Entering Link 1 = C:\G09W\l1.exe PID= 4128. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 04-Dec-2012 ****************************************** %chk=H:\yr 3\computational lab\Module_3\cope rearrangement\transition structures \Chair_TS_frozen_coordinate_TS_opt_2.chk --------------------------------------------- # opt=(ts,modredundant,noeigen) freq hf/3-21g --------------------------------------------- 1/5=1,11=1,18=120,38=1/1,3; 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=1,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.44044 -0.00135 0.30475 H 1.80388 -0.00216 1.3175 C 1.06911 -1.20867 -0.25414 H 1.35569 -2.13041 0.21732 H 0.89326 -1.27515 -1.31045 C 1.07143 1.20726 -0.25302 H 0.8968 1.2755 -1.30943 H 1.3593 2.1279 0.21985 C -1.44009 0.00092 -0.30499 H -1.80251 0.00069 -1.3181 C -1.07135 -1.20704 0.2542 H -1.35923 -2.12831 -0.21743 H -0.89679 -1.27403 1.31074 C -1.06953 1.2088 0.25319 H -0.89509 1.27628 1.30969 H -1.3554 2.13007 -0.2196 The following ModRedundant input section has been read: B 3 11 D B 6 14 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) 1.3813 estimate D2E/DX2 ! ! R3 R(1,6) 1.3813 estimate D2E/DX2 ! ! R4 R(1,11) 2.7866 estimate D2E/DX2 ! ! R5 R(1,13) 2.8451 estimate D2E/DX2 ! ! R6 R(1,14) 2.7869 estimate D2E/DX2 ! ! R7 R(1,15) 2.8455 estimate D2E/DX2 ! ! R8 R(3,4) 1.0743 estimate D2E/DX2 ! ! R9 R(3,5) 1.0729 estimate D2E/DX2 ! ! R10 R(3,9) 2.786 estimate D2E/DX2 ! ! R11 R(3,11) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R12 R(3,12) 2.5969 estimate D2E/DX2 ! ! R13 R(3,13) 2.5135 estimate D2E/DX2 ! ! R14 R(4,11) 2.597 estimate D2E/DX2 ! ! R15 R(5,9) 2.8432 estimate D2E/DX2 ! ! R16 R(5,11) 2.5125 estimate D2E/DX2 ! ! R17 R(6,7) 1.0729 estimate D2E/DX2 ! ! R18 R(6,8) 1.0743 estimate D2E/DX2 ! ! R19 R(6,9) 2.7867 estimate D2E/DX2 ! ! R20 R(6,14) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R21 R(6,15) 2.5128 estimate D2E/DX2 ! ! R22 R(6,16) 2.5966 estimate D2E/DX2 ! ! R23 R(7,9) 2.8451 estimate D2E/DX2 ! ! R24 R(7,14) 2.5125 estimate D2E/DX2 ! ! R25 R(8,14) 2.5971 estimate D2E/DX2 ! ! R26 R(9,10) 1.076 estimate D2E/DX2 ! ! R27 R(9,11) 1.3812 estimate D2E/DX2 ! ! R28 R(9,14) 1.3813 estimate D2E/DX2 ! ! R29 R(11,12) 1.0743 estimate D2E/DX2 ! ! R30 R(11,13) 1.0729 estimate D2E/DX2 ! ! R31 R(14,15) 1.0729 estimate D2E/DX2 ! ! R32 R(14,16) 1.0742 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.0985 estimate D2E/DX2 ! ! A2 A(2,1,6) 118.0967 estimate D2E/DX2 ! ! A3 A(2,1,11) 108.7357 estimate D2E/DX2 ! ! A4 A(2,1,13) 86.8089 estimate D2E/DX2 ! ! A5 A(2,1,14) 108.7805 estimate D2E/DX2 ! ! A6 A(2,1,15) 86.8565 estimate D2E/DX2 ! ! A7 A(3,1,6) 121.9777 estimate D2E/DX2 ! ! A8 A(3,1,14) 97.4661 estimate D2E/DX2 ! ! A9 A(3,1,15) 108.343 estimate D2E/DX2 ! ! A10 A(6,1,11) 97.496 estimate D2E/DX2 ! ! A11 A(6,1,13) 108.3442 estimate D2E/DX2 ! ! A12 A(11,1,14) 51.3729 estimate D2E/DX2 ! ! A13 A(11,1,15) 57.3743 estimate D2E/DX2 ! ! A14 A(13,1,14) 57.3792 estimate D2E/DX2 ! ! A15 A(13,1,15) 53.252 estimate D2E/DX2 ! ! A16 A(1,3,4) 120.0451 estimate D2E/DX2 ! ! A17 A(1,3,5) 119.7745 estimate D2E/DX2 ! ! A18 A(1,3,9) 82.5313 estimate D2E/DX2 ! ! A19 A(1,3,12) 123.7244 estimate D2E/DX2 ! ! A20 A(4,3,5) 115.0019 estimate D2E/DX2 ! ! A21 A(4,3,9) 128.3753 estimate D2E/DX2 ! ! A22 A(4,3,12) 86.5257 estimate D2E/DX2 ! ! A23 A(4,3,13) 85.0147 estimate D2E/DX2 ! ! A24 A(5,3,12) 80.7185 estimate D2E/DX2 ! ! A25 A(5,3,13) 118.8911 estimate D2E/DX2 ! ! A26 A(9,3,12) 46.5141 estimate D2E/DX2 ! ! A27 A(9,3,13) 47.0185 estimate D2E/DX2 ! ! A28 A(12,3,13) 41.4645 estimate D2E/DX2 ! ! A29 A(1,6,7) 119.783 estimate D2E/DX2 ! ! A30 A(1,6,8) 120.0345 estimate D2E/DX2 ! ! A31 A(1,6,9) 82.5029 estimate D2E/DX2 ! ! A32 A(1,6,16) 123.7414 estimate D2E/DX2 ! ! A33 A(7,6,8) 114.9931 estimate D2E/DX2 ! ! A34 A(7,6,15) 118.8957 estimate D2E/DX2 ! ! A35 A(7,6,16) 80.6741 estimate D2E/DX2 ! ! A36 A(8,6,9) 128.3674 estimate D2E/DX2 ! ! A37 A(8,6,15) 84.9759 estimate D2E/DX2 ! ! A38 A(8,6,16) 86.5723 estimate D2E/DX2 ! ! A39 A(9,6,15) 47.0125 estimate D2E/DX2 ! ! A40 A(9,6,16) 46.5085 estimate D2E/DX2 ! ! A41 A(15,6,16) 41.4777 estimate D2E/DX2 ! ! A42 A(3,9,6) 51.3837 estimate D2E/DX2 ! ! A43 A(3,9,7) 57.3965 estimate D2E/DX2 ! ! A44 A(3,9,10) 108.6904 estimate D2E/DX2 ! ! A45 A(3,9,14) 97.5085 estimate D2E/DX2 ! ! A46 A(5,9,6) 57.4013 estimate D2E/DX2 ! ! A47 A(5,9,7) 53.2827 estimate D2E/DX2 ! ! A48 A(5,9,10) 86.7529 estimate D2E/DX2 ! ! A49 A(5,9,14) 108.3741 estimate D2E/DX2 ! ! A50 A(6,9,10) 108.7366 estimate D2E/DX2 ! ! A51 A(6,9,11) 97.4946 estimate D2E/DX2 ! ! A52 A(7,9,10) 86.8095 estimate D2E/DX2 ! ! A53 A(7,9,11) 108.3876 estimate D2E/DX2 ! ! A54 A(10,9,11) 118.0945 estimate D2E/DX2 ! ! A55 A(10,9,14) 118.1026 estimate D2E/DX2 ! ! A56 A(11,9,14) 121.9747 estimate D2E/DX2 ! ! A57 A(1,11,4) 46.5058 estimate D2E/DX2 ! ! A58 A(1,11,5) 47.0158 estimate D2E/DX2 ! ! A59 A(1,11,9) 82.5064 estimate D2E/DX2 ! ! A60 A(1,11,12) 128.3572 estimate D2E/DX2 ! ! A61 A(4,11,5) 41.4747 estimate D2E/DX2 ! ! A62 A(4,11,9) 123.6889 estimate D2E/DX2 ! ! A63 A(4,11,12) 86.5197 estimate D2E/DX2 ! ! A64 A(4,11,13) 80.7781 estimate D2E/DX2 ! ! A65 A(5,11,12) 85.0027 estimate D2E/DX2 ! ! A66 A(5,11,13) 118.968 estimate D2E/DX2 ! ! A67 A(9,11,12) 120.0469 estimate D2E/DX2 ! ! A68 A(9,11,13) 119.7816 estimate D2E/DX2 ! ! A69 A(12,11,13) 114.9838 estimate D2E/DX2 ! ! A70 A(1,14,7) 47.0152 estimate D2E/DX2 ! ! A71 A(1,14,8) 46.5003 estimate D2E/DX2 ! ! A72 A(1,14,9) 82.4941 estimate D2E/DX2 ! ! A73 A(1,14,16) 128.3304 estimate D2E/DX2 ! ! A74 A(7,14,8) 41.4718 estimate D2E/DX2 ! ! A75 A(7,14,15) 118.9146 estimate D2E/DX2 ! ! A76 A(7,14,16) 84.9382 estimate D2E/DX2 ! ! A77 A(8,14,9) 123.7228 estimate D2E/DX2 ! ! A78 A(8,14,15) 80.6967 estimate D2E/DX2 ! ! A79 A(8,14,16) 86.5442 estimate D2E/DX2 ! ! A80 A(9,14,15) 119.7715 estimate D2E/DX2 ! ! A81 A(9,14,16) 120.0464 estimate D2E/DX2 ! ! A82 A(15,14,16) 115.006 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -14.3874 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -167.6943 estimate D2E/DX2 ! ! D3 D(2,1,3,9) 115.9649 estimate D2E/DX2 ! ! D4 D(2,1,3,12) 93.1862 estimate D2E/DX2 ! ! D5 D(6,1,3,4) -178.6958 estimate D2E/DX2 ! ! D6 D(6,1,3,5) 27.9973 estimate D2E/DX2 ! ! D7 D(6,1,3,9) -48.3435 estimate D2E/DX2 ! ! D8 D(6,1,3,12) -71.1222 estimate D2E/DX2 ! ! D9 D(14,1,3,4) -130.3668 estimate D2E/DX2 ! ! D10 D(14,1,3,5) 76.3263 estimate D2E/DX2 ! ! D11 D(14,1,3,9) -0.0144 estimate D2E/DX2 ! ! D12 D(14,1,3,12) -22.7932 estimate D2E/DX2 ! ! D13 D(15,1,3,4) -110.7909 estimate D2E/DX2 ! ! D14 D(15,1,3,5) 95.9022 estimate D2E/DX2 ! ! D15 D(15,1,3,9) 19.5614 estimate D2E/DX2 ! ! D16 D(15,1,3,12) -3.2173 estimate D2E/DX2 ! ! D17 D(2,1,6,7) 167.6217 estimate D2E/DX2 ! ! D18 D(2,1,6,8) 14.3437 estimate D2E/DX2 ! ! D19 D(2,1,6,9) -115.9774 estimate D2E/DX2 ! ! D20 D(2,1,6,16) -93.3022 estimate D2E/DX2 ! ! D21 D(3,1,6,7) -28.0696 estimate D2E/DX2 ! ! D22 D(3,1,6,8) 178.6524 estimate D2E/DX2 ! ! D23 D(3,1,6,9) 48.3313 estimate D2E/DX2 ! ! D24 D(3,1,6,16) 71.0065 estimate D2E/DX2 ! ! D25 D(11,1,6,7) -76.434 estimate D2E/DX2 ! ! D26 D(11,1,6,8) 130.288 estimate D2E/DX2 ! ! D27 D(11,1,6,9) -0.033 estimate D2E/DX2 ! ! D28 D(11,1,6,16) 22.6422 estimate D2E/DX2 ! ! D29 D(13,1,6,7) -96.032 estimate D2E/DX2 ! ! D30 D(13,1,6,8) 110.69 estimate D2E/DX2 ! ! D31 D(13,1,6,9) -19.6311 estimate D2E/DX2 ! ! D32 D(13,1,6,16) 3.0441 estimate D2E/DX2 ! ! D33 D(2,1,11,4) -83.1878 estimate D2E/DX2 ! ! D34 D(2,1,11,5) -141.346 estimate D2E/DX2 ! ! D35 D(2,1,11,9) 123.1753 estimate D2E/DX2 ! ! D36 D(2,1,11,12) -114.1456 estimate D2E/DX2 ! ! D37 D(6,1,11,4) 153.7035 estimate D2E/DX2 ! ! D38 D(6,1,11,5) 95.5453 estimate D2E/DX2 ! ! D39 D(6,1,11,9) 0.0666 estimate D2E/DX2 ! ! D40 D(6,1,11,12) 122.7458 estimate D2E/DX2 ! ! D41 D(14,1,11,4) 177.3651 estimate D2E/DX2 ! ! D42 D(14,1,11,5) 119.207 estimate D2E/DX2 ! ! D43 D(14,1,11,9) 23.7282 estimate D2E/DX2 ! ! D44 D(14,1,11,12) 146.4074 estimate D2E/DX2 ! ! D45 D(15,1,11,4) -156.5764 estimate D2E/DX2 ! ! D46 D(15,1,11,5) 145.2654 estimate D2E/DX2 ! ! D47 D(15,1,11,9) 49.7867 estimate D2E/DX2 ! ! D48 D(15,1,11,12) 172.4659 estimate D2E/DX2 ! ! D49 D(2,1,14,7) 141.306 estimate D2E/DX2 ! ! D50 D(2,1,14,8) 83.149 estimate D2E/DX2 ! ! D51 D(2,1,14,9) -123.0839 estimate D2E/DX2 ! ! D52 D(2,1,14,16) 114.2574 estimate D2E/DX2 ! ! D53 D(3,1,14,7) -95.581 estimate D2E/DX2 ! ! D54 D(3,1,14,8) -153.738 estimate D2E/DX2 ! ! D55 D(3,1,14,9) 0.0291 estimate D2E/DX2 ! ! D56 D(3,1,14,16) -122.6296 estimate D2E/DX2 ! ! D57 D(11,1,14,7) -119.3389 estimate D2E/DX2 ! ! D58 D(11,1,14,8) -177.4959 estimate D2E/DX2 ! ! D59 D(11,1,14,9) -23.7287 estimate D2E/DX2 ! ! D60 D(11,1,14,16) -146.3874 estimate D2E/DX2 ! ! D61 D(13,1,14,7) -145.3995 estimate D2E/DX2 ! ! D62 D(13,1,14,8) 156.4434 estimate D2E/DX2 ! ! D63 D(13,1,14,9) -49.7894 estimate D2E/DX2 ! ! D64 D(13,1,14,16) -172.4481 estimate D2E/DX2 ! ! D65 D(1,3,9,6) 23.7069 estimate D2E/DX2 ! ! D66 D(1,3,9,7) 49.7594 estimate D2E/DX2 ! ! D67 D(1,3,9,10) 123.1335 estimate D2E/DX2 ! ! D68 D(1,3,9,14) 0.0291 estimate D2E/DX2 ! ! D69 D(4,3,9,6) 146.4114 estimate D2E/DX2 ! ! D70 D(4,3,9,7) 172.464 estimate D2E/DX2 ! ! D71 D(4,3,9,10) -114.162 estimate D2E/DX2 ! ! D72 D(4,3,9,14) 122.7337 estimate D2E/DX2 ! ! D73 D(12,3,9,6) 177.3583 estimate D2E/DX2 ! ! D74 D(12,3,9,7) -156.5891 estimate D2E/DX2 ! ! D75 D(12,3,9,10) -83.2151 estimate D2E/DX2 ! ! D76 D(12,3,9,14) 153.6806 estimate D2E/DX2 ! ! D77 D(13,3,9,6) 119.2208 estimate D2E/DX2 ! ! D78 D(13,3,9,7) 145.2734 estimate D2E/DX2 ! ! D79 D(13,3,9,10) -141.3526 estimate D2E/DX2 ! ! D80 D(13,3,9,14) 95.5431 estimate D2E/DX2 ! ! D81 D(11,3,13,1) -115.6845 estimate D2E/DX2 ! ! D82 D(3,5,9,11) -54.2211 estimate D2E/DX2 ! ! D83 D(1,6,9,3) -23.7076 estimate D2E/DX2 ! ! D84 D(1,6,9,5) -49.7722 estimate D2E/DX2 ! ! D85 D(1,6,9,10) -123.0393 estimate D2E/DX2 ! ! D86 D(1,6,9,11) 0.0666 estimate D2E/DX2 ! ! D87 D(8,6,9,3) -146.371 estimate D2E/DX2 ! ! D88 D(8,6,9,5) -172.4356 estimate D2E/DX2 ! ! D89 D(8,6,9,10) 114.2973 estimate D2E/DX2 ! ! D90 D(8,6,9,11) -122.5967 estimate D2E/DX2 ! ! D91 D(15,6,9,3) -119.321 estimate D2E/DX2 ! ! D92 D(15,6,9,5) -145.3856 estimate D2E/DX2 ! ! D93 D(15,6,9,10) 141.3472 estimate D2E/DX2 ! ! D94 D(15,6,9,11) -95.5468 estimate D2E/DX2 ! ! D95 D(16,6,9,3) -177.4841 estimate D2E/DX2 ! ! D96 D(16,6,9,5) 156.4513 estimate D2E/DX2 ! ! D97 D(16,6,9,10) 83.1842 estimate D2E/DX2 ! ! D98 D(16,6,9,11) -153.7099 estimate D2E/DX2 ! ! D99 D(14,6,15,1) 115.5921 estimate D2E/DX2 ! ! D100 D(6,7,9,14) 54.3106 estimate D2E/DX2 ! ! D101 D(6,9,11,1) -0.033 estimate D2E/DX2 ! ! D102 D(6,9,11,4) -22.8108 estimate D2E/DX2 ! ! D103 D(6,9,11,12) -130.3481 estimate D2E/DX2 ! ! D104 D(6,9,11,13) 76.3722 estimate D2E/DX2 ! ! D105 D(7,9,11,1) 19.5396 estimate D2E/DX2 ! ! D106 D(7,9,11,4) -3.2382 estimate D2E/DX2 ! ! D107 D(7,9,11,12) -110.7755 estimate D2E/DX2 ! ! D108 D(7,9,11,13) 95.9449 estimate D2E/DX2 ! ! D109 D(10,9,11,1) 115.9107 estimate D2E/DX2 ! ! D110 D(10,9,11,4) 93.133 estimate D2E/DX2 ! ! D111 D(10,9,11,12) -14.4043 estimate D2E/DX2 ! ! D112 D(10,9,11,13) -167.684 estimate D2E/DX2 ! ! D113 D(14,9,11,1) -48.3944 estimate D2E/DX2 ! ! D114 D(14,9,11,4) -71.1722 estimate D2E/DX2 ! ! D115 D(14,9,11,12) -178.7095 estimate D2E/DX2 ! ! D116 D(14,9,11,13) 28.0108 estimate D2E/DX2 ! ! D117 D(3,9,14,1) -0.0144 estimate D2E/DX2 ! ! D118 D(3,9,14,8) 22.6603 estimate D2E/DX2 ! ! D119 D(3,9,14,15) -76.4256 estimate D2E/DX2 ! ! D120 D(3,9,14,16) 130.2605 estimate D2E/DX2 ! ! D121 D(5,9,14,1) -19.6162 estimate D2E/DX2 ! ! D122 D(5,9,14,8) 3.0585 estimate D2E/DX2 ! ! D123 D(5,9,14,15) -96.0274 estimate D2E/DX2 ! ! D124 D(5,9,14,16) 110.6587 estimate D2E/DX2 ! ! D125 D(10,9,14,1) -115.9149 estimate D2E/DX2 ! ! D126 D(10,9,14,8) -93.2402 estimate D2E/DX2 ! ! D127 D(10,9,14,15) 167.6739 estimate D2E/DX2 ! ! D128 D(10,9,14,16) 14.36 estimate D2E/DX2 ! ! D129 D(11,9,14,1) 48.389 estimate D2E/DX2 ! ! D130 D(11,9,14,8) 71.0637 estimate D2E/DX2 ! ! D131 D(11,9,14,15) -28.0221 estimate D2E/DX2 ! ! D132 D(11,9,14,16) 178.6639 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 1.440438 -0.001345 0.304747 2 1 0 1.803879 -0.002159 1.317500 3 6 0 1.069107 -1.208667 -0.254145 4 1 0 1.355691 -2.130406 0.217321 5 1 0 0.893256 -1.275146 -1.310450 6 6 0 1.071430 1.207263 -0.253020 7 1 0 0.896804 1.275505 -1.309432 8 1 0 1.359297 2.127903 0.219847 9 6 0 -1.440087 0.000920 -0.304994 10 1 0 -1.802506 0.000690 -1.318105 11 6 0 -1.071347 -1.207039 0.254205 12 1 0 -1.359230 -2.128306 -0.217427 13 1 0 -0.896786 -1.274034 1.310737 14 6 0 -1.069528 1.208802 0.253194 15 1 0 -0.895088 1.276280 1.309691 16 1 0 -1.355399 2.130072 -0.219603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075992 0.000000 3 C 1.381257 2.113202 0.000000 4 H 2.132539 2.437356 1.074250 0.000000 5 H 2.128577 3.058734 1.072905 1.810912 0.000000 6 C 1.381305 2.113224 2.415931 3.382611 2.704119 7 H 2.128722 3.058755 2.704520 3.760556 2.550654 8 H 2.132484 2.437141 3.382540 4.258311 3.760285 9 C 2.944352 3.627094 2.785990 3.554115 2.843198 10 H 3.626340 4.466815 3.292525 4.107714 2.982440 11 C 2.786631 3.293821 2.199992 2.597013 2.512459 12 H 3.554542 4.108742 2.596903 2.749510 2.645047 13 H 2.845060 2.985181 2.513536 2.646239 3.174095 14 C 2.786941 3.294790 3.267309 4.127140 3.530936 15 H 2.845508 2.986450 3.532506 4.226675 4.071005 16 H 3.554516 4.109760 4.126330 5.068785 4.223968 6 7 8 9 10 6 C 0.000000 7 H 1.072920 0.000000 8 H 1.074267 1.810849 0.000000 9 C 2.786697 2.845087 3.554724 0.000000 10 H 3.293893 2.985215 4.109419 1.075984 0.000000 11 C 3.267663 3.532931 4.126868 1.381245 2.113140 12 H 4.127396 4.227067 5.069212 2.132560 2.437337 13 H 3.532144 4.072149 4.225295 2.128677 3.058768 14 C 2.199990 2.512511 2.597122 1.381256 2.113238 15 H 2.512771 3.173434 2.644857 2.128561 3.058733 16 H 2.596573 2.643942 2.750035 2.132546 2.437392 11 12 13 14 15 11 C 0.000000 12 H 1.074266 0.000000 13 H 1.072949 1.810780 0.000000 14 C 2.415842 3.382559 2.704203 0.000000 15 H 2.704069 3.760149 2.550314 1.072924 0.000000 16 H 3.382527 4.258381 3.760346 1.074243 1.810963 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 -1.440438 -0.001345 -0.304747 2 1 0 -1.803879 -0.002159 -1.317500 3 6 0 -1.069107 -1.208667 0.254145 4 1 0 -1.355691 -2.130406 -0.217321 5 1 0 -0.893256 -1.275146 1.310450 6 6 0 -1.071430 1.207263 0.253020 7 1 0 -0.896804 1.275505 1.309432 8 1 0 -1.359297 2.127903 -0.219847 9 6 0 1.440087 0.000920 0.304994 10 1 0 1.802506 0.000690 1.318105 11 6 0 1.071347 -1.207039 -0.254205 12 1 0 1.359230 -2.128306 0.217427 13 1 0 0.896786 -1.274034 -1.310737 14 6 0 1.069528 1.208802 -0.253194 15 1 0 0.895088 1.276280 -1.309691 16 1 0 1.355399 2.130072 0.219603 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5617775 3.6642624 2.3302862 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7270411889 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.615185448 A.U. after 11 cycles Convg = 0.3347D-08 -V/T = 2.0022 ********************************************************************** 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 -- -11.17052 -11.16987 -11.16962 -11.16937 -11.15289 Alpha occ. eigenvalues -- -11.15286 -1.08959 -1.03946 -0.94008 -0.87944 Alpha occ. eigenvalues -- -0.75813 -0.74720 -0.65313 -0.63692 -0.60336 Alpha occ. eigenvalues -- -0.57888 -0.52962 -0.51246 -0.50422 -0.49626 Alpha occ. eigenvalues -- -0.47967 -0.30273 -0.30055 Alpha virt. eigenvalues -- 0.15806 0.16900 0.28176 0.28796 0.31311 Alpha virt. eigenvalues -- 0.31968 0.32723 0.32986 0.37701 0.38175 Alpha virt. eigenvalues -- 0.38742 0.38745 0.41753 0.53961 0.53996 Alpha virt. eigenvalues -- 0.58242 0.58633 0.87534 0.88084 0.88577 Alpha virt. eigenvalues -- 0.93210 0.98202 0.99646 1.06223 1.07159 Alpha virt. eigenvalues -- 1.07226 1.08348 1.11639 1.13235 1.18323 Alpha virt. eigenvalues -- 1.24298 1.30020 1.30327 1.31632 1.33879 Alpha virt. eigenvalues -- 1.34737 1.38111 1.40395 1.41100 1.43295 Alpha virt. eigenvalues -- 1.46214 1.51036 1.60781 1.64798 1.65659 Alpha virt. eigenvalues -- 1.75791 1.86351 1.97271 2.23374 2.26216 Alpha virt. eigenvalues -- 2.66248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.272656 0.405902 0.441313 -0.046092 -0.051664 0.441333 2 H 0.405902 0.464213 -0.040907 -0.002138 0.002195 -0.040901 3 C 0.441313 -0.040907 5.304185 0.389705 0.397108 -0.106017 4 H -0.046092 -0.002138 0.389705 0.470905 -0.023613 0.003064 5 H -0.051664 0.002195 0.397108 -0.023613 0.469716 0.000595 6 C 0.441333 -0.040901 -0.106017 0.003064 0.000595 5.304160 7 H -0.051639 0.002194 0.000589 -0.000016 0.001811 0.397100 8 H -0.046112 -0.002141 0.003066 -0.000058 -0.000016 0.389704 9 C -0.038495 0.000025 -0.036368 0.000513 -0.003755 -0.036289 10 H 0.000026 0.000003 0.000130 -0.000007 0.000268 0.000134 11 C -0.036284 0.000129 0.096426 -0.006593 -0.011870 -0.016875 12 H 0.000512 -0.000007 -0.006601 -0.000047 -0.000245 0.000124 13 H -0.003732 0.000266 -0.011820 -0.000244 0.000523 0.000322 14 C -0.036269 0.000136 -0.016886 0.000124 0.000324 0.096381 15 H -0.003730 0.000264 0.000322 -0.000005 0.000002 -0.011838 16 H 0.000513 -0.000007 0.000124 0.000000 -0.000005 -0.006603 7 8 9 10 11 12 1 C -0.051639 -0.046112 -0.038495 0.000026 -0.036284 0.000512 2 H 0.002194 -0.002141 0.000025 0.000003 0.000129 -0.000007 3 C 0.000589 0.003066 -0.036368 0.000130 0.096426 -0.006601 4 H -0.000016 -0.000058 0.000513 -0.000007 -0.006593 -0.000047 5 H 0.001811 -0.000016 -0.003755 0.000268 -0.011870 -0.000245 6 C 0.397100 0.389704 -0.036289 0.000134 -0.016875 0.000124 7 H 0.469717 -0.023632 -0.003743 0.000265 0.000321 -0.000005 8 H -0.023632 0.470991 0.000514 -0.000007 0.000124 0.000000 9 C -0.003743 0.000514 5.272766 0.405896 0.441324 -0.046097 10 H 0.000265 -0.000007 0.405896 0.464210 -0.040912 -0.002139 11 C 0.000321 0.000124 0.441324 -0.040912 5.304177 0.389696 12 H -0.000005 0.000000 -0.046097 -0.002139 0.389696 0.470959 13 H 0.000002 -0.000005 -0.051642 0.002195 0.397085 -0.023635 14 C -0.011858 -0.006585 0.441329 -0.040893 -0.106050 0.003065 15 H 0.000523 -0.000246 -0.051665 0.002195 0.000589 -0.000016 16 H -0.000247 -0.000048 -0.046103 -0.002138 0.003065 -0.000058 13 14 15 16 1 C -0.003732 -0.036269 -0.003730 0.000513 2 H 0.000266 0.000136 0.000264 -0.000007 3 C -0.011820 -0.016886 0.000322 0.000124 4 H -0.000244 0.000124 -0.000005 0.000000 5 H 0.000523 0.000324 0.000002 -0.000005 6 C 0.000322 0.096381 -0.011838 -0.006603 7 H 0.000002 -0.011858 0.000523 -0.000247 8 H -0.000005 -0.006585 -0.000246 -0.000048 9 C -0.051642 0.441329 -0.051665 -0.046103 10 H 0.002195 -0.040893 0.002195 -0.002138 11 C 0.397085 -0.106050 0.000589 0.003065 12 H -0.023635 0.003065 -0.000016 -0.000058 13 H 0.469712 0.000588 0.001812 -0.000016 14 C 0.000588 5.304170 0.397108 0.389710 15 H 0.001812 0.397108 0.469671 -0.023611 16 H -0.000016 0.389710 -0.023611 0.470927 Mulliken atomic charges: 1 1 C -0.248237 2 H 0.210775 3 C -0.414370 4 H 0.214502 5 H 0.218627 6 C -0.414393 7 H 0.218616 8 H 0.214453 9 C -0.248211 10 H 0.210774 11 C -0.414351 12 H 0.214495 13 H 0.218589 14 C -0.414393 15 H 0.218625 16 H 0.214498 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037462 3 C 0.018760 6 C 0.018676 9 C -0.037436 11 C 0.018733 14 C 0.018730 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 594.6154 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0005 Y= -0.0007 Z= 0.0000 Tot= 0.0009 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9831 YY= -35.6192 ZZ= -36.6070 XY= -0.0082 XZ= 1.9040 YZ= 0.0025 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2467 YY= 3.1172 ZZ= 2.1295 XY= -0.0082 XZ= 1.9040 YZ= 0.0025 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0068 YYY= -0.0051 ZZZ= 0.0003 XYY= 0.0010 XXY= -0.0062 XXZ= -0.0091 XZZ= 0.0044 YZZ= 0.0032 YYZ= 0.0002 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.8866 YYYY= -307.7433 ZZZZ= -87.0907 XXXY= -0.0592 XXXZ= 13.5550 YYYX= -0.0172 YYYZ= 0.0152 ZZZX= 2.5922 ZZZY= 0.0051 XXYY= -116.4345 XXZZ= -78.7398 YYZZ= -68.7534 XXYZ= 0.0073 YYXZ= 4.1293 ZZXY= -0.0058 N-N= 2.277270411889D+02 E-N=-9.937270663022D+02 KE= 2.311162634268D+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 -0.000008275 0.000030402 0.000039681 2 1 -0.000010820 -0.000003115 0.000003096 3 6 -0.011015865 -0.000041562 0.002633229 4 1 0.000041315 0.000007312 -0.000009181 5 1 0.000012170 -0.000000064 -0.000002735 6 6 -0.010991295 0.000031089 0.002601612 7 1 -0.000013553 -0.000025210 0.000009641 8 1 0.000037334 -0.000011383 -0.000014804 9 6 -0.000041490 0.000018736 -0.000021183 10 1 -0.000006407 0.000006947 -0.000004448 11 6 0.011000003 -0.000087034 -0.002604564 12 1 -0.000031293 0.000022822 -0.000011498 13 1 0.000037224 0.000034559 -0.000027862 14 6 0.011048662 0.000023021 -0.002598419 15 1 0.000004049 -0.000000037 -0.000011778 16 1 -0.000061760 -0.000006483 0.000019211 ------------------------------------------------------------------- Cartesian Forces: Max 0.011048662 RMS 0.003267577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002326919 RMS 0.000462408 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00006929 RMS(Int)= 0.00028421 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00028421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.440374 -0.001306 0.304775 2 1 0 1.803821 -0.002126 1.317527 3 6 0 1.068834 -1.208705 -0.254121 4 1 0 1.355572 -2.130536 0.217388 5 1 0 0.893123 -1.275230 -1.310526 6 6 0 1.071429 1.207325 -0.253022 7 1 0 0.896814 1.275563 -1.309449 8 1 0 1.359315 2.127962 0.219837 9 6 0 -1.440021 0.000957 -0.305022 10 1 0 -1.802446 0.000722 -1.318131 11 6 0 -1.071074 -1.207085 0.254178 12 1 0 -1.359110 -2.128442 -0.217497 13 1 0 -0.896659 -1.274102 1.310813 14 6 0 -1.069526 1.208866 0.253197 15 1 0 -0.895097 1.276335 1.309709 16 1 0 -1.355417 2.130132 -0.219591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075992 0.000000 3 C 1.381383 2.113318 0.000000 4 H 2.132709 2.437491 1.074389 0.000000 5 H 2.128747 3.058893 1.072983 1.811058 0.000000 6 C 1.381321 2.113242 2.416032 3.382801 2.704291 7 H 2.128749 3.058783 2.704606 3.760745 2.550796 8 H 2.132503 2.437167 3.382656 4.258501 3.760460 9 C 2.944237 3.627008 2.785719 3.554085 2.843106 10 H 3.626253 4.466751 3.292276 4.107695 2.982315 11 C 2.786365 3.293578 2.199449 2.596676 2.512172 12 H 3.554516 4.108728 2.596569 2.749295 2.644851 13 H 2.844969 2.985057 2.513257 2.646054 3.174073 14 C 2.786893 3.294756 3.267201 4.127225 3.530999 15 H 2.845467 2.986416 3.532423 4.226754 4.071099 16 H 3.554495 4.109749 4.126259 5.068896 4.224045 6 7 8 9 10 6 C 0.000000 7 H 1.072932 0.000000 8 H 1.074266 1.810858 0.000000 9 C 2.786648 2.845047 3.554703 0.000000 10 H 3.293859 2.985181 4.109408 1.075984 0.000000 11 C 3.267559 3.532853 4.126804 1.381373 2.113258 12 H 4.127484 4.227151 5.069327 2.132733 2.437475 13 H 3.532200 4.072237 4.225363 2.128836 3.058917 14 C 2.199988 2.512530 2.597137 1.381274 2.113258 15 H 2.512790 3.173474 2.644894 2.128588 3.058760 16 H 2.596588 2.643979 2.750067 2.132567 2.437420 11 12 13 14 15 11 C 0.000000 12 H 1.074403 0.000000 13 H 1.073028 1.810935 0.000000 14 C 2.415951 3.382756 2.704360 0.000000 15 H 2.704161 3.760342 2.550438 1.072937 0.000000 16 H 3.382650 4.258576 3.760506 1.074241 1.810972 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 -1.440374 -0.001331 -0.304775 2 1 0 -1.803820 -0.002153 -1.317527 3 6 0 -1.068824 -1.208726 0.254121 4 1 0 -1.355554 -2.130560 -0.217389 5 1 0 -0.893112 -1.275250 1.310526 6 6 0 -1.071438 1.207304 0.253022 7 1 0 -0.896825 1.275543 1.309449 8 1 0 -1.359332 2.127938 -0.219837 9 6 0 1.440022 0.000956 0.305022 10 1 0 1.802446 0.000724 1.318131 11 6 0 1.071084 -1.207089 -0.254178 12 1 0 1.359127 -2.128444 0.217496 13 1 0 0.896670 -1.274108 -1.310813 14 6 0 1.069516 1.208861 -0.253198 15 1 0 0.895087 1.276329 -1.309709 16 1 0 1.355400 2.130130 0.219591 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5613950 3.6647715 2.3304112 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7262141837 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.615197054 A.U. after 8 cycles Convg = 0.4287D-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 -0.000027286 0.000063286 -0.000013842 2 1 -0.000012552 -0.000006938 0.000001144 3 6 -0.011035190 -0.000090921 0.002656782 4 1 0.000016301 0.000094241 -0.000055725 5 1 0.000031914 0.000007451 0.000052236 6 6 -0.010910320 -0.000042398 0.002609523 7 1 -0.000021888 -0.000026390 0.000022212 8 1 0.000033945 -0.000011243 -0.000010741 9 6 -0.000022519 0.000049949 0.000031441 10 1 -0.000004671 0.000003568 -0.000002741 11 6 0.011019580 -0.000127461 -0.002625679 12 1 -0.000006643 0.000108117 0.000034914 13 1 0.000018014 0.000039178 -0.000083821 14 6 0.010967456 -0.000053253 -0.002606348 15 1 0.000012371 -0.000000918 -0.000024387 16 1 -0.000058513 -0.000006267 0.000015031 ------------------------------------------------------------------- Cartesian Forces: Max 0.011035190 RMS 0.003260131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002315454 RMS 0.000459194 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00006932 RMS(Int)= 0.00028420 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00028420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.440374 -0.001384 0.304775 2 1 0 1.803821 -0.002192 1.317527 3 6 0 1.069106 -1.208730 -0.254147 4 1 0 1.355709 -2.130466 0.217311 5 1 0 0.893266 -1.275205 -1.310467 6 6 0 1.071157 1.207301 -0.252997 7 1 0 0.896671 1.275589 -1.309508 8 1 0 1.359178 2.128033 0.219914 9 6 0 -1.440021 0.000882 -0.305022 10 1 0 -1.802446 0.000657 -1.318131 11 6 0 -1.071345 -1.207102 0.254208 12 1 0 -1.359248 -2.128367 -0.217415 13 1 0 -0.896796 -1.274089 1.310755 14 6 0 -1.069255 1.208848 0.253167 15 1 0 -0.894961 1.276348 1.309767 16 1 0 -1.355278 2.130208 -0.219672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075992 0.000000 3 C 1.381273 2.113220 0.000000 4 H 2.132558 2.437381 1.074249 0.000000 5 H 2.128603 3.058762 1.072917 1.810920 0.000000 6 C 1.381431 2.113341 2.416032 3.382727 2.704205 7 H 2.128893 3.058914 2.704692 3.760731 2.550796 8 H 2.132654 2.437277 3.382730 4.258501 3.760474 9 C 2.944237 3.627008 2.785941 3.554094 2.843158 10 H 3.626253 4.466751 3.292490 4.107702 2.982407 11 C 2.786583 3.293787 2.199990 2.597028 2.512477 12 H 3.554521 4.108731 2.596918 2.749542 2.645084 13 H 2.845020 2.985147 2.513556 2.646277 3.174135 14 C 2.786675 3.294547 3.267206 4.127075 3.530858 15 H 2.845417 2.986326 3.532562 4.226743 4.071093 16 H 3.554490 4.109746 4.126419 5.068900 4.224052 6 7 8 9 10 6 C 0.000000 7 H 1.072998 0.000000 8 H 1.074406 1.810996 0.000000 9 C 2.786426 2.844996 3.554693 0.000000 10 H 3.293645 2.985089 4.109401 1.075984 0.000000 11 C 3.267554 3.532994 4.126953 1.381263 2.113160 12 H 4.127325 4.227144 5.069323 2.132581 2.437364 13 H 3.532061 4.072243 4.225374 2.128704 3.058795 14 C 2.199447 2.512225 2.596785 1.381385 2.113356 15 H 2.512492 3.173412 2.644672 2.128719 3.058883 16 H 2.596238 2.643746 2.749821 2.132720 2.437531 11 12 13 14 15 11 C 0.000000 12 H 1.074265 0.000000 13 H 1.072962 1.810789 0.000000 14 C 2.415951 3.382683 2.704295 0.000000 15 H 2.704226 3.760310 2.550438 1.073003 0.000000 16 H 3.382723 4.258577 3.760539 1.074379 1.811119 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 -1.440374 -0.001363 -0.304775 2 1 0 -1.803820 -0.002168 -1.317527 3 6 0 -1.069113 -1.208711 0.254147 4 1 0 -1.355721 -2.130445 -0.217311 5 1 0 -0.893273 -1.275187 1.310467 6 6 0 -1.071150 1.207320 0.252997 7 1 0 -0.896664 1.275607 1.309508 8 1 0 -1.359166 2.128054 -0.219914 9 6 0 1.440022 0.000887 0.305022 10 1 0 1.802446 0.000660 1.318131 11 6 0 1.071338 -1.207095 -0.254208 12 1 0 1.359236 -2.128361 0.217415 13 1 0 0.896789 -1.274081 -1.310755 14 6 0 1.069262 1.208855 -0.253168 15 1 0 0.894968 1.276356 -1.309767 16 1 0 1.355290 2.130213 0.219672 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5613946 3.6647717 2.3304112 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7262106409 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.615197048 A.U. after 7 cycles Convg = 0.9932D-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 -0.000027340 -0.000002332 -0.000013893 2 1 -0.000012513 0.000000731 0.000001133 3 6 -0.010934744 0.000031779 0.002641167 4 1 0.000037904 0.000007184 -0.000005115 5 1 0.000003864 0.000001099 0.000009815 6 6 -0.011010552 0.000080482 0.002625184 7 1 0.000006171 -0.000032856 0.000064666 8 1 0.000012159 -0.000098289 -0.000061492 9 6 -0.000022495 -0.000012297 0.000031554 10 1 -0.000004679 0.000010349 -0.000002736 11 6 0.010918880 -0.000010643 -0.002612515 12 1 -0.000028040 0.000022609 -0.000015675 13 1 0.000045544 0.000035403 -0.000040449 14 6 0.011068325 0.000063267 -0.002619767 15 1 -0.000015184 -0.000004684 -0.000067604 16 1 -0.000037301 -0.000091802 0.000065727 ------------------------------------------------------------------- Cartesian Forces: Max 0.011068325 RMS 0.003260071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002314247 RMS 0.000459188 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 --- -0.02325 0.00453 0.01791 0.01864 0.02071 Eigenvalues --- 0.02536 0.03356 0.03812 0.03857 0.03919 Eigenvalues --- 0.04143 0.04221 0.04426 0.04915 0.04927 Eigenvalues --- 0.05012 0.05098 0.05630 0.05876 0.06216 Eigenvalues --- 0.06546 0.06581 0.06712 0.09485 0.09885 Eigenvalues --- 0.10292 0.10375 0.12327 0.25371 0.25543 Eigenvalues --- 0.25724 0.26714 0.27800 0.28266 0.28829 Eigenvalues --- 0.28832 0.32192 0.32760 0.33122 0.33529 