.4843 XXXY= 0.0013 XXXZ= -13.2052 YYYX= 0.0004 YYYZ= 0.0005 ZZZX= -2.6582 ZZZY= 0.0001 XXYY= -111.4788 XXZZ= -73.4892 YYZZ= -68.8229 XXYZ= 0.0001 YYXZ= -4.0301 ZZXY= 0.0001 N-N= 2.317510475033D+02 E-N=-1.001841846322D+03 KE= 2.312263433978D+02 1|1|UNPC-CHWS-263|FTS|RHF|3-21G|C6H10|EW109|16-Mar-2012|0||# opt=(ts,m odredundant) freq hf/3-21g geom=connectivity||chair ts opt redundant|| 0,1|C,1.4042060107,-0.0002436134,0.3181232552|H,1.7656912643,0.0000124 069,1.3314427104|C,0.9843221686,1.2059906393,-0.2285984316|H,1.2960097 72,2.1253345469,0.2355807657|H,0.8601962003,1.2779129461,-1.2932032472 |C,0.9836232723,-1.2065689565,-0.2278532121|H,0.8599272936,-1.27945387 49,-1.2924396054|H,1.2942285189,-2.1257895085,0.2373342784|C,-1.404120 068,0.0006625014,-0.3182114989|H,-1.7645092703,0.0011866013,-1.3319262 589|C,-0.9837928698,1.2065945447,0.2287830058|H,-1.2944905409,2.126170 9542,-0.2355910591|H,-0.8601053954,1.2783433293,1.2934427107|C,-0.9846 281189,-1.2059356438,0.227952453|H,-0.8614667022,-1.2788604412,1.29258 9564|H,-1.2954040852,-2.1249603819,-0.2374982401||Version=IA32W-G09Rev B.01|State=1-A|HF=-231.6193216|RMSD=3.896e-009|RMSF=7.325e-005|Dipole= 0.0001022,0.000118,0.0000116|Quadrupole=-4.1093597,2.4718773,1.6374824 ,0.0020597,1.3415073,-0.0003863|PG=C01 [X(C6H10)]||@ Statistics are no substitute for judgment. -- Henry Clay Job cpu time: 0 days 0 hours 0 minutes 44.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 16 16:24:51 2012. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,29=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=4,30=1/3; 99//99; ---------------------- chair ts opt redundant ---------------------- Redundant internal coordinates taken from checkpoint file: \\icfs18.cc.ic.ac.uk\ew109\Desktop\Computational Chemistry\Module 3\Cope TS\hf\ew109_chairTS_optredundant2.chk Charge = 0 Multiplicity = 1 C,0,1.4042060107,-0.0002436134,0.3181232552 H,0,1.7656912643,0.0000124069,1.3314427104 C,0,0.9843221686,1.2059906393,-0.2285984316 H,0,1.296009772,2.1253345469,0.2355807657 H,0,0.8601962003,1.2779129461,-1.2932032472 C,0,0.9836232723,-1.2065689565,-0.2278532121 H,0,0.8599272936,-1.2794538749,-1.2924396054 H,0,1.2942285189,-2.1257895085,0.2373342784 C,0,-1.404120068,0.0006625014,-0.3182114989 H,0,-1.7645092703,0.0011866013,-1.3319262589 C,0,-0.9837928698,1.2065945447,0.2287830058 H,0,-1.2944905409,2.1261709542,-0.2355910591 H,0,-0.8601053954,1.2783433293,1.2934427107 C,0,-0.9846281189,-1.2059356438,0.227952453 H,0,-0.8614667022,-1.2788604412,1.292589564 H,0,-1.2954040852,-2.1249603819,-0.2374982401 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3893 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.6771 calculate D2E/DX2 analytically ! ! R5 R(1,13) 2.7773 calculate D2E/DX2 analytically ! ! R6 R(1,14) 2.6774 calculate D2E/DX2 analytically ! ! R7 R(1,15) 2.7781 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.076 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(3,9) 2.6768 calculate D2E/DX2 analytically ! ! R11 R(3,11) 2.0206 calculate D2E/DX2 analytically ! ! R12 R(3,12) 2.4576 calculate D2E/DX2 analytically ! ! R13 R(3,13) 2.3924 calculate D2E/DX2 analytically ! ! R14 R(4,11) 2.458 calculate D2E/DX2 analytically ! ! R15 R(5,9) 2.7765 calculate D2E/DX2 analytically ! ! R16 R(5,11) 2.392 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.0742 calculate D2E/DX2 analytically ! ! R18 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R19 R(6,9) 2.6771 calculate D2E/DX2 analytically ! ! R20 R(6,14) 2.0203 calculate D2E/DX2 analytically ! ! R21 R(6,15) 2.3919 calculate D2E/DX2 analytically ! ! R22 R(6,16) 2.4571 calculate D2E/DX2 analytically ! ! R23 R(7,9) 2.7774 calculate D2E/DX2 analytically ! ! R24 R(7,14) 2.3915 calculate D2E/DX2 analytically ! ! R25 R(8,14) 2.4575 calculate D2E/DX2 analytically ! ! R26 R(9,10) 1.0759 calculate D2E/DX2 analytically ! ! R27 R(9,11) 1.3893 calculate D2E/DX2 analytically ! ! R28 R(9,14) 1.3893 calculate D2E/DX2 analytically ! ! R29 R(11,12) 1.076 calculate D2E/DX2 analytically ! ! R30 R(11,13) 1.0742 calculate D2E/DX2 analytically ! ! R31 R(14,15) 1.0742 calculate D2E/DX2 analytically ! ! R32 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1628 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1679 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 109.3315 calculate D2E/DX2 analytically ! ! A4 A(2,1,13) 86.736 calculate D2E/DX2 analytically ! ! A5 A(2,1,14) 109.3667 calculate D2E/DX2 analytically ! ! A6 A(2,1,15) 86.7756 calculate D2E/DX2 analytically ! ! A7 A(3,1,6) 120.5126 calculate D2E/DX2 analytically ! ! A8 A(3,1,14) 96.2044 calculate D2E/DX2 analytically ! ! A9 A(3,1,15) 106.9271 calculate D2E/DX2 analytically ! ! A10 A(6,1,11) 96.2158 calculate D2E/DX2 analytically ! ! A11 A(6,1,13) 106.9139 calculate D2E/DX2 analytically ! ! A12 A(11,1,14) 53.5594 calculate D2E/DX2 analytically ! ! A13 A(11,1,15) 59.45 calculate D2E/DX2 analytically ! ! A14 A(13,1,14) 59.4499 calculate D2E/DX2 analytically ! ! A15 A(13,1,15) 54.8149 calculate D2E/DX2 analytically ! ! A16 A(1,3,4) 118.9799 calculate D2E/DX2 analytically ! ! A17 A(1,3,5) 118.8844 calculate D2E/DX2 analytically ! ! A18 A(1,3,9) 83.7938 calculate D2E/DX2 analytically ! ! A19 A(1,3,12) 127.3324 calculate D2E/DX2 analytically ! ! A20 A(4,3,5) 113.8154 calculate D2E/DX2 analytically ! ! A21 A(4,3,9) 131.1186 calculate D2E/DX2 analytically ! ! A22 A(4,3,12) 87.1293 calculate D2E/DX2 analytically ! ! A23 A(4,3,13) 85.5858 calculate D2E/DX2 analytically ! ! A24 A(5,3,12) 82.2395 calculate D2E/DX2 analytically ! ! A25 A(5,3,13) 122.6417 calculate D2E/DX2 analytically ! ! A26 A(9,3,12) 48.7877 calculate D2E/DX2 analytically ! ! A27 A(9,3,13) 49.2345 calculate D2E/DX2 analytically ! ! A28 A(12,3,13) 43.5835 calculate D2E/DX2 analytically ! ! A29 A(1,6,7) 118.8964 calculate D2E/DX2 analytically ! ! A30 A(1,6,8) 118.978 calculate D2E/DX2 analytically ! ! A31 A(1,6,9) 83.7837 calculate D2E/DX2 analytically ! ! A32 A(1,6,16) 127.3629 calculate D2E/DX2 analytically ! ! A33 A(7,6,8) 113.8108 calculate D2E/DX2 analytically ! ! A34 A(7,6,15) 122.6209 calculate D2E/DX2 analytically ! ! A35 A(7,6,16) 82.1805 calculate D2E/DX2 analytically ! ! A36 A(8,6,9) 131.0928 calculate D2E/DX2 analytically ! ! A37 A(8,6,15) 85.5288 calculate D2E/DX2 analytically ! ! A38 A(8,6,16) 87.1418 calculate D2E/DX2 analytically ! ! A39 A(9,6,15) 49.2378 calculate D2E/DX2 analytically ! ! A40 A(9,6,16) 48.7881 calculate D2E/DX2 analytically ! ! A41 A(15,6,16) 43.5919 calculate D2E/DX2 analytically ! ! A42 A(3,9,6) 53.566 calculate D2E/DX2 analytically ! ! A43 A(3,9,7) 59.4646 calculate D2E/DX2 analytically ! ! A44 A(3,9,10) 109.2814 calculate D2E/DX2 analytically ! ! A45 A(3,9,14) 96.2283 calculate D2E/DX2 analytically ! ! A46 A(5,9,6) 59.4641 calculate D2E/DX2 analytically ! ! A47 A(5,9,7) 54.8341 calculate D2E/DX2 analytically ! ! A48 A(5,9,10) 86.68 calculate D2E/DX2 analytically ! ! A49 A(5,9,14) 106.9374 calculate D2E/DX2 analytically ! ! A50 A(6,9,10) 109.3167 calculate D2E/DX2 analytically ! ! A51 A(6,9,11) 96.217 calculate D2E/DX2 analytically ! ! A52 A(7,9,10) 86.7197 calculate D2E/DX2 analytically ! ! A53 A(7,9,11) 106.9511 calculate D2E/DX2 analytically ! ! A54 A(10,9,11) 118.1574 calculate D2E/DX2 analytically ! ! A55 A(10,9,14) 118.1627 calculate D2E/DX2 analytically ! ! A56 A(11,9,14) 120.513 calculate D2E/DX2 analytically ! ! A57 A(1,11,4) 48.7811 calculate D2E/DX2 analytically ! ! A58 A(1,11,5) 49.2349 calculate D2E/DX2 analytically ! ! A59 A(1,11,9) 83.7834 calculate D2E/DX2 analytically ! ! A60 A(1,11,12) 131.0887 calculate D2E/DX2 analytically ! ! A61 A(4,11,5) 43.5816 calculate D2E/DX2 analytically ! ! A62 A(4,11,9) 127.3117 calculate D2E/DX2 analytically ! ! A63 A(4,11,12) 87.1096 calculate D2E/DX2 analytically ! ! A64 A(4,11,13) 82.2702 calculate D2E/DX2 analytically ! ! A65 A(5,11,12) 85.5561 calculate D2E/DX2 analytically ! ! A66 A(5,11,13) 122.674 calculate D2E/DX2 analytically ! ! A67 A(9,11,12) 118.9825 calculate D2E/DX2 analytically ! ! A68 A(9,11,13) 118.8834 calculate D2E/DX2 analytically ! ! A69 A(12,11,13) 113.822 calculate D2E/DX2 analytically ! ! A70 A(1,14,7) 49.2385 calculate D2E/DX2 analytically ! ! A71 A(1,14,8) 48.7814 calculate D2E/DX2 analytically ! ! A72 A(1,14,9) 83.7734 calculate D2E/DX2 analytically ! ! A73 A(1,14,16) 131.0623 calculate D2E/DX2 analytically ! ! A74 A(7,14,8) 43.5898 calculate D2E/DX2 analytically ! ! A75 A(7,14,15) 122.6535 calculate D2E/DX2 analytically ! ! A76 A(7,14,16) 85.4981 calculate D2E/DX2 analytically ! ! A77 A(8,14,9) 127.3422 calculate D2E/DX2 analytically ! ! A78 A(8,14,15) 82.2118 calculate D2E/DX2 analytically ! ! A79 A(8,14,16) 87.1217 calculate D2E/DX2 analytically ! ! A80 A(9,14,15) 118.8943 calculate D2E/DX2 analytically ! ! A81 A(9,14,16) 118.9808 calculate D2E/DX2 analytically ! ! A82 A(15,14,16) 113.8184 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 18.2302 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 164.6086 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,9) -115.8727 calculate D2E/DX2 analytically ! ! D4 D(2,1,3,12) -92.2824 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,4) 177.7883 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,5) -35.8333 calculate D2E/DX2 analytically ! ! D7 D(6,1,3,9) 43.6854 calculate D2E/DX2 analytically ! ! D8 D(6,1,3,12) 67.2757 calculate D2E/DX2 analytically ! ! D9 D(14,1,3,4) 134.1149 calculate D2E/DX2 analytically ! ! D10 D(14,1,3,5) -79.5068 calculate D2E/DX2 analytically ! ! D11 D(14,1,3,9) 0.0119 calculate D2E/DX2 analytically ! ! D12 D(14,1,3,12) 23.6022 calculate D2E/DX2 analytically ! ! D13 D(15,1,3,4) 113.7531 calculate D2E/DX2 analytically ! ! D14 D(15,1,3,5) -99.8686 calculate D2E/DX2 analytically ! ! D15 D(15,1,3,9) -20.3498 calculate D2E/DX2 analytically ! ! D16 D(15,1,3,12) 3.2405 calculate D2E/DX2 analytically ! ! D17 D(2,1,6,7) -164.5753 calculate D2E/DX2 analytically ! ! D18 D(2,1,6,8) -18.1884 calculate D2E/DX2 analytically ! ! D19 D(2,1,6,9) 115.876 calculate D2E/DX2 analytically ! ! D20 D(2,1,6,16) 92.3682 calculate D2E/DX2 analytically ! ! D21 D(3,1,6,7) 35.8675 calculate D2E/DX2 analytically ! ! D22 D(3,1,6,8) -177.7455 calculate D2E/DX2 analytically ! ! D23 D(3,1,6,9) -43.6811 calculate D2E/DX2 analytically ! ! D24 D(3,1,6,16) -67.1889 calculate D2E/DX2 analytically ! ! D25 D(11,1,6,7) 79.5728 calculate D2E/DX2 analytically ! ! D26 D(11,1,6,8) -134.0402 calculate D2E/DX2 analytically ! ! D27 D(11,1,6,9) 0.0241 calculate D2E/DX2 analytically ! ! D28 D(11,1,6,16) -23.4836 calculate D2E/DX2 analytically ! ! D29 D(13,1,6,7) 99.9546 calculate D2E/DX2 analytically ! ! D30 D(13,1,6,8) -113.6585 calculate D2E/DX2 analytically ! ! D31 D(13,1,6,9) 20.4059 calculate D2E/DX2 analytically ! ! D32 D(13,1,6,16) -3.1018 calculate D2E/DX2 analytically ! ! D33 D(2,1,11,4) 82.2102 calculate D2E/DX2 analytically ! ! D34 D(2,1,11,5) 141.1267 calculate D2E/DX2 analytically ! ! D35 D(2,1,11,9) -122.8274 calculate D2E/DX2 analytically ! ! D36 D(2,1,11,12) 113.6883 calculate D2E/DX2 analytically ! ! D37 D(6,1,11,4) -155.0088 calculate D2E/DX2 analytically ! ! D38 D(6,1,11,5) -96.0924 calculate D2E/DX2 analytically ! ! D39 D(6,1,11,9) -0.0465 calculate D2E/DX2 analytically ! ! D40 D(6,1,11,12) -123.5307 calculate D2E/DX2 analytically ! ! D41 D(14,1,11,4) -177.5472 calculate D2E/DX2 analytically ! ! D42 D(14,1,11,5) -118.6308 calculate D2E/DX2 analytically ! ! D43 D(14,1,11,9) -22.5849 calculate D2E/DX2 analytically ! ! D44 D(14,1,11,12) -146.0691 calculate D2E/DX2 analytically ! ! D45 D(15,1,11,4) 156.1725 calculate D2E/DX2 analytically ! ! D46 D(15,1,11,5) -144.9111 calculate D2E/DX2 analytically ! ! D47 D(15,1,11,9) -48.8652 calculate D2E/DX2 analytically ! ! D48 D(15,1,11,12) -172.3495 calculate D2E/DX2 analytically ! ! D49 D(2,1,14,7) -141.1053 calculate D2E/DX2 analytically ! ! D50 D(2,1,14,8) -82.1792 calculate D2E/DX2 analytically ! ! D51 D(2,1,14,9) 122.7592 calculate D2E/DX2 analytically ! ! D52 D(2,1,14,16) -113.7804 calculate D2E/DX2 analytically ! ! D53 D(3,1,14,7) 96.1125 calculate D2E/DX2 analytically ! ! D54 D(3,1,14,8) 155.0385 calculate D2E/DX2 analytically ! ! D55 D(3,1,14,9) -0.023 calculate D2E/DX2 analytically ! ! D56 D(3,1,14,16) 123.4373 calculate D2E/DX2 analytically ! ! D57 D(11,1,14,7) 118.7208 calculate D2E/DX2 analytically ! ! D58 D(11,1,14,8) 177.6469 calculate D2E/DX2 analytically ! ! D59 D(11,1,14,9) 22.5854 calculate D2E/DX2 analytically ! ! D60 D(11,1,14,16) 146.0457 calculate D2E/DX2 analytically ! ! D61 D(13,1,14,7) 145.0084 calculate D2E/DX2 analytically ! ! D62 D(13,1,14,8) -156.0656 calculate D2E/DX2 analytically ! ! D63 D(13,1,14,9) 48.8729 calculate D2E/DX2 analytically ! ! D64 D(13,1,14,16) 172.3332 calculate D2E/DX2 analytically ! ! D65 D(1,3,9,6) -22.5712 calculate D2E/DX2 analytically ! ! D66 D(1,3,9,7) -48.8522 calculate D2E/DX2 analytically ! ! D67 D(1,3,9,10) -122.7865 calculate D2E/DX2 analytically ! ! D68 D(1,3,9,14) -0.023 calculate D2E/DX2 analytically ! ! D69 D(4,3,9,6) -146.0752 calculate D2E/DX2 analytically ! ! D70 D(4,3,9,7) -172.3562 calculate D2E/DX2 analytically ! ! D71 D(4,3,9,10) 113.7094 calculate D2E/DX2 analytically ! ! D72 D(4,3,9,14) -123.5271 calculate D2E/DX2 analytically ! ! D73 D(12,3,9,6) -177.5474 calculate D2E/DX2 analytically ! ! D74 D(12,3,9,7) 156.1715 calculate D2E/DX2 analytically ! ! D75 D(12,3,9,10) 82.2372 calculate D2E/DX2 analytically ! ! D76 D(12,3,9,14) -154.9993 calculate D2E/DX2 analytically ! ! D77 D(13,3,9,6) -118.6313 calculate D2E/DX2 analytically ! ! D78 D(13,3,9,7) -144.9123 calculate D2E/DX2 analytically ! ! D79 D(13,3,9,10) 141.1533 calculate D2E/DX2 analytically ! ! D80 D(13,3,9,14) -96.0832 calculate D2E/DX2 analytically ! ! D81 D(11,3,13,1) 116.2879 calculate D2E/DX2 analytically ! ! D82 D(3,5,9,11) 51.7281 calculate D2E/DX2 analytically ! ! D83 D(1,6,9,3) 22.5717 calculate D2E/DX2 analytically ! ! D84 D(1,6,9,5) 48.8601 calculate D2E/DX2 analytically ! ! D85 D(1,6,9,10) 122.7181 calculate D2E/DX2 analytically ! ! D86 D(1,6,9,11) -0.0465 calculate D2E/DX2 analytically ! ! D87 D(8,6,9,3) 146.0517 calculate D2E/DX2 analytically ! ! D88 D(8,6,9,5) 172.3402 calculate D2E/DX2 analytically ! ! D89 D(8,6,9,10) -113.8018 calculate D2E/DX2 analytically ! ! D90 D(8,6,9,11) 123.4336 calculate D2E/DX2 analytically ! ! D91 D(15,6,9,3) 118.721 calculate D2E/DX2 analytically ! ! D92 D(15,6,9,5) 145.0094 calculate D2E/DX2 analytically ! ! D93 D(15,6,9,10) -141.1326 calculate D2E/DX2 analytically ! ! D94 