Entering Link 1 = C:\G09W\l1.exe PID= 1064. 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 26-Nov-2012 ****************************************** %chk=\\ic.ac.uk\homes\ahl10\Desktop\3rd year mod3\Cope rearrangement\chair_ts(be rny)_OPT+FREQ_ahl10.chk --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------ chair_ts(berny)_OPT+FREQ_ahl10 ------------------------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.21504 0.46897 0.07785 C -1.43038 1.14012 0.05337 H 0.71661 0.99809 0.03504 H -0.17366 -0.60235 0.14062 C -2.66985 0.51635 0.10554 H -1.41038 2.21363 -0.01016 H -2.7511 -0.55261 0.1696 H -3.58111 1.08104 0.08357 C -0.21863 0.45697 -2.06841 C -1.46872 -0.14641 -2.03194 H 0.68279 -0.12088 -2.01097 H -0.11895 1.52273 -2.15553 C -2.67234 0.54244 -2.10174 H -1.50723 -1.21767 -1.94384 H -2.69524 1.61248 -2.19043 H -3.61301 0.02876 -2.06938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3886 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0723 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.074 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.1463 calculate D2E/DX2 analytically ! ! R5 R(1,10) 2.5301 calculate D2E/DX2 analytically ! ! R6 R(1,11) 2.3489 calculate D2E/DX2 analytically ! ! R7 R(1,12) 2.4714 calculate D2E/DX2 analytically ! ! R8 R(2,5) 1.3886 calculate D2E/DX2 analytically ! ! R9 R(2,6) 1.0756 calculate D2E/DX2 analytically ! ! R10 R(2,9) 2.5371 calculate D2E/DX2 analytically ! ! R11 R(2,10) 2.4505 calculate D2E/DX2 analytically ! ! R12 R(2,12) 2.5972 calculate D2E/DX2 analytically ! ! R13 R(2,13) 2.5582 calculate D2E/DX2 analytically ! ! R14 R(2,15) 2.6187 calculate D2E/DX2 analytically ! ! R15 R(3,9) 2.3647 calculate D2E/DX2 analytically ! ! R16 R(4,9) 2.4503 calculate D2E/DX2 analytically ! ! R17 R(4,10) 2.57 calculate D2E/DX2 analytically ! ! R18 R(5,7) 1.074 calculate D2E/DX2 analytically ! ! R19 R(5,8) 1.0723 calculate D2E/DX2 analytically ! ! R20 R(5,10) 2.5398 calculate D2E/DX2 analytically ! ! R21 R(5,13) 2.2074 calculate D2E/DX2 analytically ! ! R22 R(5,15) 2.5443 calculate D2E/DX2 analytically ! ! R23 R(5,16) 2.4202 calculate D2E/DX2 analytically ! ! R24 R(7,10) 2.58 calculate D2E/DX2 analytically ! ! R25 R(7,13) 2.5228 calculate D2E/DX2 analytically ! ! R26 R(8,13) 2.4273 calculate D2E/DX2 analytically ! ! R27 R(9,10) 1.3886 calculate D2E/DX2 analytically ! ! R28 R(9,11) 1.0723 calculate D2E/DX2 analytically ! ! R29 R(9,12) 1.074 calculate D2E/DX2 analytically ! ! R30 R(10,13) 1.3886 calculate D2E/DX2 analytically ! ! R31 R(10,14) 1.0756 calculate D2E/DX2 analytically ! ! R32 R(13,15) 1.074 calculate D2E/DX2 analytically ! ! R33 R(13,16) 1.0723 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 121.4163 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.1253 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 116.1202 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 117.4584 calculate D2E/DX2 analytically ! ! A5 A(3,1,10) 121.1474 calculate D2E/DX2 analytically ! ! A6 A(3,1,11) 75.8952 calculate D2E/DX2 analytically ! ! A7 A(3,1,12) 