Eigenvalues --- 0.36483 0.36485 Eigenvectors required to have negative eigenvalues: R20 R11 R25 R14 R22 1 -0.31184 0.31164 -0.23766 0.23739 -0.23674 R12 R24 R16 R21 R13 1 0.23654 -0.16369 0.16354 -0.16098 0.16093 RFO step: Lambda0=1.494163127D-11 Lambda=-4.99712792D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.461 Iteration 1 RMS(Cart)= 0.00852961 RMS(Int)= 0.00010930 Iteration 2 RMS(Cart)= 0.00007575 RMS(Int)= 0.00007490 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007490 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03333 0.00000 0.00000 -0.00130 -0.00130 2.03203 R2 2.61020 0.00062 0.00000 0.00290 0.00277 2.61297 R3 2.61029 0.00060 0.00000 0.00294 0.00281 2.61310 R4 5.26597 -0.00133 0.00000 -0.07031 -0.07026 5.19571 R5 5.37638 -0.00058 0.00000 -0.03471 -0.03471 5.34168 R6 5.26656 -0.00134 0.00000 -0.07027 -0.07022 5.19633 R7 5.37723 -0.00057 0.00000 -0.03446 -0.03446 5.34277 R8 2.03004 0.00059 0.00000 0.00068 0.00064 2.03068 R9 2.02750 0.00039 0.00000 0.00085 0.00086 2.02836 R10 5.26476 -0.00135 0.00000 -0.07067 -0.07063 5.19413 R11 4.15738 -0.00233 0.00000 -0.10197 -0.10197 4.05541 R12 4.90744 -0.00136 0.00000 -0.07367 -0.07363 4.83380 R13 4.74990 -0.00112 0.00000 -0.05891 -0.05891 4.69099 R14 4.90764 -0.00137 0.00000 -0.07374 -0.07371 4.83394 R15 5.37287 -0.00055 0.00000 -0.03521 -0.03521 5.33766 R16 4.74786 -0.00114 0.00000 -0.05978 -0.05980 4.68806 R17 2.02753 0.00038 0.00000 0.00084 0.00085 2.02837 R18 2.03007 0.00058 0.00000 0.00068 0.00064 2.03071 R19 5.26609 -0.00136 0.00000 -0.07072 -0.07068 5.19542 R20 4.15738 -0.00233 0.00000 -0.10192 -0.10192 4.05546 R21 4.74845 -0.00112 0.00000 -0.05865 -0.05864 4.68980 R22 4.90681 -0.00135 0.00000 -0.07352 -0.07348 4.83333 R23 5.37644 -0.00057 0.00000 -0.03535 -0.03535 5.34109 R24 4.74796 -0.00115 0.00000 -0.05973 -0.05975 4.68821 R25 4.90785 -0.00137 0.00000 -0.07371 -0.07368 4.83417 R26 2.03332 0.00001 0.00000 -0.00117 -0.00117 2.03215 R27 2.61017 0.00064 0.00000 0.00289 0.00277 2.61295 R28 2.61020 0.00064 0.00000 0.00294 0.00283 2.61302 R29 2.03007 0.00057 0.00000 0.00064 0.00058 2.03065 R30 2.02758 0.00038 0.00000 0.00085 0.00087 2.02845 R31 2.02753 0.00039 0.00000 0.00085 0.00087 2.02841 R32 2.03002 0.00057 0.00000 0.00065 0.00060 2.03062 A1 2.06121 0.00003 0.00000 -0.00002 -0.00003 2.06117 A2 2.06118 0.00003 0.00000 0.00001 -0.00001 2.06117 A3 1.89780 0.00006 0.00000 0.00127 0.00126 1.89906 A4 1.51510 -0.00008 0.00000 -0.00230 -0.00228 1.51282 A5 1.89858 0.00006 0.00000 0.00124 0.00123 1.89981 A6 1.51593 -0.00008 0.00000 -0.00232 -0.00230 1.51363 A7 2.12891 -0.00015 0.00000 -0.00486 -0.00502 2.12389 A8 1.70110 0.00000 0.00000 -0.00322 -0.00319 1.69791 A9 1.89094 0.00001 0.00000 -0.00373 -0.00378 1.88716 A10 1.70163 0.00000 0.00000 -0.00325 -0.00322 1.69841 A11 1.89096 0.00001 0.00000 -0.00374 -0.00379 1.88717 A12 0.89663 0.00045 0.00000 0.01263 0.01272 0.90934 A13 1.00137 0.00043 0.00000 0.01190 0.01193 1.01330 A14 1.00146 0.00042 0.00000 0.01188 0.01191 1.01336 A15 0.92942 0.00033 0.00000 0.00919 0.00917 0.93859 A16 2.09518 -0.00020 0.00000 -0.00799 -0.00814 2.08705 A17 2.09046 -0.00002 0.00000 -0.00148 -0.00174 2.08872 A18 1.44044 0.00000 0.00000 0.00322 0.00319 1.44363 A19 2.15940 0.00038 0.00000 0.01427 0.01434 2.17374 A20 2.00716 -0.00015 0.00000 -0.00717 -0.00753 1.99963 A21 2.24057 0.00052 0.00000 0.01847 0.01855 2.25912 A22 1.51016 0.00016 0.00000 0.00917 0.00915 1.51931 A23 1.48379 0.00011 0.00000 0.00519 0.00519 1.48898 A24 1.40880 0.00024 0.00000 0.01126 0.01121 1.42001 A25 2.07504 0.00062 0.00000 0.02295 0.02295 2.09799 A26 0.81182 0.00041 0.00000 0.01086 0.01095 0.82277 A27 0.82063 0.00039 0.00000 0.01169 0.01175 0.83238 A28 0.72369 0.00035 0.00000 0.00927 0.00930 0.73299 A29 2.09061 -0.00003 0.00000 -0.00150 -0.00175 2.08885 A30 2.09500 -0.00020 0.00000 -0.00801 -0.00815 2.08685 A31 1.43995 0.00001 0.00000 0.00323 0.00320 1.44315 A32 2.15970 0.00038 0.00000 0.01425 0.01432 2.17401 A33 2.00701 -0.00014 0.00000 -0.00716 -0.00751 1.99950 A34 2.07512 0.00061 0.00000 0.02293 0.02293 2.09805 A35 1.40803 0.00024 0.00000 0.01129 0.01124 1.41927 A36 2.24043 0.00052 0.00000 0.01847 0.01855 2.25898 A37 1.48311 0.00011 0.00000 0.00518 0.00518 1.48829 A38 1.51097 0.00016 0.00000 0.00915 0.00913 1.52011 A39 0.82052 0.00040 0.00000 0.01171 0.01177 0.83230 A40 0.81173 0.00041 0.00000 0.01086 0.01095 0.82268 A41 0.72392 0.00035 0.00000 0.00923 0.00926 0.73318 A42 0.89681 0.00043 0.00000 0.01270 0.01279 0.90960 A43 1.00176 0.00043 0.00000 0.01234 0.01238 1.01414 A44 1.89700 0.00006 0.00000 0.00117 0.00117 1.89817 A45 1.70184 0.00000 0.00000 -0.00307 -0.00304 1.69881 A46 1.00184 0.00043 0.00000 0.01234 0.01238 1.01422 A47 0.92996 0.00036 0.00000 0.01005 0.01004 0.94000 A48 1.51412 -0.00008 0.00000 -0.00246 -0.00243 1.51169 A49 1.89149 0.00003 0.00000 -0.00314 -0.00318 1.88830 A50 1.89781 0.00006 0.00000 0.00113 0.00113 1.89894 A51 1.70160 0.00000 0.00000 -0.00307 -0.00304 1.69856 A52 1.51511 -0.00008 0.00000 -0.00249 -0.00247 1.51264 A53 1.89172 0.00002 0.00000 -0.00318 -0.00322 1.88850 A54 2.06114 0.00002 0.00000 0.00002 0.00000 2.06114 A55 2.06128 0.00002 0.00000 0.00001 -0.00001 2.06127 A56 2.12886 -0.00013 0.00000 -0.00484 -0.00498 2.12388 A57 0.81168 0.00040 0.00000 0.01086 0.01094 0.82262 A58 0.82058 0.00041 0.00000 0.01194 0.01201 0.83259 A59 1.44001 -0.00001 0.00000 0.00309 0.00306 1.44307 A60 2.24026 0.00053 0.00000 0.01846 0.01854 2.25880 A61 0.72387 0.00035 0.00000 0.00915 0.00918 0.73305 A62 2.15878 0.00037 0.00000 0.01411 0.01418 2.17296 A63 1.51005 0.00016 0.00000 0.00921 0.00920 1.51925 A64 1.40984 0.00027 0.00000 0.01206 0.01203 1.42188 A65 1.48358 0.00010 0.00000 0.00483 0.00482 1.48839 A66 2.07638 0.00063 0.00000 0.02357 0.02360 2.09998 A67 2.09521 -0.00019 0.00000 -0.00806 -0.00820 2.08701 A68 2.09058 -0.00010 0.00000 -0.00240 -0.00269 2.08789 A69 2.00685 -0.00009 0.00000 -0.00634 -0.00671 2.00014 A70 0.82057 0.00040 0.00000 0.01194 0.01201 0.83258 A71 0.81158 0.00040 0.00000 0.01085 0.01094 0.82252 A72 1.43979 0.00000 0.00000 0.00307 0.00304 1.44283 A73 2.23979 0.00053 0.00000 0.01851 0.01859 2.25838 A74 0.72382 0.00035 0.00000 0.00915 0.00918 0.73300 A75 2.07545 0.00063 0.00000 0.02367 0.02369 2.09914 A76 1.48245 0.00011 0.00000 0.00491 0.00489 1.48735 A77 2.15937 0.00037 0.00000 0.01405 0.01412 2.17349 A78 1.40842 0.00027 0.00000 0.01215 0.01213 1.42055 A79 1.51048 0.00017 0.00000 0.00925 0.00924 1.51972 A80 2.09041 -0.00008 0.00000 -0.00232 -0.00261 2.08780 A81 2.09521 -0.00019 0.00000 -0.00810 -0.00823 2.08698 A82 2.00723 -0.00010 0.00000 -0.00643 -0.00679 2.00045 D1 -0.25111 -0.00049 0.00000 -0.02221 -0.02217 -0.27327 D2 -2.92682 0.00045 0.00000 0.02000 0.01997 -2.90684 D3 2.02397 0.00008 0.00000 -0.00054 -0.00054 2.02343 D4 1.62641 -0.00012 0.00000 -0.00426 -0.00428 1.62212 D5 -3.11883 -0.00012 0.00000 -0.00180 -0.00177 -3.12060 D6 0.48864 0.00082 0.00000 0.04040 0.04036 0.52901 D7 -0.84375 0.00045 0.00000 0.01987 0.01986 -0.82390 D8 -1.24132 0.00025 0.00000 0.01615 0.01611 -1.22521 D9 -2.27533 -0.00057 0.00000 -0.02158 -0.02154 -2.29687 D10 1.33215 0.00037 0.00000 0.02063 0.02060 1.35275 D11 -0.00025 0.00000 0.00000 0.00009 0.00009 -0.00016 D12 -0.39782 -0.00021 0.00000 -0.00362 -0.00366 -0.40147 D13 -1.93367 -0.00041 0.00000 -0.01728 -0.01723 -1.95089 D14 1.67381 0.00053 0.00000 0.02493 0.02491 1.69872 D15 0.34141 0.00015 0.00000 0.00439 0.00440 0.34581 D16 -0.05615 -0.00005 0.00000 0.00068 0.00065 -0.05550 D17 2.92555 -0.00045 0.00000 -0.01995 -0.01992 2.90563 D18 0.25034 0.00049 0.00000 0.02222 0.02218 0.27253 D19 -2.02419 -0.00008 0.00000 0.00056 0.00055 -2.02364 D20 -1.62843 0.00013 0.00000 0.00432 0.00435 -1.62408 D21 -0.48991 -0.00082 0.00000 -0.04036 -0.04032 -0.53023 D22 3.11807 0.00012 0.00000 0.00181 0.00178 3.11986 D23 0.84354 -0.00045 0.00000 -0.01985 -0.01984 0.82370 D24 1.23930 -0.00024 0.00000 -0.01609 -0.01605 1.22325 D25 -1.33402 -0.00037 0.00000 -0.02055 -0.02052 -1.35455 D26 2.27396 0.00057 0.00000 0.02162 0.02158 2.29554 D27 -0.00058 0.00001 0.00000 -0.00005 -0.00005 -0.00062 D28 0.39518 0.00021 0.00000 0.00371 0.00375 0.39893 D29 -1.67608 -0.00052 0.00000 -0.02485 -0.02483 -1.70091 D30 1.93190 0.00042 0.00000 0.01732 0.01727 1.94918 D31 -0.34263 -0.00015 0.00000 -0.00435 -0.00436 -0.34698 D32 0.05313 0.00006 0.00000 -0.00059 -0.00056 0.05257 D33 -1.45190 0.00013 0.00000 0.00433 0.00435 -1.44755 D34 -2.46695 0.00005 0.00000 0.00282 0.00284 -2.46412 D35 2.14981 0.00005 0.00000 -0.00102 -0.00103 2.14878 D36 -1.99222 -0.00002 0.00000 -0.00256 -0.00259 -1.99481 D37 2.68263 0.00007 0.00000 0.00543 0.00546 2.68809 D38 1.66758 -0.00001 0.00000 0.00392 0.00395 1.67153 D39 0.00116 -0.00001 0.00000 0.00008 0.00008 0.00124 D40 2.14232 -0.00008 0.00000 -0.00146 -0.00148 2.14084 D41 3.09561 0.00001 0.00000 0.00102 0.00100 3.09661 D42 2.08055 -0.00008 0.00000 -0.00049 -0.00051 2.08004 D43 0.41414 -0.00008 0.00000 -0.00433 -0.00438 0.40975 D44 2.55529 -0.00015 0.00000 -0.00587 -0.00594 2.54935 D45 -2.73277 0.00004 0.00000 0.00186 0.00184 -2.73094 D46 2.53536 -0.00004 0.00000 0.00035 0.00032 2.53568 D47 0.86894 -0.00004 0.00000 -0.00350 -0.00355 0.86540 D48 3.01010 -0.00011 0.00000 -0.00504 -0.00511 3.00499 D49 2.46625 -0.00004 0.00000 -0.00279 -0.00280 2.46345 D50 1.45122 -0.00013 0.00000 -0.00430 -0.00431 1.44691 D51 -2.14822 -0.00005 0.00000 0.00094 0.00095 -2.14727 D52 1.99417 0.00002 0.00000 0.00254 0.00257 1.99674 D53 -1.66820 0.00001 0.00000 -0.00392 -0.00394 -1.67214 D54 -2.68323 -0.00008 0.00000 -0.00543 -0.00545 -2.68869 D55 0.00051 0.00000 0.00000 -0.00019 -0.00019 0.00032 D56 -2.14029 0.00008 0.00000 0.00140 0.00143 -2.13886 D57 -2.08286 0.00008 0.00000 0.00062 0.00064 -2.08222 D58 -3.09789 0.00000 0.00000 -0.00089 -0.00087 -3.09876 D59 -0.41414 0.00008 0.00000 0.00434 0.00439 -0.40975 D60 -2.55494 0.00015 0.00000 0.00594 0.00601 -2.54894 D61 -2.53770 0.00005 0.00000 -0.00025 -0.00023 -2.53793 D62 2.73045 -0.00004 0.00000 -0.00176 -0.00174 2.72872 D63 -0.86899 0.00004 0.00000 0.00348 0.00353 -0.86546 D64 -3.00979 0.00011 0.00000 0.00507 0.00514 -3.00464 D65 0.41376 -0.00007 0.00000 -0.00449 -0.00454 0.40922 D66 0.86847 -0.00004 0.00000 -0.00379 -0.00384 0.86462 D67 2.14908 0.00005 0.00000 -0.00124 -0.00125 2.14784 D68 0.00051 0.00000 0.00000 -0.00019 -0.00019 0.00032 D69 2.55536 -0.00015 0.00000 -0.00580 -0.00587 2.54950 D70 3.01006 -0.00012 0.00000 -0.00510 -0.00517 3.00489 D71 -1.99250 -0.00003 0.00000 -0.00254 -0.00257 -1.99508 D72 2.14211 -0.00007 0.00000 -0.00150 -0.00152 2.14059 D73 3.09549 0.00001 0.00000 0.00095 0.00093 3.09642 D74 -2.73300 0.00004 0.00000 0.00165 0.00163 -2.73137 D75 -1.45238 0.00013 0.00000 0.00421 0.00422 -1.44816 D76 2.68223 0.00008 0.00000 0.00525 0.00528 2.68751 D77 2.08080 -0.00009 0.00000 -0.00087 -0.00089 2.07990 D78 2.53550 -0.00006 0.00000 -0.00017 -0.00020 2.53530 D79 -2.46707 0.00003 0.00000 0.00239 0.00240 -2.46467 D80 1.66754 -0.00002 0.00000 0.00343 0.00346 1.67100 D81 -2.01908 -0.00008 0.00000 0.00022 0.00015 -2.01892 D82 -0.94634 0.00033 0.00000 0.01101 0.01119 -0.93515 D83 -0.41378 0.00007 0.00000 0.00450 0.00455 -0.40923 D84 -0.86869 0.00004 0.00000 0.00380 0.00385 -0.86484 D85 -2.14744 -0.00006 0.00000 0.00113 0.00114 -2.14630 D86 0.00116 -0.00001 0.00000 0.00008 0.00008 0.00124 D87 -2.55466 0.00015 0.00000 0.00584 0.00590 -2.54875 D88 -3.00957 0.00012 0.00000 0.00513 0.00520 -3.00436 D89 1.99486 0.00002 0.00000 0.00247 0.00250 1.99737 D90 -2.13972 0.00007 0.00000 0.00142 0.00144 -2.13828 D91 -2.08255 0.00009 0.00000 0.00091 0.00093 -2.08161 D92 -2.53746 0.00006 0.00000 0.00021 0.00023 -2.53722 D93 2.46697 -0.00003 0.00000 -0.00246 -0.00247 2.46451 D94 -1.66761 0.00001 0.00000 -0.00351 -0.00353 -1.67114 D95 -3.09768 0.00000 0.00000 -0.00083 -0.00081 -3.09849 D96 2.73059 -0.00004 0.00000 -0.00154 -0.00151 2.72908 D97 1.45184 -0.00013 0.00000 -0.00420 -0.00421 1.44762 D98 -2.68274 -0.00008 0.00000 -0.00525 -0.00528 -2.68802 D99 2.01746 0.00007 0.00000 -0.00021 -0.00014 2.01732 D100 0.94790 -0.00034 0.00000 -0.01110 -0.01128 0.93662 D101 -0.00058 0.00001 0.00000 -0.00005 -0.00005 -0.00062 D102 -0.39812 -0.00019 0.00000 -0.00379 -0.00382 -0.40194 D103 -2.27500 -0.00056 0.00000 -0.02160 -0.02156 -2.29656 D104 1.33295 0.00037 0.00000 0.02077 0.02073 1.35368 D105 0.34103 0.00015 0.00000 0.00411 0.00412 0.34515 D106 -0.05652 -0.00004 0.00000 0.00038 0.00035 -0.05616 D107 -1.93340 -0.00041 0.00000 -0.01744 -0.01739 -1.95079 D108 1.67455 0.00052 0.00000 0.02493 0.02490 1.69945 D109 2.02302 0.00008 0.00000 -0.00069 -0.00069 2.02234 D110 1.62548 -0.00011 0.00000 -0.00443 -0.00446 1.62102 D111 -0.25140 -0.00048 0.00000 -0.02225 -0.02220 -0.27360 D112 -2.92664 0.00045 0.00000 0.02012 0.02009 -2.90655 D113 -0.84464 0.00045 0.00000 0.01944 0.01943 -0.82521 D114 -1.24219 0.00026 0.00000 0.01570 0.01566 -1.22653 D115 -3.11907 -0.00011 0.00000 -0.00211 -0.00208 -3.12115 D116 0.48888 0.00082 0.00000 0.04025 0.04021 0.52909 D117 -0.00025 0.00000 0.00000 0.00009 0.00009 -0.00016 D118 0.39550 0.00019 0.00000 0.00387 0.00390 0.39940 D119 -1.33388 -0.00037 0.00000 -0.02081 -0.02078 -1.35466 D120 2.27347 0.00057 0.00000 0.02168 0.02164 2.29511 D121 -0.34237 -0.00015 0.00000 -0.00406 -0.00406 -0.34643 D122 0.05338 0.00004 0.00000 -0.00027 -0.00025 0.05313 D123 -1.67599 -0.00052 0.00000 -0.02496 -0.02493 -1.70092 D124 1.93136 0.00042 0.00000 0.01753 0.01749 1.94884 D125 -2.02310 -0.00008 0.00000 0.00069 0.00068 -2.02241 D126 -1.62735 0.00011 0.00000 0.00447 0.00450 -1.62285 D127 2.92646 -0.00045 0.00000 -0.02022 -0.02018 2.90628 D128 0.25063 0.00049 0.00000 0.02228 0.02223 0.27286 D129 0.84455 -0.00045 0.00000 -0.01944 -0.01943 0.82511 D130 1.24030 -0.00026 0.00000 -0.01566 -0.01562 1.22467 D131 -0.48908 -0.00082 0.00000 -0.04035 -0.04030 -0.52938 D132 3.11827 0.00012 0.00000 0.00215 0.00211 3.12039 Item Value Threshold Converged? Maximum Force 0.002327 0.000450 NO RMS Force 0.000462 0.000300 NO Maximum Displacement 0.050870 0.001800 NO RMS Displacement 0.008526 0.001200 NO Predicted change in Energy=-2.043839D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.426149 -0.001343 0.304414 2 1 0 1.790295 -0.002145 1.316183 3 6 0 1.042290 -1.208266 -0.250489 4 1 0 1.342011 -2.127187 0.219076 5 1 0 0.883033 -1.279481 -1.309578 6 6 0 1.044602 1.206875 -0.249433 7 1 0 0.886539 1.279764 -1.308595 8 1 0 1.345620 2.124691 0.221500 9 6 0 -1.425465 0.000916 -0.304790 10 1 0 -1.788438 0.000721 -1.317046 11 6 0 -1.044427 -1.206678 0.250565 12 1 0 -1.345514 -2.125036 -0.219198 13 1 0 -0.887010 -1.277381 1.310011 14 6 0 -1.042617 1.208408 0.249641 15 1 0 -0.885383 1.279669 1.309055 16 1 0 -1.341754 2.126806 -0.221251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075304 0.000000 3 C 1.382725 2.113930 0.000000 4 H 2.129219 2.433187 1.074588 0.000000 5 H 2.129221 3.057667 1.073360 1.807221 0.000000 6 C 1.382792 2.113987 2.415143 3.379929 2.707762 7 H 2.129368 3.057699 2.708162 3.761455 2.559247 8 H 2.129173 2.433002 3.379850 4.251879 3.761193 9 C 2.915962 3.601204 2.748614 3.530181 2.824566 10 H 3.600375 4.443111 3.257639 4.085018 2.962385 11 C 2.749450 3.259155 2.146030 2.558010 2.480816 12 H 3.530772 4.086240 2.557939 2.723027 2.621127 13 H 2.826694 2.965506 2.482364 2.623135 3.161534 14 C 2.749782 3.260114 3.230678 4.100436 3.511250 15 H 2.827273 2.966876 3.512538 4.213787 4.066175 16 H 3.530811 4.087282 4.099662 5.049053 4.211522 6 7 8 9 10 6 C 0.000000 7 H 1.073369 0.000000 8 H 1.074605 1.807165 0.000000 9 C 2.749296 2.826383 3.530766 0.000000 10 H 3.258944 2.965050 4.086647 1.075366 0.000000 11 C 3.230987 3.513119 4.100145 1.382712 2.113947 12 H 4.100633 4.214440 5.049415 2.129175 2.433165 13 H 3.512053 4.067132 4.212313 2.128745 3.057376 14 C 2.146056 2.480893 2.558132 1.382752 2.114064 15 H 2.481738 3.160980 2.621871 2.128707 3.057388 16 H 2.557687 2.620131 2.723602 2.129177 2.433214 11 12 13 14 15 11 C 0.000000 12 H 1.074575 0.000000 13 H 1.073407 1.807547 0.000000 14 C 2.415087 3.379853 2.706981 0.000000 15 H 2.706957 3.760225 2.557051 1.073387 0.000000 16 H 3.379812 4.251844 3.760325 1.074559 1.807693 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 -1.427251 -0.001450 -0.298941 2 1 0 -1.795283 -0.002276 -1.309304 3 6 0 -1.041170 -1.208346 0.254477 4 1 0 -1.342621 -2.127287 -0.213938 5 1 0 -0.877839 -1.279553 1.312945 6 6 0 -1.043673 1.206795 0.253442 7 1 0 -0.881548 1.279691 1.311989 8 1 0 -1.346569 2.124590 -0.216326 9 6 0 1.426681 0.001027 0.299302 10 1 0 1.793541 0.000856 1.310157 11 6 0 1.043607 -1.206593 -0.254591 12 1 0 1.346567 -2.124930 0.214008 13 1 0 0.882125 -1.277304 -1.313424 14 6 0 1.041612 1.208493 -0.253647 15 1 0 0.880304 1.279746 -1.312449 16 1 0 1.342485 2.126911 0.216097 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5682030 3.7777695 2.3752997 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9849949771 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.617175268 A.U. after 11 cycles Convg = 0.7378D-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 0.000692296 0.000039137 -0.000506780 2 1 0.000142264 -0.000000924 0.000451642 3 6 -0.007870347 -0.000507902 0.002233890 4 1 -0.000356171 -0.000287316 0.000145740 5 1 -0.000388540 0.000291804 0.000105718 6 6 -0.007849535 0.000481298 0.002224776 7 1 -0.000414274 -0.000315245 0.000111251 8 1 -0.000359619 0.000283832 0.000138102 9 6 -0.000814369 0.000036275 0.000383044 10 1 -0.000131726 0.000007661 -0.000418573 11 6 0.007828977 -0.000386193 -0.002181934 12 1 0.000376172 -0.000302991 -0.000123037 13 1 0.000475903 0.000208256 -0.000145132 14 6 0.007874334 0.000325427 -0.002192240 15 1 0.000445602 -0.000186950 -0.000131547 16 1 0.000349032 0.000313830 -0.000094918 ------------------------------------------------------------------- Cartesian Forces: Max 0.007874334 RMS 0.002376457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001750782 RMS 0.000360800 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 --- -0.02320 0.00547 0.01777 0.01872 0.02061 Eigenvalues --- 0.02492 0.03325 0.03786 0.03822 0.03953 Eigenvalues --- 0.04164 0.04202 0.04438 0.04932 0.04940 Eigenvalues --- 0.04967 0.05136 0.05663 0.05905 0.06190 Eigenvalues --- 0.06618 0.06642 0.06732 0.09517 0.09959 Eigenvalues --- 0.10322 0.10425 0.12444 0.25148 0.25346 Eigenvalues --- 0.25466 0.26572 0.27524 0.28018 0.28535 Eigenvalues --- 0.28642 0.32053 0.32616 0.32935 0.33395 Eigenvalues --- 0.36483 0.36487 Eigenvectors required to have negative eigenvalues: R20 R11 R25 R14 R22 1 -0.31229 0.31217 -0.23738 0.23715 -0.23643 R12 R24 R16 R21 R13 1 0.23627 -0.16374 0.16362 -0.16101 0.16098 RFO step: Lambda0=1.371961069D-10 Lambda=-3.02404582D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.555 Iteration 1 RMS(Cart)= 0.00856368 RMS(Int)= 0.00010117 Iteration 2 RMS(Cart)= 0.00007258 RMS(Int)= 0.00006732 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006732 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03203 0.00047 0.00000 0.00071 0.00071 2.03274 R2 2.61297 0.00078 0.00000 0.00470 0.00458 2.61755 R3 2.61310 0.00075 0.00000 0.00467 0.00455 2.61765 R4 5.19571 -0.00072 0.00000 -0.06482 -0.06479 5.13092 R5 5.34168 -0.00044 0.00000 -0.03811 -0.03806 5.30362 R6 5.19633 -0.00072 0.00000 -0.06480 -0.06477 5.13156 R7 5.34277 -0.00043 0.00000 -0.03784 -0.03779 5.30498 R8 2.03068 0.00062 0.00000 0.00132 0.00125 2.03193 R9 2.02836 0.00031 0.00000 0.00136 0.00131 2.02967 R10 5.19413 -0.00071 0.00000 -0.06496 -0.06493 5.12919 R11 4.05541 -0.00175 0.00000 -0.10055 -0.10059 3.95482 R12 4.83380 -0.00109 0.00000 -0.07464 -0.07461 4.75919 R13 4.69099 -0.00101 0.00000 -0.06483 -0.06480 4.62619 R14 4.83394 -0.00109 0.00000 -0.07442 -0.07439 4.75955 R15 5.33766 -0.00043 0.00000 -0.03864 -0.03860 5.29906 R16 4.68806 -0.00100 0.00000 -0.06528 -0.06527 4.62280 R17 2.02837 0.00031 0.00000 0.00135 0.00130 2.02967 R18 2.03071 0.00061 0.00000 0.00132 0.00125 2.03196 R19 5.19542 -0.00072 0.00000 -0.06512 -0.06510 5.13032 R20 4.05546 -0.00175 0.00000 -0.10054 -0.10058 3.95488 R21 4.68980 -0.00100 0.00000 -0.06453 -0.06450 4.62530 R22 4.83333 -0.00108 0.00000 -0.07445 -0.07442 4.75891 R23 5.34109 -0.00045 0.00000 -0.03901 -0.03896 5.30212 R24 4.68821 -0.00101 0.00000 -0.06533 -0.06531 4.62290 R25 4.83417 -0.00109 0.00000 -0.07445 -0.07443 4.75974 R26 2.03215 0.00044 0.00000 0.00068 0.00068 2.03282 R27 2.61295 0.00079 0.00000 0.00470 0.00459 2.61753 R28 2.61302 0.00077 0.00000 0.00469 0.00458 2.61760 R29 2.03065 0.00062 0.00000 0.00132 0.00124 2.03190 R30 2.02845 0.00032 0.00000 0.00132 0.00128 2.02972 R31 2.02841 0.00032 0.00000 0.00133 0.00129 2.02970 R32 2.03062 0.00062 0.00000 0.00133 0.00126 2.03188 A1 2.06117 0.00000 0.00000 -0.00063 -0.00065 2.06053 A2 2.06117 0.00000 0.00000 -0.00061 -0.00063 2.06054 A3 1.89906 0.00006 0.00000 0.00177 0.00177 1.90083 A4 1.51282 -0.00004 0.00000 -0.00186 -0.00185 1.51097 A5 1.89981 0.00006 0.00000 0.00172 0.00171 1.90152 A6 1.51363 -0.00004 0.00000 -0.00191 -0.00189 1.51174 A7 2.12389 -0.00009 0.00000 -0.00462 -0.00483 2.11907 A8 1.69791 0.00000 0.00000 -0.00404 -0.00401 1.69390 A9 1.88716 -0.00003 0.00000 -0.00511 -0.00516 1.88201 A10 1.69841 0.00000 0.00000 -0.00410 -0.00407 1.69433 A11 1.88717 -0.00003 0.00000 -0.00514 -0.00518 1.88199 A12 0.90934 0.00040 0.00000 0.01264 0.01272 0.92207 A13 1.01330 0.00036 0.00000 0.01172 0.01175 1.02505 A14 1.01336 0.00036 0.00000 0.01171 0.01174 1.02510 A15 0.93859 0.00027 0.00000 0.00869 0.00868 0.94727 A16 2.08705 -0.00006 0.00000 -0.00557 -0.00573 2.08131 A17 2.08872 -0.00020 0.00000 -0.00495 -0.00514 2.08358 A18 1.44363 0.00000 0.00000 0.00403 0.00401 1.44764 A19 2.17374 0.00039 0.00000 0.01626 0.01635 2.19009 A20 1.99963 0.00002 0.00000 -0.00582 -0.00610 1.99353 A21 2.25912 0.00033 0.00000 0.01688 0.01695 2.27607 A22 1.51931 -0.00004 0.00000 0.00607 0.00603 1.52535 A23 1.48898 0.00003 0.00000 0.00486 0.00484 1.49381 A24 1.42001 0.00014 0.00000 0.00898 0.00893 1.42894 A25 2.09799 0.00042 0.00000 0.02017 0.02023 2.11822 A26 0.82277 0.00040 0.00000 0.01176 0.01185 0.83463 A27 0.83238 0.00032 0.00000 0.01152 0.01159 0.84397 A28 0.73299 0.00035 0.00000 0.01042 0.01049 0.74348 A29 2.08885 -0.00020 0.00000 -0.00499 -0.00518 2.08367 A30 2.08685 -0.00007 0.00000 -0.00558 -0.00574 2.08111 A31 1.44315 0.00001 0.00000 0.00409 0.00407 1.44722 A32 2.17401 0.00039 0.00000 0.01625 0.01634 2.19036 A33 1.99950 0.00003 0.00000 -0.00577 -0.00605 1.99345 A34 2.09805 0.00042 0.00000 0.02012 0.02018 2.11823 A35 1.41927 0.00014 0.00000 0.00902 0.00897 1.42824 A36 2.25898 0.00032 0.00000 0.01687 0.01695 2.27593 A37 1.48829 0.00003 0.00000 0.00487 0.00484 1.49313 A38 1.52011 -0.00004 0.00000 0.00603 0.00599 1.52609 A39 0.83230 0.00032 0.00000 0.01153 0.01161 0.84390 A40 0.82268 0.00040 0.00000 0.01175 0.01184 0.83452 A41 0.73318 0.00035 0.00000 0.01037 0.01043 0.74361 A42 0.90960 0.00040 0.00000 0.01274 0.01281 0.92241 A43 1.01414 0.00035 0.00000 0.01196 0.01200 1.02614 A44 1.89817 0.00006 0.00000 0.00167 0.00167 1.89984 A45 1.69881 -0.00001 0.00000 -0.00397 -0.00395 1.69486 A46 1.01422 0.00035 0.00000 0.01197 0.01200 1.02622 A47 0.94000 0.00025 0.00000 0.00908 0.00908 0.94908 A48 1.51169 -0.00003 0.00000 -0.00202 -0.00201 1.50968 A49 1.88830 -0.00004 0.00000 -0.00479 -0.00482 1.88348 A50 1.89894 0.00006 0.00000 0.00161 0.00160 1.90054 A51 1.69856 -0.00001 0.00000 -0.00398 -0.00396 1.69461 A52 1.51264 -0.00004 0.00000 -0.00210 -0.00209 1.51055 A53 1.88850 -0.00004 0.00000 -0.00484 -0.00487 1.88363 A54 2.06114 0.00000 0.00000 -0.00049 -0.00052 2.06062 A55 2.06127 0.00000 0.00000 -0.00053 -0.00056 2.06071 A56 2.12388 -0.00010 0.00000 -0.00478 -0.00497 2.11891 A57 0.82262 0.00040 0.00000 0.01173 0.01182 0.83444 A58 0.83259 0.00031 0.00000 0.01159 0.01167 0.84426 A59 1.44307 0.00000 0.00000 0.00398 0.00396 1.44703 A60 2.25880 0.00032 0.00000 0.01671 0.01678 2.27558 A61 0.73305 0.00035 0.00000 0.01041 0.01048 0.74353 A62 2.17296 0.00039 0.00000 0.01615 0.01624 2.18919 A63 1.51925 -0.00005 0.00000 0.00597 0.00593 1.52518 A64 1.42188 0.00013 0.00000 0.00934 0.00931 1.43119 A65 1.48839 0.00003 0.00000 0.00461 0.00457 1.49297 A66 2.09998 0.00041 0.00000 0.02055 0.02062 2.12060 A67 2.08701 -0.00006 0.00000 -0.00561 -0.00576 2.08125 A68 2.08789 -0.00019 0.00000 -0.00511 -0.00533 2.08257 A69 2.00014 0.00001 0.00000 -0.00568 -0.00595 1.99419 A70 0.83258 0.00030 0.00000 0.01157 0.01165 0.84423 A71 0.82252 0.00039 0.00000 0.01172 0.01181 0.83433 A72 1.44283 0.00001 0.00000 0.00398 0.00395 1.44678 A73 2.25838 0.00032 0.00000 0.01680 0.01687 2.27525 A74 0.73300 0.00035 0.00000 0.01043 0.01049 0.74349 A75 2.09914 0.00041 0.00000 0.02071 0.02078 2.11992 A76 1.48735 0.00004 0.00000 0.00476 0.00472 1.49207 A77 2.17349 0.00039 0.00000 0.01608 0.01617 2.18965 A78 1.42055 0.00013 0.00000 0.00950 0.00947 1.43002 A79 1.51972 -0.00004 0.00000 0.00602 0.00599 1.52570 A80 2.08780 -0.00018 0.00000 -0.00504 -0.00526 2.08254 A81 2.08698 -0.00006 0.00000 -0.00564 -0.00580 2.08118 A82 2.00045 0.00000 0.00000 -0.00579 -0.00606 1.99439 D1 -0.27327 -0.00030 0.00000 -0.02165 -0.02162 -0.29490 D2 -2.90684 0.00021 0.00000 0.01579 0.01574 -2.89110 D3 2.02343 0.00007 0.00000 -0.00069 -0.00068 2.02275 D4 1.62212 -0.00010 0.00000 -0.00433 -0.00433 1.61779 D5 -3.12060 0.00007 0.00000 0.00121 0.00120 -3.11940 D6 0.52901 0.00058 0.00000 0.03865 0.03857 0.56758 D7 -0.82390 0.00044 0.00000 0.02216 0.02214 -0.80176 D8 -1.22521 0.00027 0.00000 0.01853 0.01849 -1.20672 D9 -2.29687 -0.00037 0.00000 -0.02081 -0.02080 -2.31766 D10 1.35275 0.00014 0.00000 0.01663 0.01657 1.36932 D11 -0.00016 0.00000 0.00000 0.00014 0.00014 -0.00002 D12 -0.40147 -0.00017 0.00000 -0.00349 -0.00351 -0.40498 D13 -1.95089 -0.00024 0.00000 -0.01620 -0.01617 -1.96706 D14 1.69872 0.00027 0.00000 0.02124 0.02120 1.71992 D15 0.34581 0.00013 0.00000 0.00476 0.00477 0.35058 D16 -0.05550 -0.00004 0.00000 0.00113 0.00112 -0.05438 D17 2.90563 -0.00021 0.00000 -0.01568 -0.01564 2.88999 D18 0.27253 0.00030 0.00000 0.02171 0.02168 0.29420 D19 -2.02364 -0.00007 0.00000 0.00072 0.00071 -2.02292 D20 -1.62408 0.00010 0.00000 0.00445 0.00446 -1.61963 D21 -0.53023 -0.00058 0.00000 -0.03854 -0.03847 -0.56869 D22 3.11986 -0.00007 0.00000 -0.00115 -0.00115 3.11871 D23 0.82370 -0.00044 0.00000 -0.02213 -0.02211 0.80158 D24 1.22325 -0.00027 0.00000 -0.01841 -0.01837 1.20488 D25 -1.35455 -0.00014 0.00000 -0.01649 -0.01643 -1.37098 D26 2.29554 0.00037 0.00000 0.02090 0.02089 2.31642 D27 -0.00062 0.00000 0.00000 -0.00008 -0.00008 -0.00070 D28 0.39893 0.00017 0.00000 0.00365 0.00366 0.40259 D29 -1.70091 -0.00027 0.00000 -0.02109 -0.02104 -1.72195 D30 1.94918 0.00024 0.00000 0.01630 0.01627 1.96545 D31 -0.34698 -0.00013 0.00000 -0.00468 -0.00469 -0.35168 D32 0.05257 0.00004 0.00000 -0.00096 -0.00095 0.05162 D33 -1.44755 0.00014 0.00000 0.00462 0.00466 -1.44289 D34 -2.46412 -0.00001 0.00000 0.00144 0.00145 -2.46267 D35 2.14878 0.00002 0.00000 -0.00189 -0.00191 2.14687 D36 -1.99481 0.00007 0.00000 0.00035 0.00034 -1.99447 D37 2.68809 0.00012 0.00000 0.00665 0.00670 2.69479 D38 1.67153 -0.00003 0.00000 0.00347 0.00349 1.67502 D39 0.00124 0.00000 0.00000 0.00014 0.00013 0.00137 D40 2.14084 0.00004 0.00000 0.00237 0.00238 2.14322 D41 3.09661 0.00002 0.00000 0.00101 0.00101 3.09762 D42 2.08004 -0.00013 0.00000 -0.00217 -0.00220 2.07784 D43 0.40975 -0.00010 0.00000 -0.00550 -0.00556 0.40420 D44 2.54935 -0.00005 0.00000 -0.00326 -0.00331 2.54604 D45 -2.73094 0.00004 0.00000 0.00210 0.00211 -2.72883 D46 2.53568 -0.00011 0.00000 -0.00108 -0.00110 2.53458 D47 0.86540 -0.00008 0.00000 -0.00441 -0.00446 0.86094 D48 3.00499 -0.00003 0.00000 -0.00217 -0.00221 3.00278 D49 2.46345 0.00002 0.00000 -0.00137 -0.00138 2.46207 D50 1.44691 -0.00014 0.00000 -0.00459 -0.00463 1.44228 D51 -2.14727 -0.00002 0.00000 0.00176 0.00177 -2.14549 D52 1.99674 -0.00007 0.00000 -0.00044 -0.00044 1.99630 D53 -1.67214 0.00004 0.00000 -0.00341 -0.00344 -1.67558 D54 -2.68869 -0.00012 0.00000 -0.00663 -0.00668 -2.69537 D55 0.00032 0.00000 0.00000 -0.00028 -0.00028 0.00004 D56 -2.13886 -0.00005 0.00000 -0.00248 -0.00249 -2.14135 D57 -2.08222 0.00014 0.00000 0.00237 0.00240 -2.07982 D58 -3.09876 -0.00002 0.00000 -0.00084 -0.00085 -3.09961 D59 -0.40975 0.00010 0.00000 0.00550 0.00555 -0.40420 D60 -2.54894 0.00005 0.00000 0.00330 0.00334 -2.54559 D61 -2.53793 0.00012 0.00000 0.00126 0.00128 -2.53665 D62 2.72872 -0.00004 0.00000 -0.00195 -0.00196 2.72675 D63 -0.86546 0.00008 0.00000 0.00439 0.00443 -0.86103 D64 -3.00464 0.00003 0.00000 0.00219 0.00222 -3.00242 D65 0.40922 -0.00010 0.00000 -0.00575 -0.00580 0.40342 D66 0.86462 -0.00008 0.00000 -0.00466 -0.00471 0.85992 D67 2.14784 0.00002 0.00000 -0.00220 -0.00221 2.14562 D68 0.00032 0.00000 0.00000 -0.00028 -0.00028 0.00004 D69 2.54950 -0.00006 0.00000 -0.00332 -0.00337 2.54613 D70 3.00489 -0.00004 0.00000 -0.00224 -0.00227 3.00262 D71 -1.99508 0.00006 0.00000 0.00022 0.00022 -1.99486 D72 2.14059 0.00004 0.00000 0.00214 0.00215 2.14274 D73 3.09642 0.00001 0.00000 0.00087 0.00087 3.09728 D74 -2.73137 0.00004 0.00000 0.00195 0.00196 -2.72941 D75 -1.44816 0.00013 0.00000 0.00441 0.00445 -1.44370 D76 2.68751 0.00011 0.00000 0.00633 0.00639 2.69390 D77 2.07990 -0.00013 0.00000 -0.00235 -0.00238 2.07752 D78 2.53530 -0.00011 0.00000 -0.00127 -0.00129 2.53401 D79 -2.46467 -0.00001 0.00000 0.00120 0.00120 -2.46346 D80 1.67100 -0.00003 0.00000 0.00311 0.00314 1.67414 D81 -2.01892 -0.00014 0.00000 -0.00180 -0.00184 -2.02077 D82 -0.93515 0.00036 0.00000 0.01217 0.01232 -0.92283 D83 -0.40923 0.00010 0.00000 0.00575 0.00580 -0.40343 D84 -0.86484 0.00008 0.00000 0.00468 0.00473 -0.86012 D85 -2.14630 -0.00002 0.00000 0.00204 0.00205 -2.14424 D86 0.00124 0.00000 0.00000 0.00014 0.00013 0.00137 D87 -2.54875 0.00006 0.00000 0.00330 0.00335 -2.54540 D88 -3.00436 0.00004 0.00000 0.00224 0.00227 -3.00209 D89 1.99737 -0.00006 0.00000 -0.00041 -0.00040 1.99697 D90 -2.13828 -0.00004 0.00000 -0.00231 -0.00232 -2.14060 D91 -2.08161 0.00013 0.00000 0.00242 0.00245 -2.07916 D92 -2.53722 0.00011 0.00000 0.00135 0.00138 -2.53585 D93 2.46451 0.00001 0.00000 -0.00129 -0.00129 2.46321 D94 -1.67114 0.00002 0.00000 -0.00319 -0.00322 -1.67436 D95 -3.09849 -0.00001 0.00000 -0.00071 -0.00071 -3.09920 D96 2.72908 -0.00003 0.00000 -0.00177 -0.00178 2.72730 D97 1.44762 -0.00013 0.00000 -0.00441 -0.00445 1.44317 D98 -2.68802 -0.00012 0.00000 -0.00632 -0.00637 -2.69440 D99 2.01732 0.00014 0.00000 0.00187 0.00191 2.01923 D100 0.93662 -0.00037 0.00000 -0.01230 -0.01245 0.92417 D101 -0.00062 0.00000 0.00000 -0.00008 -0.00008 -0.00070 D102 -0.40194 -0.00017 0.00000 -0.00376 -0.00377 -0.40571 D103 -2.29656 -0.00037 0.00000 -0.02078 -0.02077 -2.31733 D104 1.35368 0.00014 0.00000 0.01666 0.01660 1.37028 D105 0.34515 0.00013 0.00000 0.00452 0.00453 0.34968 D106 -0.05616 -0.00003 0.00000 0.00084 0.00084 -0.05532 D107 -1.95079 -0.00023 0.00000 -0.01618 -0.01616 -1.96694 D108 1.69945 0.00027 0.00000 0.02126 0.02121 1.72066 D109 2.02234 0.00007 0.00000 -0.00096 -0.00095 2.02139 D110 1.62102 -0.00010 0.00000 -0.00464 -0.00464 1.61638 D111 -0.27360 -0.00030 0.00000 -0.02166 -0.02164 -0.29524 D112 -2.90655 0.00020 0.00000 0.01578 0.01573 -2.89082 D113 -0.82521 0.00045 0.00000 0.02170 0.02168 -0.80353 D114 -1.22653 0.00028 0.00000 0.01802 0.01799 -1.20854 D115 -3.12115 0.00008 0.00000 0.00099 0.00099 -3.12016 D116 0.52909 0.00058 0.00000 0.03844 0.03836 0.56745 D117 -0.00016 0.00000 0.00000 0.00014 0.00014 -0.00002 D118 0.39940 0.00017 0.00000 0.00390 0.00391 0.40331 D119 -1.35466 -0.00014 0.00000 -0.01673 -0.01667 -1.37132 D120 2.29511 0.00037 0.00000 0.02094 0.02092 2.31604 D121 -0.34643 -0.00013 0.00000 -0.00442 -0.00443 -0.35085 D122 0.05313 0.00004 0.00000 -0.00066 -0.00065 0.05248 D123 -1.70092 -0.00027 0.00000 -0.02128 -0.02124 -1.72216 D124 1.94884 0.00024 0.00000 0.01638 0.01636 1.96520 D125 -2.02241 -0.00007 0.00000 0.00095 0.00094 -2.02147 D126 -1.62285 0.00010 0.00000 0.00471 0.00471 -1.61814 D127 2.90628 -0.00021 0.00000 -0.01592 -0.01587 2.89041 D128 0.27286 0.00031 0.00000 0.02175 0.02172 0.29458 D129 0.82511 -0.00045 0.00000 -0.02170 -0.02168 0.80343 D130 1.22467 -0.00028 0.00000 -0.01794 -0.01791 1.20677 D131 -0.52938 -0.00059 0.00000 -0.03857 -0.03849 -0.56787 D132 3.12039 -0.00007 0.00000 -0.00090 -0.00090 3.11949 Item Value Threshold Converged? Maximum Force 0.001751 0.000450 NO RMS Force 0.000361 0.000300 NO Maximum Displacement 0.049559 0.001800 NO RMS Displacement 0.008560 0.001200 NO Predicted change in Energy=-1.377425D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.413818 -0.001333 0.304487 2 1 0 1.778934 -0.002106 1.316306 3 6 0 1.016106 -1.208754 -0.245601 4 1 0 1.326571 -2.126358 0.221066 5 1 0 0.870460 -1.281610 -1.307236 6 6 0 1.018385 1.207345 -0.244618 7 1 0 0.873850 1.281728 -1.306303 8 1 0 1.330168 2.123861 0.223339 9 6 0 -1.412941 0.000943 -0.305062 10 1 0 -1.776650 0.000813 -1.317434 11 6 0 -1.018203 -1.207125 0.245723 12 1 0 -1.329962 -2.124173 -0.221136 13 1 0 -0.874723 -1.279144 1.307740 14 6 0 -1.016391 1.208833 0.244898 15 1 0 -0.873193 1.281450 1.306900 16 1 0 -1.326297 2.125964 -0.223005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075681 0.000000 3 C 1.385148 2.116001 0.000000 4 H 2.128451 2.432412 1.075251 0.000000 5 H 2.128848 3.057029 1.074053 1.804811 0.000000 6 C 1.385203 2.116056 2.416100 3.380151 2.710339 7 H 2.128956 3.057038 2.710686 3.762029 2.563340 8 H 2.128387 2.432222 3.380068 4.250222 3.761811 9 C 2.891733 3.580071 2.714253 3.508154 2.804142 10 H 3.579067 4.424791 3.226665 4.064705 2.941412 11 C 2.715164 3.228343 2.092801 2.518643 2.446278 12 H 3.508712 4.065973 2.518457 2.693087 2.594491 13 H 2.806553 2.944961 2.448072 2.596985 3.143846 14 C 2.715505 3.229262 3.196304 4.075971 3.488787 15 H 2.807273 2.946419 3.490103 4.198947 4.055035 16 H 3.508828 4.067017 4.075255 5.031616 4.196768 6 7 8 9 10 6 C 0.000000 7 H 1.074056 0.000000 8 H 1.075265 1.804777 0.000000 9 C 2.714849 2.805764 3.508652 0.000000 10 H 3.227828 2.943810 4.066157 1.075724 0.000000 11 C 3.196528 3.490421 4.075637 1.385139 2.116085 12 H 4.076064 4.199350 5.031863 2.128391 2.432482 13 H 3.489456 4.055711 4.197370 2.128246 3.056682 14 C 2.092831 2.446334 2.518746 1.385173 2.116172 15 H 2.447604 3.143404 2.595874 2.128250 3.056697 16 H 2.518305 2.593631 2.693703 2.128369 2.432460 11 12 13 14 15 11 C 0.000000 12 H 1.075234 0.000000 13 H 1.074083 1.805209 0.000000 14 C 2.415958 3.380006 2.709194 0.000000 15 H 2.709267 3.760559 2.560595 1.074070 0.000000 16 H 3.379957 4.250139 3.760567 1.075223 1.805302 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 -1.416479 -0.001395 -0.291476 2 1 0 -1.790895 -0.002173 -1.299891 3 6 0 -1.013661 -1.208803 0.254911 4 1 0 -1.328364 -2.126417 -0.208890 5 1 0 -0.858244 -1.281666 1.315159 6 6 0 -1.016066 1.207295 0.253981 7 1 0 -0.861767 1.281671 1.314291 8 1 0 -1.332189 2.123802 -0.211074 9 6 0 1.415772 0.001010 0.292023 10 1 0 1.788786 0.000886 1.301004 11 6 0 1.016039 -1.207070 -0.255120 12 1 0 1.332127 -2.124109 0.208837 13 1 0 0.862791 -1.279082 -1.315773 14 6 0 1.014117 1.208888 -0.254247 15 1 0 0.861144 1.281512 -1.314884 16 1 0 1.328273 2.126029 0.210795 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5709832 3.8914788 2.4176276 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.1644712210 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.618527416 A.U. after 9 cycles Convg = 0.9643D-08 -V/T = 2.0019 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 0.001431372 0.000028341 -0.000021544 2 1 0.000133377 -0.000000411 0.000179444 3 6 -0.004655685 -0.000103290 0.001325475 4 1 -0.000583626 -0.000197020 0.000177580 5 1 -0.000462142 0.000258248 0.000318387 6 6 -0.004638567 0.000078506 0.001320455 7 1 -0.000485947 -0.000275561 0.000320566 8 1 -0.000587234 0.000197174 0.000167118 9 6 -0.001567734 0.000029298 -0.000046688 10 1 -0.000119828 0.000005154 -0.000158879 11 6 0.004595355 0.000047982 -0.001311192 12 1 0.000604132 -0.000220633 -0.000144259 13 1 0.000572203 0.000154714 -0.000348834 14 6 0.004628507 -0.000085565 -0.001315825 15 1 0.000551158 -0.000145860 -0.000339744 16 1 0.000584660 0.000228923 -0.000122060 ------------------------------------------------------------------- Cartesian Forces: Max 0.004655685 RMS 0.001448321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001009691 RMS 0.000225658 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 --- -0.02310 0.00599 0.01762 0.01880 0.02051 Eigenvalues --- 0.02448 0.03289 0.03755 0.03779 0.03981 Eigenvalues --- 0.04179 0.04183 0.04440 0.04924 0.04940 Eigenvalues --- 0.04960 0.05165 0.05707 0.05935 0.06162 Eigenvalues --- 0.06691 0.06712 0.06763 0.09560 0.10028 Eigenvalues --- 0.10367 0.10475 0.12580 0.24950 0.25162 Eigenvalues --- 0.25232 0.26421 0.27268 0.27785 0.28270 Eigenvalues --- 0.28459 0.31917 0.32485 0.32745 0.33258 Eigenvalues --- 0.36483 0.36487 Eigenvectors required to have negative eigenvalues: R20 R11 R25 R14 R22 1 -0.31295 0.31285 -0.23711 0.23690 -0.23614 R12 R24 R16 R21 R13 1 0.23600 -0.16373 0.16364 -0.16102 0.16100 RFO step: Lambda0=1.001780603D-10 Lambda=-1.32980731D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.776 Iteration 1 RMS(Cart)= 0.00869234 RMS(Int)= 0.00009999 Iteration 2 RMS(Cart)= 0.00007042 RMS(Int)= 0.00006645 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006645 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03274 0.00021 0.00000 0.00046 0.00046 2.03320 R2 2.61755 0.00042 0.00000 0.00487 0.00478 2.62233 R3 2.61765 0.00040 0.00000 0.00483 0.00474 2.62240 R4 5.13092 -0.00027 0.00000 -0.05994 -0.05992 5.07100 R5 5.30362 -0.00030 0.00000 -0.04024 -0.04018 5.26344 R6 5.13156 -0.00028 0.00000 -0.05993 -0.05992 5.07164 R7 5.30498 -0.00029 0.00000 -0.04003 -0.03997 5.26501 R8 2.03193 0.00035 0.00000 0.00080 0.00071 2.03264 R9 2.02967 0.00009 0.00000 0.00079 0.00071 2.03038 R10 5.12919 -0.00025 0.00000 -0.05983 -0.05982 5.06937 R11 3.95482 -0.00101 0.00000 -0.09871 -0.09876 3.85606 R12 4.75919 -0.00076 0.00000 -0.07616 -0.07613 4.68307 R13 4.62619 -0.00078 0.00000 -0.06940 -0.06937 4.55682 R14 4.75955 -0.00074 0.00000 -0.07573 -0.07571 4.68384 R15 5.29906 -0.00029 0.00000 -0.04033 -0.04027 5.25879 R16 4.62280 -0.00075 0.00000 -0.06931 -0.06928 4.55351 R17 2.02967 0.00009 0.00000 0.00078 0.00071 2.03038 R18 2.03196 0.00035 0.00000 0.00079 0.00070 2.03265 R19 5.13032 -0.00026 0.00000 -0.06009 -0.06008 5.07024 R20 3.95488 -0.00101 0.00000 -0.09872 -0.09877 3.85610 R21 4.62530 -0.00077 0.00000 -0.06908 -0.06905 4.55625 R22 4.75891 -0.00075 0.00000 -0.07594 -0.07591 4.68300 R23 5.30212 -0.00030 0.00000 -0.04095 -0.04089 5.26124 R24 4.62290 -0.00075 0.00000 -0.06943 -0.06940 4.55350 R25 4.75974 -0.00075 0.00000 -0.07582 -0.07580 4.68394 R26 2.03282 0.00019 0.00000 0.00040 0.00040 2.03323 R27 2.61753 0.00041 0.00000 0.00483 0.00475 2.62228 R28 2.61760 0.00040 0.00000 0.00480 0.00472 2.62232 R29 2.03190 0.00036 0.00000 0.00083 0.00073 2.03263 R30 2.02972 0.00012 0.00000 0.00075 0.00068 2.03040 R31 2.02970 0.00012 0.00000 0.00076 0.00069 2.03039 R32 2.03188 0.00036 0.00000 0.00085 0.00074 2.03262 A1 2.06053 0.00005 0.00000 -0.00024 -0.00027 2.06026 A2 2.06054 0.00005 0.00000 -0.00021 -0.00024 2.06030 A3 1.90083 0.00008 0.00000 0.00248 0.00248 1.90331 A4 1.51097 0.00004 0.00000 -0.00105 -0.00104 1.50993 A5 1.90152 0.00008 0.00000 0.00240 0.00240 1.90392 A6 1.51174 0.00004 0.00000 -0.00112 -0.00111 1.51063 A7 2.11907 -0.00020 0.00000 -0.00650 -0.00674 2.11233 A8 1.69390 -0.00013 0.00000 -0.00590 -0.00589 1.68801 A9 1.88201 -0.00013 0.00000 -0.00690 -0.00694 1.87506 A10 1.69433 -0.00013 0.00000 -0.00599 -0.00598 1.68835 A11 1.88199 -0.00012 0.00000 -0.00694 -0.00698 1.87502 A12 0.92207 0.00015 0.00000 0.01158 0.01163 0.93369 A13 1.02505 0.00015 0.00000 0.01091 0.01094 1.03598 A14 1.02510 0.00015 0.00000 0.01091 0.01093 1.03603 A15 0.94727 0.00013 0.00000 0.00813 0.00812 0.95539 A16 2.08131 -0.00007 0.00000 -0.00490 -0.00507 2.07625 A17 2.08358 -0.00009 0.00000 -0.00577 -0.00592 2.07766 A18 1.44764 0.00013 0.00000 0.00589 0.00588 1.45353 A19 2.19009 0.00033 0.00000 0.01817 0.01829 2.20838 A20 1.99353 0.00005 0.00000 -0.00521 -0.00543 1.98810 A21 2.27607 0.00008 0.00000 0.01465 0.01471 2.29078 A22 1.52535 -0.00011 0.00000 0.00338 0.00333 1.52868 A23 1.49381 -0.00006 0.00000 0.00360 0.00355 1.49736 A24 1.42894 0.00001 0.00000 0.00664 0.00658 1.43553 A25 2.11822 0.00018 0.00000 0.01777 0.01785 2.13608 A26 0.83463 0.00021 0.00000 0.01180 0.01189 0.84652 A27 0.84397 0.00018 0.00000 0.01139 0.01147 0.85544 A28 0.74348 0.00022 0.00000 0.01109 0.01118 0.75465 A29 2.08367 -0.00009 0.00000 -0.00582 -0.00596 2.07771 A30 2.08111 -0.00008 0.00000 -0.00488 -0.00505 2.07606 A31 1.44722 0.00014 0.00000 0.00599 0.00598 1.45320 A32 2.19036 0.00033 0.00000 0.01817 0.01829 2.20865 A33 1.99345 0.00005 0.00000 -0.00516 -0.00537 1.98808 A34 2.11823 0.00017 0.00000 0.01769 0.01777 2.13600 A35 1.42824 0.00001 0.00000 0.00668 0.00663 1.43487 A36 2.27593 0.00008 0.00000 0.01465 0.01470 2.29063 A37 1.49313 -0.00006 0.00000 0.00363 0.00359 1.49672 A38 1.52609 -0.00011 0.00000 0.00328 0.00324 1.52933 A39 0.84390 0.00018 0.00000 0.01140 0.01149 0.85539 A40 0.83452 0.00021 0.00000 0.01180 0.01189 0.84641 A41 0.74361 0.00022 0.00000 0.01102 0.01111 0.75472 A42 0.92241 0.00015 0.00000 0.01165 0.01169 0.93410 A43 1.02614 0.00013 0.00000 0.01095 0.01098 1.03712 A44 1.89984 0.00008 0.00000 0.00236 0.00236 1.90221 A45 1.69486 -0.00014 0.00000 -0.00593 -0.00592 1.68894 A46 1.02622 0.00013 0.00000 0.01095 0.01097 1.03720 A47 0.94908 0.00009 0.00000 0.00810 0.00811 0.95719 A48 1.50968 0.00004 0.00000 -0.00120 -0.00119 1.50849 A49 1.88348 -0.00015 0.00000 -0.00685 -0.00689 1.87660 A50 1.90054 0.00008 0.00000 0.00227 0.00227 1.90281 A51 1.69461 -0.00014 0.00000 -0.00593 -0.00592 1.68868 A52 1.51055 0.00004 0.00000 -0.00132 -0.00131 1.50924 A53 1.88363 -0.00015 0.00000 -0.00691 -0.00694 1.87669 A54 2.06062 0.00006 0.00000 -0.00015 -0.00018 2.06044 A55 2.06071 0.00006 0.00000 -0.00017 -0.00020 2.06051 A56 2.11891 -0.00021 0.00000 -0.00664 -0.00687 2.11204 A57 0.83444 0.00021 0.00000 0.01177 0.01186 0.84630 A58 0.84426 0.00016 0.00000 0.01134 0.01143 0.85569 A59 1.44703 0.00014 0.00000 0.00593 0.00592 1.45295 A60 2.27558 0.00008 0.00000 0.01440 0.01445 2.29003 A61 0.74353 0.00022 0.00000 0.01110 0.01119 0.75471 A62 2.18919 0.00033 0.00000 0.01815 0.01827 2.20746 A63 1.52518 -0.00012 0.00000 0.00317 0.00313 1.52831 A64 1.43119 -0.00003 0.00000 0.00657 0.00653 1.43772 A65 1.49297 -0.00005 0.00000 0.00342 0.00337 1.49634 A66 2.12060 0.00015 0.00000 0.01777 0.01786 2.13846 A67 2.08125 -0.00007 0.00000 -0.00487 -0.00503 2.07622 A68 2.08257 -0.00004 0.00000 -0.00551 -0.00567 2.07689 A69 1.99419 0.00001 0.00000 -0.00541 -0.00561 1.98858 A70 0.84423 0.00016 0.00000 0.01133 0.01142 0.85564 A71 0.83433 0.00021 0.00000 0.01177 0.01185 0.84619 A72 1.44678 0.00014 0.00000 0.00594 0.00593 1.45271 A73 2.27525 0.00008 0.00000 0.01452 0.01458 2.28983 A74 0.74349 0.00022 0.00000 0.01113 0.01122 0.75470 A75 2.11992 0.00015 0.00000 0.01798 0.01807 2.13798 A76 1.49207 -0.00004 0.00000 0.00362 0.00357 1.49564 A77 2.18965 0.00033 0.00000 0.01806 0.01817 2.20782 A78 1.43002 -0.00003 0.00000 0.00679 0.00675 1.43677 A79 1.52570 -0.00011 0.00000 0.00321 0.00317 1.52888 A80 2.08254 -0.00003 0.00000 -0.00545 -0.00562 2.07692 A81 2.08118 -0.00008 0.00000 -0.00490 -0.00506 2.07611 A82 1.99439 0.00000 0.00000 -0.00553 -0.00573 1.98866 D1 -0.29490 -0.00013 0.00000 -0.02061 -0.02059 -0.31549 D2 -2.89110 0.00008 0.00000 0.01287 0.01282 -2.87828 D3 2.02275 0.00003 0.00000 -0.00094 -0.00093 2.02182 D4 1.61779 -0.00009 0.00000 -0.00483 -0.00484 1.61295 D5 -3.11940 0.00019 0.00000 0.00428 0.00423 -3.11517 D6 0.56758 0.00040 0.00000 0.03775 0.03765 0.60523 D7 -0.80176 0.00035 0.00000 0.02395 0.02389 -0.77786 D8 -1.20672 0.00023 0.00000 0.02005 0.01999 -1.18673 D9 -2.31766 -0.00016 0.00000 -0.01954 -0.01954 -2.33720 D10 1.36932 0.00005 0.00000 0.01393 0.01388 1.38320 D11 -0.00002 0.00000 0.00000 0.00012 0.00012 0.00010 D12 -0.40498 -0.00012 0.00000 -0.00377 -0.00378 -0.40876 D13 -1.96706 -0.00012 0.00000 -0.01525 -0.01523 -1.98229 D14 1.71992 0.00009 0.00000 0.01822 0.01818 1.73810 D15 0.35058 0.00004 0.00000 0.00441 0.00443 0.35501 D16 -0.05438 -0.00008 0.00000 0.00052 0.00052 -0.05385 D17 2.88999 -0.00008 0.00000 -0.01267 -0.01262 2.87737 D18 0.29420 0.00013 0.00000 0.02071 0.02070 0.31490 D19 -2.02292 -0.00003 0.00000 0.00099 0.00098 -2.02194 D20 -1.61963 0.00009 0.00000 0.00505 0.00506 -1.61457 D21 -0.56869 -0.00040 0.00000 -0.03756 -0.03745 -0.60615 D22 3.11871 -0.00019 0.00000 -0.00418 -0.00414 3.11457 D23 0.80158 -0.00035 0.00000 -0.02390 -0.02385 0.77773 D24 1.20488 -0.00023 0.00000 -0.01984 -0.01977 1.18510 D25 -1.37098 -0.00005 0.00000 -0.01368 -0.01363 -1.38461 D26 2.31642 0.00016 0.00000 0.01969 0.01969 2.33611 D27 -0.00070 0.00000 0.00000 -0.00003 -0.00003 -0.00073 D28 0.40259 0.00012 0.00000 0.00404 0.00405 0.40664 D29 -1.72195 -0.00009 0.00000 -0.01794 -0.01790 -1.73985 D30 1.96545 0.00012 0.00000 0.01544 0.01541 1.98086 D31 -0.35168 -0.00004 0.00000 -0.00429 -0.00430 -0.35598 D32 0.05162 0.00009 0.00000 -0.00022 -0.00022 0.05139 D33 -1.44289 0.00009 0.00000 0.00470 0.00477 -1.43813 D34 -2.46267 -0.00004 0.00000 0.00038 0.00039 -2.46228 D35 2.14687 0.00002 0.00000 -0.00221 -0.00224 2.14463 D36 -1.99447 0.00008 0.00000 0.00237 0.00239 -1.99208 D37 2.69479 0.00007 0.00000 0.00695 0.00704 2.70184 D38 1.67502 -0.00007 0.00000 0.00262 0.00266 1.67768 D39 0.00137 0.00000 0.00000 0.00003 0.00003 0.00141 D40 2.14322 0.00006 0.00000 0.00462 0.00467 2.14789 D41 3.09762 0.00001 0.00000 0.00090 0.00093 3.09855 D42 2.07784 -0.00012 0.00000 -0.00342 -0.00345 2.07439 D43 0.40420 -0.00005 0.00000 -0.00601 -0.00608 0.39812 D44 2.54604 0.00001 0.00000 -0.00142 -0.00145 2.54460 D45 -2.72883 0.00002 0.00000 0.00213 0.00216 -2.72667 D46 2.53458 -0.00011 0.00000 -0.00220 -0.00222 2.53236 D47 0.86094 -0.00004 0.00000 -0.00479 -0.00485 0.85609 D48 3.00278 0.00002 0.00000 -0.00020 -0.00022 3.00257 D49 2.46207 0.00004 0.00000 -0.00025 -0.00026 2.46181 D50 1.44228 -0.00009 0.00000 -0.00462 -0.00469 1.43759 D51 -2.14549 -0.00003 0.00000 0.00203 0.00206 -2.14344 D52 1.99630 -0.00009 0.00000 -0.00254 -0.00255 1.99374 D53 -1.67558 0.00007 0.00000 -0.00252 -0.00256 -1.67814 D54 -2.69537 -0.00007 0.00000 -0.00690 -0.00699 -2.70235 D55 0.00004 0.00000 0.00000 -0.00024 -0.00024 -0.00020 D56 -2.14135 -0.00006 0.00000 -0.00481 -0.00485 -2.14621 D57 -2.07982 0.00012 0.00000 0.00373 0.00376 -2.07606 D58 -3.09961 -0.00001 0.00000 -0.00064 -0.00067 -3.10028 D59 -0.40420 0.00005 0.00000 0.00601 0.00608 -0.39812 D60 -2.54559 -0.00001 0.00000 0.00144 0.00147 -2.54413 D61 -2.53665 0.00011 0.00000 0.00249 0.00251 -2.53414 D62 2.72675 -0.00002 0.00000 -0.00188 -0.00192 2.72483 D63 -0.86103 0.00004 0.00000 0.00477 0.00483 -0.85620 D64 -3.00242 -0.00002 0.00000 0.00020 0.00021 -3.00221 D65 0.40342 -0.00006 0.00000 -0.00618 -0.00625 0.39718 D66 0.85992 -0.00004 0.00000 -0.00487 -0.00493 0.85498 D67 2.14562 0.00002 0.00000 -0.00245 -0.00248 2.14314 D68 0.00004 0.00000 0.00000 -0.00024 -0.00024 -0.00020 D69 2.54613 0.00000 0.00000 -0.00153 -0.00156 2.54457 D70 3.00262 0.00001 0.00000 -0.00023 -0.00025 3.00237 D71 -1.99486 0.00008 0.00000 0.00219 0.00220 -1.99265 D72 2.14274 0.00005 0.00000 0.00440 0.00445 2.14719 D73 3.09728 0.00001 0.00000 0.00081 0.00084 3.09812 D74 -2.72941 0.00003 0.00000 0.00212 0.00215 -2.72726 D75 -1.44370 0.00009 0.00000 0.00454 0.00460 -1.43910 D76 2.69390 0.00006 0.00000 0.00675 0.00685 2.70074 D77 2.07752 -0.00011 0.00000 -0.00346 -0.00349 2.07403 D78 2.53401 -0.00010 0.00000 -0.00215 -0.00218 2.53183 D79 -2.46346 -0.00003 0.00000 0.00027 0.00027 -2.46319 D80 1.67414 -0.00006 0.00000 0.00248 0.00251 1.67665 D81 -2.02077 -0.00013 0.00000 -0.00340 -0.00343 -2.02419 D82 -0.92283 0.00025 0.00000 0.01276 0.01288 -0.90994 D83 -0.40343 0.00005 0.00000 0.00618 0.00625 -0.39718 D84 -0.86012 0.00004 0.00000 0.00491 0.00497 -0.85515 D85 -2.14424 -0.00003 0.00000 0.00225 0.00228 -2.14196 D86 0.00137 0.00000 0.00000 0.00003 0.00003 0.00141 D87 -2.54540 0.00000 0.00000 0.00145 0.00147 -2.54393 D88 -3.00209 -0.00001 0.00000 0.00018 0.00020 -3.00189 D89 1.99697 -0.00008 0.00000 -0.00248 -0.00249 1.99448 D90 -2.14060 -0.00006 0.00000 -0.00469 -0.00474 -2.14534 D91 -2.07916 0.00011 0.00000 0.00360 0.00363 -2.07553 D92 -2.53585 0.00010 0.00000 0.00233 0.00235 -2.53349 D93 2.46321 0.00003 0.00000 -0.00033 -0.00033 2.46288 D94 -1.67436 0.00005 0.00000 -0.00255 -0.00258 -1.67694 D95 -3.09920 -0.00001 0.00000 -0.00057 -0.00060 -3.09980 D96 2.72730 -0.00002 0.00000 -0.00184 -0.00187 2.72543 D97 1.44317 -0.00009 0.00000 -0.00450 -0.00456 1.43861 D98 -2.69440 -0.00007 0.00000 -0.00671 -0.00681 -2.70121 D99 2.01923 0.00014 0.00000 0.00356 0.00359 2.02282 D100 0.92417 -0.00025 0.00000 -0.01295 -0.01307 0.91110 D101 -0.00070 0.00000 0.00000 -0.00003 -0.00003 -0.00073 D102 -0.40571 -0.00012 0.00000 -0.00397 -0.00397 -0.40968 D103 -2.31733 -0.00016 0.00000 -0.01942 -0.01941 -2.33674 D104 1.37028 0.00005 0.00000 0.01385 0.01380 1.38408 D105 0.34968 0.00004 0.00000 0.00433 0.00434 0.35402 D106 -0.05532 -0.00008 0.00000 0.00039 0.00039 -0.05493 D107 -1.96694 -0.00012 0.00000 -0.01507 -0.01505 -1.98199 D108 1.72066 0.00009 0.00000 0.01820 0.01817 1.73883 D109 2.02139 0.00003 0.00000 -0.00123 -0.00123 2.02016 D110 1.61638 -0.00010 0.00000 -0.00517 -0.00517 1.61121 D111 -0.29524 -0.00013 0.00000 -0.02062 -0.02061 -0.31585 D112 -2.89082 0.00007 0.00000 0.01264 0.01260 -2.87822 D113 -0.80353 0.00036 0.00000 0.02369 0.02363 -0.77990 D114 -1.20854 0.00024 0.00000 0.01974 0.01968 -1.18886 D115 -3.12016 0.00020 0.00000 0.00429 0.00424 -3.11591 D116 0.56745 0.00040 0.00000 0.03756 0.03746 0.60491 D117 -0.00002 0.00000 0.00000 0.00012 0.00012 0.00010 D118 0.40331 0.00013 0.00000 0.00423 0.00423 0.40755 D119 -1.37132 -0.00005 0.00000 -0.01386 -0.01382 -1.38514 D120 2.31604 0.00016 0.00000 0.01965 0.01964 2.33568 D121 -0.35085 -0.00004 0.00000 -0.00416 -0.00417 -0.35503 D122 0.05248 0.00009 0.00000 -0.00006 -0.00006 0.05242 D123 -1.72216 -0.00009 0.00000 -0.01815 -0.01811 -1.74027 D124 1.96520 0.00012 0.00000 0.01537 0.01535 1.98055 D125 -2.02147 -0.00003 0.00000 0.00123 0.00122 -2.02025 D126 -1.61814 0.00010 0.00000 0.00533 0.00533 -1.61280 D127 2.89041 -0.00008 0.00000 -0.01276 -0.01272 2.87769 D128 0.29458 0.00013 0.00000 0.02075 0.02074 0.31532 D129 0.80343 -0.00036 0.00000 -0.02369 -0.02363 0.77980 D130 1.20677 -0.00024 0.00000 -0.01958 -0.01952 1.18725 D131 -0.56787 -0.00041 0.00000 -0.03767 -0.03757 -0.60544 D132 3.11949 -0.00020 0.00000 -0.00416 -0.00411 3.11538 Item Value Threshold Converged? Maximum Force 0.001010 0.000450 NO RMS Force 0.000226 0.000300 YES Maximum Displacement 0.048322 0.001800 NO RMS Displacement 0.008692 0.001200 NO Predicted change in Energy=-7.027396D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.403760 -0.001321 0.305316 2 1 0 1.769832 -0.002053 1.317048 3 6 0 0.990590 -1.208676 -0.239875 4 1 0 1.309301 -2.125574 0.223472 5 1 0 0.856226 -1.281947 -1.303350 6 6 0 0.992814 1.207228 -0.238998 7 1 0 0.859395 1.281820 -1.302500 8 1 0 1.312870 2.123088 0.225496 9 6 0 -1.402870 0.000995 -0.306000 10 1 0 -1.767303 0.000944 -1.318337 11 6 0 -0.992712 -1.206974 0.240040 12 1 0 -1.312539 -2.123374 -0.223514 13 1 0 -0.860512 -1.279543 1.303846 14 6 0 -0.990887 1.208676 0.239356 15 1 0 -0.859053 1.281823 1.303163 16 1 0 -1.308981 2.125218 -0.225100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075923 0.000000 3 C 1.387678 2.118293 0.000000 4 H 2.127927 2.432558 1.075625 0.000000 5 H 2.127816 3.056025 1.074430 1.802267 0.000000 6 C 1.387712 2.118348 2.415905 3.379588 2.710626 7 H 2.127875 3.056020 2.710895 3.760497 2.563769 8 H 2.127849 2.432391 3.379509 4.248664 3.760339 9 C 2.872435 3.563752 2.682596 3.486904 2.782833 10 H 3.562569 4.410962 3.198786 4.045337 2.920435 11 C 2.683456 3.200536 2.040540 2.478580 2.409615 12 H 3.487270 4.046522 2.478173 2.659670 2.564681 13 H 2.785290 2.924186 2.411364 2.567307 3.121645 14 C 2.683799 3.201383 3.162199 4.050721 3.463376 15 H 2.786123 2.925674 3.464784 4.180652 4.038442 16 H 3.487473 4.047542 4.050073 5.012569 4.178459 6 7 8 9 10 6 C 0.000000 7 H 1.074430 0.000000 8 H 1.075634 1.802260 0.000000 9 C 2.683056 2.784128 3.487264 0.000000 10 H 3.199741 2.922402 4.046527 1.075936 0.000000 11 C 3.162304 3.464653 4.050337 1.387652 2.118395 12 H 4.050655 4.180532 5.012665 2.127887 2.432730 13 H 3.463989 4.038774 4.179034 2.127329 3.055775 14 C 2.040562 2.409608 2.478636 1.387673 2.118454 15 H 2.411066 3.121304 2.566387 2.127361 3.055787 16 H 2.478136 2.563974 2.660290 2.127836 2.432646 11 12 13 14 15 11 C 0.000000 12 H 1.075621 0.000000 13 H 1.074442 1.802555 0.000000 14 C 2.415651 3.379388 2.709496 0.000000 15 H 2.709651 3.759223 2.561367 1.074437 0.000000 16 H 3.379332 4.248594 3.759149 1.075617 1.802592 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 -1.408391 -0.000990 -0.282839 2 1 0 -1.790601 -0.001612 -1.288585 3 6 0 -0.986830 -1.208454 0.255646 4 1 0 -1.313123 -2.125267 -0.202564 5 1 0 -0.835489 -1.281784 1.316833 6 6 0 -0.988512 1.207451 0.254859 7 1 0 -0.838081 1.281984 1.316092 8 1 0 -1.315747 2.123395 -0.204435 9 6 0 1.407659 0.000665 0.283502 10 1 0 1.788240 0.000505 1.289880 11 6 0 0.988541 -1.207195 -0.255934 12 1 0 1.315532 -2.123680 0.202424 13 1 0 0.839325 -1.279706 -1.317490 14 6 0 0.987283 1.208456 -0.255166 15 1 0 0.838466 1.281661 -1.316726 16 1 0 1.312976 2.124912 0.204163 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5782126 4.0037434 2.4589916 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3631205917 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619204899 A.U. after 10 cycles Convg = 0.6189D-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 0.001789100 0.000012761 0.000517803 2 1 0.000209535 0.000001011 -0.000026691 3 6 -0.001340640 0.000267683 0.000199194 4 1 -0.000563894 -0.000259238 0.000218331 5 1 -0.000265870 0.000111588 0.000260579 6 6 -0.001330352 -0.000283301 0.000196478 7 1 -0.000282879 -0.000121706 0.000260005 8 1 -0.000565709 0.000262750 0.000205595 9 6 -0.001918659 0.000014539 -0.000500009 10 1 -0.000204409 0.000003245 0.000032565 11 6 0.001287595 0.000352032 -0.000227936 12 1 0.000573368 -0.000271326 -0.000188424 13 1 0.000375986 0.000039043 -0.000276930 14 6 0.001304405 -0.000364813 -0.000224265 15 1 0.000366857 -0.000041238 -0.000272759 16 1 0.000565566 0.000276970 -0.000173536 ------------------------------------------------------------------- Cartesian Forces: Max 0.001918659 RMS 0.000603403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000375676 RMS 0.000122095 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 --- -0.02296 0.00670 0.01746 0.01888 0.02042 Eigenvalues --- 0.02406 0.03252 0.03720 0.03736 0.04006 Eigenvalues --- 0.04166 0.04189 0.04434 0.04887 0.04950 Eigenvalues --- 0.04972 0.05184 0.05761 0.05968 0.06133 Eigenvalues --- 0.06762 0.06791 0.06806 0.09609 0.10091 Eigenvalues --- 0.10422 0.10523 0.12735 0.24779 0.24991 Eigenvalues --- 0.25028 0.26266 0.27030 0.27573 0.28033 Eigenvalues --- 0.28280 0.31764 0.32358 0.32551 0.33119 Eigenvalues --- 0.36483 0.36487 Eigenvectors required to have negative eigenvalues: R20 R11 R25 R14 R22 1 -0.31364 0.31358 -0.23676 0.23656 -0.23576 R12 R24 R16 R21 R13 1 0.23565 -0.16367 0.16361 -0.16098 0.16096 RFO step: Lambda0=2.309685949D-11 Lambda=-1.60778706D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00391402 RMS(Int)= 0.00002279 Iteration 2 RMS(Cart)= 0.00001412 RMS(Int)= 0.00001579 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001579 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03320 0.00005 0.00000 0.00013 0.00013 2.03333 R2 2.62233 0.00019 0.00000 0.00278 0.00278 2.62511 R3 2.62240 0.00018 0.00000 0.00276 0.00276 2.62515 R4 5.07100 0.00016 0.00000 -0.02088 -0.02088 5.05011 R5 5.26344 -0.00005 0.00000 -0.01722 -0.01720 5.24624 R6 5.07164 0.00016 0.00000 -0.02092 -0.02092 5.05072 R7 5.26501 -0.00005 0.00000 -0.01724 -0.01722 5.24779 R8 2.03264 0.00022 0.00000 0.00040 0.00038 2.03301 R9 2.03038 -0.00003 0.00000 0.00001 -0.00001 2.03037 R10 5.06937 0.00018 0.00000 -0.02061 -0.02062 5.04876 R11 3.85606 -0.00027 0.00000 -0.04067 -0.04069 3.81538 R12 4.68307 -0.00030 0.00000 -0.03390 -0.03390 4.64917 R13 4.55682 -0.00038 0.00000 -0.03259 -0.03259 4.52423 R14 4.68384 -0.00029 0.00000 -0.03363 -0.03363 4.65021 R15 5.25879 -0.00004 0.00000 -0.01659 -0.01657 5.24222 R16 4.55351 -0.00035 0.00000 -0.03197 -0.03196 4.52155 R17 2.03038 -0.00003 0.00000 0.00001 -0.00001 2.03037 R18 2.03265 0.00022 0.00000 0.00040 0.00037 2.03302 R19 5.07024 0.00018 0.00000 -0.02081 -0.02081 5.04943 R20 3.85610 -0.00027 0.00000 -0.04070 -0.04071 3.81539 R21 4.55625 -0.00037 0.00000 -0.03243 -0.03243 4.52383 R22 4.68300 -0.00030 0.00000 -0.03380 -0.03380 4.64920 R23 5.26124 -0.00005 0.00000 -0.01712 -0.01710 5.24414 R24 4.55350 -0.00035 0.00000 -0.03209 -0.03209 4.52141 R25 4.68394 -0.00029 0.00000 -0.03371 -0.03370 4.65024 R26 2.03323 0.00004 0.00000 0.00010 0.00010 2.03333 R27 2.62228 0.00018 0.00000 0.00275 0.00275 2.62503 R28 2.62232 0.00017 0.00000 0.00274 0.00274 2.62506 R29 2.03263 0.00022 0.00000 0.00042 0.00039 2.03302 R30 2.03040 -0.00001 0.00000 -0.00002 -0.00003 2.03037 R31 2.03039 -0.00001 0.00000 -0.00001 -0.00003 2.03036 R32 2.03262 0.00022 0.00000 0.00043 0.00040 2.03302 A1 2.06026 0.00009 0.00000 0.00037 0.00036 2.06062 A2 2.06030 0.00009 0.00000 0.00039 0.00038 2.06068 A3 1.90331 0.00009 0.00000 0.00196 0.00196 1.90527 A4 1.50993 0.00009 0.00000 0.00060 0.00060 1.51053 A5 1.90392 0.00009 0.00000 0.00188 0.00189 1.90581 A6 1.51063 0.00009 0.00000 0.00052 0.00052 1.51115 A7 2.11233 -0.00025 0.00000 -0.00455 -0.00462 2.10771 A8 1.68801 -0.00019 0.00000 -0.00437 -0.00438 1.68363 A9 1.87506 -0.00016 0.00000 -0.00467 -0.00468 1.87038 A10 1.68835 -0.00019 0.00000 -0.00445 -0.00445 1.68390 A11 1.87502 -0.00016 0.00000 -0.00469 -0.00470 1.87032 A12 0.93369 -0.00004 0.00000 0.00392 0.00391 0.93760 A13 1.03598 -0.00001 0.00000 0.00392 0.00392 1.03990 A14 1.03603 -0.00001 0.00000 0.00391 0.00391 1.03994 A15 0.95539 0.00002 0.00000 0.00306 0.00306 0.95845 A16 2.07625 -0.00007 0.00000 -0.00141 -0.00144 2.07480 A17 2.07766 0.00003 0.00000 -0.00266 -0.00268 2.07499 A18 1.45353 0.00019 0.00000 0.00437 0.00438 1.45791 A19 2.20838 0.00023 0.00000 0.00969 0.00972 2.21810 A20 1.98810 0.00005 0.00000 -0.00196 -0.00198 1.98612 A21 2.29078 -0.00010 0.00000 0.00407 0.00407 2.29485 A22 1.52868 -0.00016 0.00000 -0.00111 -0.00112 1.52756 A23 1.49736 -0.00012 0.00000 0.00021 0.00020 1.49756 A24 1.43553 -0.00008 0.00000 0.00122 0.00120 1.43673 A25 2.13608 -0.00001 0.00000 0.00601 0.00603 2.14211 A26 0.84652 0.00006 0.00000 0.00508 0.00510 0.85162 A27 0.85544 0.00006 0.00000 0.00471 0.00473 0.86017 A28 0.75465 0.00010 0.00000 0.00523 0.00526 0.75991 A29 2.07771 0.00003 0.00000 -0.00268 -0.00270 2.07501 A30 2.07606 -0.00007 0.00000 -0.00138 -0.00141 2.07465 A31 1.45320 