D(15,6,9,11) 96.1028 calculate D2E/DX2 analytically ! ! D95 D(16,6,9,3) 177.6472 calculate D2E/DX2 analytically ! ! D96 D(16,6,9,5) -156.0643 calculate D2E/DX2 analytically ! ! D97 D(16,6,9,10) -82.2063 calculate D2E/DX2 analytically ! ! D98 D(16,6,9,11) 155.0291 calculate D2E/DX2 analytically ! ! D99 D(14,6,15,1) -116.2074 calculate D2E/DX2 analytically ! ! D100 D(6,7,9,14) -51.7996 calculate D2E/DX2 analytically ! ! D101 D(6,9,11,1) 0.0241 calculate D2E/DX2 analytically ! ! D102 D(6,9,11,4) 23.6181 calculate D2E/DX2 analytically ! ! D103 D(6,9,11,12) 134.0851 calculate D2E/DX2 analytically ! ! D104 D(6,9,11,13) -79.5194 calculate D2E/DX2 analytically ! ! D105 D(7,9,11,1) -20.3389 calculate D2E/DX2 analytically ! ! D106 D(7,9,11,4) 3.2551 calculate D2E/DX2 analytically ! ! D107 D(7,9,11,12) 113.7221 calculate D2E/DX2 analytically ! ! D108 D(7,9,11,13) -99.8824 calculate D2E/DX2 analytically ! ! D109 D(10,9,11,1) -115.8069 calculate D2E/DX2 analytically ! ! D110 D(10,9,11,4) -92.2129 calculate D2E/DX2 analytically ! ! D111 D(10,9,11,12) 18.2541 calculate D2E/DX2 analytically ! ! D112 D(10,9,11,13) 164.6496 calculate D2E/DX2 analytically ! ! D113 D(14,9,11,1) 43.7188 calculate D2E/DX2 analytically ! ! D114 D(14,9,11,4) 67.3128 calculate D2E/DX2 analytically ! ! D115 D(14,9,11,12) 177.7798 calculate D2E/DX2 analytically ! ! D116 D(14,9,11,13) -35.8247 calculate D2E/DX2 analytically ! ! D117 D(3,9,14,1) 0.0119 calculate D2E/DX2 analytically ! ! D118 D(3,9,14,8) -23.4995 calculate D2E/DX2 analytically ! ! D119 D(3,9,14,15) 79.5854 calculate D2E/DX2 analytically ! ! D120 D(3,9,14,16) -134.0099 calculate D2E/DX2 analytically ! ! D121 D(5,9,14,1) 20.3951 calculate D2E/DX2 analytically ! ! D122 D(5,9,14,8) -3.1163 calculate D2E/DX2 analytically ! ! D123 D(5,9,14,15) 99.9685 calculate D2E/DX2 analytically ! ! D124 D(5,9,14,16) -113.6267 calculate D2E/DX2 analytically ! ! D125 D(10,9,14,1) 115.81 calculate D2E/DX2 analytically ! ! D126 D(10,9,14,8) 92.2986 calculate D2E/DX2 analytically ! ! D127 D(10,9,14,15) -164.6166 calculate D2E/DX2 analytically ! ! D128 D(10,9,14,16) -18.2118 calculate D2E/DX2 analytically ! ! D129 D(11,9,14,1) -43.7146 calculate D2E/DX2 analytically ! ! D130 D(11,9,14,8) -67.226 calculate D2E/DX2 analytically ! ! D131 D(11,9,14,15) 35.8588 calculate D2E/DX2 analytically ! ! D132 D(11,9,14,16) -177.7365 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.404206 -0.000244 0.318123 2 1 0 1.765691 0.000012 1.331443 3 6 0 0.984322 1.205991 -0.228598 4 1 0 1.296010 2.125335 0.235581 5 1 0 0.860196 1.277913 -1.293203 6 6 0 0.983623 -1.206569 -0.227853 7 1 0 0.859927 -1.279454 -1.292440 8 1 0 1.294229 -2.125790 0.237334 9 6 0 -1.404120 0.000663 -0.318211 10 1 0 -1.764509 0.001187 -1.331926 11 6 0 -0.983793 1.206595 0.228783 12 1 0 -1.294491 2.126171 -0.235591 13 1 0 -0.860105 1.278343 1.293443 14 6 0 -0.984628 -1.205936 0.227952 15 1 0 -0.861467 -1.278860 1.292590 16 1 0 -1.295404 -2.124960 -0.237498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075866 0.000000 3 C 1.389319 2.121002 0.000000 4 H 2.129930 2.436905 1.076013 0.000000 5 H 2.127441 3.056422 1.074227 1.801454 0.000000 6 C 1.389317 2.121055 2.412560 3.378452 2.706077 7 H 2.127565 3.056501 2.706412 3.757339 2.557367 8 H 2.129922 2.436880 3.378446 4.251125 3.757142 9 C 2.879517 3.573383 2.676846 3.480175 2.776528 10 H 3.572593 4.422200 3.197649 4.041764 2.919008 11 C 2.677121 3.198650 2.020563 2.457973 2.392033 12 H 3.480115 4.042383 2.457594 2.633001 2.545734 13 H 2.777254 2.920682 2.392437 2.546625 3.106473 14 C 2.677378 3.199415 3.146838 4.037168 3.447723 15 H 2.778078 2.922154 3.448976 4.166595 4.023374 16 H 3.480091 4.043191 4.036393 5.000424 4.164213 6 7 8 9 10 6 C 0.000000 7 H 1.074224 0.000000 8 H 1.076030 1.801419 0.000000 9 C 2.677105 2.777360 3.480160 0.000000 10 H 3.198419 2.920491 4.042584 1.075871 0.000000 11 C 3.146840 3.448747 4.036612 1.389298 2.120929 12 H 4.036956 4.166140 5.000429 2.129937 2.436889 13 H 3.447965 4.023385 4.164690 2.127404 3.056409 14 C 2.020340 2.391523 2.457520 1.389298 2.120986 15 H 2.391930 3.105732 2.545167 2.127518 3.056483 16 H 2.457133 2.544255 2.632805 2.129931 2.436870 11 12 13 14 15 11 C 0.000000 12 H 1.076010 0.000000 13 H 1.074219 1.801512 0.000000 14 C 2.412530 3.378435 2.705997 0.000000 15 H 2.706314 3.757271 2.557204 1.074215 0.000000 16 H 3.378428 4.251132 3.757092 1.076026 1.801487 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 1.412874 -0.000174 -0.277326 2 1 0 1.803536 -0.000571 -1.279759 3 6 0 0.976934 -1.206256 0.257024 4 1 0 1.301615 -2.125714 -0.197931 5 1 0 0.822022 -1.278116 1.317591 6 6 0 0.977073 1.206304 0.256237 7 1 0 0.822641 1.279250 1.316797 8 1 0 1.301323 2.125410 -0.199774 9 6 0 -1.412693 -0.000119 0.277459 10 1 0 -1.802272 -0.000502 1.280319 11 6 0 -0.977119 -1.206203 -0.257129 12 1 0 -1.301438 -2.125666 0.198066 13 1 0 -0.822692 -1.278014 -1.317763 14 6 0 -0.977161 1.206327 -0.256345 15 1 0 -0.823213 1.279190 -1.316972 16 1 0 -1.300968 2.125465 0.199907 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5902870 4.0333318 2.4712802 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7510475033 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: \\icfs18.cc.ic.ac.uk\ew109\Desktop\Computational Chemistry\Module 3\Cope TS\hf\ew109_chairTS_optredundant2.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.619321555 A.U. after 1 cycles Convg = 0.5953D-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=4652204. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.37D+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= 1.73D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 6.49D-03 2.55D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 7.10D-05 3.26D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 2.00D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.66D-08 6.64D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.31D-10 5.50D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 1.01D-11 7.84D-07. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 4.39D-13 1.61D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 2.84D-14 3.73D-08. Inverted reduced A of dimension 31 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.98D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.91D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.87D-07 1.35D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 9.37D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.60D-12 4.86D-07. 