0.00019 0.00000 0.00445 0.00445 1.45766 A32 2.20865 0.00023 0.00000 0.00968 0.00971 2.21836 A33 1.98808 0.00005 0.00000 -0.00193 -0.00195 1.98613 A34 2.13600 -0.00001 0.00000 0.00594 0.00596 2.14196 A35 1.43487 -0.00008 0.00000 0.00125 0.00124 1.43611 A36 2.29063 -0.00010 0.00000 0.00407 0.00407 2.29470 A37 1.49672 -0.00012 0.00000 0.00027 0.00026 1.49698 A38 1.52933 -0.00016 0.00000 -0.00121 -0.00122 1.52811 A39 0.85539 0.00006 0.00000 0.00473 0.00474 0.86013 A40 0.84641 0.00006 0.00000 0.00509 0.00511 0.85152 A41 0.75472 0.00010 0.00000 0.00520 0.00523 0.75995 A42 0.93410 -0.00003 0.00000 0.00389 0.00388 0.93798 A43 1.03712 -0.00003 0.00000 0.00372 0.00372 1.04084 A44 1.90221 0.00009 0.00000 0.00190 0.00190 1.90410 A45 1.68894 -0.00020 0.00000 -0.00449 -0.00450 1.68444 A46 1.03720 -0.00003 0.00000 0.00371 0.00371 1.04090 A47 0.95719 -0.00002 0.00000 0.00268 0.00268 0.95987 A48 1.50849 0.00010 0.00000 0.00057 0.00057 1.50907 A49 1.87660 -0.00018 0.00000 -0.00492 -0.00493 1.87167 A50 1.90281 0.00009 0.00000 0.00182 0.00182 1.90464 A51 1.68868 -0.00020 0.00000 -0.00448 -0.00448 1.68420 A52 1.50924 0.00009 0.00000 0.00047 0.00047 1.50971 A53 1.87669 -0.00018 0.00000 -0.00495 -0.00496 1.87173 A54 2.06044 0.00009 0.00000 0.00033 0.00033 2.06077 A55 2.06051 0.00009 0.00000 0.00033 0.00032 2.06083 A56 2.11204 -0.00025 0.00000 -0.00454 -0.00460 2.10744 A57 0.84630 0.00006 0.00000 0.00508 0.00509 0.85139 A58 0.85569 0.00005 0.00000 0.00462 0.00463 0.86033 A59 1.45295 0.00020 0.00000 0.00448 0.00448 1.45743 A60 2.29003 -0.00011 0.00000 0.00395 0.00395 2.29398 A61 0.75471 0.00010 0.00000 0.00522 0.00524 0.75996 A62 2.20746 0.00024 0.00000 0.00978 0.00981 2.21727 A63 1.52831 -0.00017 0.00000 -0.00124 -0.00125 1.52706 A64 1.43772 -0.00012 0.00000 0.00079 0.00078 1.43850 A65 1.49634 -0.00011 0.00000 0.00022 0.00021 1.49654 A66 2.13846 -0.00004 0.00000 0.00559 0.00561 2.14406 A67 2.07622 -0.00007 0.00000 -0.00136 -0.00138 2.07484 A68 2.07689 0.00008 0.00000 -0.00231 -0.00233 2.07457 A69 1.98858 0.00001 0.00000 -0.00217 -0.00219 1.98639 A70 0.85564 0.00004 0.00000 0.00462 0.00464 0.86028 A71 0.84619 0.00006 0.00000 0.00509 0.00511 0.85129 A72 1.45271 0.00020 0.00000 0.00449 0.00450 1.45720 A73 2.28983 -0.00010 0.00000 0.00402 0.00402 2.29385 A74 0.75470 0.00010 0.00000 0.00524 0.00527 0.75997 A75 2.13798 -0.00004 0.00000 0.00572 0.00574 2.14373 A76 1.49564 -0.00011 0.00000 0.00036 0.00035 1.49599 A77 2.20782 0.00024 0.00000 0.00972 0.00975 2.21757 A78 1.43677 -0.00012 0.00000 0.00096 0.00095 1.43772 A79 1.52888 -0.00017 0.00000 -0.00126 -0.00127 1.52761 A80 2.07692 0.00008 0.00000 -0.00229 -0.00231 2.07461 A81 2.07611 -0.00007 0.00000 -0.00137 -0.00139 2.07472 A82 1.98866 0.00001 0.00000 -0.00223 -0.00225 1.98641 D1 -0.31549 0.00004 0.00000 -0.00766 -0.00766 -0.32315 D2 -2.87828 0.00000 0.00000 0.00420 0.00419 -2.87408 D3 2.02182 0.00001 0.00000 -0.00043 -0.00043 2.02138 D4 1.61295 -0.00007 0.00000 -0.00234 -0.00234 1.61061 D5 -3.11517 0.00023 0.00000 0.00473 0.00470 -3.11047 D6 0.60523 0.00020 0.00000 0.01658 0.01655 0.62178 D7 -0.77786 0.00021 0.00000 0.01195 0.01193 -0.76594 D8 -1.18673 0.00012 0.00000 0.01005 0.01002 -1.17671 D9 -2.33720 0.00003 0.00000 -0.00722 -0.00722 -2.34442 D10 1.38320 -0.00001 0.00000 0.00464 0.00463 1.38783 D11 0.00010 0.00000 0.00000 0.00001 0.00001 0.00011 D12 -0.40876 -0.00009 0.00000 -0.00190 -0.00190 -0.41066 D13 -1.98229 -0.00001 0.00000 -0.00577 -0.00577 -1.98806 D14 1.73810 -0.00005 0.00000 0.00608 0.00608 1.74419 D15 0.35501 -0.00003 0.00000 0.00146 0.00146 0.35647 D16 -0.05385 -0.00012 0.00000 -0.00045 -0.00045 -0.05430 D17 2.87737 0.00000 0.00000 -0.00400 -0.00400 2.87337 D18 0.31490 -0.00004 0.00000 0.00775 0.00776 0.32266 D19 -2.02194 -0.00001 0.00000 0.00046 0.00047 -2.02147 D20 -1.61457 0.00008 0.00000 0.00256 0.00256 -1.61201 D21 -0.60615 -0.00019 0.00000 -0.01639 -0.01636 -0.62251 D22 3.11457 -0.00023 0.00000 -0.00464 -0.00461 3.10997 D23 0.77773 -0.00021 0.00000 -0.01192 -0.01190 0.76584 D24 1.18510 -0.00012 0.00000 -0.00983 -0.00981 1.17530 D25 -1.38461 0.00002 0.00000 -0.00439 -0.00439 -1.38899 D26 2.33611 -0.00002 0.00000 0.00736 0.00737 2.34348 D27 -0.00073 0.00000 0.00000 0.00008 0.00008 -0.00065 D28 0.40664 0.00009 0.00000 0.00217 0.00217 0.40881 D29 -1.73985 0.00005 0.00000 -0.00580 -0.00580 -1.74565 D30 1.98086 0.00001 0.00000 0.00596 0.00596 1.98682 D31 -0.35598 0.00004 0.00000 -0.00133 -0.00134 -0.35731 D32 0.05139 0.00012 0.00000 0.00076 0.00075 0.05215 D33 -1.43813 0.00005 0.00000 0.00227 0.00229 -1.43584 D34 -2.46228 -0.00004 0.00000 -0.00036 -0.00036 -2.46264 D35 2.14463 0.00004 0.00000 -0.00118 -0.00119 2.14344 D36 -1.99208 0.00009 0.00000 0.00295 0.00295 -1.98912 D37 2.70184 0.00001 0.00000 0.00329 0.00332 2.70516 D38 1.67768 -0.00008 0.00000 0.00066 0.00067 1.67835 D39 0.00141 0.00000 0.00000 -0.00015 -0.00015 0.00125 D40 2.14789 0.00005 0.00000 0.00397 0.00399 2.15187 D41 3.09855 0.00001 0.00000 0.00038 0.00039 3.09894 D42 2.07439 -0.00008 0.00000 -0.00225 -0.00225 2.07214 D43 0.39812 0.00000 0.00000 -0.00306 -0.00308 0.39504 D44 2.54460 0.00005 0.00000 0.00106 0.00106 2.54565 D45 -2.72667 0.00000 0.00000 0.00092 0.00094 -2.72573 D46 2.53236 -0.00009 0.00000 -0.00171 -0.00171 2.53065 D47 0.85609 -0.00001 0.00000 -0.00252 -0.00254 0.85355 D48 3.00257 0.00004 0.00000 0.00160 0.00160 3.00417 D49 2.46181 0.00005 0.00000 0.00047 0.00047 2.46228 D50 1.43759 -0.00005 0.00000 -0.00218 -0.00220 1.43539 D51 -2.14344 -0.00004 0.00000 0.00102 0.00103 -2.14240 D52 1.99374 -0.00009 0.00000 -0.00313 -0.00313 1.99061 D53 -1.67814 0.00008 0.00000 -0.00056 -0.00058 -1.67871 D54 -2.70235 -0.00001 0.00000 -0.00322 -0.00325 -2.70561 D55 -0.00020 0.00000 0.00000 -0.00001 -0.00001 -0.00021 D56 -2.14621 -0.00005 0.00000 -0.00416 -0.00418 -2.15039 D57 -2.07606 0.00009 0.00000 0.00251 0.00252 -2.07354 D58 -3.10028 -0.00001 0.00000 -0.00014 -0.00016 -3.10043 D59 -0.39812 0.00000 0.00000 0.00306 0.00308 -0.39504 D60 -2.54413 -0.00005 0.00000 -0.00109 -0.00109 -2.54521 D61 -2.53414 0.00009 0.00000 0.00197 0.00197 -2.53217 D62 2.72483 0.00000 0.00000 -0.00068 -0.00070 2.72413 D63 -0.85620 0.00001 0.00000 0.00252 0.00253 -0.85367 D64 -3.00221 -0.00004 0.00000 -0.00163 -0.00163 -3.00384 D65 0.39718 0.00000 0.00000 -0.00298 -0.00300 0.39418 D66 0.85498 0.00000 0.00000 -0.00235 -0.00237 0.85261 D67 2.14314 0.00004 0.00000 -0.00114 -0.00115 2.14199 D68 -0.00020 0.00000 0.00000 -0.00001 -0.00001 -0.00021 D69 2.54457 0.00004 0.00000 0.00103 0.00103 2.54560 D70 3.00237 0.00004 0.00000 0.00166 0.00166 3.00403 D71 -1.99265 0.00008 0.00000 0.00287 0.00288 -1.98978 D72 2.14719 0.00004 0.00000 0.00400 0.00402 2.15121 D73 3.09812 0.00001 0.00000 0.00044 0.00046 3.09858 D74 -2.72726 0.00001 0.00000 0.00107 0.00109 -2.72617 D75 -1.43910 0.00005 0.00000 0.00229 0.00231 -1.43679 D76 2.70074 0.00001 0.00000 0.00341 0.00345 2.70419 D77 2.07403 -0.00007 0.00000 -0.00215 -0.00216 2.07187 D78 2.53183 -0.00008 0.00000 -0.00153 -0.00153 2.53030 D79 -2.46319 -0.00003 0.00000 -0.00031 -0.00031 -2.46351 D80 1.67665 -0.00007 0.00000 0.00081 0.00083 1.67748 D81 -2.02419 -0.00011 0.00000 -0.00261 -0.00261 -2.02680 D82 -0.90994 0.00013 0.00000 0.00576 0.00577 -0.90417 D83 -0.39718 0.00000 0.00000 0.00298 0.00300 -0.39418 D84 -0.85515 0.00000 0.00000 0.00239 0.00240 -0.85274 D85 -2.14196 -0.00004 0.00000 0.00099 0.00100 -2.14096 D86 0.00141 0.00000 0.00000 -0.00015 -0.00015 0.00125 D87 -2.54393 -0.00004 0.00000 -0.00114 -0.00114 -2.54507 D88 -3.00189 -0.00004 0.00000 -0.00174 -0.00174 -3.00363 D89 1.99448 -0.00009 0.00000 -0.00314 -0.00314 1.99134 D90 -2.14534 -0.00005 0.00000 -0.00428 -0.00430 -2.14964 D91 -2.07553 0.00008 0.00000 0.00232 0.00232 -2.07321 D92 -2.53349 0.00008 0.00000 0.00172 0.00172 -2.53177 D93 2.46288 0.00003 0.00000 0.00032 0.00032 2.46320 D94 -1.67694 0.00007 0.00000 -0.00082 -0.00084 -1.67777 D95 -3.09980 -0.00001 0.00000 -0.00023 -0.00024 -3.10004 D96 2.72543 -0.00001 0.00000 -0.00082 -0.00084 2.72459 D97 1.43861 -0.00005 0.00000 -0.00222 -0.00224 1.43637 D98 -2.70121 -0.00001 0.00000 -0.00336 -0.00340 -2.70460 D99 2.02282 0.00011 0.00000 0.00278 0.00278 2.02560 D100 0.91110 -0.00013 0.00000 -0.00591 -0.00592 0.90518 D101 -0.00073 0.00000 0.00000 0.00008 0.00008 -0.00065 D102 -0.40968 -0.00009 0.00000 -0.00185 -0.00185 -0.41153 D103 -2.33674 0.00002 0.00000 -0.00709 -0.00709 -2.34383 D104 1.38408 -0.00002 0.00000 0.00446 0.00446 1.38854 D105 0.35402 -0.00003 0.00000 0.00160 0.00161 0.35563 D106 -0.05493 -0.00012 0.00000 -0.00032 -0.00031 -0.05525 D107 -1.98199 -0.00001 0.00000 -0.00556 -0.00556 -1.98755 D108 1.73883 -0.00005 0.00000 0.00599 0.00599 1.74482 D109 2.02016 0.00001 0.00000 -0.00052 -0.00052 2.01964 D110 1.61121 -0.00008 0.00000 -0.00244 -0.00244 1.60877 D111 -0.31585 0.00004 0.00000 -0.00768 -0.00769 -0.32354 D112 -2.87822 -0.00001 0.00000 0.00387 0.00386 -2.87435 D113 -0.77990 0.00022 0.00000 0.01215 0.01212 -0.76778 D114 -1.18886 0.00013 0.00000 0.01023 0.01020 -1.17866 D115 -3.11591 0.00024 0.00000 0.00499 0.00495 -3.11096 D116 0.60491 0.00020 0.00000 0.01653 0.01650 0.62141 D117 0.00010 0.00000 0.00000 0.00001 0.00001 0.00011 D118 0.40755 0.00009 0.00000 0.00212 0.00211 0.40966 D119 -1.38514 0.00002 0.00000 -0.00439 -0.00439 -1.38953 D120 2.33568 -0.00002 0.00000 0.00727 0.00727 2.34295 D121 -0.35503 0.00003 0.00000 -0.00146 -0.00146 -0.35649 D122 0.05242 0.00012 0.00000 0.00065 0.00064 0.05306 D123 -1.74027 0.00005 0.00000 -0.00586 -0.00586 -1.74613 D124 1.98055 0.00001 0.00000 0.00580 0.00580 1.98635 D125 -2.02025 -0.00001 0.00000 0.00052 0.00053 -2.01972 D126 -1.61280 0.00008 0.00000 0.00263 0.00263 -1.61017 D127 2.87769 0.00000 0.00000 -0.00388 -0.00387 2.87382 D128 0.31532 -0.00003 0.00000 0.00778 0.00779 0.32311 D129 0.77980 -0.00022 0.00000 -0.01214 -0.01211 0.76769 D130 1.18725 -0.00013 0.00000 -0.01004 -0.01001 1.17724 D131 -0.60544 -0.00020 0.00000 -0.01654 -0.01651 -0.62196 D132 3.11538 -0.00024 0.00000 -0.00488 -0.00485 3.11052 Item Value Threshold Converged? Maximum Force 0.000376 0.000450 YES RMS Force 0.000122 0.000300 YES Maximum Displacement 0.019660 0.001800 NO RMS Displacement 0.003915 0.001200 NO Predicted change in Energy=-8.185214D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.401710 -0.001309 0.306404 2 1 0 1.768523 -0.002004 1.317940 3 6 0 0.980230 -1.208386 -0.236783 4 1 0 1.300215 -2.125854 0.225020 5 1 0 0.849268 -1.281236 -1.300707 6 6 0 0.982411 1.206906 -0.235999 7 1 0 0.852224 1.280914 -1.299936 8 1 0 1.303761 2.123399 0.226802 9 6 0 -1.401003 0.001038 -0.306991 10 1 0 -1.766130 0.001045 -1.319136 11 6 0 -0.982416 -1.206657 0.236949 12 1 0 -1.303386 -2.123656 -0.225109 13 1 0 -0.853257 -1.279161 1.301114 14 6 0 -0.980569 1.208366 0.236382 15 1 0 -0.851776 1.281367 1.300556 16 1 0 -1.299873 2.125559 -0.226443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075991 0.000000 3 C 1.389149 2.119888 0.000000 4 H 2.128525 2.434034 1.075825 0.000000 5 H 2.127490 3.055941 1.074427 1.801270 0.000000 6 C 1.389171 2.119944 2.415294 3.379472 2.709646 7 H 2.127524 3.055939 2.709852 3.759289 2.562152 8 H 2.128453 2.433911 3.379404 4.249254 3.759173 9 C 2.869053 3.561784 2.671687 3.478978 2.774063 10 H 3.560562 4.409983 3.190095 4.038637 2.912885 11 C 2.672405 3.191770 2.019010 2.460786 2.392700 12 H 3.479140 4.039682 2.460235 2.642226 2.549608 13 H 2.776190 2.916357 2.394119 2.551922 3.109351 14 C 2.672727 3.192533 3.147905 4.039693 3.450951 15 H 2.777012 2.917758 3.452323 4.170971 4.028283 16 H 3.479375 4.040631 4.039081 5.003878 4.168826 6 7 8 9 10 6 C 0.000000 7 H 1.074425 0.000000 8 H 1.075829 1.801276 0.000000 9 C 2.672044 2.775078 3.479238 0.000000 10 H 3.190888 2.914483 4.039621 1.075990 0.000000 11 C 3.147938 3.451946 4.039304 1.389105 2.119942 12 H 4.039509 4.170492 5.003890 2.128511 2.434210 13 H 3.451510 4.028413 4.169447 2.127190 3.055810 14 C 2.019018 2.392628 2.460801 1.389122 2.119992 15 H 2.393906 3.109048 2.551138 2.127228 3.055823 16 H 2.460251 2.548987 2.642792 2.128451 2.434119 11 12 13 14 15 11 C 0.000000 12 H 1.075828 0.000000 13 H 1.074424 1.801429 0.000000 14 C 2.415024 3.379283 2.708810 0.000000 15 H 2.708984 3.758429 2.560529 1.074422 0.000000 16 H 3.379228 4.249217 3.758327 1.075828 1.801438 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 -1.407510 -0.000445 -0.278365 2 1 0 -1.794443 -0.000876 -1.282377 3 6 0 -0.976007 -1.207801 0.256266 4 1 0 -1.305706 -2.125055 -0.199083 5 1 0 -0.823877 -1.280774 1.317362 6 6 0 -0.976729 1.207492 0.255594 7 1 0 -0.825285 1.281378 1.316723 8 1 0 -1.306695 2.124199 -0.200673 9 6 0 1.406891 0.000169 0.278958 10 1 0 1.792150 -0.000087 1.283613 11 6 0 0.976791 -1.207249 -0.256551 12 1 0 1.306362 -2.124462 0.198982 13 1 0 0.826370 -1.279631 -1.317927 14 6 0 0.976429 1.207775 -0.255879 15 1 0 0.826463 1.280898 -1.317268 16 1 0 1.305469 2.124755 0.200506 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5829774 4.0467184 2.4746425 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8282838784 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619292203 A.U. after 9 cycles Convg = 0.7822D-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 0.001193113 0.000004728 0.000474774 2 1 0.000247134 0.000002356 -0.000113085 3 6 0.000132543 0.000503105 -0.000229540 4 1 -0.000411196 -0.000217437 0.000175274 5 1 -0.000016098 0.000023020 0.000108897 6 6 0.000135482 -0.000511813 -0.000233067 7 1 -0.000025307 -0.000029236 0.000107016 8 1 -0.000410745 0.000222059 0.000162935 9 6 -0.001295763 0.000006012 -0.000427489 10 1 -0.000255995 0.000003107 0.000115154 11 6 -0.000155167 0.000514495 0.000185265 12 1 0.000406180 -0.000217782 -0.000153165 13 1 0.000101144 -0.000012671 -0.000112481 14 6 -0.000147853 -0.000518592 0.000192211 15 1 0.000097722 0.000006546 -0.000109963 16 1 0.000404807 0.000222102 -0.000142739 ------------------------------------------------------------------- Cartesian Forces: Max 0.001295763 RMS 0.000353662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000215028 RMS 0.000081667 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 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02287 0.00740 0.01740 0.01892 0.02039 Eigenvalues --- 0.02391 0.03236 0.03704 0.03714 0.04013 Eigenvalues --- 0.04158 0.04190 0.04426 0.04872 0.04955 Eigenvalues --- 0.04970 0.05185 0.05787 0.05983 0.06118 Eigenvalues --- 0.06776 0.06824 0.06833 0.09632 0.10116 Eigenvalues --- 0.10448 0.10543 0.12777 0.24729 0.24932 Eigenvalues --- 0.24968 0.26203 0.26944 0.27503 0.27953 Eigenvalues --- 0.28210 0.31692 0.32313 0.32468 0.33064 Eigenvalues --- 0.36483 0.36487 Eigenvectors required to have negative eigenvalues: R20 R11 R25 R14 R22 1 -0.31399 0.31396 -0.23651 0.23633 -0.23550 R12 R24 R16 R21 R13 1 0.23541 -0.16361 0.16357 -0.16091 0.16091 RFO step: Lambda0=9.097982784D-13 Lambda=-1.68607524D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00069871 RMS(Int)= 0.00000116 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03333 -0.00002 0.00000 -0.00006 -0.00006 2.03327 R2 2.62511 -0.00004 0.00000 0.00031 0.00031 2.62542 R3 2.62515 -0.00004 0.00000 0.00031 0.00031 2.62546 R4 5.05011 0.00020 0.00000 0.00151 0.00151 5.05163 R5 5.24624 0.00004 0.00000 -0.00060 -0.00060 5.24564 R6 5.05072 0.00020 0.00000 0.00146 0.00147 5.05219 R7 5.24779 0.00004 0.00000 -0.00071 -0.00071 5.24708 R8 2.03301 0.00012 0.00000 0.00013 0.00013 2.03314 R9 2.03037 -0.00006 0.00000 -0.00016 -0.00016 2.03021 R10 5.04876 0.00022 0.00000 0.00171 0.00171 5.05047 R11 3.81538 0.00007 0.00000 -0.00145 -0.00145 3.81393 R12 4.64917 -0.00005 0.00000 -0.00323 -0.00323 4.64594 R13 4.52423 -0.00009 0.00000 -0.00318 -0.00318 4.52105 R14 4.65021 -0.00005 0.00000 -0.00322 -0.00322 4.64699 R15 5.24222 0.00005 0.00000 0.00003 0.00003 5.24225 R16 4.52155 -0.00007 0.00000 -0.00268 -0.00269 4.51886 R17 2.03037 -0.00006 0.00000 -0.00016 -0.00016 2.03021 R18 2.03302 0.00011 0.00000 0.00013 0.00013 2.03315 R19 5.04943 0.00021 0.00000 0.00163 0.00163 5.05106 R20 3.81539 0.00007 0.00000 -0.00146 -0.00146 3.81393 R21 4.52383 -0.00009 0.00000 -0.00314 -0.00314 4.52069 R22 4.64920 -0.00005 0.00000 -0.00322 -0.00323 4.64598 R23 5.24414 0.00005 0.00000 -0.00022 -0.00022 5.24392 R24 4.52141 -0.00007 0.00000 -0.00273 -0.00273 4.51868 R25 4.65024 -0.00005 0.00000 -0.00324 -0.00324 4.64699 R26 2.03333 -0.00002 0.00000 -0.00006 -0.00006 2.03327 R27 2.62503 -0.00004 0.00000 0.00031 0.00032 2.62534 R28 2.62506 -0.00004 0.00000 0.00031 0.00031 2.62537 R29 2.03302 0.00011 0.00000 0.00013 0.00013 2.03315 R30 2.03037 -0.00004 0.00000 -0.00017 -0.00017 2.03020 R31 2.03036 -0.00004 0.00000 -0.00017 -0.00017 2.03020 R32 2.03302 0.00011 0.00000 0.00013 0.00013 2.03315 A1 2.06062 0.00008 0.00000 0.00048 0.00048 2.06110 A2 2.06068 0.00008 0.00000 0.00048 0.00048 2.06116 A3 1.90527 0.00007 0.00000 0.00090 0.00090 1.90617 A4 1.51053 0.00008 0.00000 0.00093 0.00093 1.51145 A5 1.90581 0.00007 0.00000 0.00085 0.00085 1.90666 A6 1.51115 0.00008 0.00000 0.00087 0.00087 1.51202 A7 2.10771 -0.00020 0.00000 -0.00149 -0.00149 2.10622 A8 1.68363 -0.00016 0.00000 -0.00155 -0.00155 1.68208 A9 1.87038 -0.00013 0.00000 -0.00146 -0.00146 1.86892 A10 1.68390 -0.00016 0.00000 -0.00158 -0.00158 1.68232 A11 1.87032 -0.00013 0.00000 -0.00146 -0.00146 1.86886 A12 0.93760 -0.00011 0.00000 -0.00058 -0.00058 0.93702 A13 1.03990 -0.00008 0.00000 -0.00041 -0.00041 1.03948 A14 1.03994 -0.00008 0.00000 -0.00042 -0.00042 1.03953 A15 0.95845 -0.00005 0.00000 -0.00027 -0.00027 0.95818 A16 2.07480 -0.00005 0.00000 0.00040 0.00040 2.07521 A17 2.07499 0.00007 0.00000 -0.00011 -0.00011 2.07488 A18 1.45791 0.00016 0.00000 0.00156 0.00156 1.45946 A19 2.21810 0.00013 0.00000 0.00180 0.00180 2.21990 A20 1.98612 0.00002 0.00000 0.00002 0.00002 1.98615 A21 2.29485 -0.00015 0.00000 -0.00149 -0.00149 2.29335 A22 1.52756 -0.00013 0.00000 -0.00190 -0.00190 1.52566 A23 1.49756 -0.00011 0.00000 -0.00103 -0.00103 1.49653 A24 1.43673 -0.00007 0.00000 -0.00062 -0.00062 1.43611 A25 2.14211 -0.00006 0.00000 -0.00037 -0.00037 2.14174 A26 0.85162 -0.00002 0.00000 0.00025 0.00025 0.85187 A27 0.86017 -0.00001 0.00000 0.00006 0.00006 0.86023 A28 0.75991 0.00003 0.00000 0.00054 0.00054 0.76046 A29 2.07501 0.00007 0.00000 -0.00011 -0.00011 2.07490 A30 2.07465 -0.00005 0.00000 0.00042 0.00043 2.07507 A31 1.45766 0.00016 0.00000 0.00159 0.00159 1.45924 A32 2.21836 0.00013 0.00000 0.00179 0.00179 2.22015 A33 1.98613 0.00002 0.00000 0.00003 0.00003 1.98616 A34 2.14196 -0.00006 0.00000 -0.00039 -0.00039 2.14158 A35 1.43611 -0.00007 0.00000 -0.00059 -0.00059 1.43552 A36 2.29470 -0.00015 0.00000 -0.00148 -0.00148 2.29322 A37 1.49698 -0.00011 0.00000 -0.00098 -0.00098 1.49600 A38 1.52811 -0.00013 0.00000 -0.00196 -0.00196 1.52615 A39 0.86013 -0.00001 0.00000 0.00007 0.00006 0.86020 A40 0.85152 -0.00002 0.00000 0.00026 0.00026 0.85177 A41 0.75995 0.00003 0.00000 0.00054 0.00054 0.76048 A42 0.93798 -0.00011 0.00000 -0.00065 -0.00065 0.93734 A43 1.04084 -0.00010 0.00000 -0.00059 -0.00059 1.04024 A44 1.90410 0.00007 0.00000 0.00091 0.00091 1.90502 A45 1.68444 -0.00017 0.00000 -0.00165 -0.00165 1.68279 A46 1.04090 -0.00010 0.00000 -0.00060 -0.00060 1.04030 A47 0.95987 -0.00008 0.00000 -0.00056 -0.00056 0.95931 A48 1.50907 0.00009 0.00000 0.00098 0.00099 1.51005 A49 1.87167 -0.00015 0.00000 -0.00169 -0.00169 1.86997 A50 1.90464 0.00007 0.00000 0.00087 0.00087 1.90550 A51 1.68420 -0.00017 0.00000 -0.00163 -0.00163 1.68257 A52 1.50971 0.00009 0.00000 0.00093 0.00093 1.51063 A53 1.87173 -0.00015 0.00000 -0.00170 -0.00170 1.87003 A54 2.06077 0.00008 0.00000 0.00041 0.00041 2.06118 A55 2.06083 0.00008 0.00000 0.00041 0.00041 2.06123 A56 2.10744 -0.00020 0.00000 -0.00141 -0.00141 2.10603 A57 0.85139 -0.00002 0.00000 0.00027 0.00027 0.85166 A58 0.86033 -0.00002 0.00000 0.00001 0.00001 0.86034 A59 1.45743 0.00017 0.00000 0.00163 0.00163 1.45905 A60 2.29398 -0.00015 0.00000 -0.00146 -0.00146 2.29252 A61 0.75996 0.00003 0.00000 0.00052 0.00052 0.76048 A62 2.21727 0.00014 0.00000 0.00190 0.00190 2.21918 A63 1.52706 -0.00013 0.00000 -0.00190 -0.00190 1.52515 A64 1.43850 -0.00010 0.00000 -0.00094 -0.00094 1.43756 A65 1.49654 -0.00010 0.00000 -0.00094 -0.00094 1.49560 A66 2.14406 -0.00008 0.00000 -0.00073 -0.00073 2.14334 A67 2.07484 -0.00005 0.00000 0.00042 0.00042 2.07526 A68 2.07457 0.00010 0.00000 0.00003 0.00003 2.07459 A69 1.98639 0.00000 0.00000 -0.00003 -0.00003 1.98636 A70 0.86028 -0.00002 0.00000 0.00002 0.00002 0.86030 A71 0.85129 -0.00002 0.00000 0.00028 0.00028 0.85157 A72 1.45720 0.00017 0.00000 0.00164 0.00164 1.45885 A73 2.29385 -0.00015 0.00000 -0.00144 -0.00144 2.29241 A74 0.75997 0.00003 0.00000 0.00053 0.00053 0.76049 A75 2.14373 -0.00008 0.00000 -0.00068 -0.00068 2.14305 A76 1.49599 -0.00009 0.00000 -0.00089 -0.00089 1.49510 A77 2.21757 0.00014 0.00000 0.00187 0.00187 2.21944 A78 1.43772 -0.00010 0.00000 -0.00086 -0.00086 1.43686 A79 1.52761 -0.00013 0.00000 -0.00195 -0.00195 1.52566 A80 2.07461 0.00010 0.00000 0.00003 0.00002 2.07463 A81 2.07472 -0.00005 0.00000 0.00043 0.00043 2.07515 A82 1.98641 0.00000 0.00000 -0.00004 -0.00004 1.98637 D1 -0.32315 0.00010 0.00000 0.00077 0.00077 -0.32238 D2 -2.87408 0.00001 0.00000 0.00019 0.00019 -2.87389 D3 2.02138 0.00001 0.00000 0.00016 0.00016 2.02154 D4 1.61061 -0.00004 0.00000 -0.00014 -0.00014 1.61047 D5 -3.11047 0.00018 0.00000 0.00234 0.00233 -3.10813 D6 0.62178 0.00009 0.00000 0.00175 0.00175 0.62353 D7 -0.76594 0.00009 0.00000 0.00172 0.00172 -0.76422 D8 -1.17671 0.00004 0.00000 0.00142 0.00142 -1.17529 D9 -2.34442 0.00009 0.00000 0.00057 0.00057 -2.34385 D10 1.38783 0.00000 0.00000 -0.00001 -0.00001 1.38782 D11 0.00011 0.00000 0.00000 -0.00004 -0.00004 0.00007 D12 -0.41066 -0.00004 0.00000 -0.00034 -0.00034 -0.41100 D13 -1.98806 0.00004 0.00000 0.00039 0.00039 -1.98768 D14 1.74419 -0.00004 0.00000 -0.00020 -0.00020 1.74399 D15 0.35647 -0.00005 0.00000 -0.00023 -0.00023 0.35624 D16 -0.05430 -0.00009 0.00000 -0.00053 -0.00053 -0.05483 D17 2.87337 -0.00001 0.00000 -0.00009 -0.00009 2.87328 D18 0.32266 -0.00010 0.00000 -0.00072 -0.00072 0.32194 D19 -2.02147 -0.00001 0.00000 -0.00014 -0.00014 -2.02162 D20 -1.61201 0.00004 0.00000 0.00027 0.00027 -1.61174 D21 -0.62251 -0.00009 0.00000 -0.00165 -0.00165 -0.62416 D22 3.10997 -0.00018 0.00000 -0.00228 -0.00228 3.10769 D23 0.76584 -0.00009 0.00000 -0.00171 -0.00171 0.76413 D24 1.17530 -0.00004 0.00000 -0.00129 -0.00129 1.17401 D25 -1.38899 0.00000 0.00000 0.00014 0.00014 -1.38885 D26 2.34348 -0.00009 0.00000 -0.00048 -0.00048 2.34299 D27 -0.00065 0.00000 0.00000 0.00009 0.00009 -0.00056 D28 0.40881 0.00005 0.00000 0.00051 0.00051 0.40932 D29 -1.74565 0.00005 0.00000 0.00036 0.00036 -1.74530 D30 1.98682 -0.00004 0.00000 -0.00027 -0.00027 1.98655 D31 -0.35731 0.00005 0.00000 0.00031 0.00031 -0.35701 D32 0.05215 0.00009 0.00000 0.00072 0.00072 0.05287 D33 -1.43584 0.00003 0.00000 0.00038 0.00038 -1.43545 D34 -2.46264 -0.00003 0.00000 -0.00022 -0.00022 -2.46286 D35 2.14344 0.00003 0.00000 -0.00008 -0.00008 2.14336 D36 -1.98912 0.00006 0.00000 0.00146 0.00146 -1.98767 D37 2.70516 -0.00001 0.00000 0.00029 0.00029 2.70545 D38 1.67835 -0.00007 0.00000 -0.00031 -0.00031 1.67805 D39 0.00125 0.00000 0.00000 -0.00017 -0.00017 0.00108 D40 2.15187 0.00003 0.00000 0.00137 0.00137 2.15324 D41 3.09894 0.00001 0.00000 0.00005 0.00005 3.09900 D42 2.07214 -0.00005 0.00000 -0.00055 -0.00055 2.07159 D43 0.39504 0.00002 0.00000 -0.00041 -0.00041 0.39462 D44 2.54565 0.00005 0.00000 0.00113 0.00113 2.54678 D45 -2.72573 0.00001 0.00000 0.00013 0.00013 -2.72560 D46 2.53065 -0.00004 0.00000 -0.00047 -0.00047 2.53018 D47 0.85355 0.00002 0.00000 -0.00034 -0.00034 0.85321 D48 3.00417 0.00005 0.00000 0.00120 0.00120 3.00537 D49 2.46228 0.00003 0.00000 0.00027 0.00027 2.46255 D50 1.43539 -0.00002 0.00000 -0.00033 -0.00033 1.43506 D51 -2.14240 -0.00004 0.00000 0.00000 0.00000 -2.14241 D52 1.99061 -0.00007 0.00000 -0.00158 -0.00158 1.98903 D53 -1.67871 0.00007 0.00000 0.00035 0.00035 -1.67836 D54 -2.70561 0.00001 0.00000 -0.00025 -0.00025 -2.70586 D55 -0.00021 0.00000 0.00000 0.00008 0.00008 -0.00013 D56 -2.15039 -0.00003 0.00000 -0.00150 -0.00150 -2.15188 D57 -2.07354 0.00005 0.00000 0.00069 0.00069 -2.07286 D58 -3.10043 -0.00001 0.00000 0.00008 0.00008 -3.10035 D59 -0.39504 -0.00002 0.00000 0.00041 0.00041 -0.39463 D60 -2.54521 -0.00005 0.00000 -0.00116 -0.00116 -2.54638 D61 -2.53217 0.00004 0.00000 0.00062 0.00062 -2.53155 D62 2.72413 -0.00001 0.00000 0.00002 0.00002 2.72415 D63 -0.85367 -0.00002 0.00000 0.00035 0.00035 -0.85332 D64 -3.00384 -0.00005 0.00000 -0.00123 -0.00123 -3.00507 D65 0.39418 0.00002 0.00000 -0.00026 -0.00026 0.39391 D66 0.85261 0.00003 0.00000 -0.00016 -0.00016 0.85245 D67 2.14199 0.00004 0.00000 0.00006 0.00006 2.14205 D68 -0.00021 0.00000 0.00000 0.00008 0.00008 -0.00013 D69 2.54560 0.00005 0.00000 0.00117 0.00117 2.54676 D70 3.00403 0.00005 0.00000 0.00127 0.00127 3.00531 D71 -1.98978 0.00006 0.00000 0.00149 0.00149 -1.98828 D72 2.15121 0.00003 0.00000 0.00151 0.00151 2.15272 D73 3.09858 0.00001 0.00000 0.00015 0.00015 3.09874 D74 -2.72617 0.00002 0.00000 0.00026 0.00026 -2.72591 D75 -1.43679 0.00003 0.00000 0.00048 0.00048 -1.43631 D76 2.70419 -0.00001 0.00000 0.00050 0.00050 2.70469 D77 2.07187 -0.00004 0.00000 -0.00046 -0.00046 2.07140 D78 2.53030 -0.00003 0.00000 -0.00036 -0.00036 2.52995 D79 -2.46351 -0.00002 0.00000 -0.00014 -0.00014 -2.46364 D80 1.67748 -0.00006 0.00000 -0.00012 -0.00012 1.67736 D81 -2.02680 -0.00007 0.00000 -0.00088 -0.00088 -2.02768 D82 -0.90417 0.00004 0.00000 0.00055 0.00055 -0.90362 D83 -0.39418 -0.00002 0.00000 0.00026 0.00026 -0.39392 D84 -0.85274 -0.00003 0.00000 0.00017 0.00017 -0.85257 D85 -2.14096 -0.00004 0.00000 -0.00015 -0.00015 -2.14111 D86 0.00125 0.00000 0.00000 -0.00017 -0.00017 0.00108 D87 -2.54507 -0.00005 0.00000 -0.00123 -0.00123 -2.54631 D88 -3.00363 -0.00006 0.00000 -0.00133 -0.00132 -3.00496 D89 1.99134 -0.00007 0.00000 -0.00165 -0.00165 1.98969 D90 -2.14964 -0.00003 0.00000 -0.00167 -0.00167 -2.15131 D91 -2.07321 0.00004 0.00000 0.00058 0.00058 -2.07263 D92 -2.53177 0.00004 0.00000 0.00049 0.00049 -2.53128 D93 2.46320 0.00002 0.00000 0.00017 0.00017 2.46336 D94 -1.67777 0.00006 0.00000 0.00014 0.00014 -1.67764 D95 -3.10004 -0.00001 0.00000 -0.00002 -0.00003 -3.10007 D96 2.72459 -0.00001 0.00000 -0.00012 -0.00012 2.72447 D97 1.43637 -0.00003 0.00000 -0.00044 -0.00044 1.43593 D98 -2.70460 0.00001 0.00000 -0.00046 -0.00046 -2.70507 D99 2.02560 0.00007 0.00000 0.00099 0.00099 2.02660 D100 0.90518 -0.00005 0.00000 -0.00064 -0.00064 0.90454 D101 -0.00065 0.00000 0.00000 0.00009 0.00009 -0.00056 D102 -0.41153 -0.00005 0.00000 -0.00020 -0.00020 -0.41173 D103 -2.34383 0.00009 0.00000 0.00062 0.00061 -2.34322 D104 1.38854 0.00000 0.00000 -0.00013 -0.00013 1.38840 D105 0.35563 -0.00004 0.00000 -0.00006 -0.00006 0.35557 D106 -0.05525 -0.00009 0.00000 -0.00035 -0.00035 -0.05560 D107 -1.98755 0.00004 0.00000 0.00046 0.00046 -1.98709 D108 1.74482 -0.00005 0.00000 -0.00029 -0.00028 1.74453 D109 2.01964 0.00001 0.00000 0.00023 0.00023 2.01987 D110 1.60877 -0.00004 0.00000 -0.00006 -0.00006 1.60870 D111 -0.32354 0.00009 0.00000 0.00075 0.00075 -0.32279 D112 -2.87435 0.00000 0.00000 0.00000 0.00000 -2.87435 D113 -0.76778 0.00010 0.00000 0.00202 0.00201 -0.76576 D114 -1.17866 0.00005 0.00000 0.00173 0.00172 -1.17693 D115 -3.11096 0.00018 0.00000 0.00254 0.00254 -3.10842 D116 0.62141 0.00009 0.00000 0.00179 0.00179 0.62320 D117 0.00011 0.00000 0.00000 -0.00004 -0.00004 0.00007 D118 0.40966 0.00005 0.00000 0.00037 0.00037 0.41003 D119 -1.38953 0.00000 0.00000 0.00021 0.00021 -1.38932 D120 2.34295 -0.00009 0.00000 -0.00053 -0.00053 2.34242 D121 -0.35649 0.00005 0.00000 0.00014 0.00014 -0.35635 D122 0.05306 0.00009 0.00000 0.00055 0.00055 0.05362 D123 -1.74613 0.00005 0.00000 0.00040 0.00040 -1.74573 D124 1.98635 -0.00004 0.00000 -0.00034 -0.00034 1.98600 D125 -2.01972 -0.00001 0.00000 -0.00022 -0.00022 -2.01995 D126 -1.61017 0.00004 0.00000 0.00019 0.00019 -1.60998 D127 2.87382 0.00000 0.00000 0.00004 0.00004 2.87385 D128 0.32311 -0.00009 0.00000 -0.00071 -0.00071 0.32240 D129 0.76769 -0.00010 0.00000 -0.00201 -0.00201 0.76568 D130 1.17724 -0.00005 0.00000 -0.00160 -0.00160 1.17564 D131 -0.62196 -0.00009 0.00000 -0.00175 -0.00175 -0.62371 D132 3.11052 -0.00018 0.00000 -0.00250 -0.00249 3.10803 Item Value Threshold Converged? Maximum Force 0.000215 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.003826 0.001800 NO RMS Displacement 0.000699 0.001200 YES Predicted change in Energy=-8.423312D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.402993 -0.001299 0.306929 2 1 0 1.770310 -0.001969 1.318247 3 6 0 0.979952 -1.208023 -0.236253 4 1 0 1.298375 -2.126144 0.225491 5 1 0 0.848671 -1.280570 -1.300072 6 6 0 0.982113 1.206529 -0.235525 7 1 0 0.851516 1.280152 -1.299353 8 1 0 1.301915 2.123718 0.227126 9 6 0 -1.402444 0.001059 -0.307380 10 1 0 -1.768155 0.001096 -1.319280 11 6 0 -0.982167 -1.206315 0.236396 12 1 0 -1.301563 -2.123954 -0.225640 13 1 0 -0.852382 -1.278707 1.300404 14 6 0 -0.980304 1.208026 0.235893 15 1 0 -0.850849 1.280842 1.299911 16 1 0 -1.298049 2.125892 -0.226830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075958 0.000000 3 C 1.389314 2.120307 0.000000 4 H 2.128977 2.434945 1.075894 0.000000 5 H 2.127501 3.056114 1.074341 1.801270 0.000000 6 C 1.389333 2.120361 2.414553 3.379241 2.708639 7 H 2.127530 3.056116 2.708818 3.758682 2.560724 8 H 2.128915 2.434848 3.379183 4.249864 3.758582 9 C 2.871908 3.564975 2.672592 