32 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.96D-14 2.74D-08. Inverted reduced A of dimension 302 with in-core refinement. Isotropic polarizability for W= 0.000000 61.63 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 -- -11.17065 -11.17002 -11.16994 -11.16973 -11.15038 Alpha occ. eigenvalues -- -11.15037 -1.10053 -1.03227 -0.95525 -0.87208 Alpha occ. eigenvalues -- -0.76461 -0.74767 -0.65464 -0.63082 -0.60688 Alpha occ. eigenvalues -- -0.57227 -0.52885 -0.50785 -0.50744 -0.50297 Alpha occ. eigenvalues -- -0.47911 -0.33715 -0.28114 Alpha virt. eigenvalues -- 0.14405 0.20675 0.28004 0.28796 0.30966 Alpha virt. eigenvalues -- 0.32787 0.33101 0.34105 0.37748 0.38024 Alpha virt. eigenvalues -- 0.38456 0.38818 0.41874 0.53004 0.53984 Alpha virt. eigenvalues -- 0.57299 0.57361 0.87985 0.88833 0.89381 Alpha virt. eigenvalues -- 0.93596 0.97946 0.98265 1.06946 1.07131 Alpha virt. eigenvalues -- 1.07498 1.09168 1.12101 1.14712 1.20021 Alpha virt. eigenvalues -- 1.26129 1.28951 1.29563 1.31541 1.33168 Alpha virt. eigenvalues -- 1.34295 1.38366 1.40642 1.41951 1.43376 Alpha virt. eigenvalues -- 1.45944 1.48822 1.61252 1.62715 1.67699 Alpha virt. eigenvalues -- 1.77683 1.95845 2.00073 2.28258 2.30754 Alpha virt. eigenvalues -- 2.75347 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303320 0.407700 0.438443 -0.044511 -0.049691 0.438433 2 H 0.407700 0.468949 -0.042459 -0.002385 0.002277 -0.042449 3 C 0.438443 -0.042459 5.373134 0.387649 0.397033 -0.112761 4 H -0.044511 -0.002385 0.387649 0.471785 -0.024084 0.003387 5 H -0.049691 0.002277 0.397033 -0.024084 0.474438 0.000549 6 C 0.438433 -0.042449 -0.112761 0.003387 0.000549 5.373218 7 H -0.049662 0.002276 0.000547 -0.000042 0.001852 0.397036 8 H -0.044519 -0.002386 0.003388 -0.000062 -0.000042 0.387646 9 C -0.052631 0.000011 -0.055804 0.001080 -0.006382 -0.055781 10 H 0.000012 0.000004 0.000217 -0.000016 0.000403 0.000222 11 C -0.055751 0.000216 0.093356 -0.010521 -0.021019 -0.018445 12 H 0.001079 -0.000016 -0.010545 -0.000289 -0.000564 0.000187 13 H -0.006361 0.000401 -0.020978 -0.000562 0.000961 0.000462 14 C -0.055729 0.000222 -0.018446 0.000187 0.000461 0.093327 15 H -0.006354 0.000399 0.000461 -0.000011 -0.000005 -0.021003 16 H 0.001082 -0.000016 0.000187 0.000000 -0.000011 -0.010560 7 8 9 10 11 12 1 C -0.049662 -0.044519 -0.052631 0.000012 -0.055751 0.001079 2 H 0.002276 -0.002386 0.000011 0.000004 0.000216 -0.000016 3 C 0.000547 0.003388 -0.055804 0.000217 0.093356 -0.010545 4 H -0.000042 -0.000062 0.001080 -0.000016 -0.010521 -0.000289 5 H 0.001852 -0.000042 -0.006382 0.000403 -0.021019 -0.000564 6 C 0.397036 0.387646 -0.055781 0.000222 -0.018445 0.000187 7 H 0.474411 -0.024091 -0.006374 0.000402 0.000460 -0.000011 8 H -0.024091 0.471838 0.001082 -0.000017 0.000187 0.000000 9 C -0.006374 0.001082 5.303412 0.407698 0.438450 -0.044513 10 H 0.000402 -0.000017 0.407698 0.469003 -0.042475 -0.002385 11 C 0.000460 0.000187 0.438450 -0.042475 5.373133 0.387650 12 H -0.000011 0.000000 -0.044513 -0.002385 0.387650 0.471768 13 H -0.000005 -0.000011 -0.049689 0.002278 0.397019 -0.024072 14 C -0.021044 -0.010536 0.438439 -0.042464 -0.112779 0.003388 15 H 0.000962 -0.000567 -0.049661 0.002277 0.000543 -0.000042 16 H -0.000569 -0.000290 -0.044520 -0.002386 0.003389 -0.000062 13 14 15 16 1 C -0.006361 -0.055729 -0.006354 0.001082 2 H 0.000401 0.000222 0.000399 -0.000016 3 C -0.020978 -0.018446 0.000461 0.000187 4 H -0.000562 0.000187 -0.000011 0.000000 5 H 0.000961 0.000461 -0.000005 -0.000011 6 C 0.000462 0.093327 -0.021003 -0.010560 7 H -0.000005 -0.021044 0.000962 -0.000569 8 H -0.000011 -0.010536 -0.000567 -0.000290 9 C -0.049689 0.438439 -0.049661 -0.044520 10 H 0.002278 -0.042464 0.002277 -0.002386 11 C 0.397019 -0.112779 0.000543 0.003389 12 H -0.024072 0.003388 -0.000042 -0.000062 13 H 0.474383 0.000546 0.001853 -0.000042 14 C 0.000546 5.373219 0.397022 0.387647 15 H 0.001853 0.397022 0.474355 -0.024078 16 H -0.000042 0.387647 -0.024078 0.471819 Mulliken atomic charges: 1 1 C -0.224859 2 H 0.207257 3 C -0.433422 4 H 0.218396 5 H 0.223823 6 C -0.433468 7 H 0.223851 8 H 0.218379 9 C -0.224817 10 H 0.207226 11 C -0.433413 12 H 0.218427 13 H 0.223819 14 C -0.433460 15 H 0.223848 16 H 0.218411 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017602 3 C 0.008797 6 C 0.008763 9 C -0.017591 11 C 0.008833 14 C 0.008799 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.212519 2 H 0.027444 3 C 0.084275 4 H 0.018013 5 H -0.009741 6 C 0.084248 7 H -0.009710 8 H 0.017964 9 C -0.212617 10 H 0.027448 11 C 0.084289 12 H 0.018033 13 H -0.009701 14 C 0.084257 15 H -0.009669 16 H 0.017986 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.185074 2 H 0.000000 3 C 0.092547 4 H 0.000000 5 H 0.000000 6 C 0.092502 7 H 0.000000 8 H 0.000000 9 C -0.185169 10 H 0.000000 11 C 0.092621 12 H 0.000000 13 H 0.000000 14 C 0.092574 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.9368 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= -0.0003 Z= 0.0000 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3837 YY= -35.6426 ZZ= -36.8757 XY= 0.0002 XZ= -2.0250 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4163 YY= 3.3248 ZZ= 2.0916 XY= 0.0002 XZ= -2.0250 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0115 YYY= -0.0027 ZZZ= 0.0002 XYY= 0.0003 XXY= -0.0075 XXZ= -0.0074 XZZ= -0.0029 YZZ= 0.0032 YYZ= 0.0015 XYZ= -0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7661 YYYY= -308.3000 ZZZZ= -86.4843 XXXY= 0.0013 XXXZ= -13.2052 YYYX= 0.0004 YYYZ= 0.0005 ZZZX= -2.6582 ZZZY= 0.0001 XXYY= -111.4788 XXZZ= -73.4892 YYZZ= -68.8229 XXYZ= 0.0001 YYXZ= -4.0301 ZZXY= 0.0001 N-N= 2.317510475033D+02 E-N=-1.001841846345D+03 KE= 2.312263434063D+02 Exact polarizability: 64.177 0.000 70.940 -5.810 0.000 49.767 Approx polarizability: 63.906 0.000 69.191 -7.404 0.000 45.881 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 --- -817.9569 -4.2037 0.0003 0.0006 0.0008 5.3707 Low frequencies --- 5.8541 209.5351 395.7824 ****** 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 -- -817.9569 209.5351 395.7824 Red. masses -- 9.8856 2.2187 6.7528 Frc consts -- 3.8969 0.0574 0.6232 IR Inten -- 5.9161 1.5681 0.0000 Raman Activ -- 0.0000 0.0000 16.8441 Depolar (P) -- 0.5621 0.3725 0.3844 Depolar (U) -- 0.7197 0.5429 0.5553 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.13 0.00 0.00 -0.06 0.00 0.20 0.00 0.01 2 1 0.00 -0.05 0.00 0.00 -0.21 0.00 0.26 0.00 0.04 3 6 0.43 0.07 0.06 -0.04 0.03 0.15 0.33 0.00 0.04 4 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 0.25 -0.01 0.02 5 1 -0.20 0.04 -0.05 -0.16 0.20 0.15 0.16 0.01 0.01 6 6 -0.43 0.07 -0.06 0.04 0.03 -0.15 0.33 0.00 0.04 7 1 0.20 0.05 0.05 0.16 0.20 -0.15 0.15 -0.01 0.01 8 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 0.25 0.01 0.02 9 6 0.00 -0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 -0.01 10 1 0.00 -0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 -0.04 11 6 -0.43 0.07 -0.06 0.04 0.03 -0.15 -0.33 0.00 -0.04 12 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 -0.25 -0.01 -0.02 13 1 0.20 0.04 0.05 0.16 0.20 -0.15 -0.16 0.02 -0.01 14 6 0.43 0.07 0.06 -0.04 0.03 0.15 -0.33 0.00 -0.04 15 1 -0.20 0.05 -0.05 -0.16 0.20 0.15 -0.16 -0.02 -0.01 16 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 -0.25 0.01 -0.02 4 5 6 A A A Frequencies -- 419.1479 421.9186 496.9300 Red. masses -- 4.3769 1.9985 1.8039 Frc consts -- 0.4531 0.2096 0.2624 IR Inten -- 0.0000 6.3699 0.0000 Raman Activ -- 17.2031 0.0001 3.8588 Depolar (P) -- 0.7500 0.6362 0.5434 Depolar (U) -- 0.8571 0.7777 0.7042 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 2 1 0.00 0.11 0.00 0.37 0.00 0.25 -0.10 0.00 -0.15 3 6 -0.20 0.17 -0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 4 1 -0.16 0.14 0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 5 1 -0.26 0.23 -0.04 -0.18 -0.24 -0.09 -0.02 0.36 0.08 6 6 0.20 0.17 0.04 -0.05 0.05 -0.06 0.00 -0.09 0.06 7 1 0.26 0.23 0.04 -0.18 0.24 -0.09 -0.02 -0.36 0.08 8 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 -0.05 0.04 0.28 9 