3.478989 2.774081 10 H 3.563810 4.413309 3.191709 4.039192 2.913900 11 C 2.673205 3.193272 2.018244 2.459080 2.391279 12 H 3.479068 4.040150 2.458526 2.638788 2.547392 13 H 2.775874 2.917001 2.392438 2.549381 3.107420 14 C 2.673502 3.193972 3.146874 4.038462 3.449267 15 H 2.776635 2.918290 3.450519 4.169064 4.026054 16 H 3.479291 4.041025 4.037866 5.002581 4.167041 6 7 8 9 10 6 C 0.000000 7 H 1.074339 0.000000 8 H 1.075897 1.801277 0.000000 9 C 2.672907 2.774964 3.479215 0.000000 10 H 3.192423 2.915315 4.040078 1.075958 0.000000 11 C 3.146891 3.450136 4.038098 1.389272 2.120318 12 H 4.038240 4.168518 5.002580 2.128975 2.435075 13 H 3.449760 4.026135 4.167663 2.127284 3.056024 14 C 2.018246 2.391181 2.459084 1.389287 2.120367 15 H 2.392245 3.107124 2.548667 2.127320 3.056038 16 H 2.458544 2.546803 2.639298 2.128920 2.434996 11 12 13 14 15 11 C 0.000000 12 H 1.075895 0.000000 13 H 1.074336 1.801393 0.000000 14 C 2.414342 3.379098 2.708022 0.000000 15 H 2.708184 3.758069 2.559549 1.074334 0.000000 16 H 3.379048 4.249847 3.757972 1.075896 1.801398 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 -1.409041 -0.000280 -0.277768 2 1 0 -1.797247 -0.000641 -1.281253 3 6 0 -0.975699 -1.207333 0.256490 4 1 0 -1.304288 -2.125204 -0.198580 5 1 0 -0.822443 -1.280022 1.317357 6 6 0 -0.976135 1.207220 0.255880 7 1 0 -0.823458 1.280702 1.316773 8 1 0 -1.304800 2.124660 -0.200014 9 6 0 1.408530 0.000031 0.278246 10 1 0 1.795141 -0.000240 1.282347 11 6 0 0.976200 -1.207016 -0.256736 12 1 0 1.304445 -2.124904 0.198551 13 1 0 0.824331 -1.279266 -1.317827 14 6 0 0.976087 1.207326 -0.256123 15 1 0 0.824653 1.280283 -1.317226 16 1 0 1.304018 2.124942 0.199941 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5851652 4.0452487 2.4744762 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8299160586 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619306266 A.U. after 8 cycles Convg = 0.5948D-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 0.000696941 0.000003486 0.000328895 2 1 0.000225858 0.000002706 -0.000100938 3 6 0.000196103 0.000405347 -0.000182902 4 1 -0.000317561 -0.000156702 0.000122180 5 1 0.000041256 0.000016656 0.000043164 6 6 0.000196553 -0.000411941 -0.000187271 7 1 0.000035667 -0.000021962 0.000040858 8 1 -0.000316449 0.000160852 0.000111110 9 6 -0.000776108 0.000004204 -0.000296095 10 1 -0.000242783 0.000003212 0.000105003 11 6 -0.000200494 0.000404276 0.000145887 12 1 0.000306176 -0.000155303 -0.000103524 13 1 0.000023612 -0.000008115 -0.000043756 14 6 -0.000195252 -0.000407891 0.000152805 15 1 0.000020766 0.000002233 -0.000041151 16 1 0.000305715 0.000158944 -0.000094264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000776108 RMS 0.000245557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000140265 RMS 0.000057888 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 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02285 0.01502 0.01737 0.01886 0.02044 Eigenvalues --- 0.02392 0.02630 0.03259 0.03704 0.04011 Eigenvalues --- 0.04073 0.04158 0.04208 0.04482 0.04955 Eigenvalues --- 0.04964 0.05182 0.05394 0.05789 0.05985 Eigenvalues --- 0.06116 0.06815 0.06839 0.09635 0.10057 Eigenvalues --- 0.10332 0.10545 0.11519 0.24739 0.24935 Eigenvalues --- 0.24973 0.25994 0.26950 0.27514 0.27779 Eigenvalues --- 0.28211 0.31685 0.32317 0.32453 0.33064 Eigenvalues --- 0.36483 0.36485 Eigenvectors required to have negative eigenvalues: R11 R20 R25 R14 R12 1 0.31408 -0.31398 -0.23637 0.23630 0.23539 R22 R16 R24 R13 R21 1 -0.23537 0.16360 -0.16352 0.16092 -0.16081 RFO step: Lambda0=2.341234845D-13 Lambda=-2.59296606D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00147624 RMS(Int)= 0.00000532 Iteration 2 RMS(Cart)= 0.00000288 RMS(Int)= 0.00000341 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000341 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03327 -0.00002 0.00000 -0.00015 -0.00015 2.03312 R2 2.62542 -0.00006 0.00000 0.00023 0.00023 2.62565 R3 2.62546 -0.00006 0.00000 0.00021 0.00021 2.62567 R4 5.05163 0.00013 0.00000 0.00418 0.00419 5.05581 R5 5.24564 0.00003 0.00000 0.00003 0.00003 5.24567 R6 5.05219 0.00013 0.00000 0.00402 0.00403 5.05621 R7 5.24708 0.00003 0.00000 -0.00039 -0.00039 5.24669 R8 2.03314 0.00007 0.00000 0.00017 0.00017 2.03332 R9 2.03021 -0.00004 0.00000 -0.00022 -0.00022 2.03000 R10 5.05047 0.00014 0.00000 0.00470 0.00471 5.05517 R11 3.81393 0.00007 0.00000 -0.00068 -0.00068 3.81325 R12 4.64594 -0.00003 0.00000 -0.00561 -0.00561 4.64033 R13 4.52105 -0.00004 0.00000 -0.00420 -0.00421 4.51685 R14 4.64699 -0.00003 0.00000 -0.00576 -0.00576 4.64122 R15 5.24225 0.00004 0.00000 0.00172 0.00173 5.24398 R16 4.51886 -0.00002 0.00000 -0.00299 -0.00300 4.51587 R17 2.03021 -0.00004 0.00000 -0.00022 -0.00022 2.02999 R18 2.03315 0.00007 0.00000 0.00017 0.00017 2.03332 R19 5.05106 0.00014 0.00000 0.00448 0.00448 5.05554 R20 3.81393 0.00007 0.00000 -0.00071 -0.00071 3.81322 R21 4.52069 -0.00003 0.00000 -0.00411 -0.00411 4.51658 R22 4.64598 -0.00003 0.00000 -0.00562 -0.00563 4.64035 R23 5.24392 0.00004 0.00000 0.00102 0.00103 5.24495 R24 4.51868 -0.00002 0.00000 -0.00309 -0.00309 4.51559 R25 4.64699 -0.00003 0.00000 -0.00580 -0.00581 4.64119 R26 2.03327 -0.00002 0.00000 -0.00014 -0.00014 2.03313 R27 2.62534 -0.00006 0.00000 0.00025 0.00025 2.62559 R28 2.62537 -0.00006 0.00000 0.00024 0.00024 2.62561 R29 2.03315 0.00007 0.00000 0.00016 0.00016 2.03331 R30 2.03020 -0.00002 0.00000 -0.00024 -0.00024 2.02996 R31 2.03020 -0.00002 0.00000 -0.00024 -0.00023 2.02996 R32 2.03315 0.00007 0.00000 0.00016 0.00016 2.03331 A1 2.06110 0.00006 0.00000 0.00115 0.00115 2.06224 A2 2.06116 0.00006 0.00000 0.00115 0.00115 2.06231 A3 1.90617 0.00005 0.00000 0.00224 0.00224 1.90841 A4 1.51145 0.00006 0.00000 0.00238 0.00238 1.51384 A5 1.90666 0.00005 0.00000 0.00210 0.00210 1.90876 A6 1.51202 0.00006 0.00000 0.00221 0.00222 1.51424 A7 2.10622 -0.00013 0.00000 -0.00298 -0.00298 2.10324 A8 1.68208 -0.00011 0.00000 -0.00302 -0.00302 1.67906 A9 1.86892 -0.00009 0.00000 -0.00288 -0.00289 1.86604 A10 1.68232 -0.00011 0.00000 -0.00311 -0.00311 1.67921 A11 1.86886 -0.00009 0.00000 -0.00288 -0.00288 1.86597 A12 0.93702 -0.00009 0.00000 -0.00152 -0.00152 0.93550 A13 1.03948 -0.00007 0.00000 -0.00123 -0.00123 1.03825 A14 1.03953 -0.00007 0.00000 -0.00124 -0.00125 1.03828 A15 0.95818 -0.00005 0.00000 -0.00099 -0.00099 0.95719 A16 2.07521 -0.00003 0.00000 0.00128 0.00129 2.07649 A17 2.07488 0.00005 0.00000 -0.00023 -0.00023 2.07464 A18 1.45946 0.00011 0.00000 0.00304 0.00304 1.46250 A19 2.21990 0.00008 0.00000 0.00332 0.00332 2.22322 A20 1.98615 0.00001 0.00000 0.00004 0.00003 1.98618 A21 2.29335 -0.00012 0.00000 -0.00396 -0.00397 2.28939 A22 1.52566 -0.00010 0.00000 -0.00462 -0.00462 1.52104 A23 1.49653 -0.00008 0.00000 -0.00254 -0.00254 1.49399 A24 1.43611 -0.00004 0.00000 -0.00094 -0.00094 1.43517 A25 2.14174 -0.00004 0.00000 -0.00074 -0.00075 2.14099 A26 0.85187 -0.00002 0.00000 0.00031 0.00031 0.85218 A27 0.86023 -0.00001 0.00000 -0.00027 -0.00027 0.85995 A28 0.76046 0.00001 0.00000 0.00085 0.00085 0.76131 A29 2.07490 0.00004 0.00000 -0.00023 -0.00024 2.07466 A30 2.07507 -0.00003 0.00000 0.00134 0.00135 2.07642 A31 1.45924 0.00011 0.00000 0.00312 0.00312 1.46236 A32 2.22015 0.00008 0.00000 0.00326 0.00326 2.22341 A33 1.98616 0.00001 0.00000 0.00005 0.00004 1.98619 A34 2.14158 -0.00004 0.00000 -0.00077 -0.00077 2.14081 A35 1.43552 -0.00004 0.00000 -0.00083 -0.00083 1.43469 A36 2.29322 -0.00012 0.00000 -0.00392 -0.00393 2.28929 A37 1.49600 -0.00008 0.00000 -0.00238 -0.00238 1.49362 A38 1.52615 -0.00010 0.00000 -0.00479 -0.00479 1.52136 A39 0.86020 -0.00001 0.00000 -0.00025 -0.00026 0.85994 A40 0.85177 -0.00002 0.00000 0.00034 0.00034 0.85212 A41 0.76048 0.00001 0.00000 0.00084 0.00084 0.76133 A42 0.93734 -0.00009 0.00000 -0.00169 -0.00170 0.93564 A43 1.04024 -0.00008 0.00000 -0.00168 -0.00168 1.03857 A44 1.90502 0.00006 0.00000 0.00236 0.00236 1.90737 A45 1.68279 -0.00012 0.00000 -0.00330 -0.00330 1.67949 A46 1.04030 -0.00008 0.00000 -0.00171 -0.00171 1.03860 A47 0.95931 -0.00007 0.00000 -0.00169 -0.00169 0.95761 A48 1.51005 0.00007 0.00000 0.00261 0.00262 1.51267 A49 1.86997 -0.00011 0.00000 -0.00347 -0.00347 1.86650 A50 1.90550 0.00005 0.00000 0.00221 0.00222 1.90772 A51 1.68257 -0.00012 0.00000 -0.00323 -0.00324 1.67934 A52 1.51063 0.00007 0.00000 0.00243 0.00243 1.51307 A53 1.87003 -0.00011 0.00000 -0.00348 -0.00348 1.86655 A54 2.06118 0.00006 0.00000 0.00095 0.00095 2.06213 A55 2.06123 0.00006 0.00000 0.00095 0.00095 2.06218 A56 2.10603 -0.00014 0.00000 -0.00274 -0.00274 2.10328 A57 0.85166 -0.00002 0.00000 0.00037 0.00037 0.85203 A58 0.86034 -0.00002 0.00000 -0.00035 -0.00036 0.85998 A59 1.45905 0.00012 0.00000 0.00322 0.00322 1.46228 A60 2.29252 -0.00011 0.00000 -0.00378 -0.00378 2.28873 A61 0.76048 0.00001 0.00000 0.00079 0.00079 0.76126 A62 2.21918 0.00009 0.00000 0.00360 0.00360 2.22278 A63 1.52515 -0.00010 0.00000 -0.00455 -0.00455 1.52061 A64 1.43756 -0.00007 0.00000 -0.00169 -0.00169 1.43587 A65 1.49560 -0.00007 0.00000 -0.00228 -0.00228 1.49332 A66 2.14334 -0.00006 0.00000 -0.00161 -0.00161 2.14172 A67 2.07526 -0.00003 0.00000 0.00129 0.00130 2.07656 A68 2.07459 0.00007 0.00000 -0.00002 -0.00002 2.07457 A69 1.98636 0.00000 0.00000 0.00000 -0.00001 1.98635 A70 0.86030 -0.00002 0.00000 -0.00033 -0.00033 0.85996 A71 0.85157 -0.00002 0.00000 0.00041 0.00041 0.85198 A72 1.45885 0.00012 0.00000 0.00328 0.00328 1.46213 A73 2.29241 -0.00011 0.00000 -0.00373 -0.00374 2.28867 A74 0.76049 0.00001 0.00000 0.00080 0.00080 0.76129 A75 2.14305 -0.00005 0.00000 -0.00150 -0.00150 2.14155 A76 1.49510 -0.00007 0.00000 -0.00212 -0.00212 1.49298 A77 2.21944 0.00009 0.00000 0.00351 0.00352 2.22296 A78 1.43686 -0.00006 0.00000 -0.00147 -0.00147 1.43539 A79 1.52566 -0.00010 0.00000 -0.00470 -0.00470 1.52096 A80 2.07463 0.00007 0.00000 -0.00003 -0.00003 2.07460 A81 2.07515 -0.00003 0.00000 0.00132 0.00133 2.07648 A82 1.98637 0.00000 0.00000 -0.00001 -0.00002 1.98635 D1 -0.32238 0.00009 0.00000 0.00315 0.00315 -0.31923 D2 -2.87389 0.00002 0.00000 0.00117 0.00117 -2.87273 D3 2.02154 0.00001 0.00000 0.00088 0.00088 2.02242 D4 1.61047 -0.00002 0.00000 0.00029 0.00029 1.61076 D5 -3.10813 0.00012 0.00000 0.00504 0.00503 -3.10310 D6 0.62353 0.00006 0.00000 0.00305 0.00305 0.62658 D7 -0.76422 0.00005 0.00000 0.00276 0.00276 -0.76146 D8 -1.17529 0.00002 0.00000 0.00218 0.00217 -1.17312 D9 -2.34385 0.00008 0.00000 0.00216 0.00216 -2.34169 D10 1.38782 0.00001 0.00000 0.00017 0.00017 1.38799 D11 0.00007 0.00000 0.00000 -0.00012 -0.00012 -0.00005 D12 -0.41100 -0.00003 0.00000 -0.00070 -0.00071 -0.41171 D13 -1.98768 0.00004 0.00000 0.00174 0.00174 -1.98594 D14 1.74399 -0.00002 0.00000 -0.00025 -0.00025 1.74374 D15 0.35624 -0.00003 0.00000 -0.00054 -0.00054 0.35570 D16 -0.05483 -0.00006 0.00000 -0.00113 -0.00112 -0.05596 D17 2.87328 -0.00002 0.00000 -0.00089 -0.00089 2.87239 D18 0.32194 -0.00008 0.00000 -0.00299 -0.00299 0.31895 D19 -2.02162 -0.00001 0.00000 -0.00084 -0.00084 -2.02246 D20 -1.61174 0.00002 0.00000 0.00011 0.00011 -1.61162 D21 -0.62416 -0.00006 0.00000 -0.00278 -0.00277 -0.62693 D22 3.10769 -0.00012 0.00000 -0.00488 -0.00487 3.10281 D23 0.76413 -0.00005 0.00000 -0.00273 -0.00273 0.76140 D24 1.17401 -0.00002 0.00000 -0.00178 -0.00177 1.17224 D25 -1.38885 -0.00001 0.00000 0.00022 0.00022 -1.38863 D26 2.34299 -0.00007 0.00000 -0.00188 -0.00188 2.34112 D27 -0.00056 0.00000 0.00000 0.00027 0.00027 -0.00029 D28 0.40932 0.00003 0.00000 0.00122 0.00122 0.41054 D29 -1.74530 0.00002 0.00000 0.00073 0.00073 -1.74457 D30 1.98655 -0.00004 0.00000 -0.00137 -0.00137 1.98517 D31 -0.35701 0.00003 0.00000 0.00077 0.00077 -0.35624 D32 0.05287 0.00006 0.00000 0.00173 0.00173 0.05460 D33 -1.43545 0.00002 0.00000 0.00088 0.00088 -1.43457 D34 -2.46286 -0.00002 0.00000 -0.00022 -0.00022 -2.46308 D35 2.14336 0.00003 0.00000 0.00006 0.00006 2.14341 D36 -1.98767 0.00005 0.00000 0.00335 0.00334 -1.98433 D37 2.70545 -0.00001 0.00000 0.00031 0.00031 2.70577 D38 1.67805 -0.00005 0.00000 -0.00080 -0.00079 1.67725 D39 0.00108 0.00000 0.00000 -0.00051 -0.00051 0.00057 D40 2.15324 0.00002 0.00000 0.00277 0.00277 2.15601 D41 3.09900 0.00001 0.00000 0.00011 0.00011 3.09911 D42 2.07159 -0.00003 0.00000 -0.00100 -0.00100 2.07059 D43 0.39462 0.00002 0.00000 -0.00071 -0.00072 0.39390 D44 2.54678 0.00004 0.00000 0.00257 0.00257 2.54935 D45 -2.72560 0.00002 0.00000 0.00031 0.00031 -2.72529 D46 2.53018 -0.00002 0.00000 -0.00080 -0.00080 2.52938 D47 0.85321 0.00002 0.00000 -0.00052 -0.00052 0.85270 D48 3.00537 0.00005 0.00000 0.00277 0.00277 3.00814 D49 2.46255 0.00002 0.00000 0.00037 0.00037 2.46292 D50 1.43506 -0.00002 0.00000 -0.00073 -0.00073 1.43432 D51 -2.14241 -0.00003 0.00000 -0.00034 -0.00033 -2.14274 D52 1.98903 -0.00005 0.00000 -0.00374 -0.00374 1.98529 D53 -1.67836 0.00005 0.00000 0.00092 0.00092 -1.67744 D54 -2.70586 0.00001 0.00000 -0.00017 -0.00018 -2.70603 D55 -0.00013 0.00000 0.00000 0.00022 0.00022 0.00009 D56 -2.15188 -0.00002 0.00000 -0.00318 -0.00318 -2.15506 D57 -2.07286 0.00003 0.00000 0.00142 0.00142 -2.07144 D58 -3.10035 -0.00001 0.00000 0.00032 0.00032 -3.10003 D59 -0.39463 -0.00002 0.00000 0.00072 0.00072 -0.39391 D60 -2.54638 -0.00004 0.00000 -0.00269 -0.00268 -2.54906 D61 -2.53155 0.00003 0.00000 0.00125 0.00125 -2.53030 D62 2.72415 -0.00001 0.00000 0.00015 0.00015 2.72429 D63 -0.85332 -0.00002 0.00000 0.00054 0.00055 -0.85277 D64 -3.00507 -0.00005 0.00000 -0.00286 -0.00286 -3.00792 D65 0.39391 0.00002 0.00000 -0.00028 -0.00028 0.39363 D66 0.85245 0.00003 0.00000 -0.00001 -0.00001 0.85244 D67 2.14205 0.00003 0.00000 0.00052 0.00052 2.14257 D68 -0.00013 0.00000 0.00000 0.00022 0.00022 0.00009 D69 2.54676 0.00004 0.00000 0.00273 0.00272 2.54949 D70 3.00531 0.00005 0.00000 0.00300 0.00299 3.00830 D71 -1.98828 0.00005 0.00000 0.00353 0.00353 -1.98476 D72 2.15272 0.00002 0.00000 0.00323 0.00323 2.15595 D73 3.09874 0.00001 0.00000 0.00039 0.00039 3.09913 D74 -2.72591 0.00002 0.00000 0.00066 0.00066 -2.72524 D75 -1.43631 0.00002 0.00000 0.00120 0.00120 -1.43511 D76 2.70469 -0.00001 0.00000 0.00090 0.00090 2.70559 D77 2.07140 -0.00003 0.00000 -0.00080 -0.00080 2.07061 D78 2.52995 -0.00002 0.00000 -0.00053 -0.00053 2.52942 D79 -2.46364 -0.00002 0.00000 0.00001 0.00001 -2.46364 D80 1.67736 -0.00004 0.00000 -0.00029 -0.00029 1.67707 D81 -2.02768 -0.00005 0.00000 -0.00181 -0.00181 -2.02949 D82 -0.90362 0.00003 0.00000 0.00101 0.00101 -0.90261 D83 -0.39392 -0.00002 0.00000 0.00028 0.00029 -0.39363 D84 -0.85257 -0.00003 0.00000 0.00006 0.00006 -0.85251 D85 -2.14111 -0.00003 0.00000 -0.00079 -0.00079 -2.14190 D86 0.00108 0.00000 0.00000 -0.00051 -0.00051 0.00057 D87 -2.54631 -0.00004 0.00000 -0.00291 -0.00291 -2.54921 D88 -3.00496 -0.00005 0.00000 -0.00314 -0.00313 -3.00809 D89 1.98969 -0.00005 0.00000 -0.00399 -0.00398 1.98571 D90 -2.15131 -0.00003 0.00000 -0.00371 -0.00370 -2.15501 D91 -2.07263 0.00003 0.00000 0.00117 0.00117 -2.07147 D92 -2.53128 0.00002 0.00000 0.00094 0.00094 -2.53035 D93 2.46336 0.00002 0.00000 0.00009 0.00009 2.46345 D94 -1.67764 0.00004 0.00000 0.00037 0.00037 -1.67727 D95 -3.10007 -0.00001 0.00000 0.00001 0.00001 -3.10005 D96 2.72447 -0.00001 0.00000 -0.00021 -0.00022 2.72425 D97 1.43593 -0.00002 0.00000 -0.00107 -0.00107 1.43487 D98 -2.70507 0.00001 0.00000 -0.00078 -0.00079 -2.70586 D99 2.02660 0.00005 0.00000 0.00215 0.00215 2.02874 D100 0.90454 -0.00003 0.00000 -0.00129 -0.00129 0.90326 D101 -0.00056 0.00000 0.00000 0.00027 0.00027 -0.00029 D102 -0.41173 -0.00003 0.00000 -0.00030 -0.00030 -0.41203 D103 -2.34322 0.00007 0.00000 0.00220 0.00219 -2.34103 D104 1.38840 0.00001 0.00000 -0.00011 -0.00011 1.38830 D105 0.35557 -0.00003 0.00000 -0.00008 -0.00008 0.35549 D106 -0.05560 -0.00006 0.00000 -0.00065 -0.00064 -0.05624 D107 -1.98709 0.00004 0.00000 0.00185 0.00184 -1.98525 D108 1.74453 -0.00002 0.00000 -0.00046 -0.00045 1.74408 D109 2.01987 0.00001 0.00000 0.00119 0.00119 2.02106 D110 1.60870 -0.00002 0.00000 0.00062 0.00062 1.60933 D111 -0.32279 0.00008 0.00000 0.00311 0.00311 -0.31968 D112 -2.87435 0.00002 0.00000 0.00081 0.00081 -2.87353 D113 -0.76576 0.00006 0.00000 0.00360 0.00360 -0.76216 D114 -1.17693 0.00003 0.00000 0.00304 0.00303 -1.17390 D115 -3.10842 0.00013 0.00000 0.00553 0.00552 -3.10290 D116 0.62320 0.00006 0.00000 0.00323 0.00322 0.62643 D117 0.00007 0.00000 0.00000 -0.00012 -0.00012 -0.00005 D118 0.41003 0.00003 0.00000 0.00083 0.00083 0.41086 D119 -1.38932 -0.00001 0.00000 0.00038 0.00038 -1.38893 D120 2.34242 -0.00007 0.00000 -0.00194 -0.00194 2.34048 D121 -0.35635 0.00003 0.00000 0.00033 0.00033 -0.35602 D122 0.05362 0.00006 0.00000 0.00127 0.00127 0.05489 D123 -1.74573 0.00003 0.00000 0.00083 0.00083 -1.74491 D124 1.98600 -0.00004 0.00000 -0.00150 -0.00150 1.98451 D125 -2.01995 -0.00001 0.00000 -0.00116 -0.00116 -2.02111 D126 -1.60998 0.00002 0.00000 -0.00022 -0.00022 -1.61020 D127 2.87385 -0.00002 0.00000 -0.00066 -0.00066 2.87319 D128 0.32240 -0.00008 0.00000 -0.00299 -0.00299 0.31942 D129 0.76568 -0.00006 0.00000 -0.00358 -0.00357 0.76210 D130 1.17564 -0.00003 0.00000 -0.00264 -0.00263 1.17301 D131 -0.62371 -0.00006 0.00000 -0.00308 -0.00307 -0.62678 D132 3.10803 -0.00013 0.00000 -0.00541 -0.00540 3.10263 Item Value Threshold Converged? Maximum Force 0.000140 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.009331 0.001800 NO RMS Displacement 0.001478 0.001200 NO Predicted change in Energy=-1.296812D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.405743 -0.001264 0.308023 2 1 0 1.774552 -0.001852 1.318715 3 6 0 0.979993 -1.207114 -0.235288 4 1 0 1.294448 -2.126736 0.226400 5 1 0 0.848336 -1.278959 -1.298994 6 6 0 0.982096 1.205586 -0.234740 7 1 0 0.850870 1.278262 -1.298440 8 1 0 1.297976 2.124402 0.227582 9 6 0 -1.405577 0.001115 -0.308097 10 1 0 -1.773093 0.001245 -1.319267 11 6 0 -0.982238 -1.205486 0.235358 12 1 0 -1.297720 -2.124557 -0.226719 13 1 0 -0.851328 -1.277555 1.299123 14 6 0 -0.980325 1.207193 0.235052 15 1 0 -0.849609 1.279458 1.298828 16 1 0 -1.294194 2.126593 -0.227472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075880 0.000000 3 C 1.389434 2.121063 0.000000 4 H 2.129949 2.436963 1.075984 0.000000 5 H 2.127372 3.056351 1.074228 1.801269 0.000000 6 C 1.389444 2.121112 2.412701 3.378548 2.706195 7 H 2.127392 3.056367 2.706301 3.757115 2.557223 8 H 2.129915 2.436934 3.378515 4.251140 3.757057 9 C 2.878043 3.572079 2.675082 3.479019 2.774994 10 H 3.571144 4.420943 3.196032 4.040693 2.917400 11 C 2.675422 3.197232 2.017885 2.456030 2.389693 12 H 3.478941 4.041423 2.455555 2.631474 2.543691 13 H 2.775890 2.919426 2.390212 2.544837 3.104685 14 C 2.675633 3.197727 3.145305 4.036056 3.446484 15 H 2.776428 2.920337 3.447317 4.165242 4.022088 16 H 3.479107 4.042050 4.035541 4.999788 4.163698 6 7 8 9 10 6 C 0.000000 7 H 1.074225 0.000000 8 H 1.075985 1.801277 0.000000 9 C 2.675279 2.775507 3.479152 0.000000 10 H 3.196514 2.918285 4.041286 1.075886 0.000000 11 C 3.145293 3.447003 4.035788 1.389404 2.120968 12 H 4.035775 4.164638 4.999768 2.129962 2.436940 13 H 3.446762 4.022066 4.164255 2.127286 3.056296 14 C 2.017871 2.389545 2.456010 1.389415 2.121013 15 H 2.390069 3.104421 2.544330 2.127315 3.056316 16 H 2.455566 2.543214 2.631810 2.129921 2.436896 11 12 13 14 15 11 C 0.000000 12 H 1.075981 0.000000 13 H 1.074211 1.801353 0.000000 14 C 2.412679 3.378539 2.706078 0.000000 15 H 2.706198 3.757049 2.557014 1.074210 0.000000 16 H 3.378502 4.251152 3.756973 1.075983 1.801356 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 -1.412232 0.000032 -0.276893 2 1 0 -1.803254 -0.000165 -1.279200 3 6 0 -0.975705 -1.206238 0.256852 4 1 0 -1.301115 -2.125547 -0.197815 5 1 0 -0.820674 -1.278260 1.317391 6 6 0 -0.975604 1.206463 0.256430 7 1 0 -0.820872 1.278963 1.316977 8 1 0 -1.300765 2.125593 -0.198780 9 6 0 1.412000 -0.000201 0.277042 10 1 0 1.801738 -0.000461 1.279855 11 6 0 0.975664 -1.206384 -0.256979 12 1 0 1.300421 -2.125769 0.197994 13 1 0 0.821246 -1.278277 -1.317599 14 6 0 0.975973 1.206295 -0.256552 15 1 0 0.821881 1.278737 -1.317182 16 1 0 1.300816 2.125383 0.198963 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5903286 4.0397028 2.4734720 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8171485430 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619320242 A.U. after 9 cycles Convg = 0.4980D-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 -0.000172464 0.000001061 0.000128199 2 1 0.000129180 0.000003647 -0.000048867 3 6 0.000198263 0.000081339 -0.000150166 4 1 -0.000072300 -0.000038681 0.000031899 5 1 0.000097722 0.000005797 -0.000039742 6 6 0.000194432 -0.000084119 -0.000155071 7 1 0.000100915 -0.000008981 -0.000042620 8 1 -0.000070196 0.000041397 0.000024504 9 6 0.000151710 -0.000000022 -0.000158225 10 1 -0.000162228 0.000003534 0.000058059 11 6 -0.000170328 0.000079055 0.000134690 12 1 0.000051024 -0.000035557 -0.000016078 13 1 -0.000077938 -0.000008305 0.000050205 14 6 -0.000168762 -0.000082117 0.000140929 15 1 -0.000080770 0.000003595 0.000051946 16 1 0.000051742 0.000038357 -0.000009662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000198263 RMS 0.000097190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000054935 RMS 0.000015141 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 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02282 0.00890 0.01725 0.01839 0.02011 Eigenvalues --- 0.02066 0.02396 0.03256 0.03705 0.03949 Eigenvalues --- 0.04007 0.04158 0.04195 0.04493 0.04953 Eigenvalues --- 0.04954 0.05174 0.05313 0.05790 0.05985 Eigenvalues --- 0.06114 0.06820 0.06850 0.09643 0.10041 Eigenvalues --- 0.10306 0.10549 0.11404 0.24761 0.24943 Eigenvalues --- 0.24995 0.25921 0.26966 0.27542 0.27746 Eigenvalues --- 0.28219 0.31675 0.32326 0.32438 0.33067 Eigenvalues --- 0.36483 0.36485 Eigenvectors required to have negative eigenvalues: R11 R20 R25 R14 R22 1 0.31412 -0.31410 -0.23622 0.23611 -0.23523 R12 R16 R24 R13 R21 1 0.23521 0.16352 -0.16347 0.16079 -0.16071 RFO step: Lambda0=2.301388247D-13 Lambda=-2.59049657D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038381 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03312 0.00000 0.00000 -0.00001 -0.00001 2.03311 R2 2.62565 -0.00002 0.00000 -0.00020 -0.00021 2.62544 R3 2.62567 -0.00002 0.00000 -0.00021 -0.00021 2.62546 R4 5.05581 0.00001 0.00000 0.00251 0.00251 5.05833 R5 5.24567 0.00002 0.00000 0.00179 0.00179 5.24746 R6 5.05621 0.00001 0.00000 0.00245 0.00245 5.05866 R7 5.24669 0.00002 0.00000 0.00162 0.00162 5.24831 R8 2.03332 0.00002 0.00000 0.00001 0.00001 2.03333 R9 2.03000 -0.00001 0.00000 0.00001 0.00001 2.03001 R10 5.05517 0.00001 0.00000 0.00264 0.00264 5.05782 R11 3.81325 0.00004 0.00000 0.00391 0.00391 3.81716 R12 4.64033 0.00002 0.00000 0.00220 0.00220 4.64253 R13 4.51685 0.00005 0.00000 0.00296 0.00296 4.51981 R14 4.64122 0.00001 0.00000 0.00206 0.00206 4.64328 R15 5.24398 0.00002 0.00000 0.00215 0.00215 5.24612 R16 4.51587 0.00005 0.00000 0.00318 0.00318 4.51904 R17 2.02999 -0.00001 0.00000 0.00001 0.00001 2.03000 R18 2.03332 0.00002 0.00000 0.00001 0.00001 2.03333 R19 5.05554 0.00001 0.00000 0.00258 0.00258 5.05813 R20 3.81322 0.00004 0.00000 0.00390 0.00390 3.81713 R21 4.51658 0.00005 0.00000 0.00298 0.00298 4.51956 R22 4.64035 0.00002 0.00000 0.00218 0.00218 4.64253 R23 5.24495 0.00002 0.00000 0.00198 0.00198 5.24693 R24 4.51559 0.00005 0.00000 0.00319 0.00319 4.51877 R25 4.64119 0.00001 0.00000 0.00206 0.00206 4.64324 R26 2.03313 0.00000 0.00000 -0.00001 -0.00001 2.03313 R27 2.62559 -0.00002 0.00000 -0.00019 -0.00019 2.62540 R28 2.62561 -0.00002 0.00000 -0.00019 -0.00019 2.62542 R29 2.03331 0.00001 0.00000 0.00001 0.00001 2.03332 R30 2.02996 0.00000 0.00000 0.00001 0.00001 2.02998 R31 2.02996 0.00000 0.00000 0.00001 0.00001 2.02997 R32 2.03331 0.00001 0.00000 0.00001 0.00001 2.03332 A1 2.06224 0.00001 0.00000 0.00025 0.00025 2.06249 A2 2.06231 0.00001 0.00000 0.00024 0.00024 2.06255 A3 1.90841 0.00001 0.00000 0.00038 0.00038 1.90879 A4 1.51384 0.00001 0.00000 0.00054 0.00054 1.51437 A5 1.90876 0.00001 0.00000 0.00033 0.00033 1.90909 A6 1.51424 0.00001 0.00000 0.00047 0.00047 1.51472 A7 2.10324 -0.00001 0.00000 -0.00004 -0.00004 2.10321 A8 1.67906 0.00000 0.00000 0.00006 0.00006 1.67912 A9 1.86604 0.00000 0.00000 0.00008 0.00008 1.86612 A10 1.67921 0.00000 0.00000 0.00003 0.00003 1.67924 A11 1.86597 0.00000 0.00000 0.00009 0.00009 1.86607 A12 0.93550 -0.00001 0.00000 -0.00057 -0.00057 0.93493 A13 1.03825 -0.00001 0.00000 -0.00057 -0.00057 1.03768 A14 1.03828 -0.00001 0.00000 -0.00058 -0.00058 1.03770 A15 0.95719 -0.00001 0.00000 -0.00052 -0.00052 0.95667 A16 2.07649 0.00000 0.00000 0.00044 0.00044 2.07693 A17 2.07464 0.00000 0.00000 0.00016 0.00016 2.07480 A18 1.46250 0.00000 0.00000 -0.00005 -0.00005 1.46245 A19 2.22322 0.00000 0.00000 -0.00052 -0.00052 2.22271 A20 1.98618 0.00001 0.00000 0.00022 0.00022 1.98639 A21 2.28939 -0.00003 0.00000 -0.00120 -0.00120 2.28818 A22 1.52104 -0.00002 0.00000 -0.00086 -0.00086 1.52018 A23 1.49399 -0.00002 0.00000 -0.00057 -0.00057 1.49342 A24 1.43517 0.00001 0.00000 0.00000 0.00000 1.43517 A25 2.14099 0.00001 0.00000 -0.00048 -0.00048 2.14051 A26 0.85218 0.00000 0.00000 -0.00039 -0.00039 0.85179 A27 0.85995 -0.00001 0.00000 -0.00052 -0.00052 0.85943 A28 0.76131 0.00000 0.00000 -0.00039 -0.00039 0.76092 A29 2.07466 0.00000 0.00000 0.00016 0.00016 2.07482 A30 2.07642 0.00000 0.00000 0.00045 0.00045 2.07687 A31 1.46236 0.00000 0.00000 -0.00003 -0.00003 1.46233 A32 2.22341 0.00000 0.00000 -0.00054 -0.00054 2.22287 A33 1.98619 0.00001 0.00000 0.00021 0.00021 1.98641 A34 2.14081 0.00001 0.00000 -0.00046 -0.00046 2.14035 A35 1.43469 0.00002 0.00000 0.00006 0.00006 1.43475 A36 2.28929 -0.00003 0.00000 -0.00119 -0.00119 2.28810 A37 1.49362 -0.00001 0.00000 -0.00051 -0.00051 1.49311 A38 1.52136 -0.00002 0.00000 -0.00091 -0.00091 1.52045 A39 0.85994 -0.00001 0.00000 -0.00052 -0.00052 0.85942 A40 0.85212 0.00000 0.00000 -0.00038 -0.00038 0.85174 A41 0.76133 0.00000 0.00000 -0.00039 -0.00039 0.76094 A42 0.93564 -0.00001 0.00000 -0.00061 -0.00061 0.93503 A43 1.03857 -0.00002 0.00000 -0.00066 -0.00066 1.03790 A44 1.90737 0.00002 0.00000 0.00048 0.00048 1.90786 A45 1.67949 -0.00001 0.00000 -0.00002 -0.00002 1.67947 A46 1.03860 -0.00002 0.00000 -0.00067 -0.00067 1.03792 A47 0.95761 -0.00002 0.00000 -0.00064 -0.00064 0.95697 A48 1.51267 0.00002 0.00000 0.00066 0.00066 1.51333 A49 1.86650 -0.00001 0.00000 -0.00004 -0.00004 1.86646 A50 1.90772 0.00002 0.00000 0.00043 0.00043 1.90815 A51 1.67934 -0.00001 0.00000 0.00000 0.00000 1.67934 A52 1.51307 0.00002 0.00000 0.00060 0.00060 1.51367 A53 1.86655 -0.00001 0.00000 -0.00004 -0.00004 1.86651 A54 2.06213 0.00001 0.00000 0.00022 0.00022 2.06235 A55 2.06218 0.00001 0.00000 0.00022 0.00022 2.06240 A56 2.10328 -0.00001 0.00000 0.00000 0.00000 2.10328 A57 0.85203 0.00000 0.00000 -0.00036 -0.00036 0.85167 A58 0.85998 -0.00001 0.00000 -0.00053 -0.00053 0.85945 A59 1.46228 0.00001 0.00000 -0.00001 -0.00001 1.46227 A60 2.28873 -0.00002 0.00000 -0.00110 -0.00110 2.28764 A61 0.76126 0.00000 0.00000 -0.00039 -0.00039 0.76087 A62 2.22278 0.00000 0.00000 -0.00043 -0.00043 2.22234 A63 1.52061 -0.00002 0.00000 -0.00079 -0.00079 1.51982 A64 1.43587 0.00001 0.00000 -0.00014 -0.00014 1.43573 A65 1.49332 -0.00001 0.00000 -0.00046 -0.00046 1.49286 A66 2.14172 0.00000 0.00000 -0.00064 -0.00064 2.14108 A67 2.07656 0.00000 0.00000 0.00041 0.00041 2.07697 A68 2.07457 0.00001 0.00000 0.00018 0.00018 2.07475 A69 1.98635 0.00000 0.00000 0.00021 0.00021 1.98656 A70 0.85996 -0.00001 0.00000 -0.00052 -0.00052 0.85944 A71 0.85198 0.00000 0.00000 -0.00035 -0.00035 0.85163 A72 1.46213 0.00001 0.00000 0.00002 0.00002 1.46215 A73 2.28867 -0.00002 0.00000 -0.00109 -0.00109 2.28758 A74 0.76129 0.00000 0.00000 -0.00039 -0.00039 0.76090 A75 2.14155 0.00000 0.00000 -0.00061 -0.00061 2.14093 A76 1.49298 -0.00001 0.00000 -0.00042 -0.00042 1.49257 A77 2.22296 0.00000 0.00000 -0.00046 -0.00046 2.22250 A78 1.43539 0.00001 0.00000 -0.00007 -0.00007 1.43532 A79 1.52096 -0.00002 0.00000 -0.00085 -0.00085 1.52011 A80 2.07460 0.00000 0.00000 0.00017 0.00017 2.07477 A81 2.07648 0.00000 0.00000 0.00043 0.00043 2.07690 A82 1.98635 0.00000 0.00000 0.00021 0.00021 1.98657 D1 -0.31923 0.00004 0.00000 0.00183 0.00183 -0.31740 D2 -2.87273 0.00003 0.00000 0.00027 0.00027 -2.87246 D3 2.02242 0.00002 0.00000 0.00051 0.00051 2.02293 D4 1.61076 0.00001 0.00000 0.00051 0.00051 1.61127 D5 -3.10310 0.00001 0.00000 0.00039 0.00039 -3.10271 D6 0.62658 -0.00001 0.00000 -0.00117 -0.00117 0.62541 D7 -0.76146 -0.00002 0.00000 -0.00093 -0.00093 -0.76239 D8 -1.17312 -0.00002 0.00000 -0.00093 -0.00093 -1.17405 D9 -2.34169 0.00003 0.00000 0.00130 0.00130 -2.34039 D10 1.38799 0.00001 0.00000 -0.00026 -0.00026 1.38774 D11 -0.00005 0.00000 0.00000 -0.00002 -0.00002 -0.00006 D12 -0.41171 -0.00001 0.00000 -0.00002 -0.00002 -0.41172 D13 -1.98594 0.00003 0.00000 0.00113 0.00113 -1.98481 D14 1.74374 0.00001 0.00000 -0.00043 -0.00043 1.74332 D15 0.35570 0.00000 0.00000 -0.00019 -0.00019 0.35551 D16 -0.05596 -0.00001 0.00000 -0.00019 -0.00019 -0.05615 D17 2.87239 -0.00003 0.00000 -0.00021 -0.00021 2.87218 D18 0.31895 -0.00004 0.00000 -0.00178 -0.00178 0.31717 D19 -2.02246 -0.00002 0.00000 -0.00050 -0.00050 -2.02296 D20 -1.61162 -0.00001 0.00000 -0.00038 -0.00038 -1.61201 D21 -0.62693 0.00001 0.00000 0.00123 0.00123 -0.62570 D22 3.10281 -0.00001 0.00000 -0.00034 -0.00034 3.10247 D23 0.76140 0.00002 0.00000 0.00094 0.00094 0.76234 D24 1.17224 0.00002 0.00000 0.00106 0.00106 1.17330 D25 -1.38863 -0.00001 0.00000 0.00036 0.00036 -1.38827 D26 2.34112 -0.00003 0.00000 -0.00121 -0.00121 2.33990 D27 -0.00029 0.00000 0.00000 0.00007 0.00007 -0.00023 D28 0.41054 0.00001 0.00000 0.00019 0.00019 0.41073 D29 -1.74457 -0.00001 0.00000 0.00056 0.00056 -1.74401 D30 1.98517 -0.00002 0.00000 -0.00101 -0.00101 1.98416 D31 -0.35624 0.00000 0.00000 0.00027 0.00027 -0.35597 D32 0.05460 0.00001 0.00000 0.00039 0.00039 0.05499 D33 -1.43457 0.00001 0.00000 -0.00001 -0.00001 -1.43458 D34 -2.46308 0.00000 0.00000 0.00011 0.00010 -2.46298 D35 2.14341 0.00001 0.00000 0.00029 0.00029 2.14371 D36 -1.98433 0.00001 0.00000 0.00037 0.00037 -1.98395 D37 2.70577 -0.00001 0.00000 -0.00042 -0.00042 2.70534 D38 1.67725 -0.00001 0.00000 -0.00031 -0.00031 1.67694 D39 0.00057 0.00000 0.00000 -0.00013 -0.00013 0.00044 D40 2.15601 0.00000 0.00000 -0.00004 -0.00004 2.15596 D41 3.09911 0.00000 0.00000 -0.00003 -0.00003 3.09907 D42 2.07059 0.00000 0.00000 0.00008 0.00008 2.07067 D43 0.39390 0.00001 0.00000 0.00026 0.00026 0.39417 D44 2.54935 0.00001 0.00000 0.00035 0.00035 2.54969 D45 -2.72529 0.00000 0.00000 -0.00003 -0.00003 -2.72532 D46 2.52938 0.00000 0.00000 0.00008 0.00008 2.52946 D47 0.85270 0.00001 0.00000 0.00026 0.00026 0.85296 D48 3.00814 0.00001 0.00000 0.00035 0.00035 3.00849 D49 2.46292 0.00000 0.00000 -0.00008 -0.00008 2.46284 D50 1.43432 -0.00001 0.00000 0.00004 0.00005 1.43437 D51 -2.14274 -0.00001 0.00000 -0.00039 -0.00039 -2.14313 D52 1.98529 -0.00001 0.00000 -0.00052 -0.00052 1.98478 D53 -1.67744 0.00001 0.00000 0.00034 0.00034 -1.67709 D54 -2.70603 0.00001 0.00000 0.00047 0.00047 -2.70557 D55 0.00009 0.00000 0.00000 0.00003 0.00003 0.00012 D56 -2.15506 0.00000 0.00000 -0.00010 -0.00010 -2.15516 D57 -2.07144 0.00000 0.00000 0.00005 0.00005 -2.07139 D58 -3.10003 0.00000 0.00000 0.00017 0.00017 -3.09986 D59 -0.39391 -0.00001 0.00000 -0.00026 -0.00026 -0.39417 D60 -2.54906 -0.00001 0.00000 -0.00039 -0.00039 -2.54945 D61 -2.53030 0.00000 0.00000 0.00006 0.00006 -2.53024 D62 2.72429 0.00000 0.00000 0.00018 0.00018 2.72447 D63 -0.85277 -0.00001 0.00000 -0.00025 -0.00025 -0.85302 D64 -3.00792 -0.00001 0.00000 -0.00038 -0.00038 -3.00830 D65 0.39363 0.00001 0.00000 0.00035 0.00035 0.39398 D66 0.85244 0.00001 0.00000 0.00036 0.00036 0.85280 D67 2.14257 0.00001 0.00000 0.00043 0.00043 2.14300 D68 0.00009 0.00000 0.00000 0.00003 0.00003 0.00012 D69 2.54949 0.00001 0.00000 0.00038 0.00038 2.54987 D70 3.00830 0.00001 0.00000 0.00039 0.00039 3.00869 D71 -1.98476 0.00001 0.00000 0.00046 0.00046 -1.98430 D72 2.15595 0.00000 0.00000 0.00006 0.00006 2.15601 D73 3.09913 0.00000 0.00000 0.00001 0.00001 3.09914 D74 -2.72524 0.00000 0.00000 0.00002 0.00002 -2.72522 D75 -1.43511 0.00001 0.00000 0.00009 0.00009 -1.43502 D76 2.70559 -0.00001 0.00000 -0.00031 -0.00031 2.70528 D77 2.07061 0.00000 0.00000 0.00011 0.00011 2.07072 D78 2.52942 0.00000 0.00000 0.00012 0.00012 2.52954 D79 -2.46364 0.00000 0.00000 0.00019 0.00019 -2.46345 D80 1.67707 -0.00001 0.00000 -0.00021 -0.00021 1.67686 D81 -2.02949 0.00000 0.00000 -0.00006 -0.00006 -2.02955 D82 -0.90261 0.00001 0.00000 -0.00026 -0.00026 -0.90287 D83 -0.39363 -0.00001 0.00000 -0.00035 -0.00035 -0.39399 D84 -0.85251 -0.00001 0.00000 -0.00035 -0.00035 -0.85286 D85 -2.14190 -0.00002 0.00000 -0.00053 -0.00053 -2.14243 D86 0.00057 0.00000 0.00000 -0.00013 -0.00013 0.00044 D87 -2.54921 -0.00001 0.00000 -0.00043 -0.00043 -2.54964 D88 -3.00809 -0.00001 0.00000 -0.00043 -0.00043 -3.00852 D89 1.98571 -0.00002 0.00000 -0.00061 -0.00060 1.98510 D90 -2.15501 0.00000 0.00000 -0.00020 -0.00020 -2.15522 D91 -2.07147 0.00000 0.00000 0.00002 0.00002 -2.07145 D92 -2.53035 0.00000 0.00000 0.00002 0.00002 -2.53032 D93 2.46345 -0.00001 0.00000 -0.00016 -0.00016 2.46330 D94 -1.67727 0.00001 0.00000 0.00025 0.00025 -1.67702 D95 -3.10005 0.00000 0.00000 0.00012 0.00012 -3.09993 D96 2.72425 0.00000 0.00000 0.00013 0.00013 2.72438 D97 1.43487 -0.00001 0.00000 -0.00005 -0.00005 1.43481 D98 -2.70586 0.00001 0.00000 0.00035 0.00035 -2.70551 D99 2.02874 0.00001 0.00000 0.00017 0.00017 2.02891 D100 0.90326 -0.00001 0.00000 0.00017 0.00017 0.90343 D101 -0.00029 0.00000 0.00000 0.00007 0.00007 -0.00023 D102 -0.41203 -0.00001 0.00000 0.00007 0.00007 -0.41196 D103 -2.34103 0.00002 0.00000 0.00123 0.00123 -2.33979 D104 1.38830 0.00001 0.00000 -0.00029 -0.00029 1.38800 D105 0.35549 0.00000 0.00000 -0.00010 -0.00010 0.35539 D106 -0.05624 -0.00001 0.00000 -0.00010 -0.00010 -0.05634 D107 -1.98525 0.00002 0.00000 0.00107 0.00107 -1.98418 D108 1.74408 0.00001 0.00000 -0.00046 -0.00046 1.74362 D109 2.02106 0.00002 0.00000 0.00067 0.00067 2.02173 D110 1.60933 0.00001 0.00000 0.00067 0.00067 1.61000 D111 -0.31968 0.00004 0.00000 0.00184 0.00184 -0.31784 D112 -2.87353 0.00003 0.00000 0.00031 0.00031 -2.87323 D113 -0.76216 -0.00001 0.00000 -0.00073 -0.00073 -0.76290 D114 -1.17390 -0.00002 0.00000 -0.00073 -0.00073 -1.17463 D115 -3.10290 0.00001 0.00000 0.00044 0.00044 -3.10246 D116 0.62643 0.00000 0.00000 -0.00109 -0.00109 0.62533 D117 -0.00005 0.00000 0.00000 -0.00002 -0.00002 -0.00006 D118 0.41086 0.00001 0.00000 0.00011 0.00011 0.41097 D119 -1.38893 -0.00001 0.00000 0.00039 0.00039 -1.38854 D120 2.34048 -0.00002 0.00000 -0.00116 -0.00116 2.33932 D121 -0.35602 0.00000 0.00000 0.00018 0.00018 -0.35584 D122 0.05489 0.00001 0.00000 0.00030 0.00030 0.05519 D123 -1.74491 -0.00001 0.00000 0.00059 0.00059 -1.74432 D124 1.98451 -0.00002 0.00000 -0.00096 -0.00096 1.98355 D125 -2.02111 -0.00002 0.00000 -0.00066 -0.00066 -2.02177 D126 -1.61020 -0.00001 0.00000 -0.00054 -0.00054 -1.61074 D127 2.87319 -0.00003 0.00000 -0.00025 -0.00025 2.87294 D128 0.31942 -0.00004 0.00000 -0.00180 -0.00180 0.31762 D129 0.76210 0.00001 0.00000 0.00074 0.00074 0.76285 D130 1.17301 0.00002 0.00000 0.00087 0.00087 1.17388 D131 -0.62678 0.00000 0.00000 0.00115 0.00115 -0.62563 D132 3.10263 -0.00001 0.00000 -0.00040 -0.00040 3.10223 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.002144 0.001800 NO RMS Displacement 0.000384 0.001200 YES Predicted change in Energy=-1.295324D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.406262 -0.001249 0.308155 2 1 0 1.775469 -0.001803 1.318694 3 6 0 0.981027 -1.207010 -0.235480 4 1 0 1.294525 -2.126872 0.226394 5 1 0 0.849230 -1.278709 -1.299183 6 6 0 0.983113 1.205475 -0.234994 7 1 0 0.851689 1.277930 -1.298689 8 1 0 1.298054 2.124567 0.227431 9 6 0 -1.406161 0.001129 -0.308162 10 1 0 -1.774227 0.001293 -1.319128 11 6 0 -0.983246 -1.205400 0.235524 12 1 0 -1.297848 -2.124685 -0.226736 13 1 0 -0.852058 -1.277379 1.299268 14 6 0 -0.981316 1.207100 0.235282 15 1 0 -0.850270 1.279195 1.299034 16 1 0 -1.294311 2.126749 -0.227347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075873 0.000000 3 C 1.389325 2.121113 0.000000 4 H 2.130127 2.437281 1.075989 0.000000 5 H 2.127375 3.056417 1.074232 1.801403 0.000000 6 C 1.389334 2.121155 2.412486 3.378519 2.705844 7 H 2.127392 3.056433 2.705933 3.756948 2.556640 8 H 2.130098 2.437259 3.378491 4.251440 3.756897 9 C 2.879162 3.573435 2.676481 3.479633 2.776130 10 H 3.572613 4.422495 3.197767 4.041654 2.919132 11 C 2.676753 3.198815 2.019955 2.457120 2.391374 12 H 3.479554 4.042309 2.456720 2.631679 2.544752 13 H 2.776837 2.920851 2.391779 2.545686 3.105854 14 C 2.676928 3.199233 3.146480 4.036694 3.447423 15 H 2.777285 2.921617 3.448130 4.165572 4.022674 16 H 3.479688 4.042837 4.036233 5.000124 4.164221 6 7 8 9 10 6 C 0.000000 7 H 1.074230 0.000000 8 H 1.075990 1.801410 0.000000 9 C 2.676645 2.776554 3.479745 0.000000 10 H 3.198175 2.919873 4.042159 1.075884 0.000000 11 C 3.146470 3.447859 4.036469 1.389304 2.121015 12 H 4.036436 4.165019 5.000112 2.130129 2.437220 13 H 3.447663 4.022654 4.164739 2.127309 3.056370 14 C 2.019937 2.391233 2.457099 1.389313 2.121054 15 H 2.391646 3.105613 2.545247 2.127333 3.056388 16 H 2.456718 2.544324 2.631955 2.130093 2.437184 11 12 13 14 15 11 C 0.000000 12 H 1.075984 0.000000 13 H 1.074217 1.801484 0.000000 14 C 2.412501 3.378527 2.705810 0.000000 15 H 2.705911 3.756954 2.556575 1.074216 0.000000 16 H 3.378495 4.251435 3.756890 1.075986 1.801488 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 -1.412693 0.000012 -0.277327 2 1 0 -1.803886 -0.000159 -1.279561 3 6 0 -0.976765 -1.206157 0.256850 4 1 0 -1.301100 -2.125714 -0.198096 5 1 0 -0.821829 -1.278029 1.317418 6 6 0 -0.976702 1.206329 0.256489 7 1 0 -0.822011 1.278611 1.317062 8 1 0 -1.300846 2.125726 -0.198916 9 6 0 1.412521 -0.000156 0.277411 10 1 0 1.802582 -0.000374 1.280097 11 6 0 0.976753 -1.206278 -0.256947 12 1 0 1.300554 -2.125868 0.198301 13 1 0 0.822296 -1.278084 -1.317574 14 6 0 0.976987 1.206222 -0.256584 15 1 0 0.822801 1.278491 -1.317217 16 1 0 1.300835 2.125567 0.199129 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904754 4.0347344 2.4718445 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7680144281 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619321933 A.U. after 8 cycles Convg = 0.2248D-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 -0.000182130 0.000000205 0.000078126 2 1 0.000078295 0.000003255 -0.000034340 3 6 0.000047784 0.000027444 -0.000071146 4 1 -0.000032314 -0.000010284 0.000016572 5 1 0.000057349 0.000008932 -0.000017944 6 6 0.000043844 -0.000029121 -0.000075461 7 1 0.000061203 -0.000011742 -0.000020963 8 1 -0.000030630 0.000012503 0.000010255 9 6 0.000174597 -0.000000577 -0.000117639 10 1 -0.000110219 0.000003155 0.000045983 11 6 -0.000023338 0.000032068 0.000061004 12 1 0.000013818 -0.000009680 -0.000001690 13 1 -0.000043894 -0.000004447 0.000027513 14 6 -0.000021234 -0.000034425 0.000065698 15 1 -0.000047086 0.000000651 0.000029741 16 1 0.000013954 0.000012062 0.000004293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000182130 RMS 0.000055918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027277 RMS 0.000008116 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 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02282 0.00800 0.01669 0.01773 0.01975 Eigenvalues --- 0.02048 0.02399 0.03260 0.03707 0.03898 Eigenvalues --- 0.04006 0.04159 0.04193 0.04468 0.04952 Eigenvalues --- 0.04953 0.05173 0.05332 0.05787 0.05983 Eigenvalues --- 0.06114 0.06819 0.06846 0.09642 0.10036 Eigenvalues --- 0.10300 0.10548 0.11407 0.24768 0.24948 Eigenvalues --- 0.25002 0.25921 0.26978 0.27555 0.27748 Eigenvalues --- 0.28228 0.31681 0.32331 0.32443 0.33073 Eigenvalues --- 0.36483 0.36485 Eigenvectors required to have negative eigenvalues: R11 R20 R25 R14 R12 1 0.31413 -0.31402 -0.23621 0.23612 0.23522 R22 R16 R24 R13 R21 1 -0.23522 0.16355 -0.16342 0.16080 -0.16066 RFO step: Lambda0=4.584908841D-13 Lambda=-6.00721696D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00018292 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03311 -0.00001 0.00000 -0.00002 -0.00002 2.03308 R2 2.62544 -0.00001 0.00000 -0.00012 -0.00012 2.62532 R3 2.62546 -0.00001 0.00000 -0.00013 -0.00013 2.62533 R4 5.05833 -0.00002 0.00000 0.00061 0.00061 5.05894 R5 5.24746 0.00000 0.00000 0.00067 0.00067 5.24813 R6 5.05866 -0.00002 0.00000 0.00055 0.00055 5.05921 R7 5.24831 0.00000 0.00000 0.00054 0.00054 5.24884 R8 2.03333 0.00001 0.00000 0.00002 0.00002 2.03334 R9 2.03001 -0.00001 0.00000 0.00002 0.00002 2.03002 R10 5.05782 -0.00001 0.00000 0.00072 0.00072 5.05853 R11 3.81716 0.00001 0.00000 0.00147 0.00147 3.81863 R12 4.64253 0.00000 0.00000 0.00077 0.00077 4.64330 R13 4.51981 0.00002 0.00000 0.00152 0.00152 4.52132 R14 4.64328 0.00000 0.00000 0.00062 0.00062 4.64390 R15 5.24612 0.00000 0.00000 0.00089 0.00089 5.24702 R16 4.51904 0.00003 0.00000 0.00165 0.00165 4.52069 R17 2.03000 -0.00001 0.00000 0.00002 0.00002 2.03002 R18 2.03333 0.00001 0.00000 0.00002 0.00002 2.03334 R19 5.05813 -0.00001 0.00000 0.00067 0.00067 5.05879 R20 3.81713 0.00001 0.00000 0.00147 0.00147 3.81860 R21 4.51956 0.00003 0.00000 0.00156 0.00156 4.52112 R22 4.64253 0.00000 0.00000 0.00076 0.00076 4.64328 R23 5.24693 0.00000 0.00000 0.00077 0.00077 5.24770 R24 4.51877 0.00003 0.00000 0.00169 0.00169 4.52047 R25 4.64324 0.00000 0.00000 0.00062 0.00062 4.64387 R26 2.03313 -0.00001 0.00000 -0.00002 -0.00002 2.03310 R27 2.62540 -0.00001 0.00000 -0.00011 -0.00011 2.62530 R28 2.62542 -0.00001 0.00000 -0.00011 -0.00011 2.62531 R29 2.03332 0.00001 0.00000 0.00002 0.00002 2.03333 R30 2.02998 0.00000 0.00000 0.00003 0.00003 2.03001 R31 2.02997 0.00000 0.00000 0.00003 0.00003 2.03000 R32 2.03332 0.00001 0.00000 0.00002 0.00002 2.03333 A1 2.06249 0.00000 0.00000 0.00019 0.00019 2.06268 A2 2.06255 0.00000 0.00000 0.00017 0.00017 2.06272 A3 1.90879 0.00001 0.00000 0.00030 0.00030 1.90910 A4 1.51437 0.00001 0.00000 0.00035 0.00035 1.51472 A5 1.90909 0.00001 0.00000 0.00025 0.00025 1.90934 A6 1.51472 0.00000 0.00000 0.00029 0.00029 1.51501 A7 2.10321 0.00000 0.00000 -0.00003 -0.00003 2.10318 A8 1.67912 0.00000 0.00000 0.00014 0.00014 1.67926 A9 1.86612 0.00000 0.00000 0.00014 0.00014 1.86626 A10 1.67924 0.00000 0.00000 0.00012 0.00012 1.67936 A11 1.86607 0.00000 0.00000 0.00015 0.00015 1.86622 A12 0.93493 0.00000 0.00000 -0.00017 -0.00017 0.93476 A13 1.03768 0.00000 0.00000 -0.00021 -0.00021 1.03747 A14 1.03770 0.00000 0.00000 -0.00021 -0.00021 1.03749 A15 0.95667 -0.00001 0.00000 -0.00024 -0.00024 0.95643 A16 2.07693 0.00000 0.00000 0.00014 0.00014 2.07708 A17 2.07480 -0.00001 0.00000 0.00005 0.00005 2.07485 A18 1.46245 0.00000 0.00000 -0.00014 -0.00014 1.46231 A19 2.22271 0.00000 0.00000 -0.00034 -0.00034 2.22237 A20 1.98639 0.00000 0.00000 0.00012 0.00012 1.98651 A21 2.28818 -0.00001 0.00000 -0.00051 -0.00051 2.28767 A22 1.52018 -0.00001 0.00000 -0.00038 -0.00038 1.51979 A23 1.49342 -0.00001 0.00000 -0.00030 -0.00030 1.49313 A24 1.43517 0.00001 0.00000 0.00024 0.00024 1.43540 A25 2.14051 0.00001 0.00000 0.00003 0.00003 2.14055 A26 0.85179 0.00000 0.00000 -0.00013 -0.00013 0.85166 A27 0.85943 0.00000 0.00000 -0.00019 -0.00019 0.85925 A28 0.76092 0.00000 0.00000 -0.00017 -0.00017 0.76075 A29 2.07482 -0.00001 0.00000 0.00005 0.00005 2.07487 A30 2.07687 0.00000 0.00000 0.00015 0.00015 2.07702 A31 1.46233 0.00000 0.00000 -0.00012 -0.00012 1.46222 A32 2.22287 -0.00001 0.00000 -0.00036 -0.00036 2.22251 A33 1.98641 0.00000 0.00000 0.00012 0.00012 1.98652 A34 2.14035 0.00001 0.00000 0.00006 0.00006 2.14041 A35 1.43475 0.00002 0.00000 0.00030 0.00030 1.43506 A36 2.28810 -0.00001 0.00000 -0.00050 -0.00050 2.28761 A37 1.49311 0.00000 0.00000 -0.00024 -0.00024 1.49286 A38 1.52045 -0.00001 0.00000 -0.00043 -0.00043 1.52003 A39 0.85942 0.00000 0.00000 -0.00019 -0.00019 0.85924 A40 0.85174 0.00000 0.00000 -0.00012 -0.00012 0.85162 A41 0.76094 0.00000 0.00000 -0.00017 -0.00017 0.76077 A42 0.93503 0.00000 0.00000 -0.00019 -0.00019 0.93483 A43 1.03790 -0.00001 0.00000 -0.00026 -0.00026 1.03764 A44 1.90786 0.00001 0.00000 0.00043 0.00043 1.90829 A45 1.67947 0.00000 0.00000 0.00007 0.00007 1.67954 A46 1.03792 -0.00001 0.00000 -0.00027 -0.00027 1.03766 A47 0.95697 -0.00001 0.00000 -0.00031 -0.00031 0.95665 A48 1.51333 0.00001 0.00000 0.00050 0.00050 1.51383 A49 1.86646 0.00000 0.00000 0.00006 0.00006 1.86653 A50 1.90815 0.00001 0.00000 0.00038 0.00038 1.90854 A51 1.67934 0.00000 0.00000 0.00009 0.00009 1.67943 A52 1.51367 0.00001 0.00000 0.00044 0.00044 1.51411 A53 1.86651 0.00000 0.00000 0.00006 0.00006 1.86657 A54 2.06235 0.00001 0.00000 0.00021 0.00021 2.06256 A55 2.06240 0.00001 0.00000 0.00019 0.00019 2.06259 A56 2.10328 0.00000 0.00000 -0.00005 -0.00005 2.10323 A57 0.85167 0.00000 0.00000 -0.00010 -0.00010 0.85157 A58 0.85945 -0.00001 0.00000 -0.00020 -0.00020 0.85925 A59 1.46227 0.00000 0.00000 -0.00010 -0.00010 1.46217 A60 2.28764 0.00000 0.00000 -0.00040 -0.00040 2.28724 A61 0.76087 0.00000 0.00000 -0.00015 -0.00015 0.76072 A62 2.22234 0.00000 0.00000 -0.00026 -0.00026 2.22208 A63 1.51982 0.00000 0.00000 -0.00031 -0.00031 1.51951 A64 1.43573 0.00001 0.00000 0.00013 0.00013 1.43585 A65 1.49286 0.00000 0.00000 -0.00018 -0.00018 1.49268 A66 2.14108 0.00001 0.00000 -0.00007 -0.00007 2.14102 A67 2.07697 0.00000 0.00000 0.00012 0.00012 2.07709 A68 2.07475 0.00000 0.00000 0.00009 0.00009 2.07483 A69 1.98656 0.00000 0.00000 0.00007 0.00007 1.98663 A70 0.85944 -0.00001 0.00000 -0.00020 -0.00020 0.85924 A71 0.85163 0.00000 0.00000 -0.00009 -0.00009 0.85153 A72 1.46215 0.00000 0.00000 -0.00008 -0.00008 1.46207 A73 2.28758 0.00000 0.00000 -0.00040 -0.00040 2.28718 A74 0.76090 0.00000 0.00000 -0.00016 -0.00016 0.76074 A75 2.14093 0.00001 0.00000 -0.00004 -0.00004 2.14090 A76 1.49257 0.00000 0.00000 -0.00014 -0.00014 1.49243 A77 2.22250 0.00000 0.00000 -0.00029 -0.00029 2.22222 A78 1.43532 0.00001 0.00000 0.00020 0.00020 1.43552 A79 1.52011 -0.00001 0.00000 -0.00036 -0.00036 1.51975 A80 2.07477 0.00000 0.00000 0.00008 0.00008 2.07485 A81 2.07690 0.00000 0.00000 0.00013 0.00013 2.07703 A82 1.98657 0.00000 0.00000 0.00007 0.00007 1.98664 D1 -0.31740 0.00002 0.00000 0.00112 0.00112 -0.31627 D2 -2.87246 0.00002 0.00000 0.00052 0.00052 -2.87194 D3 2.02293 0.00001 0.00000 0.00047 0.00047 2.02340 D4 1.61127 0.00001 0.00000 0.00038 0.00038 1.61165 D5 -3.10271 0.00000 0.00000 0.00007 0.00007 -3.10264 D6 0.62541 0.00000 0.00000 -0.00054 -0.00054 0.62488 D7 -0.76239 -0.00001 0.00000 -0.00058 -0.00058 -0.76297 D8 -1.17405 -0.00001 0.00000 -0.00067 -0.00067 -1.17472 D9 -2.34039 0.00001 0.00000 0.00066 0.00066 -2.33973 D10 1.38774 0.00001 0.00000 0.00005 0.00005 1.38779 D11 -0.00006 0.00000 0.00000 0.00001 0.00001 -0.00005 D12 -0.41172 0.00000 0.00000 -0.00008 -0.00008 -0.41180 D13 -1.98481 0.00001 0.00000 0.00063 0.00063 -1.98418 D14 1.74332 0.00001 0.00000 0.00002 0.00002 1.74334 D15 0.35551 0.00000 0.00000 -0.00002 -0.00002 0.35549 D16 -0.05615 0.00000 0.00000 -0.00011 -0.00011 -0.05626 D17 2.87218 -0.00002 0.00000 -0.00048 -0.00048 2.87170 D18 0.31717 -0.00002 0.00000 -0.00109 -0.00109 0.31608 D19 -2.02296 -0.00001 0.00000 -0.00047 -0.00047 -2.02343 D20 -1.61201 -0.00001 0.00000 -0.00026 -0.00026 -1.61227 D21 -0.62570 0.00000 0.00000 0.00058 0.00058 -0.62512 D22 3.10247 0.00000 0.00000 -0.00003 -0.00003 3.10244 D23 0.76234 0.00001 0.00000 0.00059 0.00059 0.76293 D24 1.17330 0.00002 0.00000 0.00079 0.00079 1.17409 D25 -1.38827 -0.00001 0.00000 0.00003 0.00003 -1.38824 D26 2.33990 -0.00001 0.00000 -0.00058 -0.00058 2.33932 D27 -0.00023 0.00000 0.00000 0.00004 0.00004 -0.00019 D28 0.41073 0.00000 0.00000 0.00024 0.00024 0.41097 D29 -1.74401 -0.00001 0.00000 0.00009 0.00009 -1.74392 D30 1.98416 -0.00001 0.00000 -0.00052 -0.00052 1.98364 D31 -0.35597 0.00000 0.00000 0.00010 0.00010 -0.35587 D32 0.05499 0.00000 0.00000 0.00030 0.00030 0.05529 D33 -1.43458 0.00000 0.00000 0.00006 0.00006 -1.43452 D34 -2.46298 0.00000 0.00000 0.00013 0.00013 -2.46285 D35 2.14371 0.00001 0.00000 0.00028 0.00028 2.14399 D36 -1.98395 0.00000 0.00000 0.00017 0.00017 -1.98379 D37 2.70534 0.00000 0.00000 -0.00030 -0.00030 2.70504 D38 1.67694 -0.00001 0.00000 -0.00023 -0.00023 1.67671 D39 0.00044 0.00000 0.00000 -0.00007 -0.00007 0.00036 D40 2.15596 0.00000 0.00000 -0.00019 -0.00019 2.15577 D41 3.09907 0.00000 0.00000 -0.00001 -0.00001 3.09906 D42 2.07067 0.00000 0.00000 0.00005 0.00005 2.07072 D43 0.39417 0.00001 0.00000 0.00021 0.00021 0.39438 D44 2.54969 0.00000 0.00000 0.00010 0.00010 2.54979 D45 -2.72532 0.00000 0.00000 0.00001 0.00001 -2.72531 D46 2.52946 0.00000 0.00000 0.00008 0.00008 2.52954 D47 0.85296 0.00001 0.00000 0.00024 0.00024 0.85320 D48 3.00849 0.00000 0.00000 0.00012 0.00012 3.00861 D49 2.46284 0.00000 0.00000 -0.00011 -0.00011 2.46273 D50 1.43437 0.00000 0.00000 -0.00003 -0.00003 1.43434 D51 -2.14313 -0.00001 0.00000 -0.00038 -0.00038 -2.14351 D52 1.98478 -0.00001 0.00000 -0.00031 -0.00031 1.98447 D53 -1.67709 0.00001 0.00000 0.00025 0.00025 -1.67684 D54 -2.70557 0.00000 0.00000 0.00033 0.00033 -2.70523 D55 0.00012 0.00000 0.00000 -0.00002 -0.00002 0.00011 D56 -2.15516 0.00000 0.00000 0.00006 0.00006 -2.15510 D57 -2.07139 0.00000 0.00000 0.00006 0.00006 -2.07133 D58 -3.09986 0.00000 0.00000 0.00014 0.00014 -3.09972 D59 -0.39417 -0.00001 0.00000 -0.00021 -0.00021 -0.39438 D60 -2.54945 0.00000 0.00000 -0.00014 -0.00014 -2.54959 D61 -2.53024 0.00000 0.00000 0.00004 0.00004 -2.53020 D62 2.72447 0.00000 0.00000 0.00012 0.00012 2.72460 D63 -0.85302 -0.00001 0.00000 -0.00023 -0.00023 -0.85325 D64 -3.00830 0.00000 0.00000 -0.00015 -0.00015 -3.00845 D65 0.39398 0.00000 0.00000 0.00025 0.00025 0.39423 D66 0.85280 0.00001 0.00000 0.00027 0.00027 0.85307 D67 2.14300 0.00001 0.00000 0.00039 0.00039 2.14339 D68 0.00012 0.00000 0.00000 -0.00002 -0.00002 0.00011 D69 2.54987 0.00000 0.00000 0.00008 0.00008 2.54995 D70 3.00869 0.00000 0.00000 0.00011 0.00011 3.00880 D71 -1.98430 0.00001 0.00000 0.00022 0.00022 -1.98407 D72 2.15601 0.00000 0.00000 -0.00018 -0.00018 2.15583 D73 3.09914 0.00000 0.00000 -0.00002 -0.00002 3.09912 D74 -2.72522 0.00000 0.00000 0.00000 0.00000 -2.72522 D75 -1.43502 0.00000 0.00000 0.00012 0.00012 -1.43491 D76 2.70528 -0.00001 0.00000 -0.00028 -0.00028 2.70499 D77 2.07072 0.00000 0.00000 0.00006 0.00006 2.07078 D78 2.52954 0.00000 0.00000 0.00008 0.00008 2.52962 D79 -2.46345 0.00001 0.00000 0.00020 0.00020 -2.46325 D80 1.67686 -0.00001 0.00000 -0.00020 -0.00020 1.67665 D81 -2.02955 0.00000 0.00000 -0.00001 -0.00001 -2.02956 D82 -0.90287 0.00001 0.00000 0.00002 0.00002 -0.90285 D83 -0.39399 0.00000 0.00000 -0.00025 -0.00025 -0.39423 D84 -0.85286 -0.00001 0.00000 -0.00026 -0.00026 -0.85312 D85 -2.14243 -0.00001 0.00000 -0.00049 -0.00049 -2.14291 D86 0.00044 0.00000 0.00000 -0.00007 -0.00007 0.00036 D87 -2.54964 0.00000 0.00000 -0.00012 -0.00012 -2.54976 D88 -3.00852 0.00000 0.00000 -0.00013 -0.00013 -3.00865 D89 1.98510 -0.00001 0.00000 -0.00036 -0.00036 1.98475 D90 -2.15522 0.00000 0.00000 0.00005 0.00005 -2.15516 D91 -2.07145 0.00000 0.00000 0.00006 0.00006 -2.07139 D92 -2.53032 0.00000 0.00000 0.00004 0.00004 -2.53028 D93 2.46330 -0.00001 0.00000 -0.00018 -0.00018 2.46312 D94 -1.67702 0.00001 0.00000 0.00023 0.00023 -1.67679 D95 -3.09993 0.00000 0.00000 0.00015 0.00015 -3.09978 D96 2.72438 0.00000 0.00000 0.00013 0.00013 2.72451 D97 1.43481 0.00000 0.00000 -0.00009 -0.00009 1.43472 D98 -2.70551 0.00001 0.00000 0.00032 0.00032 -2.70519 D99 2.02891 0.00000 0.00000 0.00012 0.00012 2.02903 D100 0.90343 -0.00001 0.00000 -0.00011 -0.00011 0.90332 D101 -0.00023 0.00000 0.00000 0.00004 0.00004 -0.00019 D102 -0.41196 0.00000 0.00000 -0.00005 -0.00005 -0.41200 D103 -2.33979 0.00001 0.00000 0.00055 0.00055 -2.33925 D104 1.38800 0.00001 0.00000 0.00002 0.00002 1.38802 D105 0.35539 0.00000 0.00000 0.00000 0.00000 0.35539 D106 -0.05634 0.00000 0.00000 -0.00008 -0.00008 -0.05643 D107 -1.98418 0.00001 0.00000 0.00051 0.00051 -1.98367 D108 1.74362 0.00001 0.00000 -0.00001 -0.00001 1.74360 D109 2.02173 0.00002 0.00000 0.00064 0.00064 2.02237 D110 1.61000 0.00001 0.00000 0.00055 0.00055 1.61055 D111 -0.31784 0.00002 0.00000 0.00114 0.00114 -0.31670 D112 -2.87323 0.00002 0.00000 0.00062 0.00062 -2.87261 D113 -0.76290 -0.00001 0.00000 -0.00048 -0.00048 -0.76338 D114 -1.17463 -0.00001 0.00000 -0.00056 -0.00056 -1.17519 D115 -3.10246 0.00000 0.00000 0.00003 0.00003 -3.10244 D116 0.62533 0.00000 0.00000 -0.00049 -0.00049 0.62484 D117 -0.00006 0.00000 0.00000 0.00001 0.00001 -0.00005 D118 0.41097 0.00001 0.00000 0.00021 0.00021 0.41117 D119 -1.38854 -0.00001 0.00000 0.00006 0.00006 -1.38848 D120 2.33932 0.00000 0.00000 -0.00047 -0.00047 2.33885 D121 -0.35584 0.00000 0.00000 0.00007 0.00007 -0.35577 D122 0.05519 0.00001 0.00000 0.00027 0.00027 0.05546 D123 -1.74432 -0.00001 0.00000 0.00012 0.00012 -1.74419 D124 1.98355 -0.00001 0.00000 -0.00041 -0.00041 1.98313 D125 -2.02177 -0.00002 0.00000 -0.00063 -0.00063 -2.02240 D126 -1.61074 -0.00001 0.00000 -0.00043 -0.00043 -1.61117 D127 2.87294 -0.00002 0.00000 -0.00058 -0.00058 2.87236 D128 0.31762 -0.00002 0.00000 -0.00111 -0.00111 0.31650 D129 0.76285 0.00001 0.00000 0.00049 0.00049 0.76334 D130 1.17388 0.00001 0.00000 0.00069 0.00069 1.17456 D131 -0.62563 0.00000 0.00000 0.00054 0.00054 -0.62509 D132 3.10223 0.00000 0.00000 0.00001 0.00001 3.10224 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001051 0.001800 YES RMS Displacement 0.000183 0.001200 YES Predicted change in Energy=-3.003713D-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) 2.6768 -DE/DX = 0.0 ! ! R5 R(1,13) 2.7768 -DE/DX = 0.0 ! ! R6 R(1,14) 2.6769 -DE/DX = 0.0 ! ! R7 R(1,15) 2.7773 -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) 2.6765 -DE/DX = 0.0 ! ! R11 R(3,11) 2.02 -DE/DX = 0.0 ! ! R12 R(3,12) 2.4567 -DE/DX = 0.0 ! ! R13 R(3,13) 2.3918 -DE/DX = 0.0 ! ! R14 R(4,11) 2.4571 -DE/DX = 0.0 ! ! R15 R(5,9) 2.7761 -DE/DX = 0.0 ! ! R16 R(5,11) 2.3914 -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) 2.6766 -DE/DX = 0.0 ! ! R20 R(6,14) 2.0199 -DE/DX = 0.0 ! ! R21 R(6,15) 2.3916 -DE/DX = 0.0 ! ! R22 R(6,16) 2.4567 -DE/DX = 0.0 ! ! R23 R(7,9) 2.7766 -DE/DX = 0.0 ! ! R24 R(7,14) 2.3912 -DE/DX = 0.0 ! ! R25 R(8,14) 2.4571 -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) 118.172 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1752 -DE/DX = 0.0 ! ! A3 A(2,1,11) 109.3658 -DE/DX = 0.0 ! ! A4 A(2,1,13) 86.7672 -DE/DX = 0.0 ! ! A5 A(2,1,14) 109.3829 -DE/DX = 0.0 ! ! A6 A(2,1,15) 86.7868 -DE/DX = 0.0 ! ! A7 A(3,1,6) 120.5048 -DE/DX = 0.0 ! ! A8 A(3,1,14) 96.2065 -DE/DX = 0.0 ! ! A9 A(3,1,15) 106.9208 -DE/DX = 0.0 ! ! A10 A(6,1,11) 96.2135 -DE/DX = 0.0 ! ! A11 A(6,1,13) 106.9177 -DE/DX = 0.0 ! ! A12 A(11,1,14) 53.5675 -DE/DX = 0.0 ! ! A13 A(11,1,15) 59.4545 -DE/DX = 0.0 ! ! A14 A(13,1,14) 59.4557 -DE/DX = 0.0 ! ! A15 A(13,1,15) 54.8132 -DE/DX = 0.0 ! ! A16 A(1,3,4) 118.9996 -DE/DX = 0.0 ! ! A17 A(1,3,5) 118.8773 -DE/DX = 0.0 ! ! A18 A(1,3,9) 83.7922 -DE/DX = 0.0 ! ! A19 A(1,3,12) 127.3517 -DE/DX = 0.0 ! ! A20 A(4,3,5) 113.8119 -DE/DX = 0.0 ! ! A21 A(4,3,9) 131.1031 -DE/DX = 0.0 ! ! A22 A(4,3,12) 87.0998 -DE/DX = 0.0 ! ! A23 A(4,3,13) 85.5669 -DE/DX = 0.0 ! ! A24 A(5,3,12) 82.2289 -DE/DX = 0.0 ! ! A25 A(5,3,13) 122.6423 -DE/DX = 0.0 ! ! A26 A(9,3,12) 48.8039 -DE/DX = 0.0 ! ! A27 A(9,3,13) 49.2419 -DE/DX = 0.0 ! ! A28 A(12,3,13) 43.5974 -DE/DX = 0.0 ! ! A29 A(1,6,7) 118.8785 -DE/DX = 0.0 ! ! A30 A(1,6,8) 118.9961 -DE/DX = 0.0 ! ! A31 A(1,6,9) 83.7856 -DE/DX = 0.0 ! ! A32 A(1,6,16) 127.3612 -DE/DX = 0.0 ! ! A33 A(7,6,8) 113.8127 -DE/DX = 0.0 ! ! A34 A(7,6,15) 122.6331 -DE/DX = 0.0 ! ! A35 A(7,6,16) 82.2052 -DE/DX = 0.0 ! ! A36 A(8,6,9) 131.0987 -DE/DX = 0.0 ! ! A37 A(8,6,15) 85.5488 -DE/DX = 0.0 ! ! A38 A(8,6,16) 87.1156 -DE/DX = 0.0 ! ! A39 A(9,6,15) 49.2414 -DE/DX = 0.0 ! ! A40 A(9,6,16) 48.801 -DE/DX = 0.0 ! ! A41 A(15,6,16) 43.5987 -DE/DX = 0.0 ! ! A42 A(3,9,6) 53.5732 -DE/DX = 0.0 ! ! A43 A(3,9,7) 59.4674 -DE/DX = 0.0 ! ! A44 A(3,9,10) 109.3122 -DE/DX = 0.0 ! ! A45 A(3,9,14) 96.2264 -DE/DX = 0.0 ! ! A46 A(5,9,6) 59.4687 -DE/DX = 0.0 ! ! A47 A(5,9,7) 54.8301 -DE/DX = 0.0 ! ! A48 A(5,9,10) 86.7074 -DE/DX = 0.0 ! ! A49 A(5,9,14) 106.9405 -DE/DX = 0.0 ! ! A50 A(6,9,10) 109.3291 -DE/DX = 0.0 ! ! A51 A(6,9,11) 96.219 -DE/DX = 0.0 ! ! A52 A(7,9,10) 86.7268 -DE/DX = 0.0 ! ! A53 A(7,9,11) 106.9432 -DE/DX = 0.0 ! ! A54 A(10,9,11) 118.1639 -DE/DX = 0.0 ! ! A55 A(10,9,14) 118.1668 -DE/DX = 0.0 ! ! A56 A(11,9,14) 120.5091 -DE/DX = 0.0 ! ! A57 A(1,11,4) 48.7973 -DE/DX = 0.0 ! ! A58 A(1,11,5) 49.2431 -DE/DX = 0.0 ! ! A59 A(1,11,9) 83.7819 -DE/DX = 0.0 ! ! A60 A(1,11,12) 131.072 -DE/DX = 0.0 ! ! A61 A(4,11,5) 43.5948 -DE/DX = 0.0 ! ! A62 A(4,11,9) 127.331 -DE/DX = 0.0 ! ! A63 A(4,11,12) 87.0791 -DE/DX = 0.0 ! ! A64 A(4,11,13) 82.2611 -DE/DX = 0.0 ! ! A65 A(5,11,12) 85.5348 -DE/DX = 0.0 ! ! A66 A(5,11,13) 122.6751 -DE/DX = 0.0 ! ! A67 A(9,11,12) 119.0019 -DE/DX = 0.0 ! ! A68 A(9,11,13) 118.8742 -DE/DX = 0.0 ! ! A69 A(12,11,13) 113.8214 -DE/DX = 0.0 ! ! A70 A(1,14,7) 49.2423 -DE/DX = 0.0 ! ! A71 A(1,14,8) 48.7946 -DE/DX = 0.0 ! ! A72 A(1,14,9) 83.7749 -DE/DX = 0.0 ! ! A73 A(1,14,16) 131.0685 -DE/DX = 0.0 ! ! A74 A(7,14,8) 43.5964 -DE/DX = 0.0 ! ! A75 A(7,14,15) 122.6665 -DE/DX = 0.0 ! ! A76 A(7,14,16) 85.5177 -DE/DX = 0.0 ! ! A77 A(8,14,9) 127.3401 -DE/DX = 0.0 ! ! A78 A(8,14,15) 82.2377 -DE/DX = 0.0 ! ! A79 A(8,14,16) 87.0959 -DE/DX = 0.0 ! ! A80 A(9,14,15) 118.8758 -DE/DX = 0.0 ! ! A81 A(9,14,16) 118.9978 -DE/DX = 0.0 ! ! A82 A(15,14,16) 113.8218 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -18.1855 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -164.5796 -DE/DX = 0.0 ! ! D3 D(2,1,3,9) 115.9052 -DE/DX = 0.0 ! ! D4 D(2,1,3,12) 92.319 -DE/DX = 0.0 ! ! D5 D(6,1,3,4) -177.7723 -DE/DX = 0.0 ! ! D6 D(6,1,3,5) 35.8336 -DE/DX = 0.0 ! ! D7 D(6,1,3,9) -43.6816 -DE/DX = 0.0 ! ! D8 D(6,1,3,12) -67.2678 -DE/DX = 0.0 ! ! D9 D(14,1,3,4) -134.0944 -DE/DX = 0.0 ! ! D10 D(14,1,3,5) 79.5116 -DE/DX = 0.0 ! ! D11 D(14,1,3,9) -0.0036 -DE/DX = 0.0 ! ! D12 D(14,1,3,12) -23.5899 -DE/DX = 0.0 ! ! D13 D(15,1,3,4) -113.7214 -DE/DX = 0.0 ! ! D14 D(15,1,3,5) 99.8846 -DE/DX = 0.0 ! ! D15 D(15,1,3,9) 20.3694 -DE/DX = 0.0 ! ! D16 D(15,1,3,12) -3.2169 -DE/DX = 0.0 ! ! D17 D(2,1,6,7) 164.5639 -DE/DX = 0.0 ! ! D18 D(2,1,6,8) 18.1724 -DE/DX = 0.0 ! ! D19 D(2,1,6,9) -115.9073 -DE/DX = 0.0 ! ! D20 D(2,1,6,16) -92.3611 -DE/DX = 0.0 ! ! D21 D(3,1,6,7) -35.8499 -DE/DX = 0.0 ! ! D22 D(3,1,6,8) 177.7585 -DE/DX = 0.0 ! ! D23 D(3,1,6,9) 43.6789 -DE/DX = 0.0 ! ! D24 D(3,1,6,16) 67.225 -DE/DX = 0.0 ! ! D25 D(11,1,6,7) -79.5418 -DE/DX = 0.0 ! ! D26 D(11,1,6,8) 134.0666 -DE/DX = 0.0 ! ! D27 D(11,1,6,9) -0.013 -DE/DX = 0.0 ! ! D28 D(11,1,6,16) 23.5331 -DE/DX = 0.0 ! ! D29 D(13,1,6,7) -99.9242 -DE/DX = 0.0 ! ! D30 D(13,1,6,8) 113.6842 -DE/DX = 0.0 ! ! D31 D(13,1,6,9) -20.3954 -DE/DX = 0.0 ! ! D32 D(13,1,6,16) 3.1507 -DE/DX = 0.0 ! ! D33 D(2,1,11,4) -82.1951 -DE/DX = 0.0 ! ! D34 D(2,1,11,5) -141.1183 -DE/DX = 0.0 ! ! D35 D(2,1,11,9) 122.8253 -DE/DX = 0.0 ! ! D36 D(2,1,11,12) -113.6722 -DE/DX = 0.0 ! ! D37 D(6,1,11,4) 155.0047 -DE/DX = 0.0 ! ! D38 D(6,1,11,5) 96.0816 -DE/DX = 0.0 ! ! D39 D(6,1,11,9) 0.0251 -DE/DX = 0.0 ! ! D40 D(6,1,11,12) 123.5276 -DE/DX = 0.0 ! ! D41 D(14,1,11,4) 177.5637 -DE/DX = 0.0 ! ! D42 D(14,1,11,5) 118.6405 -DE/DX = 0.0 ! ! D43 D(14,1,11,9) 22.5841 -DE/DX = 0.0 ! ! D44 D(14,1,11,12) 146.0866 -DE/DX = 0.0 ! ! D45 D(15,1,11,4) -156.1494 -DE/DX = 0.0 ! ! D46 D(15,1,11,5) 144.9275 -DE/DX = 0.0 ! ! D47 D(15,1,11,9) 48.871 -DE/DX = 0.0 ! ! D48 D(15,1,11,12) 172.3735 -DE/DX = 0.0 ! ! D49 D(2,1,14,7) 141.1103 -DE/DX = 0.0 ! ! D50 D(2,1,14,8) 82.1832 -DE/DX = 0.0 ! ! D51 D(2,1,14,9) -122.7923 -DE/DX = 0.0 ! ! D52 D(2,1,14,16) 113.7194 -DE/DX = 0.0 ! ! D53 D(3,1,14,7) -96.0904 -DE/DX = 0.0 ! ! D54 D(3,1,14,8) -155.0175 -DE/DX = 0.0 ! ! D55 D(3,1,14,9) 0.007 -DE/DX = 0.0 ! ! D56 D(3,1,14,16) -123.4813 -DE/DX = 0.0 ! ! D57 D(11,1,14,7) -118.6817 -DE/DX = 0.0 ! ! D58 D(11,1,14,8) -177.6088 -DE/DX = 0.0 ! ! D59 D(11,1,14,9) -22.5843 -DE/DX = 0.0 ! ! D60 D(11,1,14,16) -146.0726 -DE/DX = 0.0 ! ! D61 D(13,1,14,7) -144.972 -DE/DX = 0.0 ! ! D62 D(13,1,14,8) 156.1009 -DE/DX = 0.0 ! ! D63 D(13,1,14,9) -48.8746 -DE/DX = 0.0 ! ! D64 D(13,1,14,16) -172.3629 -DE/DX = 0.0 ! ! D65 D(1,3,9,6) 22.5736 -DE/DX = 0.0 ! ! D66 D(1,3,9,7) 48.8621 -DE/DX = 0.0 ! ! D67 D(1,3,9,10) 122.7851 -DE/DX = 0.0 ! ! D68 D(1,3,9,14) 0.007 -DE/DX = 0.0 ! ! D69 D(4,3,9,6) 146.0967 -DE/DX = 0.0 ! ! D70 D(4,3,9,7) 172.3853 -DE/DX = 0.0 ! ! D71 D(4,3,9,10) -113.6918 -DE/DX = 0.0 ! ! D72 D(4,3,9,14) 123.5301 -DE/DX = 0.0 ! ! D73 D(12,3,9,6) 177.5677 -DE/DX = 0.0 ! ! D74 D(12,3,9,7) -156.1438 -DE/DX = 0.0 ! ! D75 D(12,3,9,10) -82.2209 -DE/DX = 0.0 ! ! D76 D(12,3,9,14) 155.0011 -DE/DX = 0.0 ! ! D77 D(13,3,9,6) 118.6433 -DE/DX = 0.0 ! ! D78 D(13,3,9,7) 144.9319 -DE/DX = 0.0 ! ! D79 D(13,3,9,10) -141.1452 -DE/DX = 0.0 ! ! D80 D(13,3,9,14) 96.0767 -DE/DX = 0.0 ! ! D81 D(11,3,13,1) -116.2845 -DE/DX = 0.0 ! ! D82 D(3,5,9,11) -51.7306 -DE/DX = 0.0 ! ! D83 D(1,6,9,3) -22.5737 -DE/DX = 0.0 ! ! D84 D(1,6,9,5) -48.8654 -DE/DX = 0.0 ! ! D85 D(1,6,9,10) -122.7521 -DE/DX = 0.0 ! ! D86 D(1,6,9,11) 0.0251 -DE/DX = 0.0 ! ! D87 D(8,6,9,3) -146.0836 -DE/DX = 0.0 ! ! D88 D(8,6,9,5) -172.3753 -DE/DX = 0.0 ! ! D89 D(8,6,9,10) 113.738 -DE/DX = 0.0 ! ! D90 D(8,6,9,11) -123.4847 -DE/DX = 0.0 ! ! D91 D(15,6,9,3) -118.6851 -DE/DX = 0.0 ! ! D92 D(15,6,9,5) -144.9768 -DE/DX = 0.0 ! ! D93 D(15,6,9,10) 141.1365 -DE/DX = 0.0 ! ! D94 D(15,6,9,11) -96.0863 -DE/DX = 0.0 ! ! D95 D(16,6,9,3) -177.6129 -DE/DX = 0.0 ! ! D96 D(16,6,9,5) 156.0954 -DE/DX = 0.0 ! ! D97 D(16,6,9,10) 82.2087 -DE/DX = 0.0 ! ! D98 D(16,6,9,11) -155.014 -DE/DX = 0.0 ! ! D99 D(14,6,15,1) 116.2482 -DE/DX = 0.0 ! ! D100 D(6,7,9,14) 51.7625 -DE/DX = 0.0 ! ! D101 D(6,9,11,1) -0.013 -DE/DX = 0.0 ! ! D102 D(6,9,11,4) -23.6035 -DE/DX = 0.0 ! ! D103 D(6,9,11,12) -134.0604 -DE/DX = 0.0 ! ! D104 D(6,9,11,13) 79.5266 -DE/DX = 0.0 ! ! D105 D(7,9,11,1) 20.3622 -DE/DX = 0.0 ! ! D106 D(7,9,11,4) -3.2282 -DE/DX = 0.0 ! ! D107 D(7,9,11,12) -113.6851 -DE/DX = 0.0 ! ! D108 D(7,9,11,13) 99.9019 -DE/DX = 0.0 ! ! D109 D(10,9,11,1) 115.8366 -DE/DX = 0.0 ! ! D110 D(10,9,11,4) 92.2461 -DE/DX = 0.0 ! ! D111 D(10,9,11,12) -18.2107 -DE/DX = 0.0 ! ! D112 D(10,9,11,13) -164.6238 -DE/DX = 0.0 ! ! D113 D(14,9,11,1) -43.7108 -DE/DX = 0.0 ! ! D114 D(14,9,11,4) -67.3012 -DE/DX = 0.0 ! ! D115 D(14,9,11,12) -177.7581 -DE/DX = 0.0 ! ! D116 D(14,9,11,13) 35.8289 -DE/DX = 0.0 ! ! D117 D(3,9,14,1) -0.0036 -DE/DX = 0.0 ! ! D118 D(3,9,14,8) 23.5468 -DE/DX = 0.0 ! ! D119 D(3,9,14,15) -79.5574 -DE/DX = 0.0 ! ! D120 D(3,9,14,16) 134.0332 -DE/DX = 0.0 ! ! D121 D(5,9,14,1) -20.3881 -DE/DX = 0.0 ! ! D122 D(5,9,14,8) 3.1623 -DE/DX = 0.0 ! ! D123 D(5,9,14,15) -99.9419 -DE/DX = 0.0 ! ! D124 D(5,9,14,16) 113.6488 -DE/DX = 0.0 ! ! D125 D(10,9,14,1) -115.8389 -DE/DX = 0.0 ! ! D126 D(10,9,14,8) -92.2885 -DE/DX = 0.0 ! ! D127 D(10,9,14,15) 164.6073 -DE/DX = 0.0 ! ! D128 D(10,9,14,16) 18.198 -DE/DX = 0.0 ! ! D129 D(11,9,14,1) 43.7079 -DE/DX = 0.0 ! ! D130 D(11,9,14,8) 67.2583 -DE/DX = 0.0 ! ! D131 D(11,9,14,15) -35.8459 -DE/DX = 0.0 ! ! D132 D(11,9,14,16) 177.7448 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.406262 -0.001249 0.308155 2 1 0 1.775469 -0.001803 1.318694 3 6 0 0.981027 -1.207010 -0.235480 4 1 0 1.294525 -2.126872 0.226394 5 1 0 0.849230 -1.278709 -1.299183 6 6 0 0.983113 1.205475 -0.234994 7 1 0 0.851689 1.277930 -1.298689 8 1 0 1.298054 2.124567 0.227431 9 6 0 -1.406161 0.001129 -0.308162 10 1 0 -1.774227 0.001293 -1.319128 11 6 0 -0.983246 -1.205400 0.235524 12 1 0 -1.297848 -2.124685 -0.226736 13 1 0 -0.852058 -1.277379 1.299268 14 6 0 -0.981316 1.207100 0.235282 15 1 0 -0.850270 1.279195 1.299034 16 1 0 -1.294311 2.126749 -0.227347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075873 0.000000 3 C 1.389325 2.121113 0.000000 4 H 2.130127 2.437281 1.075989 0.000000 5 H 2.127375 3.056417 1.074232 1.801403 0.000000 6 C 1.389334 2.121155 2.412486 3.378519 2.705844 7 H 2.127392 3.056433 2.705933 3.756948 2.556640 8 H 2.130098 2.437259 3.378491 4.251440 3.756897 9 C 2.879162 3.573435 2.676481 3.479633 2.776130 10 H 3.572613 4.422495 3.197767 4.041654 2.919132 11 C 2.676753 3.198815 2.019955 2.457120 2.391374 12 H 3.479554 4.042309 2.456720 2.631679 2.544752 13 H 2.776837 2.920851 2.391779 2.545686 3.105854 14 C 2.676928 3.199233 3.146480 4.036694 3.447423 15 H 2.777285 2.921617 3.448130 4.165572 4.022674 16 H 3.479688 4.042837 4.036233 5.000124 4.164221 6 7 8 9 10 6 C 0.000000 7 H 1.074230 0.000000 8 H 1.075990 1.801410 0.000000 9 C 2.676645 2.776554 3.479745 0.000000 10 H 3.198175 2.919873 4.042159 1.075884 0.000000 11 C 3.146470 3.447859 4.036469 1.389304 2.121015 12 H 4.036436 4.165019 5.000112 2.130129 2.437220 13 H 3.447663 4.022654 4.164739 2.127309 3.056370 14 C 2.019937 2.391233 2.457099 1.389313 2.121054 15 H 2.391646 3.105613 2.545247 2.127333 3.056388 16 H 2.456718 2.544324 2.631955 2.130093 2.437184 11 12 13 14 15 11 C 0.000000 12 H 1.075984 0.000000 13 H 1.074217 1.801484 0.000000 14 C 2.412501 3.378527 2.705810 0.000000 15 H 2.705911 3.756954 2.556575 1.074216 0.000000 16 H 3.378495 4.251435 3.756890 1.075986 1.801488 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 -1.412693 0.000012 -0.277327 2 1 0 -1.803886 -0.000159 -1.279561 3 6 0 -0.976765 -1.206157 0.256850 4 1 0 -1.301100 -2.125714 -0.198096 5 1 0 -0.821829 -1.278029 1.317418 6 6 0 -0.976702 1.206329 0.256489 7 1 0 -0.822011 1.278611 1.317062 8 1 0 -1.300846 2.125726 -0.198916 9 6 0 1.412521 -0.000156 0.277411 10 1 0 1.802582 -0.000374 1.280097 11 6 0 0.976753 -1.206278 -0.256947 12 1 0 1.300554 -2.125868 0.198301 13 1 0 0.822296 -1.278084 -1.317574 14 6 0 0.976987 1.206222 -0.256584 15 1 0 0.822801 1.278491 -1.317217 16 1 0 1.300835 2.125567 0.199129 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904754 4.0347344 2.4718445 ********************************************************************** 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 -- -11.17064 -11.17001 -11.16993 -11.16973 -11.15037 Alpha occ. eigenvalues -- -11.15036 -1.10058 -1.03224 -0.95530 -0.87203 Alpha occ. eigenvalues -- -0.76465 -0.74767 -0.65468 -0.63083 -0.60688 Alpha occ. eigenvalues -- -0.57224 -0.52889 -0.50787 -0.50748 -0.50298 Alpha occ. eigenvalues -- -0.47908 -0.33722 -0.28107 Alpha virt. eigenvalues -- 0.14401 0.20689 0.28005 0.28796 0.30966 Alpha virt. eigenvalues -- 0.32785 0.33098 0.34112 0.37752 0.38019 Alpha virt. eigenvalues -- 0.38454 0.38823 0.41871 0.53011 0.53983 Alpha virt. eigenvalues -- 0.57303 0.57357 0.87993 0.88837 0.89379 Alpha virt. eigenvalues -- 0.93599 0.97948 0.98263 1.06946 1.07133 Alpha virt. eigenvalues -- 1.07496 1.09160 1.12106 1.14715 1.20024 Alpha virt. eigenvalues -- 1.26129 1.28946 1.29563 1.31543 1.33174 Alpha virt. eigenvalues -- 1.34295 1.38367 1.40640 1.41958 1.43379 Alpha virt. eigenvalues -- 1.45962 1.48841 1.61255 1.62732 1.67692 Alpha virt. eigenvalues -- 1.77694 1.95873 2.00077 2.28259 2.30806 Alpha virt. eigenvalues -- 2.75405 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303500 0.407690 0.438450 -0.044474 -0.049701 0.438455 2 H 0.407690 0.468902 -0.042435 -0.002381 0.002276 -0.042427 3 C 0.438450 -0.042435 5.373453 0.387646 0.397053 -0.112799 4 H -0.044474 -0.002381 0.387646 0.471736 -0.024082 0.003386 5 H -0.049701 0.002276 0.397053 -0.024082 0.474446 0.000553 6 C 0.438455 -0.042427 -0.112799 0.003386 0.000553 5.373431 7 H -0.049697 0.002276 0.000552 -0.000042 0.001854 0.397054 8 H -0.044482 -0.002382 0.003386 -0.000062 -0.000042 0.387648 9 C -0.052677 0.000011 -0.055881 0.001084 -0.006398 -0.055861 10 H 0.000012 0.000004 0.000218 -0.000017 0.000403 0.000220 11 C -0.055831 0.000217 0.093274 -0.010549 -0.021067 -0.018451 12 H 0.001083 -0.000016 -0.010574 -0.000291 -0.000567 0.000187 13 H -0.006377 0.000401 -0.021025 -0.000566 0.000964 0.000462 14 C -0.055808 0.000219 -0.018450 0.000187 0.000462 0.093270 15 H -0.006372 0.000400 0.000461 -0.000011 -0.000005 -0.021031 16 H 0.001083 -0.000016 0.000187 0.000000 -0.000011 -0.010573 7 8 9 10 11 12 1 C -0.049697 -0.044482 -0.052677 0.000012 -0.055831 0.001083 2 H 0.002276 -0.002382 0.000011 0.000004 0.000217 -0.000016 3 C 0.000552 0.003386 -0.055881 0.000218 0.093274 -0.010574 4 H -0.000042 -0.000062 0.001084 -0.000017 -0.010549 -0.000291 5 H 0.001854 -0.000042 -0.006398 0.000403 -0.021067 -0.000567 6 C 0.397054 0.387648 -0.055861 0.000220 -0.018451 0.000187 7 H 0.474439 -0.024083 -0.006393 0.000402 0.000461 -0.000011 8 H -0.024083 0.471757 0.001084 -0.000017 0.000187 0.000000 9 C -0.006393 0.001084 5.303586 0.407688 0.438456 -0.044477 10 H 0.000402 -0.000017 0.407688 0.468982 -0.042458 -0.002381 11 C 0.000461 0.000187 0.438456 -0.042458 5.373458 0.387649 12 H -0.000011 0.000000 -0.044477 -0.002381 0.387649 0.471714 13 H -0.000005 -0.000011 -0.049703 0.002278 0.397037 -0.024067 14 C -0.021073 -0.010549 0.438459 -0.042451 -0.112803 0.003386 15 H 0.000964 -0.000567 -0.049698 0.002277 0.000549 -0.000042 16 H -0.000569 -0.000291 -0.044485 -0.002382 0.003387 -0.000062 13 14 15 16 1 C -0.006377 -0.055808 -0.006372 0.001083 2 H 0.000401 0.000219 0.000400 -0.000016 3 C -0.021025 -0.018450 0.000461 0.000187 4 H -0.000566 0.000187 -0.000011 0.000000 5 H 0.000964 0.000462 -0.000005 -0.000011 6 C 0.000462 0.093270 -0.021031 -0.010573 7 H -0.000005 -0.021073 0.000964 -0.000569 8 H -0.000011 -0.010549 -0.000567 -0.000291 9 C -0.049703 0.438459 -0.049698 -0.044485 10 H 0.002278 -0.042451 0.002277 -0.002382 11 C 0.397037 -0.112803 0.000549 0.003387 12 H -0.024067 0.003386 -0.000042 -0.000062 13 H 0.474391 0.000550 0.001855 -0.000042 14 C 0.000550 5.373435 0.397038 0.387650 15 H 0.001855 0.397038 0.474384 -0.024069 16 H -0.000042 0.387650 -0.024069 0.471737 Mulliken atomic charges: 1 1 C -0.224854 2 H 0.207263 3 C -0.433515 4 H 0.218436 5 H 0.223863 6 C -0.433523 7 H 0.223870 8 H 0.218423 9 C -0.224794 10 H 0.207221 11 C -0.433517 12 H 0.218470 13 H 0.223859 14 C -0.433524 15 H 0.223866 16 H 0.218456 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017591 3 C 0.008783 6 C 0.008770 9 C -0.017573 11 C 0.008813 14 C 0.008798 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.8396 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0004 Y= -0.0003 Z= 0.0000 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3855 YY= -35.6398 ZZ= -36.8778 XY= 0.0006 XZ= 2.0265 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4178 YY= 3.3279 ZZ= 2.0899 XY= 0.0006 XZ= 2.0265 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0126 YYY= -0.0025 ZZZ= 0.0001 XYY= -0.0004 XXY= -0.0017 XXZ= -0.0077 XZZ= 0.0027 YZZ= 0.0012 YYZ= 0.0020 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6230 YYYY= -308.2480 ZZZZ= -86.4872 XXXY= 0.0040 XXXZ= 13.2132 YYYX= 0.0012 YYYZ= -0.0009 ZZZX= 2.6616 ZZZY= -0.0002 XXYY= -111.4671 XXZZ= -73.4699 YYZZ= -68.8282 XXYZ= -0.0003 YYXZ= 4.0317 ZZXY= 0.0002 N-N= 2.317680144281D+02 E-N=-1.001876284214D+03 KE= 2.312270726223D+02 1|1|UNPC-CHWS-280|FTS|RHF|3-21G|C6H10|HL3010|04-Dec-2012|0||# opt=(ts, modredundant,noeigen) freq hf/3-21g||Title Card Required||0,1|C,1.4062 616211,-0.0012487798,0.3081551567|H,1.7754692228,-0.0018033646,1.31869 40275|C,0.9810269638,-1.2070104745,-0.2354796305|H,1.2945251912,-2.126 871605,0.2263942465|H,0.8492298051,-1.2787088812,-1.2991827346|C,0.983 11313,1.2054748551,-0.2349944482|H,0.8516891511,1.2779300081,-1.298689 4995|H,1.298054004,2.1245670305,0.2274305028|C,-1.4061607195,0.0011294 202,-0.3081615818|H,-1.7742271954,0.0012932099,-1.3191279053|C,-0.9832 464339,-1.2054002551,0.2355241289|H,-1.2978483158,-2.1246847188,-0.226 7359361|H,-0.8520583777,-1.2773786746,1.2992684392|C,-0.9813157855,1.2 070998688,0.2352823429|H,-0.8502696589,1.2791952264,1.2990344217|H,-1. 2943112823,2.1267485845,-0.2273471002||Version=EM64W-G09RevC.01|State= 1-A|HF=-231.6193219|RMSD=2.248e-009|RMSF=5.592e-005|Dipole=0.0001564,- 0.0001229,-0.0000019|Quadrupole=-4.0911556,2.4741998,1.6169559,0.00536 74,1.3833512,-0.0010933|PG=C01 [X(C6H10)]||@ SCHOPENHAUER'S LAW OF ENTROPY IF YOU PUT A SPOONFUL OF WINE IN A BARREL FULL OF SEWAGE, YOU GET SEWAGE. IF YOU PUT A SPOONFUL OF SEWAGE IN A BARREL FULL OF WINE, YOU GET SEWAGE. Job cpu time: 0 days 0 hours 0 minutes 30.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 04 15:57:52 2012. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: H:\yr 3\computational lab\Module_3\cope rearrangement\transition structures\Chair_TS_frozen_coordinate_TS_opt_2.chk ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.4062616211,-0.0012487798,0.3081551567 H,0,1.7754692228,-0.0018033646,1.3186940275 C,0,0.9810269638,-1.2070104745,-0.2354796305 H,0,1.2945251912,-2.126871605,0.2263942465 H,0,0.8492298051,-1.2787088812,-1.2991827346 C,0,0.98311313,1.2054748551,-0.2349944482 H,0,0.8516891511,1.2779300081,-1.2986894995 H,0,1.298054004,2.1245670305,0.2274305028 C,0,-1.4061607195,0.0011294202,-0.3081615818 H,0,-1.7742271954,0.0012932099,-1.3191279053 C,0,-0.9832464339,-1.2054002551,0.2355241289 H,0,-1.2978483158,-2.1246847188,-0.2267359361 H,0,-0.8520583777,-1.2773786746,1.2992684392 C,0,-0.9813157855,1.2070998688,0.2352823429 H,0,-0.8502696589,1.2791952264,1.2990344217 H,0,-1.2943112823,2.1267485845,-0.2273471002 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) 2.6768 calculate D2E/DX2 analytically ! ! R5 R(1,13) 2.7768 calculate D2E/DX2 analytically ! ! R6 R(1,14) 2.6769 calculate D2E/DX2 analytically ! ! R7 R(1,15) 2.7773 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) 2.6765 calculate D2E/DX2 analytically ! ! R11 R(3,11) 2.02 calculate D2E/DX2 analytically ! ! R12 R(3,12) 2.4567 calculate D2E/DX2 analytically ! ! R13 R(3,13) 2.3918 calculate D2E/DX2 analytically ! ! R14 R(4,11) 2.4571 calculate D2E/DX2 analytically ! ! R15 R(5,9) 2.7761 calculate D2E/DX2 analytically ! ! R16 R(5,11) 2.3914 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) 2.6766 calculate D2E/DX2 analytically ! ! R20 R(6,14) 2.0199 calculate D2E/DX2 analytically ! ! R21 R(6,15) 2.3916 calculate D2E/DX2 analytically ! ! R22 R(6,16) 2.4567 calculate D2E/DX2 analytically ! ! R23 R(7,9) 2.7766 calculate D2E/DX2 analytically ! ! R24 R(7,14) 2.3912 calculate D2E/DX2 analytically ! ! R25 R(8,14) 2.4571 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) 118.172 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1752 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 109.3658 calculate D2E/DX2 analytically ! ! A4 A(2,1,13) 86.7672 calculate D2E/DX2 analytically ! ! A5 A(2,1,14) 109.3829 calculate D2E/DX2 analytically ! ! A6 A(2,1,15) 86.7868 calculate D2E/DX2 analytically ! ! A7 A(3,1,6) 120.5048 calculate D2E/DX2 analytically ! ! A8 A(3,1,14) 96.2065 calculate D2E/DX2 analytically ! ! A9 A(3,1,15) 106.9208 calculate D2E/DX2 analytically ! ! A10 A(6,1,11) 96.2135 calculate D2E/DX2 analytically ! ! A11 A(6,1,13) 106.9177 calculate D2E/DX2 analytically ! ! A12 A(11,1,14) 53.5675 calculate D2E/DX2 analytically ! ! A13 A(11,1,15) 59.4545 calculate D2E/DX2 analytically ! ! A14 A(13,1,14) 59.4557 calculate D2E/DX2 analytically ! ! A15 A(13,1,15) 54.8132 calculate D2E/DX2 analytically ! ! A16 A(1,3,4) 118.9996 calculate D2E/DX2 analytically ! ! A17 A(1,3,5) 118.8773 calculate D2E/DX2 analytically ! ! A18 A(1,3,9) 83.7922 calculate D2E/DX2 analytically ! ! A19 A(1,3,12) 127.3517 calculate D2E/DX2 analytically ! ! A20 A(4,3,5) 113.8119 calculate D2E/DX2 analytically ! ! A21 A(4,3,9) 131.1031 calculate D2E/DX2 analytically ! ! A22 A(4,3,12) 87.0998 calculate D2E/DX2 analytically ! ! A23 A(4,3,13) 85.5669 calculate D2E/DX2 analytically ! ! A24 A(5,3,12) 82.2289 calculate D2E/DX2 analytically ! ! A25 A(5,3,13) 122.6423 calculate D2E/DX2 analytically ! ! A26 A(9,3,12) 48.8039 calculate D2E/DX2 analytically ! ! A27 A(9,3,13) 49.2419 calculate D2E/DX2 analytically ! ! A28 A(12,3,13) 43.5974 calculate D2E/DX2 analytically ! ! A29 A(1,6,7) 118.8785 calculate D2E/DX2 analytically ! ! A30 A(1,6,8) 118.9961 calculate D2E/DX2 analytically ! ! A31 A(1,6,9) 83.7856 calculate D2E/DX2 analytically ! ! A32 A(1,6,16) 127.3612 calculate D2E/DX2 analytically ! ! A33 A(7,6,8) 113.8127 calculate D2E/DX2 analytically ! ! A34 A(7,6,15) 122.6331 calculate D2E/DX2 analytically ! ! A35 A(7,6,16) 82.2052 calculate D2E/DX2 analytically ! ! A36 A(8,6,9) 131.0987 calculate D2E/DX2 analytically ! ! A37 A(8,6,15) 85.5488 calculate D2E/DX2 analytically ! ! A38 A(8,6,16) 87.1156 calculate D2E/DX2 analytically ! ! A39 A(9,6,15) 49.2414 calculate D2E/DX2 analytically ! ! A40 A(9,6,16) 48.801 calculate D2E/DX2 analytically ! ! A41 A(15,6,16) 43.5987 calculate D2E/DX2 analytically ! ! A42 A(3,9,6) 53.5732 calculate D2E/DX2 analytically ! ! A43 A(3,9,7) 59.4674 calculate D2E/DX2 analytically ! ! A44 A(3,9,10) 109.3122 calculate D2E/DX2 analytically ! ! A45 A(3,9,14) 96.2264 calculate D2E/DX2 analytically ! ! A46 A(5,9,6) 59.4687 calculate D2E/DX2 analytically ! ! A47 A(5,9,7) 54.8301 calculate D2E/DX2 analytically ! ! A48 A(5,9,10) 86.7074 calculate D2E/DX2 analytically ! ! A49 A(5,9,14) 106.9405 calculate D2E/DX2 analytically ! ! A50 A(6,9,10) 109.3291 calculate D2E/DX2 analytically ! ! A51 A(6,9,11) 96.219 calculate D2E/DX2 analytically ! ! A52 A(7,9,10) 86.7268 calculate D2E/DX2 analytically ! ! A53 A(7,9,11) 106.9432 calculate D2E/DX2 analytically ! ! A54 A(10,9,11) 118.1639 calculate D2E/DX2 analytically ! ! A55 A(10,9,14) 118.1668 calculate D2E/DX2 analytically ! ! A56 A(11,9,14) 120.5091 calculate D2E/DX2 analytically ! ! A57 A(1,11,4) 48.7973 calculate D2E/DX2 analytically ! ! A58 A(1,11,5) 49.2431 calculate D2E/DX2 analytically ! ! A59 A(1,11,9) 83.7819 calculate D2E/DX2 analytically ! ! A60 A(1,11,12) 131.072 calculate D2E/DX2 analytically ! ! A61 A(4,11,5) 43.5948 calculate D2E/DX2 analytically ! ! A62 A(4,11,9) 127.331 calculate D2E/DX2 analytically ! ! A63 A(4,11,12) 87.0791 calculate D2E/DX2 analytically ! ! A64 A(4,11,13) 82.2611 calculate D2E/DX2 analytically ! ! A65 A(5,11,12) 85.5348 calculate D2E/DX2 analytically ! ! A66 A(5,11,13) 122.6751 calculate D2E/DX2 analytically ! ! A67 A(9,11,12) 119.0019 calculate D2E/DX2 analytically ! ! A68 A(9,11,13) 118.8742 calculate D2E/DX2 analytically ! ! A69 A(12,11,13) 113.8214 calculate D2E/DX2 analytically ! ! A70 A(1,14,7) 49.2423 calculate D2E/DX2 analytically ! ! A71 A(1,14,8) 48.7946 calculate D2E/DX2 analytically ! ! A72 A(1,14,9) 83.7749 calculate D2E/DX2 analytically ! ! A73 A(1,14,16) 131.0685 calculate D2E/DX2 analytically ! ! A74 A(7,14,8) 43.5964 calculate D2E/DX2 analytically ! ! A75 A(7,14,15) 122.6665 calculate D2E/DX2 analytically ! ! A76 A(7,14,16) 85.5177 calculate D2E/DX2 analytically ! ! A77 A(8,14,9) 127.3401 calculate D2E/DX2 analytically ! ! A78 A(8,14,15) 82.2377 calculate D2E/DX2 analytically ! ! A79 A(8,14,16) 87.0959 calculate D2E/DX2 analytically ! ! A80 A(9,14,15) 118.8758 calculate D2E/DX2 analytically ! ! A81 A(9,14,16) 118.9978 calculate D2E/DX2 analytically ! ! A82 A(15,14,16) 113.8218 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -18.1855 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -164.5796 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,9) 115.9052 calculate D2E/DX2 analytically ! ! D4 D(2,1,3,12) 92.319 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,4) -177.7723 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,5) 35.8336 calculate D2E/DX2 analytically ! ! D7 D(6,1,3,9) -43.6816 calculate D2E/DX2 analytically ! ! D8 D(6,1,3,12) -67.2678 calculate D2E/DX2 analytically ! ! D9 D(14,1,3,4) -134.0944 calculate D2E/DX2 analytically ! ! D10 D(14,1,3,5) 79.5116 calculate D2E/DX2 analytically ! ! D11 D(14,1,3,9) -0.0036 calculate D2E/DX2 analytically ! ! D12 D(14,1,3,12) -23.5899 calculate D2E/DX2 analytically ! ! D13 D(15,1,3,4) -113.7214 calculate D2E/DX2 analytically ! ! D14 D(15,1,3,5) 99.8846 calculate D2E/DX2 analytically ! ! D15 D(15,1,3,9) 20.3694 calculate D2E/DX2 analytically ! ! D16 D(15,1,3,12) -3.2169 calculate D2E/DX2 analytically ! ! D17 D(2,1,6,7) 164.5639 calculate D2E/DX2 analytically ! ! D18 D(2,1,6,8) 18.1724 calculate D2E/DX2 analytically ! ! D19 D(2,1,6,9) -115.9073 calculate D2E/DX2 analytically ! ! D20 D(2,1,6,16) -92.3611 calculate D2E/DX2 analytically ! ! D21 D(3,1,6,7) -35.8499 calculate D2E/DX2 analytically ! ! D22 D(3,1,6,8) 177.7585 calculate D2E/DX2 analytically ! ! D23 D(3,1,6,9) 43.6789 calculate D2E/DX2 analytically ! ! D24 D(3,1,6,16) 67.225 calculate D2E/DX2 analytically ! ! D25 D(11,1,6,7) -79.5418 calculate D2E/DX2 analytically ! ! D26 D(11,1,6,8) 134.0666 calculate D2E/DX2 analytically ! ! D27 D(11,1,6,9) -0.013 calculate D2E/DX2 analytically ! ! D28 D(11,1,6,16) 23.5331 calculate D2E/DX2 analytically ! ! D29 D(13,1,6,7) -99.9242 calculate D2E/DX2 analytically ! ! D30 D(13,1,6,8) 113.6842 calculate D2E/DX2 analytically ! ! D31 D(13,1,6,9) -20.3954 calculate D2E/DX2 analytically ! ! D32 D(13,1,6,16) 3.1507 calculate D2E/DX2 analytically ! ! D33 D(2,1,11,4) -82.1951 calculate D2E/DX2 analytically ! ! D34 D(2,1,11,5) -141.1183 calculate D2E/DX2 analytically ! ! D35 D(2,1,11,9) 122.8253 calculate D2E/DX2 analytically ! ! D36 D(2,1,11,12) -113.6722 calculate D2E/DX2 analytically ! ! D37 D(6,1,11,4) 155.0047 calculate D2E/DX2 analytically ! ! D38 D(6,1,11,5) 96.0816 calculate D2E/DX2 analytically ! ! D39 D(6,1,11,9) 0.0251 calculate D2E/DX2 analytically ! ! D40 D(6,1,11,12) 123.5276 calculate D2E/DX2 analytically ! ! D41 D(14,1,11,4) 177.5637 calculate D2E/DX2 analytically ! ! D42 D(14,1,11,5) 118.6405 calculate D2E/DX2 analytically ! ! D43 D(14,1,11,9) 22.5841 calculate D2E/DX2 analytically ! ! D44 D(14,1,11,12) 146.0866 calculate D2E/DX2 analytically ! ! D45 D(15,1,11,4) -156.1494 calculate D2E/DX2 analytically ! ! D46 D(15,1,11,5) 144.9275 calculate D2E/DX2 analytically ! ! D47 D(15,1,11,9) 48.871 calculate D2E/DX2 analytically ! ! D48 D(15,1,11,12) 172.3735 calculate D2E/DX2 analytically ! ! D49 D(2,1,14,7) 141.1103 calculate D2E/DX2 analytically ! ! D50 D(2,1,14,8) 82.1832 calculate D2E/DX2 analytically ! ! D51 D(2,1,14,9) -122.7923 calculate D2E/DX2 analytically ! ! D52 D(2,1,14,16) 113.7194 calculate D2E/DX2 analytically ! ! D53 D(3,1,14,7) -96.0904 calculate D2E/DX2 analytically ! ! D54 D(3,1,14,8) -155.0175 calculate D2E/DX2 analytically ! ! D55 D(3,1,14,9) 0.007 calculate D2E/DX2 analytically ! ! D56 D(3,1,14,16) -123.4813 calculate D2E/DX2 analytically ! ! D57 D(11,1,14,7) -118.6817 calculate D2E/DX2 analytically ! ! D58 D(11,1,14,8) -177.6088 calculate D2E/DX2 analytically ! ! D59 D(11,1,14,9) -22.5843 calculate D2E/DX2 analytically ! ! D60 D(11,1,14,16) -146.0726 calculate D2E/DX2 analytically ! ! D61 D(13,1,14,7) -144.972 calculate D2E/DX2 analytically ! ! D62 D(13,1,14,8) 156.1009 calculate D2E/DX2 analytically ! ! D63 D(13,1,14,9) -48.8746 calculate D2E/DX2 analytically ! ! D64 D(13,1,14,16) -172.3629 calculate D2E/DX2 analytically ! ! D65 D(1,3,9,6) 22.5736 calculate D2E/DX2 analytically ! ! D66 D(1,3,9,7) 48.8621 calculate D2E/DX2 analytically ! ! D67 D(1,3,9,10) 122.7851 calculate D2E/DX2 analytically ! ! D68 D(1,3,9,14) 0.007 calculate D2E/DX2 analytically ! ! D69 D(4,3,9,6) 146.0967 calculate D2E/DX2 analytically ! ! D70 D(4,3,9,7) 172.3853 calculate D2E/DX2 analytically ! ! D71 D(4,3,9,10) -113.6918 calculate D2E/DX2 analytically ! ! D72 D(4,3,9,14) 123.5301 calculate D2E/DX2 analytically ! ! D73 D(12,3,9,6) 177.5677 calculate D2E/DX2 analytically ! ! D74 D(12,3,9,7) -156.1438 calculate D2E/DX2 analytically ! ! D75 D(12,3,9,10) -82.2209 calculate D2E/DX2 analytically ! ! D76 D(12,3,9,14) 155.0011 calculate D2E/DX2 analytically ! ! D77 D(13,3,9,6) 118.6433 calculate D2E/DX2 analytically ! ! D78 D(13,3,9,7) 144.9319 calculate D2E/DX2 analytically ! ! D79 D(13,3,9,10) -141.1452 calculate D2E/DX2 analytically ! ! D80 D(13,3,9,14) 96.0767 calculate D2E/DX2 analytically ! ! D81 D(11,3,13,1) -116.2845 calculate D2E/DX2 analytically ! ! D82 D(3,5,9,11) -51.7306 calculate D2E/DX2 analytically ! ! D83 D(1,6,9,3) -22.5737 calculate D2E/DX2 analytically ! ! D84 D(1,6,9,5) -48.8654 calculate D2E/DX2 analytically ! ! D85 D(1,6,9,10) -122.7521 calculate D2E/DX2 analytically ! ! D86 D(1,6,9,11) 0.0251 calculate D2E/DX2 analytically ! ! D87 D(8,6,9,3) -146.0836 calculate D2E/DX2 analytically ! ! D88 D(8,6,9,5) -172.3753 calculate D2E/DX2 analytically ! ! D89 D(8,6,9,10) 113.738 calculate D2E/DX2 analytically ! ! D90 D(8,6,9,11) -123.4847 calculate D2E/DX2 analytically ! ! D91 D(15,6,9,3) -118.6851 calculate D2E/DX2 analytically ! ! D92 D(15,6,9,5) -144.9768 calculate D2E/DX2 analytically ! ! D93 D(15,6,9,10) 141.1365 calculate D2E/DX2 analytically ! ! D94 D(15,6,9,11) -96.0863 calculate D2E/DX2 analytically ! ! D95 D(16,6,9,3) -177.6129 calculate D2E/DX2 analytically ! ! D96 D(16,6,9,5) 156.0954 calculate D2E/DX2 analytically ! ! D97 D(16,6,9,10) 82.2087 calculate D2E/DX2 analytically ! ! D98 D(16,6,9,11) -155.014 calculate D2E/DX2 analytically ! ! D99 D(14,6,15,1) 116.2482 calculate D2E/DX2 analytically ! ! D100 D(6,7,9,14) 51.7625 calculate D2E/DX2 analytically ! ! D101 D(6,9,11,1) -0.013 calculate D2E/DX2 analytically ! ! D102 D(6,9,11,4) -23.6035 calculate D2E/DX2 analytically ! ! D103 D(6,9,11,12) -134.0604 calculate D2E/DX2 analytically ! ! D104 D(6,9,11,13) 79.5266 calculate D2E/DX2 analytically ! ! D105 D(7,9,11,1) 20.3622 calculate D2E/DX2 analytically ! ! D106 D(7,9,11,4) -3.2282 calculate D2E/DX2 analytically ! ! D107 D(7,9,11,12) -113.6851 calculate D2E/DX2 analytically ! ! D108 D(7,9,11,13) 99.9019 calculate D2E/DX2 analytically ! ! D109 D(10,9,11,1) 115.8366 calculate D2E/DX2 analytically ! ! D110 D(10,9,11,4) 92.2461 calculate D2E/DX2 analytically ! ! D111 D(10,9,11,12) -18.2107 calculate D2E/DX2 analytically ! ! D112 D(10,9,11,13) -164.6238 calculate D2E/DX2 analytically ! ! D113 D(14,9,11,1) -43.7108 calculate D2E/DX2 analytically ! ! D114 D(14,9,11,4) -67.3012 calculate D2E/DX2 analytically ! ! D115 D(14,9,11,12) -177.7581 calculate D2E/DX2 analytically ! ! D116 D(14,9,11,13) 35.8289 calculate D2E/DX2 analytically ! ! D117 D(3,9,14,1) -0.0036 calculate D2E/DX2 analytically ! ! D118 D(3,9,14,8) 23.5468 calculate D2E/DX2 analytically ! ! D119 D(3,9,14,15) -79.5574 calculate D2E/DX2 analytically ! ! D120 D(3,9,14,16) 134.0332 calculate D2E/DX2 analytically ! ! D121 D(5,9,14,1) -20.3881 calculate D2E/DX2 analytically ! ! D122 D(5,9,14,8) 3.1623 calculate D2E/DX2 analytically ! ! D123 D(5,9,14,15) -99.9419 calculate D2E/DX2 analytically ! ! D124 D(5,9,14,16) 113.6488 calculate D2E/DX2 analytically ! ! D125 D(10,9,14,1) -115.8389 calculate D2E/DX2 analytically ! ! D126 D(10,9,14,8) -92.2885 calculate D2E/DX2 analytically ! ! D127 D(10,9,14,15) 164.6073 calculate D2E/DX2 analytically ! ! D128 D(10,9,14,16) 18.198 calculate D2E/DX2 analytically ! ! D129 D(11,9,14,1) 43.7079 calculate D2E/DX2 analytically ! ! D130 D(11,9,14,8) 67.2583 calculate D2E/DX2 analytically ! ! D131 D(11,9,14,15) -35.8459 calculate D2E/DX2 analytically ! ! D132 D(11,9,14,16) 177.7448 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 1.406262 -0.001249 0.308155 2 1 0 1.775469 -0.001803 1.318694 3 6 0 0.981027 -1.207010 -0.235480 4 1 0 1.294525 -2.126872 0.226394 5 1 0 0.849230 -1.278709 -1.299183 6 6 0 0.983113 1.205475 -0.234994 7 1 0 0.851689 1.277930 -1.298689 8 1 0 1.298054 2.124567 0.227431 9 6 0 -1.406161 0.001129 -0.308162 10 1 0 -1.774227 0.001293 -1.319128 11 6 0 -0.983246 -1.205400 0.235524 12 1 0 -1.297848 -2.124685 -0.226736 13 1 0 -0.852058 -1.277379 1.299268 14 6 0 -0.981316 1.207100 0.235282 15 1 0 -0.850270 1.279195 1.299034 16 1 0 -1.294311 2.126749 -0.227347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075873 0.000000 3 C 1.389325 2.121113 0.000000 4 H 2.130127 2.437281 1.075989 0.000000 5 H 2.127375 3.056417 1.074232 1.801403 0.000000 6 C 1.389334 2.121155 2.412486 3.378519 2.705844 7 H 2.127392 3.056433 2.705933 3.756948 2.556640 8 H 2.130098 2.437259 3.378491 4.251440 3.756897 9 C 2.879162 3.573435 2.676481 3.479633 2.776130 10 H 3.572613 4.422495 3.197767 4.041654 2.919132 11 C 2.676753 3.198815 2.019955 2.457120 2.391374 12 H 3.479554 4.042309 2.456720 2.631679 2.544752 13 H 2.776837 2.920851 2.391779 2.545686 3.105854 14 C 2.676928 3.199233 3.146480 4.036694 3.447423 15 H 2.777285 2.921617 3.448130 4.165572 4.022674 16 H 3.479688 4.042837 4.036233 5.000124 4.164221 6 7 8 9 10 6 C 0.000000 7 H 1.074230 0.000000 8 H 1.075990 1.801410 0.000000 9 C 2.676645 2.776554 3.479745 0.000000 10 H 3.198175 2.919873 4.042159 1.075884 0.000000 11 C 3.146470 3.447859 4.036469 1.389304 2.121015 12 H 4.036436 4.165019 5.000112 2.130129 2.437220 13 H 3.447663 4.022654 4.164739 2.127309 3.056370 14 C 2.019937 2.391233 2.457099 1.389313 2.121054 15 H 2.391646 3.105613 2.545247 2.127333 3.056388 16 H 2.456718 2.544324 2.631955 2.130093 2.437184 11 12 13 14 15 11 C 0.000000 12 H 1.075984 0.000000 13 H 1.074217 1.801484 0.000000 14 C 2.412501 3.378527 2.705810 0.000000 15 H 2.705911 3.756954 2.556575 1.074216 0.000000 16 H 3.378495 4.251435 3.756890 1.075986 1.801488 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 -1.412693 0.000012 -0.277327 2 1 0 -1.803886 -0.000159 -1.279561 3 6 0 -0.976765 -1.206157 0.256850 4 1 0 -1.301100 -2.125714 -0.198096 5 1 0 -0.821829 -1.278029 1.317418 6 6 0 -0.976702 1.206329 0.256489 7 1 0 -0.822011 1.278611 1.317062 8 1 0 -1.300846 2.125726 -0.198916 9 6 0 1.412521 -0.000156 0.277411 10 1 0 1.802582 -0.000374 1.280097 11 6 0 0.976753 -1.206278 -0.256947 12 1 0 1.300554 -2.125868 0.198301 13 1 0 0.822296 -1.278084 -1.317574 14 6 0 0.976987 1.206222 -0.256584 15 1 0 0.822801 1.278491 -1.317217 16 1 0 1.300835 2.125567 0.199129 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904754 4.0347344 2.4718445 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7680144281 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: H:\yr 3\computational lab\Module_3\cope rearrangement\transition structures\Chair_TS_frozen_coordinate_TS_opt_2.