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 10 1 0.00 -0.11 0.00 0.37 0.00 0.25 0.10 0.00 0.15 11 6 -0.20 -0.17 -0.04 -0.05 0.05 -0.06 0.00 0.09 -0.06 12 1 -0.16 -0.14 0.05 0.02 -0.02 -0.16 0.05 -0.04 -0.28 13 1 -0.26 -0.23 -0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 14 6 0.20 -0.17 0.04 -0.05 -0.05 -0.06 0.00 -0.09 -0.06 15 1 0.26 -0.23 0.04 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 16 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 0.05 0.04 -0.28 7 8 9 A A A Frequencies -- 528.0376 574.8232 875.8982 Red. masses -- 1.5775 2.6385 1.6001 Frc consts -- 0.2591 0.5137 0.7233 IR Inten -- 1.2808 0.0000 169.8821 Raman Activ -- 0.0001 36.2193 0.1290 Depolar (P) -- 0.7297 0.7495 0.7218 Depolar (U) -- 0.8437 0.8568 0.8384 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.05 0.22 0.00 -0.02 0.16 0.00 0.02 2 1 0.36 0.00 0.06 0.58 0.00 0.13 -0.38 0.00 -0.20 3 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 -0.04 0.03 0.01 4 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 -0.40 -0.03 -0.13 5 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 0.16 -0.04 0.04 6 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 -0.04 -0.03 0.01 7 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 0.16 0.04 0.04 8 1 0.00 0.03 0.24 -0.06 0.01 0.02 -0.40 0.03 -0.13 9 6 0.10 0.00 -0.05 -0.22 0.00 0.02 0.13 0.00 0.01 10 1 0.36 0.00 0.06 -0.58 0.00 -0.13 -0.28 0.00 -0.16 11 6 -0.05 -0.07 0.00 0.06 0.05 0.09 -0.04 -0.02 0.00 12 1 0.00 0.03 0.24 0.06 -0.01 -0.02 -0.32 0.03 -0.09 13 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 0.12 0.02 0.03 14 6 -0.05 0.07 0.00 0.06 -0.05 0.09 -0.04 0.02 0.00 15 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 0.12 -0.03 0.03 16 1 0.00 -0.03 0.24 0.06 0.01 -0.02 -0.32 -0.03 -0.09 10 11 12 A A A Frequencies -- 876.6100 905.1319 909.6406 Red. masses -- 1.3936 1.1817 1.1447 Frc consts -- 0.6310 0.5704 0.5581 IR Inten -- 2.2694 30.2967 0.0020 Raman Activ -- 9.6444 0.0003 0.7446 Depolar (P) -- 0.7209 0.6605 0.7500 Depolar (U) -- 0.8378 0.7955 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 -0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 2 1 0.38 0.00 0.14 0.00 -0.11 0.00 0.00 0.06 0.00 3 6 0.00 -0.03 -0.02 -0.02 0.04 -0.01 0.02 -0.03 -0.04 4 1 0.27 -0.02 0.14 -0.42 -0.02 -0.17 0.20 -0.11 0.25 5 1 -0.12 0.05 -0.03 -0.18 -0.03 -0.05 -0.29 0.20 -0.07 6 6 0.00 0.03 -0.02 0.02 0.04 0.01 -0.02 -0.03 0.04 7 1 -0.12 -0.05 -0.03 0.18 -0.03 0.05 0.29 0.20 0.07 8 1 0.26 0.02 0.14 0.42 -0.02 0.17 -0.20 -0.11 -0.25 9 6 0.12 0.00 0.05 0.00 -0.06 0.00 0.00 0.02 0.00 10 1 -0.45 0.00 -0.18 0.00 -0.11 0.00 0.00 -0.06 0.00 11 6 -0.01 -0.04 0.02 0.02 0.04 0.01 0.02 0.03 -0.04 12 1 -0.35 -0.01 -0.17 0.42 -0.02 0.16 0.21 0.11 0.26 13 1 0.15 0.06 0.04 0.18 -0.03 0.05 -0.29 -0.20 -0.07 14 6 -0.01 0.04 0.02 -0.02 0.04 -0.01 -0.02 0.03 0.04 15 1 0.15 -0.06 0.04 -0.18 -0.03 -0.05 0.29 -0.20 0.07 16 1 -0.34 0.02 -0.17 -0.42 -0.02 -0.17 -0.21 0.11 -0.26 13 14 15 A A A Frequencies -- 1019.1634 1087.0392 1097.2079 Red. masses -- 1.2975 1.9489 1.2743 Frc consts -- 0.7940 1.3569 0.9039 IR Inten -- 3.4611 0.0002 38.5032 Raman Activ -- 0.0000 36.6587 0.0003 Depolar (P) -- 0.1817 0.1279 0.1085 Depolar (U) -- 0.3076 0.2268 0.1958 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 -0.03 2 1 0.00 0.20 0.00 0.33 0.00 0.19 0.42 0.00 0.16 3 6 0.00 -0.01 -0.08 0.03 0.12 0.02 -0.01 0.06 0.02 4 1 0.01 -0.15 0.23 -0.14 0.22 -0.28 -0.12 0.14 -0.20 5 1 -0.24 0.29 -0.10 -0.02 -0.09 -0.01 0.25 -0.08 0.05 6 6 0.00 -0.01 0.08 0.03 -0.12 0.02 -0.01 -0.06 0.02 7 1 0.24 0.29 0.10 -0.02 0.09 -0.01 0.24 0.08 0.05 8 1 -0.01 -0.15 -0.23 -0.14 -0.22 -0.28 -0.11 -0.14 -0.20 9 6 0.00 -0.02 0.00 0.10 0.00 0.00 -0.04 0.00 -0.03 10 1 0.00 0.20 0.00 -0.33 0.00 -0.18 0.42 0.00 0.16 11 6 0.00 -0.01 0.08 -0.03 0.12 -0.02 -0.01 -0.06 0.02 12 1 -0.01 -0.15 -0.23 0.14 0.22 0.28 -0.12 -0.14 -0.20 13 1 0.24 0.29 0.10 0.03 -0.09 0.01 0.25 0.08 0.05 14 6 0.00 -0.01 -0.08 -0.03 -0.12 -0.02 -0.01 0.06 0.02 15 1 -0.24 0.29 -0.10 0.03 0.09 0.01 0.24 -0.08 0.05 16 1 0.01 -0.15 0.22 0.14 -0.22 0.28 -0.11 0.14 -0.20 16 17 18 A A A Frequencies -- 1107.5175 1135.4604 1137.3669 Red. masses -- 1.0524 1.7011 1.0261 Frc consts -- 0.7606 1.2922 0.7821 IR Inten -- 0.0000 4.3785 2.7664 Raman Activ -- 3.5487 0.0000 0.0000 Depolar (P) -- 0.7500 0.3788 0.5698 Depolar (U) -- 0.8571 0.5494 0.7259 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.00 -0.07 0.00 0.00 0.00 2 1 0.00 0.26 0.00 0.32 0.00 0.06 0.00 0.16 0.00 3 6 0.01 -0.01 -0.03 0.02 -0.11 0.02 0.01 -0.01 0.01 4 1 -0.26 -0.16 0.10 -0.31 -0.26 0.09 -0.24 -0.12 0.06 5 1 0.23 0.25 0.02 0.04 0.02 0.04 0.35 0.18 0.08 6 6 -0.01 -0.01 0.03 0.02 0.11 0.02 -0.01 -0.01 -0.01 7 1 -0.23 0.25 -0.02 0.04 -0.02 0.04 -0.35 0.18 -0.08 8 1 0.26 -0.16 -0.10 -0.31 0.26 0.09 0.24 -0.12 -0.05 9 6 0.00 0.00 0.00 -0.02 0.00 -0.07 0.00 0.00 0.00 10 1 0.00 -0.26 0.00 0.32 0.00 0.06 0.00 0.16 0.00 11 6 0.01 0.01 -0.03 0.02 0.11 0.02 -0.01 -0.01 -0.01 12 1 -0.26 0.16 0.10 -0.31 0.26 0.09 0.24 -0.12 -0.06 13 1 0.23 -0.25 0.02 0.04 -0.02 0.04 -0.35 0.18 -0.08 14 6 -0.01 0.01 0.03 0.02 -0.11 0.02 0.01 -0.01 0.01 15 1 -0.23 -0.25 -0.02 0.04 0.02 0.04 0.35 0.18 0.08 16 1 0.26 0.16 -0.10 -0.31 -0.26 0.09 -0.24 -0.12 0.06 19 20 21 A A A Frequencies -- 1165.0634 1222.0468 1247.4173 Red. masses -- 1.2571 1.1706 1.2331 Frc consts -- 1.0053 1.0300 1.1305 IR Inten -- 0.0000 0.0001 0.0000 Raman Activ -- 21.0107 12.5541 7.7329 Depolar (P) -- 0.6667 0.0866 0.7500 Depolar (U) -- 0.8000 0.1594 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 2 1 0.19 0.00 0.04 -0.28 0.00 -0.07 0.00 -0.01 0.00 3 6 0.03 -0.06 0.02 0.03 0.03 -0.04 0.07 0.01 0.02 4 1 -0.40 -0.20 0.00 0.04 0.02 -0.01 -0.34 -0.07 -0.09 5 1 -0.16 -0.01 -0.01 -0.43 0.03 -0.12 -0.33 -0.05 -0.05 6 6 0.03 0.06 0.02 0.03 -0.03 -0.04 -0.07 0.01 -0.02 7 1 -0.16 0.01 -0.01 -0.43 -0.03 -0.12 0.33 -0.05 0.05 8 1 -0.40 0.20 0.00 0.04 -0.02 -0.01 0.34 -0.07 0.09 9 6 0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 10 1 -0.20 0.00 -0.04 0.28 0.00 0.07 0.00 0.01 0.00 11 6 -0.03 -0.06 -0.02 -0.03 0.03 0.04 0.07 -0.01 0.02 12 1 0.40 -0.20 0.00 -0.04 0.02 0.01 -0.34 0.07 -0.09 13 1 0.16 -0.01 0.01 0.43 0.03 0.12 -0.33 0.05 -0.05 14 6 -0.03 0.06 -0.02 -0.03 -0.03 0.04 -0.07 -0.01 -0.02 15 1 0.16 0.01 0.01 0.43 -0.03 0.12 0.33 0.05 0.05 16 1 0.40 0.20 0.00 -0.04 -0.02 0.01 0.34 0.07 0.09 22 23 24 A A A Frequencies -- 1267.1222 1368.0158 1391.3567 Red. masses -- 1.3421 1.4600 1.8719 Frc consts -- 1.2696 1.6099 2.1350 IR Inten -- 6.1929 2.9738 0.0000 Raman Activ -- 0.0002 0.0000 23.8963 Depolar (P) -- 0.4815 0.7337 0.2112 Depolar (U) -- 0.6500 0.8464 0.3487 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 0.14 2 1 0.03 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 3 6 -0.07 -0.04 -0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 4 1 0.23 -0.03 0.13 -0.14 -0.09 0.02 -0.12 -0.10 0.06 5 1 0.40 0.08 0.07 -0.19 -0.19 0.02 0.19 0.39 -0.03 6 6 -0.07 0.04 -0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 7 1 0.40 -0.08 0.07 0.19 -0.19 -0.02 0.19 -0.39 -0.03 8 1 0.23 0.03 0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 9 6 0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 -0.14 10 1 0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 11 6 -0.07 0.04 -0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 12 1 0.23 0.03 0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 13 1 0.40 -0.08 0.06 0.19 -0.19 -0.02 -0.19 0.39 0.03 14 6 -0.07 -0.04 -0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 15 1 0.40 0.08 0.06 -0.19 -0.19 0.02 -0.19 -0.39 0.03 16 1 0.23 -0.03 0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 25 26 27 A A A Frequencies -- 1412.0452 1414.2368 1575.3309 Red. masses -- 1.3659 1.9614 1.4002 Frc consts -- 1.6045 2.3114 2.0473 IR Inten -- 0.0000 1.1704 4.9034 Raman Activ -- 26.1339 0.0000 0.0000 Depolar (P) -- 0.7500 0.7249 0.7480 Depolar (U) -- 0.8571 0.8405 0.8558 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 2 1 0.00 -0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 3 6 0.03 0.05 -0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 4 1 -0.04 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 5 1 0.07 0.20 -0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 6 6 -0.03 0.05 0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 7 1 -0.07 0.20 0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 8 1 0.04 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 9 6 0.00 0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 10 1 0.00 0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 11 6 0.03 -0.05 -0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 12 1 -0.04 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 13 1 0.07 -0.20 -0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 14 6 -0.03 -0.05 0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 15 1 -0.07 -0.20 0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 16 1 0.04 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 28 29 30 A A A Frequencies -- 1606.0361 1677.7067 1679.4367 Red. masses -- 1.2438 1.4320 1.2231 Frc consts -- 1.8903 2.3748 2.0325 IR Inten -- 0.0000 0.2014 11.4979 Raman Activ -- 18.2493 0.0003 0.0057 Depolar (P) -- 0.7500 0.7368 0.7458 Depolar (U) -- 0.8571 0.8485 0.8544 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 0.09 0.00 -0.02 0.00 0.02 2 1 0.00 0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 0.03 3 6 0.00 0.00 0.02 0.01 -0.07 0.03 0.01 0.06 -0.03 4 1 0.07 0.19 -0.29 -0.01 0.08 -0.29 -0.07 -0.15 0.31 5 1 -0.08 0.26 0.02 -0.11 0.34 0.03 0.07 -0.32 -0.04 6 6 0.00 0.00 -0.02 -0.01 -0.07 -0.03 0.01 -0.06 -0.03 7 1 0.08 0.26 -0.02 0.11 0.34 -0.03 0.07 0.32 -0.05 8 1 -0.07 0.19 0.29 0.01 0.08 0.29 -0.07 0.15 0.31 9 6 0.00 0.10 0.00 0.00 0.09 0.00 -0.02 0.00 0.02 10 1 0.00 -0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 0.03 11 6 0.00 0.00 0.02 -0.01 -0.07 -0.03 0.01 -0.06 -0.03 12 1 0.07 -0.19 -0.29 0.01 0.08 0.29 -0.07 0.15 0.33 13 1 -0.08 -0.26 0.02 0.11 0.34 -0.03 0.07 0.33 -0.05 14 6 0.00 0.00 -0.02 0.01 -0.07 0.03 0.01 0.06 -0.03 15 1 0.08 -0.26 -0.02 -0.11 0.34 0.03 0.07 -0.33 -0.05 16 1 -0.07 -0.19 0.29 -0.01 0.08 -0.29 -0.07 -0.15 0.33 31 32 33 A A A Frequencies -- 1680.6890 1731.9329 3299.0639 Red. masses -- 1.2185 2.5160 1.0605 Frc consts -- 2.0279 4.4465 6.8007 IR Inten -- 0.0038 0.0000 18.7228 Raman Activ -- 18.7735 3.3106 0.3964 Depolar (P) -- 0.7470 0.7500 0.7450 Depolar (U) -- 0.8552 0.8571 0.8539 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 0.00 -0.20 0.00 -0.01 0.00 0.02 2 1 0.02 0.00 -0.03 0.00 0.34 0.00 0.11 0.00 -0.26 3 6 -0.01 -0.06 0.03 0.02 0.11 -0.03 0.00 -0.03 0.01 4 1 0.06 0.15 -0.33 -0.03 -0.02 0.22 -0.10 0.29 0.15 5 1 -0.07 0.33 0.05 0.04 -0.32 -0.06 0.04 0.01 -0.22 6 6 -0.01 0.06 0.04 -0.02 0.11 0.03 0.01 0.03 0.01 7 1 -0.08 -0.33 0.05 -0.04 -0.32 0.06 0.05 -0.01 -0.28 8 1 0.06 -0.15 -0.33 0.03 -0.02 -0.22 -0.12 -0.35 0.18 9 6 -0.02 0.00 0.02 0.00 0.20 0.00 -0.01 0.00 0.02 10 1 -0.02 0.00 0.03 0.00 -0.34 0.00 0.10 0.00 -0.26 11 6 0.01 -0.05 -0.03 0.02 -0.11 -0.03 0.00 0.03 0.01 12 1 -0.06 0.15 0.32 -0.03 0.02 0.22 -0.10 -0.29 0.15 13 1 0.07 0.32 -0.05 0.04 0.32 -0.06 0.04 -0.01 -0.22 14 6 0.01 0.06 -0.03 -0.02 -0.11 0.03 0.01 -0.03 0.01 15 1 0.07 -0.32 -0.05 -0.04 0.32 0.06 0.05 0.01 -0.28 16 1 -0.06 -0.15 0.32 0.03 0.02 -0.22 -0.12 0.35 0.18 34 35 36 A A A Frequencies -- 3299.6144 3303.8457 3305.9952 Red. masses -- 1.0589 1.0636 1.0571 Frc consts -- 6.7925 6.8399 6.8072 IR Inten -- 0.1550 0.0128 42.2688 Raman Activ -- 48.6770 148.0890 0.0380 Depolar (P) -- 0.7500 0.2728 0.2961 Depolar (U) -- 0.8571 0.4287 0.4569 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 2 1 -0.01 0.00 0.02 -0.14 0.00 0.36 0.00 0.00 -0.01 3 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 4 1 0.12 -0.35 -0.18 0.10 -0.29 -0.15 -0.11 0.31 0.16 5 1 -0.06 -0.01 0.34 -0.04 -0.01 0.22 0.06 0.02 -0.34 6 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 7 1 0.05 -0.01 -0.30 -0.04 0.01 0.23 -0.05 0.02 0.33 8 1 -0.10 -0.29 0.15 0.10 0.30 -0.15 0.11 0.30 -0.16 9 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 10 1 -0.01 0.00 0.02 0.14 0.00 -0.36 0.00 0.00 0.01 11 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 12 1 0.12 0.35 -0.18 -0.10 -0.29 0.15 0.11 0.32 -0.17 13 1 -0.06 0.01 0.34 0.04 -0.01 -0.22 -0.06 0.02 0.34 14 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 15 1 0.05 0.01 -0.29 0.04 0.01 -0.23 0.05 0.02 -0.33 16 1 -0.10 0.29 0.15 -0.10 0.30 0.16 -0.11 0.31 0.16 37 38 39 A A A Frequencies -- 3316.7396 3319.3669 3372.4678 Red. masses -- 1.0876 1.0834 1.1146 Frc consts -- 7.0494 7.0334 7.4691 IR Inten -- 26.7473 0.0003 6.1231 Raman Activ -- 0.0057 321.3436 0.0171 Depolar (P) -- 0.0927 0.1400 0.7311 Depolar (U) -- 0.1697 0.2456 0.8447 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.02 0.00 -0.05 0.00 0.00 0.00 2 1 -0.23 0.00 0.58 -0.21 0.00 0.52 0.00 0.00 0.00 3 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 -0.02 -0.04 4 1 -0.02 0.08 0.04 -0.04 0.12 0.06 -0.10 0.29 0.14 5 1 0.04 0.01 -0.21 0.04 0.02 -0.26 -0.06 -0.03 0.36 6 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 -0.02 0.04 7 1 0.04 -0.01 -0.21 0.04 -0.02 -0.26 0.06 -0.03 -0.37 8 1 -0.02 -0.08 0.04 -0.04 -0.12 0.06 0.10 0.29 -0.14 9 6 0.02 0.00 -0.05 -0.02 0.00 0.04 0.00 0.00 0.00 10 1 -0.23 0.00 0.58 0.21 0.00 -0.52 0.00 0.00 0.00 11 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 -0.02 0.04 12 1 -0.02 -0.08 0.04 0.04 0.12 -0.06 0.10 0.28 -0.14 13 1 0.04 -0.01 -0.22 -0.04 0.01 0.26 0.06 -0.03 -0.35 14 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 -0.02 -0.04 15 1 0.04 0.01 -0.22 -0.04 -0.02 0.26 -0.06 -0.03 0.36 16 1 -0.02 0.08 0.04 0.04 -0.12 -0.06 -0.10 0.29 0.14 40 41 42 A A A Frequencies -- 3378.0809 3378.4934 3383.0087 Red. masses -- 1.1145 1.1135 1.1121 Frc consts -- 7.4935 7.4887 7.4992 IR Inten -- 0.0056 0.0029 43.3914 Raman Activ -- 124.2285 93.0910 0.0172 Depolar (P) -- 0.6469 0.7500 0.7028 Depolar (U) -- 0.7856 0.8571 0.8254 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 2 1 0.06 0.00 -0.16 0.00 0.00 0.00 -0.06 0.00 0.16 3 6 -0.01 0.02 0.04 -0.01 0.02 0.04 0.01 -0.02 -0.04 4 1 0.10 -0.29 -0.14 0.09 -0.27 -0.13 -0.09 0.27 0.13 5 1 0.06 0.03 -0.35 0.06 0.03 -0.37 -0.06 -0.03 0.36 6 6 -0.01 -0.02 0.04 0.01 0.02 -0.04 0.01 0.02 -0.04 7 1 0.06 -0.03 -0.35 -0.06 0.03 0.37 -0.06 0.03 0.36 8 1 0.10 0.28 -0.14 -0.09 -0.27 0.13 -0.09 -0.26 0.13 9 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 10 1 -0.06 0.00 0.16 0.00 0.00 0.00 -0.06 0.00 0.16 11 6 0.01 0.02 -0.04 -0.01 -0.02 0.04 0.01 0.02 -0.04 12 1 -0.10 -0.28 0.14 0.09 0.28 -0.13 -0.09 -0.27 0.13 13 1 -0.06 0.03 0.35 0.06 -0.03 -0.37 -0.06 0.03 0.37 14 6 0.01 -0.02 -0.04 0.01 -0.02 -0.04 0.01 -0.02 -0.04 15 1 -0.06 -0.03 0.34 -0.06 -0.03 0.38 -0.06 -0.03 0.37 16 1 -0.09 0.28 0.13 -0.10 0.28 0.14 -0.09 0.27 0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.16522 447.45667 730.28596 X 0.99990 0.00001 -0.01384 Y -0.00001 1.00000 0.00000 Z 0.01384 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22030 0.19357 0.11860 Rotational constants (GHZ): 4.59029 4.03333 2.47128 1 imaginary frequencies ignored. Zero-point vibrational energy 400703.1 (Joules/Mol) 95.77033 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.47 569.44 603.06 607.05 714.97 (Kelvin) 759.73 827.04 1260.22 1261.24 1302.28 1308.77 1466.35 1564.00 1578.64 1593.47 1633.67 1636.42 1676.26 1758.25 1794.75 1823.10 1968.27 2001.85 2031.62 2034.77 2266.55 2310.72 2413.84 2416.33 2418.13 2491.86 4746.61 4747.40 4753.49 4756.58 4772.04 4775.82 4852.22 4860.30 4860.89 4867.39 Zero-point correction= 0.152620 (Hartree/Particle) Thermal correction to Energy= 0.157980 Thermal correction to Enthalpy= 0.158924 Thermal correction to Gibbs Free Energy= 0.124113 Sum of electronic and zero-point Energies= -231.466702 Sum of electronic and thermal Energies= -231.461342 Sum of electronic and thermal Enthalpies= -231.460398 Sum of electronic and thermal Free Energies= -231.495208 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.134 20.850 73.265 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.355 Vibrational 97.356 14.888 7.781 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 1.423 0.885 Vibration 5 0.852 1.257 0.666 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.816535D-57 -57.088025 -131.450035 Total V=0 0.129430D+14 13.112033 30.191573 Vib (Bot) 0.217732D-69 -69.662078 -160.402863 Vib (Bot) 1 0.948067D+00 -0.023161 -0.053330 Vib (Bot) 2 0.451725D+00 -0.345126 -0.794681 Vib (Bot) 3 0.419193D+00 -0.377586 -0.869425 Vib (Bot) 4 0.415558D+00 -0.381368 -0.878133 Vib (Bot) 5 0.331637D+00 -0.479337 -1.103714 Vib (Bot) 6 0.303428D+00 -0.517945 -1.192613 Vib (Bot) 7 0.266467D+00 -0.574356 -1.322505 Vib (V=0) 0.345128D+01 0.537980 1.238745 Vib (V=0) 1 0.157184D+01 0.196407 0.452244 Vib (V=0) 2 0.117384D+01 0.069608 0.160277 Vib (V=0) 3 0.115247D+01 0.061631 0.141911 Vib (V=0) 4 0.115014D+01 0.060753 0.139888 Vib (V=0) 5 0.109999D+01 0.041387 0.095297 Vib (V=0) 6 0.108487D+01 0.035376 0.081456 Vib (V=0) 7 0.106657D+01 0.027990 0.064450 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128309D+06 5.108256 11.762194 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000291422 0.000016067 0.000067878 2 1 0.000110743 -0.000005422 -0.000036347 3 6 0.000073351 -0.000014179 -0.000026220 4 1 -0.000083924 0.000018187 0.000002743 5 1 0.000037195 -0.000015153 -0.000015719 6 6 0.000039925 -0.000032737 -0.000038963 7 1 0.000058435 0.000039001 -0.000022437 8 1 -0.000058992 -0.000005335 -0.000012756 9 6 0.000282388 0.000014558 -0.000081473 10 1 -0.000139951 -0.000005509 0.000045138 11 6 -0.000050250 -0.000008601 0.000012892 12 1 0.000067872 0.000016764 0.000008187 13 1 -0.000024899 -0.000008756 0.000020273 14 6 -0.000016693 -0.000034652 0.000024783 15 1 -0.000045854 0.000030135 0.000027145 16 1 0.000042078 -0.000004369 0.000024875 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291422 RMS 0.000073248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000032817 RMS 0.000011028 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 --- -0.02855 0.00158 0.00492 0.00597 0.00622 Eigenvalues --- 0.00760 0.00773 0.00811 0.01057 0.01377 Eigenvalues --- 0.01540 0.01625 0.01649 0.01670 0.01719 Eigenvalues --- 0.02068 0.02103 0.02388 0.02416 0.02623 Eigenvalues --- 0.03081 0.03569 0.03666 0.05118 0.06251 Eigenvalues --- 0.06401 0.06995 0.08607 0.19811 0.23524 Eigenvalues --- 0.23621 0.25289 0.26368 0.26507 0.26734 Eigenvalues --- 0.28237 0.29834 0.31410 0.31580 0.32408 Eigenvalues --- 0.38943 0.38976 Eigenvectors required to have negative eigenvalues: R11 R20 R25 R14 R22 1 0.30516 -0.30516 -0.20051 0.20049 -0.19964 R12 R16 R24 R13 R21 1 0.19963 0.12195 -0.12183 0.11961 -0.11949 Angle between quadratic step and forces= 43.05 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00048455 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03309 0.00000 0.00000 -0.00003 -0.00003 2.03306 R2 2.62543 -0.00001 0.00000 -0.00010 -0.00010 2.62534 R3 2.62543 0.00000 0.00000 -0.00009 -0.00009 2.62534 R4 5.05903 -0.00002 0.00000 -0.00068 -0.00068 5.05834 R5 5.24825 -0.00001 0.00000 -0.00072 -0.00072 5.24753 R6 5.05951 -0.00002 0.00000 -0.00117 -0.00117 5.05834 R7 5.24981 -0.00001 0.00000 -0.00228 -0.00228 5.24753 R8 2.03337 0.00000 0.00000 -0.00004 -0.00004 2.03333 R9 2.02999 0.00000 0.00000 0.00003 0.00003 2.03002 R10 5.05851 -0.00002 0.00000 -0.00016 -0.00016 5.05834 R11 3.81831 0.00000 0.00000 -0.00025 -0.00025 3.81806 R12 4.64418 -0.00002 0.00000 -0.00087 -0.00087 4.64331 R13 4.52105 0.00002 0.00000 -0.00035 -0.00035 4.52070 R14 4.64490 -0.00002 0.00000 -0.00159 -0.00159 4.64331 R15 5.24688 -0.00001 0.00000 0.00065 0.00065 5.24753 R16 4.52029 0.00002 0.00000 0.00041 0.00041 4.52070 R17 2.02999 -0.00001 0.00000 0.00003 0.00003 2.03002 R18 2.03340 0.00000 0.00000 -0.00007 -0.00007 2.03333 R19 5.05900 -0.00001 0.00000 -0.00065 -0.00065 5.05834 R20 3.81789 0.00000 0.00000 0.00017 0.00017 3.81806 R21 4.52009 0.00002 0.00000 0.00061 0.00061 4.52070 R22 4.64331 -0.00001 0.00000 0.00000 0.00000 4.64331 R23 5.24845 0.00000 0.00000 -0.00092 -0.00092 5.24753 R24 4.51932 0.00003 0.00000 0.00138 0.00138 4.52070 R25 4.64404 -0.00002 0.00000 -0.00073 -0.00073 4.64331 R26 2.03310 0.00000 0.00000 -0.00004 -0.00004 2.03306 R27 2.62539 0.00000 0.00000 -0.00006 -0.00006 2.62534 R28 2.62539 0.00001 0.00000 -0.00006 -0.00005 2.62534 R29 2.03336 0.00000 0.00000 -0.00003 -0.00003 2.03333 R30 2.02998 0.00000 0.00000 0.00004 0.00004 2.03002 R31 2.02997 0.00000 0.00000 0.00005 0.00005 2.03002 R32 2.03339 -0.00001 0.00000 -0.00006 -0.00006 2.03333 A1 2.06233 0.00000 0.00000 0.00050 0.00050 2.06283 A2 2.06242 0.00000 0.00000 0.00041 0.00041 2.06283 A3 1.90819 0.00001 0.00000 0.00143 0.00143 1.90962 A4 1.51383 0.00001 0.00000 0.00137 0.00137 1.51520 A5 1.90881 0.00001 0.00000 0.00081 0.00081 1.90962 A6 1.51452 0.00001 0.00000 0.00068 0.00068 1.51520 A7 2.10334 0.00001 0.00000 -0.00020 -0.00020 2.10314 A8 1.67908 0.00001 0.00000 0.00035 0.00035 1.67943 A9 1.86623 0.00001 0.00000 0.00017 0.00017 1.86640 A10 1.67928 0.00001 0.00000 0.00015 0.00015 1.67943 A11 1.86600 0.00001 0.00000 0.00041 0.00040 1.86640 A12 0.93479 0.00001 0.00000 0.00010 0.00010 0.93489 A13 1.03760 0.00000 0.00000 0.00001 0.00001 1.03761 A14 1.03760 0.00000 0.00000 0.00001 0.00001 1.03761 A15 0.95670 -0.00001 0.00000 -0.00019 -0.00019 0.95651 A16 2.07659 0.00002 0.00000 0.00048 0.00048 2.07707 A17 2.07492 -0.00001 0.00000 -0.00018 -0.00018 2.07474 A18 1.46248 -0.00001 0.00000 -0.00032 -0.00032 1.46216 A19 2.22237 -0.00001 0.00000 -0.00009 -0.00009 2.22228 A20 1.98645 0.00000 0.00000 0.00006 0.00006 1.98651 A21 2.28845 -0.00001 0.00000 -0.00082 -0.00082 2.28763 A22 1.52069 -0.00002 0.00000 -0.00088 -0.00088 1.51981 A23 1.49375 -0.00001 0.00000 -0.00078 -0.00078 1.49297 A24 1.43535 0.00002 0.00000 0.00033 0.00033 1.43568 A25 2.14050 0.00001 0.00000 0.00042 0.00042 2.14092 A26 0.85151 0.00001 0.00000 0.00018 0.00018 0.85169 A27 0.85930 0.00000 0.00000 0.00000 0.00000 0.85930 A28 0.76068 0.00000 0.00000 0.00010 0.00010 0.76077 A29 2.07513 -0.00003 0.00000 -0.00039 -0.00039 2.07474 A30 2.07656 0.00002 0.00000 0.00052 0.00052 2.07707 A31 1.46230 -0.00001 0.00000 -0.00014 -0.00014 1.46216 A32 2.22290 -0.00001 0.00000 -0.00062 -0.00062 2.22228 A33 1.98637 0.00001 0.00000 0.00014 0.00014 1.98651 A34 2.14014 0.00002 0.00000 0.00078 0.00078 2.14092 A35 1.43432 0.00003 0.00000 0.00136 0.00136 1.43568 A36 2.28800 -0.00001 0.00000 -0.00037 -0.00037 2.28763 A37 1.49276 0.00000 0.00000 0.00022 0.00022 1.49297 A38 1.52091 -0.00001 0.00000 -0.00110 -0.00110 1.51981 A39 0.85936 -0.00001 0.00000 -0.00006 -0.00006 0.85930 A40 0.85151 0.00001 0.00000 0.00017 0.00017 0.85169 A41 0.76082 0.00000 0.00000 -0.00005 -0.00005 0.76077 A42 0.93490 0.00001 0.00000 -0.00001 -0.00001 0.93489 A43 1.03785 0.00000 0.00000 -0.00024 -0.00024 1.03761 A44 1.90732 0.00001 0.00000 0.00230 0.00230 1.90962 A45 1.67950 0.00001 0.00000 -0.00007 -0.00007 1.67943 A46 1.03784 0.00000 0.00000 -0.00024 -0.00024 1.03761 A47 0.95704 -0.00001 0.00000 -0.00052 -0.00052 0.95651 A48 1.51285 0.00001 0.00000 0.00235 0.00235 1.51520 A49 1.86641 0.00001 0.00000 -0.00001 -0.00001 1.86640 A50 1.90794 0.00001 0.00000 0.00168 0.00168 1.90962 A51 1.67930 0.00001 0.00000 0.00013 0.00013 1.67943 A52 1.51354 0.00001 0.00000 0.00165 0.00165 1.51520 A53 1.86665 0.00000 0.00000 -0.00025 -0.00025 1.86640 A54 2.06224 0.00000 0.00000 0.00059 0.00059 2.06283 A55 2.06233 0.00000 0.00000 0.00050 0.00050 2.06283 A56 2.10335 0.00001 0.00000 -0.00021 -0.00021 2.10314 A57 0.85139 0.00001 0.00000 0.00030 0.00030 0.85169 A58 0.85931 0.00000 0.00000 -0.00001 -0.00001 0.85930 A59 1.46230 -0.00001 0.00000 -0.00014 -0.00014 1.46216 A60 2.28793 -0.00001 0.00000 -0.00030 -0.00030 2.28763 A61 0.76064 0.00000 0.00000 0.00013 0.00013 0.76077 A62 2.22201 0.00000 0.00000 0.00027 0.00027 2.22228 A63 1.52035 -0.00002 0.00000 -0.00054 -0.00054 1.51981 A64 1.43589 0.00001 0.00000 -0.00020 -0.00020 1.43568 A65 1.49324 0.00000 0.00000 -0.00026 -0.00026 1.49297 A66 2.14106 0.00001 0.00000 -0.00015 -0.00015 2.14092 A67 2.07664 0.00001 0.00000 0.00044 0.00044 2.07707 A68 2.07491 -0.00001 0.00000 -0.00016 -0.00016 2.07474 A69 1.98657 0.00000 0.00000 -0.00006 -0.00006 1.98651 A70 0.85937 -0.00001 0.00000 -0.00007 -0.00007 0.85930 A71 0.85140 0.00001 0.00000 0.00029 0.00029 0.85169 A72 1.46212 -0.00001 0.00000 0.00004 0.00004 1.46216 A73 2.28747 0.00000 0.00000 0.00016 0.00016 2.28763 A74 0.76078 0.00000 0.00000 -0.00001 -0.00001 0.76077 A75 2.14071 0.00001 0.00000 0.00021 0.00021 2.14092 A76 1.49222 0.00001 0.00000 0.00075 0.00075 1.49297 A77 2.22254 -0.00001 0.00000 -0.00026 -0.00026 2.22228 A78 1.43487 0.00002 0.00000 0.00082 0.00082 1.43569 A79 1.52056 -0.00001 0.00000 -0.00075 -0.00075 1.51981 A80 2.07510 -0.00002 0.00000 -0.00035 -0.00035 2.07474 A81 2.07661 0.00001 0.00000 0.00047 0.00047 2.07708 A82 1.98651 0.00001 0.00000 0.00001 0.00001 1.98651 D1 0.31818 -0.00003 0.00000 -0.00261 -0.00261 0.31557 D2 2.87296 -0.00002 0.00000 -0.00193 -0.00193 2.87104 D3 -2.02236 -0.00002 0.00000 -0.00160 -0.00160 -2.02396 D4 -1.61063 -0.00001 0.00000 -0.00167 -0.00167 -1.61230 D5 3.10299 0.00000 0.00000 -0.00031 -0.00031 3.10268 D6 -0.62541 0.00001 0.00000 0.00038 0.00038 -0.62503 D7 0.76245 0.00001 0.00000 0.00071 0.00071 0.76316 D8 1.17418 0.00002 0.00000 0.00063 0.00063 1.17482 D9 2.34075 -0.00002 0.00000 -0.00122 -0.00122 2.33952 D10 -1.38766 0.00000 0.00000 -0.00054 -0.00054 -1.38819 D11 0.00021 0.00000 0.00000 -0.00021 -0.00021 0.00000 D12 0.41194 0.00000 0.00000 -0.00028 -0.00028 0.41166 D13 1.98537 -0.00002 0.00000 -0.00153 -0.00153 1.98384 D14 -1.74304 -0.00001 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-0.00184 -0.00184 -0.05597 D33 1.43484 0.00000 0.00000 -0.00059 -0.00059 1.43425 D34 2.46313 0.00000 0.00000 -0.00054 -0.00054 2.46258 D35 -2.14374 -0.00001 0.00000 -0.00023 -0.00023 -2.14397 D36 1.98424 -0.00001 0.00000 -0.00058 -0.00058 1.98366 D37 -2.70541 0.00000 0.00000 0.00045 0.00045 -2.70496 D38 -1.67713 0.00000 0.00000 0.00050 0.00050 -1.67663 D39 -0.00081 0.00000 0.00000 0.00081 0.00081 0.00000 D40 -2.15602 -0.00001 0.00000 0.00046 0.00046 -2.15555 D41 -3.09878 0.00000 0.00000 -0.00052 -0.00052 -3.09930 D42 -2.07050 0.00000 0.00000 -0.00047 -0.00047 -2.07097 D43 -0.39418 0.00000 0.00000 -0.00016 -0.00016 -0.39434 D44 -2.54939 -0.00001 0.00000 -0.00051 -0.00051 -2.54989 D45 2.72572 0.00000 0.00000 -0.00074 -0.00074 2.72499 D46 -2.52918 0.00000 0.00000 -0.00069 -0.00069 -2.52987 D47 -0.85286 0.00000 0.00000 -0.00037 -0.00037 -0.85323 D48 -3.00807 -0.00001 0.00000 -0.00072 -0.00072 -3.00879 D49 -2.46275 0.00000 0.00000 0.00017 0.00017 -2.46258 D50 -1.43430 0.00001 0.00000 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0.00000 0.00081 0.00081 2.54989 D88 3.00790 0.00001 0.00000 0.00088 0.00088 3.00879 D89 -1.98622 0.00002 0.00000 0.00256 0.00256 -1.98366 D90 2.15432 0.00001 0.00000 0.00123 0.00123 2.15556 D91 2.07207 0.00000 0.00000 -0.00110 -0.00110 2.07097 D92 2.53089 0.00000 0.00000 -0.00103 -0.00103 2.52986 D93 -2.46323 0.00001 0.00000 0.00065 0.00065 -2.46258 D94 1.67731 0.00000 0.00000 -0.00068 -0.00068 1.67663 D95 3.10053 0.00000 0.00000 -0.00122 -0.00122 3.09930 D96 -2.72384 0.00000 0.00000 -0.00115 -0.00115 -2.72499 D97 -1.43477 0.00001 0.00000 0.00052 0.00052 -1.43425 D98 2.70577 -0.00001 0.00000 -0.00080 -0.00080 2.70496 D99 -2.02820 -0.00001 0.00000 -0.00120 -0.00120 -2.02941 D100 -0.90407 0.00002 0.00000 0.00126 0.00126 -0.90281 D101 0.00042 0.00000 0.00000 -0.00042 -0.00042 0.00000 D102 0.41221 0.00000 0.00000 -0.00056 -0.00056 0.41166 D103 2.34023 -0.00001 0.00000 -0.00070 -0.00070 2.33952 D104 -1.38788 0.00000 0.00000 -0.00032 -0.00032 -1.38819 D105 -0.35498 0.00000 0.00000 -0.00071 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-0.00090 -0.00090 1.74388 D124 -1.98316 0.00001 0.00000 -0.00068 -0.00068 -1.98384 D125 2.02127 0.00002 0.00000 0.00269 0.00269 2.02396 D126 1.61091 0.00002 0.00000 0.00138 0.00138 1.61230 D127 -2.87310 0.00003 0.00000 0.00206 0.00206 -2.87104 D128 -0.31786 0.00003 0.00000 0.00229 0.00229 -0.31557 D129 -0.76296 -0.00001 0.00000 -0.00019 -0.00019 -0.76316 D130 -1.17332 -0.00001 0.00000 -0.00150 -0.00150 -1.17482 D131 0.62585 -0.00001 0.00000 -0.00082 -0.00082 0.62503 D132 -3.10209 0.00000 0.00000 -0.00060 -0.00060 -3.10268 Item Value Threshold Converged? 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819,-0.00000274,-0.00003720,0.00001515,0.00001572,-0.00003992,0.000032 74,0.00003896,-0.00005843,-0.00003900,0.00002244,0.00005899,0.00000533 ,0.00001276,-0.00028239,-0.00001456,0.00008147,0.00013995,0.00000551,- 0.00004514,0.00005025,0.00000860,-0.00001289,-0.00006787,-0.00001676,- 0.00000819,0.00002490,0.00000876,-0.00002027,0.00001669,0.00003465,-0. 00002478,0.00004585,-0.00003014,-0.00002714,-0.00004208,0.00000437,-0. 00002487|||@ Just remember, when you're over the hill, you begin to pick up speed. -- Charles Schulz Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 16 16:25:11 2012.