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619321933 A.U. after 1 cycles Convg = 0.8580D-09 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652463. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.37D+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= 7.06D-05 3.27D-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= 4.65D-08 6.63D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.07D-10 5.47D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 7.26D-12 7.18D-07. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 6.52D-13 2.11D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.04D-14 5.57D-08. Inverted reduced A of dimension 31 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.87D-07 1.35D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 9.36D-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 2.75D-08. Inverted reduced A of dimension 302 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17064 -11.17001 -11.16993 -11.16973 -11.15037 Alpha occ. eigenvalues -- -11.15036 -1.10058 -1.03224 -0.95530 -0.87203 Alpha occ. eigenvalues -- -0.76465 -0.74767 -0.65468 -0.63083 -0.60688 Alpha occ. eigenvalues -- -0.57224 -0.52889 -0.50787 -0.50748 -0.50298 Alpha occ. eigenvalues -- -0.47908 -0.33722 -0.28107 Alpha virt. eigenvalues -- 0.14401 0.20689 0.28005 0.28796 0.30966 Alpha virt. eigenvalues -- 0.32785 0.33098 0.34112 0.37752 0.38019 Alpha virt. eigenvalues -- 0.38454 0.38823 0.41871 0.53011 0.53983 Alpha virt. eigenvalues -- 0.57303 0.57357 0.87993 0.88837 0.89379 Alpha virt. eigenvalues -- 0.93599 0.97948 0.98263 1.06946 1.07133 Alpha virt. eigenvalues -- 1.07496 1.09160 1.12106 1.14715 1.20024 Alpha virt. eigenvalues -- 1.26129 1.28946 1.29563 1.31543 1.33174 Alpha virt. eigenvalues -- 1.34295 1.38367 1.40640 1.41958 1.43379 Alpha virt. eigenvalues -- 1.45962 1.48841 1.61255 1.62732 1.67692 Alpha virt. eigenvalues -- 1.77694 1.95873 2.00077 2.28259 2.30806 Alpha virt. eigenvalues -- 2.75405 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303500 0.407690 0.438450 -0.044474 -0.049701 0.438455 2 H 0.407690 0.468902 -0.042435 -0.002381 0.002276 -0.042427 3 C 0.438450 -0.042435 5.373453 0.387646 0.397053 -0.112799 4 H -0.044474 -0.002381 0.387646 0.471736 -0.024082 0.003386 5 H -0.049701 0.002276 0.397053 -0.024082 0.474446 0.000553 6 C 0.438455 -0.042427 -0.112799 0.003386 0.000553 5.373432 7 H -0.049697 0.002276 0.000552 -0.000042 0.001854 0.397054 8 H -0.044482 -0.002382 0.003386 -0.000062 -0.000042 0.387648 9 C -0.052677 0.000011 -0.055881 0.001084 -0.006398 -0.055861 10 H 0.000012 0.000004 0.000218 -0.000017 0.000403 0.000220 11 C -0.055831 0.000217 0.093274 -0.010549 -0.021067 -0.018451 12 H 0.001083 -0.000016 -0.010574 -0.000291 -0.000567 0.000187 13 H -0.006377 0.000401 -0.021025 -0.000566 0.000964 0.000462 14 C -0.055808 0.000219 -0.018450 0.000187 0.000462 0.093270 15 H -0.006372 0.000400 0.000461 -0.000011 -0.000005 -0.021031 16 H 0.001083 -0.000016 0.000187 0.000000 -0.000011 -0.010573 7 8 9 10 11 12 1 C -0.049697 -0.044482 -0.052677 0.000012 -0.055831 0.001083 2 H 0.002276 -0.002382 0.000011 0.000004 0.000217 -0.000016 3 C 0.000552 0.003386 -0.055881 0.000218 0.093274 -0.010574 4 H -0.000042 -0.000062 0.001084 -0.000017 -0.010549 -0.000291 5 H 0.001854 -0.000042 -0.006398 0.000403 -0.021067 -0.000567 6 C 0.397054 0.387648 -0.055861 0.000220 -0.018451 0.000187 7 H 0.474439 -0.024083 -0.006393 0.000402 0.000461 -0.000011 8 H -0.024083 0.471757 0.001084 -0.000017 0.000187 0.000000 9 C -0.006393 0.001084 5.303586 0.407688 0.438456 -0.044477 10 H 0.000402 -0.000017 0.407688 0.468982 -0.042458 -0.002381 11 C 0.000461 0.000187 0.438456 -0.042458 5.373458 0.387649 12 H -0.000011 0.000000 -0.044477 -0.002381 0.387649 0.471714 13 H -0.000005 -0.000011 -0.049703 0.002278 0.397037 -0.024067 14 C -0.021073 -0.010549 0.438459 -0.042451 -0.112803 0.003386 15 H 0.000964 -0.000567 -0.049698 0.002277 0.000549 -0.000042 16 H -0.000569 -0.000291 -0.044485 -0.002382 0.003387 -0.000062 13 14 15 16 1 C -0.006377 -0.055808 -0.006372 0.001083 2 H 0.000401 0.000219 0.000400 -0.000016 3 C -0.021025 -0.018450 0.000461 0.000187 4 H -0.000566 0.000187 -0.000011 0.000000 5 H 0.000964 0.000462 -0.000005 -0.000011 6 C 0.000462 0.093270 -0.021031 -0.010573 7 H -0.000005 -0.021073 0.000964 -0.000569 8 H -0.000011 -0.010549 -0.000567 -0.000291 9 C -0.049703 0.438459 -0.049698 -0.044485 10 H 0.002278 -0.042451 0.002277 -0.002382 11 C 0.397037 -0.112803 0.000549 0.003387 12 H -0.024067 0.003386 -0.000042 -0.000062 13 H 0.474391 0.000550 0.001855 -0.000042 14 C 0.000550 5.373435 0.397038 0.387650 15 H 0.001855 0.397038 0.474384 -0.024069 16 H -0.000042 0.387650 -0.024069 0.471737 Mulliken atomic charges: 1 1 C -0.224854 2 H 0.207263 3 C -0.433515 4 H 0.218436 5 H 0.223863 6 C -0.433523 7 H 0.223870 8 H 0.218423 9 C -0.224794 10 H 0.207221 11 C -0.433517 12 H 0.218470 13 H 0.223859 14 C -0.433524 15 H 0.223866 16 H 0.218456 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017591 3 C 0.008783 6 C 0.008770 9 C -0.017573 11 C 0.008813 14 C 0.008798 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.212576 2 H 0.027455 3 C 0.084226 4 H 0.018075 5 H -0.009740 6 C 0.084215 7 H -0.009730 8 H 0.018054 9 C -0.212675 10 H 0.027445 11 C 0.084231 12 H 0.018101 13 H -0.009699 14 C 0.084231 15 H -0.009690 16 H 0.018076 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.185121 2 H 0.000000 3 C 0.092561 4 H 0.000000 5 H 0.000000 6 C 0.092539 7 H 0.000000 8 H 0.000000 9 C -0.185230 10 H 0.000000 11 C 0.092633 12 H 0.000000 13 H 0.000000 14 C 0.092618 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8396 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0004 Y= -0.0003 Z= 0.0000 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3855 YY= -35.6398 ZZ= -36.8778 XY= 0.0006 XZ= 2.0265 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4178 YY= 3.3279 ZZ= 2.0899 XY= 0.0006 XZ= 2.0265 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0126 YYY= -0.0025 ZZZ= 0.0001 XYY= -0.0004 XXY= -0.0017 XXZ= -0.0077 XZZ= 0.0027 YZZ= 0.0012 YYZ= 0.0020 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6230 YYYY= -308.2480 ZZZZ= -86.4872 XXXY= 0.0040 XXXZ= 13.2132 YYYX= 0.0012 YYYZ= -0.0009 ZZZX= 2.6616 ZZZY= -0.0002 XXYY= -111.4671 XXZZ= -73.4698 YYZZ= -68.8282 XXYZ= -0.0003 YYXZ= 4.0317 ZZXY= 0.0002 N-N= 2.317680144281D+02 E-N=-1.001876284585D+03 KE= 2.312270727495D+02 Exact polarizability: 64.169 0.001 70.930 5.816 0.000 49.761 Approx polarizability: 63.902 0.000 69.178 7.409 0.000 45.877 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -818.0174 -4.6735 -4.4391 -0.0008 -0.0006 0.0005 Low frequencies --- 3.8989 209.5011 396.1897 ****** 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 -- -818.0174 209.5011 396.1896 Red. masses -- 9.8846 2.2185 6.7577 Frc consts -- 3.8970 0.0574 0.6250 IR Inten -- 5.9238 1.5692 0.0000 Raman Activ -- 0.0000 0.0000 16.8092 Depolar (P) -- 0.7236 0.4994 0.3857 Depolar (U) -- 0.8396 0.6661 0.5567 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 -0.05 0.05 0.16 0.20 0.15 0.15 -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 -0.05 -0.05 -0.16 0.20 -0.15 -0.16 -0.02 0.01 14 6 0.43 -0.07 -0.06 0.04 0.03 0.15 -0.33 0.00 0.04 15 1 -0.20 -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 -- 419.2715 421.9562 496.9630 Red. masses -- 4.3766 1.9985 1.8037 Frc consts -- 0.4533 0.2096 0.2625 IR Inten -- 0.0000 6.3635 0.0000 Raman Activ -- 17.1890 0.0001 3.8578 Depolar (P) -- 0.7500 0.6177 0.5426 Depolar (U) -- 0.8571 0.7637 0.7035 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 -- 528.1116 574.9904 876.0885 Red. masses -- 1.5773 2.6390 1.5994 Frc consts -- 0.2592 0.5141 0.7233 IR Inten -- 1.2856 0.0000 169.5904 Raman Activ -- 0.0001 36.2683 0.1620 Depolar (P) -- 0.7221 0.7496 0.7219 Depolar (U) -- 0.8386 0.8569 0.8385 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 -0.02 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 -0.27 0.00 0.15 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 0.02 -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 -- 876.7510 905.2936 909.7321 Red. masses -- 1.3943 1.1817 1.1449 Frc consts -- 0.6315 0.5706 0.5583 IR Inten -- 2.8603 30.2543 0.0028 Raman Activ -- 9.6033 0.0001 0.7446 Depolar (P) -- 0.7210 0.7415 0.7500 Depolar (U) -- 0.8379 0.8516 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 0.37 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 0.26 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 0.13 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 0.28 0.20 -0.07 16 1 -0.35 -0.01 0.17 -0.42 0.02 0.16 -0.21 -0.11 0.26 13 14 15 A A A Frequencies -- 1019.2512 1086.9839 1097.1842 Red. masses -- 1.2975 1.9489 1.2747 Frc consts -- 0.7942 1.3567 0.9041 IR Inten -- 3.4376 0.0003 38.3560 Raman Activ -- 0.0000 36.7119 0.0003 Depolar (P) -- 0.2365 0.1279 0.0572 Depolar (U) -- 0.3825 0.2268 0.1083 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 -0.11 -0.14 0.20 5 1 0.24 0.29 -0.10 0.02 -0.09 -0.01 0.24 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 -0.12 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 -0.11 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 0.25 0.08 -0.05 16 1 -0.01 -0.15 0.23 -0.14 -0.22 0.28 -0.12 -0.14 0.20 16 17 18 A A A Frequencies -- 1107.5411 1135.3583 1137.5750 Red. masses -- 1.0523 1.7007 1.0262 Frc consts -- 0.7605 1.2916 0.7824 IR Inten -- 0.0000 4.3772 2.7734 Raman Activ -- 3.5603 0.0000 0.0000 Depolar (P) -- 0.7500 0.1288 0.7484 Depolar (U) -- 0.8571 0.2282 0.8561 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 -0.05 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 -0.05 19 20 21 A A A Frequencies -- 1165.0472 1222.2271 1247.5748 Red. masses -- 1.2569 1.1707 1.2330 Frc consts -- 1.0052 1.0304 1.1307 IR Inten -- 0.0000 0.0001 0.0000 Raman Activ -- 21.0177 12.6241 7.7091 Depolar (P) -- 0.6670 0.0870 0.7500 Depolar (U) -- 0.8003 0.1601 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 2 1 0.20 0.00 -0.04 -0.28 0.00 0.07 0.00 0.01 0.00 3 6 0.03 0.06 -0.02 0.03 -0.03 0.04 0.07 -0.01 -0.02 4 1 -0.40 0.20 0.00 0.04 -0.02 0.01 -0.34 0.06 0.09 5 1 -0.16 0.01 0.01 -0.43 -0.03 0.12 -0.33 0.05 0.05 6 6 0.03 -0.06 -0.02 0.03 0.03 0.04 -0.07 -0.01 0.02 7 1 -0.16 -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 0.06 -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 -0.03 -0.02 -0.01 -0.34 -0.06 0.09 13 1 0.16 0.01 -0.01 0.43 -0.03 -0.12 -0.33 -0.05 0.05 14 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 -0.07 0.01 0.02 15 1 0.16 -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 -0.06 -0.09 22 23 24 A A A Frequencies -- 1267.3384 1367.9499 1391.4208 Red. masses -- 1.3419 1.4599 1.8716 Frc consts -- 1.2698 1.6096 2.1349 IR Inten -- 6.2367 2.9542 0.0000 Raman Activ -- 0.0001 0.0000 23.9097 Depolar (P) -- 0.1441 0.7213 0.2114 Depolar (U) -- 0.2519 0.8381 0.3490 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 -0.20 -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 -- 1411.9916 1414.3140 1575.2518 Red. masses -- 1.3660 1.9617 1.4001 Frc consts -- 1.6046 2.3119 2.0470 IR Inten -- 0.0000 1.1678 4.8910 Raman Activ -- 26.1181 0.0003 0.0000 Depolar (P) -- 0.7500 0.7484 0.7477 Depolar (U) -- 0.8571 0.8561 0.8556 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 -0.05 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 -- 1605.9633 1677.6870 1679.4067 Red. masses -- 1.2440 1.4320 1.2230 Frc consts -- 1.8903 2.3748 2.0323 IR Inten -- 0.0000 0.2015 11.5191 Raman Activ -- 18.2393 0.0001 0.0118 Depolar (P) -- 0.7500 0.7499 0.7461 Depolar (U) -- 0.8571 0.8571 0.8546 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 -0.04 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 -0.08 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 -0.08 -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 -- 1680.6467 1731.9034 3299.2229 Red. masses -- 1.2184 2.5151 1.0606 Frc consts -- 2.0277 4.4449 6.8016 IR Inten -- 0.0076 0.0000 18.9687 Raman Activ -- 18.7569 3.2959 0.0072 Depolar (P) -- 0.7470 0.7500 0.3779 Depolar (U) -- 0.8552 0.8571 0.5485 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 0.04 -0.02 0.11 -0.03 0.00 0.03 -0.01 4 1 -0.06 0.15 -0.34 0.03 -0.02 0.22 -0.11 -0.32 -0.16 5 1 0.08 0.33 0.05 -0.04 -0.32 -0.06 0.04 -0.01 0.25 6 6 0.01 0.06 0.04 0.02 0.11 0.03 0.00 -0.03 -0.01 7 1 0.08 -0.33 0.05 0.04 -0.32 0.06 0.04 0.01 0.26 8 1 -0.06 -0.15 -0.33 -0.03 -0.02 -0.22 -0.11 0.32 -0.17 9 6 0.02 0.00 0.02 0.00 0.20 0.00 -0.01 0.00 -0.02 10 1 0.02 0.00 0.03 0.00 -0.34 0.00 0.11 0.00 0.26 11 6 -0.01 -0.05 -0.03 -0.02 -0.11 -0.03 0.00 -0.03 -0.01 12 1 0.05 0.15 0.32 0.03 0.02 0.22 -0.11 0.32 -0.16 13 1 -0.07 0.32 -0.04 -0.04 0.32 -0.06 0.04 0.01 0.25 14 6 -0.01 0.05 -0.03 0.02 -0.11 0.03 0.00 0.03 -0.01 15 1 -0.07 -0.31 -0.05 0.04 0.32 0.06 0.04 -0.01 0.26 16 1 0.05 -0.15 0.32 -0.03 0.02 -0.22 -0.11 -0.32 -0.17 34 35 36 A A A Frequencies -- 3299.7739 3303.9667 3306.1504 Red. masses -- 1.0589 1.0637 1.0571 Frc consts -- 6.7930 6.8412 6.8078 IR Inten -- 0.0033 0.0005 42.1553 Raman Activ -- 48.8039 146.6182 0.0021 Depolar (P) -- 0.7500 0.2774 0.6852 Depolar (U) -- 0.8571 0.4343 0.8132 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 0.00 0.00 0.00 0.14 0.00 0.36 0.00 0.00 0.00 3 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 4 1 0.11 0.33 0.17 -0.10 -0.29 -0.15 -0.11 -0.31 -0.16 5 1 -0.05 0.01 -0.33 0.04 -0.01 0.23 0.06 -0.02 0.33 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 0.32 0.04 0.01 0.23 -0.05 -0.02 -0.33 8 1 -0.11 0.32 -0.17 -0.10 0.29 -0.15 0.11 -0.31 0.16 9 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.15 0.00 -0.37 0.00 0.00 0.00 11 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 0.03 0.02 12 1 0.11 -0.32 0.17 0.10 -0.29 0.15 0.11 -0.31 0.16 13 1 -0.05 -0.01 -0.32 -0.04 -0.01 -0.23 -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 0.32 -0.04 0.01 -0.23 0.06 -0.02 0.34 16 1 -0.11 -0.32 -0.17 0.10 0.29 0.15 -0.11 -0.31 -0.16 37 38 39 A A A Frequencies -- 3316.6678 3319.3174 3372.5976 Red. masses -- 1.0876 1.0833 1.1146 Frc consts -- 7.0487 7.0322 7.4697 IR Inten -- 26.7384 0.0020 6.2025 Raman Activ -- 0.0377 322.4230 0.0154 Depolar (P) -- 0.0899 0.1389 0.7493 Depolar (U) -- 0.1650 0.2440 0.8567 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 0.57 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 0.07 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 -0.27 -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 -0.27 0.06 0.03 0.36 8 1 0.02 -0.07 0.04 0.04 -0.13 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 -0.20 0.00 -0.51 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 0.13 -0.06 0.10 -0.29 0.14 13 1 -0.04 -0.01 -0.22 0.04 0.01 0.26 0.06 0.03 0.36 14 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 0.02 0.04 15 1 -0.04 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 -0.13 -0.06 -0.10 -0.29 -0.14 40 41 42 A A A Frequencies -- 3378.1995 3378.6092 3383.1053 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4942 7.4893 7.4999 IR Inten -- 0.0092 0.0008 43.2844 Raman Activ -- 124.6499 93.1735 0.0249 Depolar (P) -- 0.6449 0.7500 0.6907 Depolar (U) -- 0.7841 0.8571 0.8170 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.02 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 -0.26 -0.13 5 1 0.06 -0.03 0.36 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 -0.29 0.14 -0.09 0.28 -0.13 -0.09 0.27 -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 -0.15 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 -0.09 0.28 -0.13 0.10 -0.28 0.14 -0.09 0.27 -0.13 13 1 -0.06 -0.03 -0.34 0.06 0.03 0.38 -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 -0.35 -0.06 0.03 -0.38 -0.06 0.03 -0.37 16 1 -0.09 -0.28 -0.14 -0.10 -0.28 -0.13 -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 -- 393.14909 447.30111 730.11922 X 0.99990 0.00004 0.01384 Y -0.00004 1.00000 0.00000 Z -0.01384 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22031 0.19364 0.11863 Rotational constants (GHZ): 4.59048 4.03473 2.47184 1 imaginary frequencies ignored. Zero-point vibrational energy 400719.5 (Joules/Mol) 95.77427 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.42 570.03 603.24 607.10 715.02 (Kelvin) 759.83 827.28 1260.49 1261.45 1302.51 1308.90 1466.47 1563.93 1578.60 1593.50 1633.53 1636.71 1676.24 1758.51 1794.98 1823.41 1968.17 2001.94 2031.54 2034.88 2266.43 2310.62 2413.81 2416.29 2418.07 2491.82 4746.84 4747.63 4753.67 4756.81 4771.94 4775.75 4852.41 4860.47 4861.06 4867.53 Zero-point correction= 0.152626 (Hartree/Particle) Thermal correction to Energy= 0.157985 Thermal correction to Enthalpy= 0.158929 Thermal correction to Gibbs Free Energy= 0.124120 Sum of electronic and zero-point Energies= -231.466696 Sum of electronic and thermal Energies= -231.461337 Sum of electronic and thermal Enthalpies= -231.460393 Sum of electronic and thermal Free Energies= -231.495202 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.137 20.847 73.262 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.360 14.885 7.778 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.478 0.977 Vibration 3 0.782 1.428 0.894 Vibration 4 0.784 1.423 0.885 Vibration 5 0.852 1.257 0.666 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.085 0.495 Q Log10(Q) Ln(Q) Total Bot 0.810463D-57 -57.091267 -131.457500 Total V=0 0.129323D+14 13.111676 30.190750 Vib (Bot) 0.216179D-69 -69.665186 -160.410019 Vib (Bot) 1 0.948234D+00 -0.023085 -0.053154 Vib (Bot) 2 0.451128D+00 -0.345701 -0.796005 Vib (Bot) 3 0.419030D+00 -0.377755 -0.869814 Vib (Bot) 4 0.415509D+00 -0.381420 -0.878251 Vib (Bot) 5 0.331605D+00 -0.479378 -1.103810 Vib (Bot) 6 0.303364D+00 -0.518036 -1.192822 Vib (Bot) 7 0.266345D+00 -0.574555 -1.322962 Vib (V=0) 0.344950D+01 0.537757 1.238231 Vib (V=0) 1 0.157198D+01 0.196448 0.452338 Vib (V=0) 2 0.117344D+01 0.069459 0.159936 Vib (V=0) 3 0.115237D+01 0.061592 0.141820 Vib (V=0) 4 0.115011D+01 0.060741 0.139861 Vib (V=0) 5 0.109997D+01 0.041380 0.095281 Vib (V=0) 6 0.108483D+01 0.035363 0.081426 Vib (V=0) 7 0.106652D+01 0.027967 0.064397 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128269D+06 5.108122 11.761885 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000182133 0.000000203 0.000078125 2 1 0.000078295 0.000003256 -0.000034337 3 6 0.000047777 0.000027441 -0.000071147 4 1 -0.000032313 -0.000010282 0.000016572 5 1 0.000057351 0.000008933 -0.000017945 6 6 0.000043841 -0.000029122 -0.000075460 7 1 0.000061204 -0.000011742 -0.000020966 8 1 -0.000030627 0.000012505 0.000010257 9 6 0.000174602 -0.000000577 -0.000117644 10 1 -0.000110217 0.000003156 0.000045985 11 6 -0.000023337 0.000032066 0.000061003 12 1 0.000013818 -0.000009678 -0.000001688 13 1 -0.000043894 -0.000004447 0.000027513 14 6 -0.000021236 -0.000034429 0.000065694 15 1 -0.000047085 0.000000652 0.000029744 16 1 0.000013954 0.000012064 0.000004293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000182133 RMS 0.000055919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027278 RMS 0.000008116 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 --- -0.02856 0.00159 0.00493 0.00597 0.00622 Eigenvalues --- 0.00761 0.00773 0.00811 0.01057 0.01377 Eigenvalues --- 0.01540 0.01626 0.01649 0.01671 0.01719 Eigenvalues --- 0.02069 0.02104 0.02390 0.02418 0.02622 Eigenvalues --- 0.03081 0.03568 0.03665 0.05118 0.06252 Eigenvalues --- 0.06402 0.06996 0.08607 0.19811 0.23521 Eigenvalues --- 0.23616 0.25289 0.26365 0.26505 0.26733 Eigenvalues --- 0.28235 0.29834 0.31413 0.31583 0.32403 Eigenvalues --- 0.38941 0.38974 Eigenvectors required to have negative eigenvalues: R20 R11 R25 R14 R22 1 -0.30515 0.30514 -0.20045 0.20041 -0.19958 R12 R16 R24 R13 R21 1 0.19954 0.12185 -0.12181 0.11951 -0.11947 Angle between quadratic step and forces= 36.27 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00033397 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03311 -0.00001 0.00000 -0.00004 -0.00004 2.03306 R2 2.62544 -0.00001 0.00000 -0.00011 -0.00011 2.62534 R3 2.62546 -0.00001 0.00000 -0.00012 -0.00012 2.62534 R4 5.05833 -0.00002 0.00000 0.00001 0.00001 5.05834 R5 5.24746 0.00000 0.00000 0.00007 0.00007 5.24753 R6 5.05866 -0.00002 0.00000 -0.00032 -0.00032 5.05834 R7 5.24831 0.00000 0.00000 -0.00078 -0.00078 5.24753 R8 2.03333 0.00001 0.00000 0.00001 0.00001 2.03333 R9 2.03001 -0.00001 0.00000 0.00001 0.00001 2.03002 R10 5.05782 -0.00001 0.00000 0.00053 0.00053 5.05834 R11 3.81716 0.00001 0.00000 0.00090 0.00090 3.81806 R12 4.64253 0.00000 0.00000 0.00078 0.00078 4.64331 R13 4.51981 0.00002 0.00000 0.00089 0.00089 4.52070 R14 4.64328 0.00000 0.00000 0.00003 0.00003 4.64331 R15 5.24612 0.00000 0.00000 0.00140 0.00140 5.24753 R16 4.51904 0.00003 0.00000 0.00166 0.00166 4.52070 R17 2.03000 -0.00001 0.00000 0.00002 0.00002 2.03002 R18 2.03333 0.00001 0.00000 0.00000 0.00000 2.03333 R19 5.05813 -0.00001 0.00000 0.00022 0.00022 5.05834 R20 3.81713 0.00001 0.00000 0.00094 0.00094 3.81806 R21 4.51956 0.00003 0.00000 0.00114 0.00114 4.52070 R22 4.64253 0.00000 0.00000 0.00078 0.00078 4.64331 R23 5.24693 0.00000 0.00000 0.00060 0.00060 5.24753 R24 4.51877 0.00003 0.00000 0.00192 0.00192 4.52070 R25 4.64324 0.00000 0.00000 0.00007 0.00007 4.64331 R26 2.03313 -0.00001 0.00000 -0.00006 -0.00006 2.03306 R27 2.62540 -0.00001 0.00000 -0.00007 -0.00007 2.62534 R28 2.62542 -0.00001 0.00000 -0.00008 -0.00008 2.62534 R29 2.03332 0.00001 0.00000 0.00001 0.00001 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 2.03332 0.00001 0.00000 0.00001 0.00001 2.03333 A1 2.06249 0.00000 0.00000 0.00034 0.00034 2.06283 A2 2.06255 0.00000 0.00000 0.00028 0.00028 2.06283 A3 1.90879 0.00001 0.00000 0.00083 0.00083 1.90962 A4 1.51437 0.00001 0.00000 0.00083 0.00083 1.51520 A5 1.90909 0.00001 0.00000 0.00053 0.00053 1.90962 A6 1.51472 0.00000 0.00000 0.00049 0.00049 1.51520 A7 2.10321 0.00000 0.00000 -0.00006 -0.00006 2.10314 A8 1.67912 0.00000 0.00000 0.00031 0.00031 1.67943 A9 1.86612 0.00000 0.00000 0.00028 0.00028 1.86640 A10 1.67924 0.00000 0.00000 0.00019 0.00019 1.67943 A11 1.86607 0.00000 0.00000 0.00034 0.00034 1.86640 A12 0.93493 0.00000 0.00000 -0.00004 -0.00004 0.93489 A13 1.03768 0.00000 0.00000 -0.00007 -0.00007 1.03761 A14 1.03770 0.00000 0.00000 -0.00009 -0.00009 1.03761 A15 0.95667 -0.00001 0.00000 -0.00016 -0.00016 0.95651 A16 2.07693 0.00000 0.00000 0.00014 0.00014 2.07707 A17 2.07480 -0.00001 0.00000 -0.00006 -0.00006 2.07474 A18 1.46245 0.00000 0.00000 -0.00029 -0.00029 1.46216 A19 2.22271 0.00000 0.00000 -0.00043 -0.00043 2.22228 A20 1.98639 0.00000 0.00000 0.00012 0.00012 1.98651 A21 2.28818 -0.00001 0.00000 -0.00055 -0.00055 2.28763 A22 1.52018 -0.00001 0.00000 -0.00037 -0.00037 1.51981 A23 1.49342 -0.00001 0.00000 -0.00045 -0.00045 1.49297 A24 1.43517 0.00001 0.00000 0.00052 0.00052 1.43568 A25 2.14051 0.00001 0.00000 0.00040 0.00040 2.14092 A26 0.85179 0.00000 0.00000 -0.00010 -0.00010 0.85169 A27 0.85943 0.00000 0.00000 -0.00013 -0.00013 0.85930 A28 0.76092 0.00000 0.00000 -0.00015 -0.00015 0.76077 A29 2.07482 -0.00001 0.00000 -0.00008 -0.00008 2.07474 A30 2.07687 0.00000 0.00000 0.00020 0.00020 2.07707 A31 1.46233 0.00000 0.00000 -0.00018 -0.00018 1.46216 A32 2.22287 -0.00001 0.00000 -0.00059 -0.00059 2.22228 A33 1.98641 0.00000 0.00000 0.00011 0.00011 1.98651 A34 2.14035 0.00001 0.00000 0.00057 0.00057 2.14092 A35 1.43475 0.00002 0.00000 0.00093 0.00093 1.43568 A36 2.28810 -0.00001 0.00000 -0.00047 -0.00047 2.28763 A37 1.49311 0.00000 0.00000 -0.00013 -0.00013 1.49297 A38 1.52045 -0.00001 0.00000 -0.00065 -0.00065 1.51981 A39 0.85942 0.00000 0.00000 -0.00012 -0.00012 0.85930 A40 0.85174 0.00000 0.00000 -0.00005 -0.00005 0.85169 A41 0.76094 0.00000 0.00000 -0.00017 -0.00017 0.76077 A42 0.93503 0.00000 0.00000 -0.00014 -0.00014 0.93489 A43 1.03790 -0.00001 0.00000 -0.00029 -0.00029 1.03761 A44 1.90786 0.00001 0.00000 0.00176 0.00176 1.90962 A45 1.67947 0.00000 0.00000 -0.00003 -0.00003 1.67943 A46 1.03792 -0.00001 0.00000 -0.00032 -0.00032 1.03761 A47 0.95697 -0.00001 0.00000 -0.00045 -0.00045 0.95651 A48 1.51333 0.00001 0.00000 0.00187 0.00187 1.51520 A49 1.86646 0.00000 0.00000 -0.00006 -0.00006 1.86640 A50 1.90815 0.00001 0.00000 0.00147 0.00147 1.90962 A51 1.67934 0.00000 0.00000 0.00010 0.00010 1.67943 A52 1.51367 0.00001 0.00000 0.00153 0.00153 1.51520 A53 1.86651 0.00000 0.00000 -0.00011 -0.00011 1.86640 A54 2.06235 0.00001 0.00000 0.00048 0.00048 2.06283 A55 2.06240 0.00001 0.00000 0.00043 0.00043 2.06283 A56 2.10328 0.00000 0.00000 -0.00014 -0.00014 2.10314 A57 0.85167 0.00000 0.00000 0.00001 0.00001 0.85169 A58 0.85945 -0.00001 0.00000 -0.00015 -0.00015 0.85930 A59 1.46227 0.00000 0.00000 -0.00011 -0.00011 1.46216 A60 2.28764 0.00000 0.00000 -0.00001 -0.00001 2.28763 A61 0.76087 0.00000 0.00000 -0.00010 -0.00010 0.76077 A62 2.22234 0.00000 0.00000 -0.00007 -0.00007 2.22228 A63 1.51982 0.00000 0.00000 -0.00001 -0.00001 1.51981 A64 1.43573 0.00001 0.00000 -0.00004 -0.00004 1.43568 A65 1.49286 0.00000 0.00000 0.00011 0.00011 1.49297 A66 2.14108 0.00001 0.00000 -0.00017 -0.00017 2.14092 A67 2.07697 0.00000 0.00000 0.00010 0.00010 2.07707 A68 2.07475 0.00000 0.00000 0.00000 0.00000 2.07474 A69 1.98656 0.00000 0.00000 -0.00005 -0.00005 1.98651 A70 0.85944 -0.00001 0.00000 -0.00014 -0.00014 0.85930 A71 0.85163 0.00000 0.00000 0.00006 0.00006 0.85169 A72 1.46215 0.00000 0.00000 0.00001 0.00001 1.46216 A73 2.28758 0.00000 0.00000 0.00005 0.00005 2.28763 A74 0.76090 0.00000 0.00000 -0.00013 -0.00013 0.76077 A75 2.14093 0.00001 0.00000 -0.00002 -0.00002 2.14092 A76 1.49257 0.00000 0.00000 0.00041 0.00041 1.49297 A77 2.22250 0.00000 0.00000 -0.00023 -0.00023 2.22228 A78 1.43532 0.00001 0.00000 0.00037 0.00037 1.43568 A79 1.52011 -0.00001 0.00000 -0.00030 -0.00030 1.51981 A80 2.07477 0.00000 0.00000 -0.00003 -0.00003 2.07474 A81 2.07690 0.00000 0.00000 0.00017 0.00017 2.07708 A82 1.98657 0.00000 0.00000 -0.00005 -0.00005 1.98651 D1 -0.31740 0.00002 0.00000 0.00183 0.00183 -0.31557 D2 -2.87246 0.00002 0.00000 0.00142 0.00142 -2.87104 D3 2.02293 0.00001 0.00000 0.00103 0.00103 2.02396 D4 1.61127 0.00001 0.00000 0.00103 0.00103 1.61230 D5 -3.10271 0.00000 0.00000 0.00003 0.00003 -3.10268 D6 0.62541 0.00000 0.00000 -0.00038 -0.00038 0.62503 D7 -0.76239 -0.00001 0.00000 -0.00077 -0.00077 -0.76316 D8 -1.17405 -0.00001 0.00000 -0.00077 -0.00077 -1.17482 D9 -2.34039 0.00001 0.00000 0.00086 0.00086 -2.33952 D10 1.38774 0.00001 0.00000 0.00045 0.00045 1.38819 D11 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D12 -0.41172 0.00000 0.00000 0.00007 0.00007 -0.41166 D13 -1.98481 0.00001 0.00000 0.00097 0.00097 -1.98384 D14 1.74332 0.00001 0.00000 0.00056 0.00056 1.74388 D15 0.35551 0.00000 0.00000 0.00017 0.00017 0.35568 D16 -0.05615 0.00000 0.00000 0.00017 0.00017 -0.05597 D17 2.87218 -0.00002 0.00000 -0.00115 -0.00115 2.87104 D18 0.31717 -0.00002 0.00000 -0.00160 -0.00160 0.31557 D19 -2.02296 -0.00001 0.00000 -0.00100 -0.00100 -2.02396 D20 -1.61201 -0.00001 0.00000 -0.00030 -0.00030 -1.61230 D21 -0.62570 0.00000 0.00000 0.00067 0.00067 -0.62503 D22 3.10247 0.00000 0.00000 0.00021 0.00021 3.10268 D23 0.76234 0.00001 0.00000 0.00082 0.00082 0.76316 D24 1.17330 0.00002 0.00000 0.00152 0.00152 1.17482 D25 -1.38827 -0.00001 0.00000 0.00008 0.00008 -1.38819 D26 2.33990 -0.00001 0.00000 -0.00038 -0.00038 2.33952 D27 -0.00023 0.00000 0.00000 0.00023 0.00023 0.00000 D28 0.41073 0.00000 0.00000 0.00093 0.00093 0.41166 D29 -1.74401 -0.00001 0.00000 0.00013 0.00013 -1.74388 D30 1.98416 -0.00001 0.00000 -0.00032 -0.00032 1.98384 D31 -0.35597 0.00000 0.00000 0.00028 0.00028 -0.35568 D32 0.05499 0.00000 0.00000 0.00098 0.00098 0.05597 D33 -1.43458 0.00000 0.00000 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IF YOU PUT A SPOONFUL OF SEWAGE IN A BARREL FULL OF WINE, YOU GET SEWAGE. Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 04 15:58:03 2012.