73.7239 calculate D2E/DX2 analytically ! ! A8 A(4,1,11) 77.6868 calculate D2E/DX2 analytically ! ! A9 A(4,1,12) 118.4677 calculate D2E/DX2 analytically ! ! A10 A(10,1,11) 52.1771 calculate D2E/DX2 analytically ! ! A11 A(10,1,12) 50.906 calculate D2E/DX2 analytically ! ! A12 A(11,1,12) 44.6478 calculate D2E/DX2 analytically ! ! A13 A(1,2,5) 124.2972 calculate D2E/DX2 analytically ! ! A14 A(1,2,6) 117.8514 calculate D2E/DX2 analytically ! ! A15 A(1,2,13) 109.0778 calculate D2E/DX2 analytically ! ! A16 A(1,2,15) 121.6713 calculate D2E/DX2 analytically ! ! A17 A(5,2,6) 117.8514 calculate D2E/DX2 analytically ! ! A18 A(5,2,9) 109.6811 calculate D2E/DX2 analytically ! ! A19 A(5,2,12) 123.2883 calculate D2E/DX2 analytically ! ! A20 A(6,2,9) 102.1497 calculate D2E/DX2 analytically ! ! A21 A(6,2,10) 118.2953 calculate D2E/DX2 analytically ! ! A22 A(6,2,12) 78.0733 calculate D2E/DX2 analytically ! ! A23 A(6,2,13) 101.0961 calculate D2E/DX2 analytically ! ! A24 A(6,2,15) 77.1934 calculate D2E/DX2 analytically ! ! A25 A(9,2,13) 57.6175 calculate D2E/DX2 analytically ! ! A26 A(9,2,15) 64.0676 calculate D2E/DX2 analytically ! ! A27 A(10,2,12) 50.3204 calculate D2E/DX2 analytically ! ! A28 A(10,2,15) 50.0596 calculate D2E/DX2 analytically ! ! A29 A(12,2,13) 64.0918 calculate D2E/DX2 analytically ! ! A30 A(12,2,15) 59.242 calculate D2E/DX2 analytically ! ! A31 A(2,5,7) 121.1253 calculate D2E/DX2 analytically ! ! A32 A(2,5,8) 121.4163 calculate D2E/DX2 analytically ! ! A33 A(2,5,16) 113.8659 calculate D2E/DX2 analytically ! ! A34 A(7,5,8) 117.4584 calculate D2E/DX2 analytically ! ! A35 A(7,5,15) 118.8083 calculate D2E/DX2 analytically ! ! A36 A(7,5,16) 79.8394 calculate D2E/DX2 analytically ! ! A37 A(8,5,10) 121.4724 calculate D2E/DX2 analytically ! ! A38 A(8,5,15) 75.2947 calculate D2E/DX2 analytically ! ! A39 A(8,5,16) 75.9072 calculate D2E/DX2 analytically ! ! A40 A(10,5,15) 50.037 calculate D2E/DX2 analytically ! ! A41 A(10,5,16) 51.3507 calculate D2E/DX2 analytically ! ! A42 A(15,5,16) 43.2799 calculate D2E/DX2 analytically ! ! A43 A(2,9,3) 51.9307 calculate D2E/DX2 analytically ! ! A44 A(2,9,4) 51.0403 calculate D2E/DX2 analytically ! ! A45 A(2,9,11) 120.1198 calculate D2E/DX2 analytically ! ! A46 A(3,9,4) 44.7447 calculate D2E/DX2 analytically ! ! A47 A(3,9,10) 115.6024 calculate D2E/DX2 analytically ! ! A48 A(3,9,11) 75.1188 calculate D2E/DX2 analytically ! ! A49 A(3,9,12) 78.9515 calculate D2E/DX2 analytically ! ! A50 A(4,9,11) 72.7402 calculate D2E/DX2 analytically ! ! A51 A(4,9,12) 120.0297 calculate D2E/DX2 analytically ! ! A52 A(10,9,11) 121.4163 calculate D2E/DX2 analytically ! ! A53 A(10,9,12) 121.1253 calculate D2E/DX2 analytically ! ! A54 A(11,9,12) 117.4584 calculate D2E/DX2 analytically ! ! A55 A(1,10,5) 57.9338 calculate D2E/DX2 analytically ! ! A56 A(1,10,7) 64.7248 calculate D2E/DX2 analytically ! ! A57 A(1,10,13) 110.5343 calculate D2E/DX2 analytically ! ! A58 A(1,10,14) 101.0513 calculate D2E/DX2 analytically ! ! A59 A(2,10,4) 50.6469 calculate D2E/DX2 analytically ! ! A60 A(2,10,7) 50.5278 calculate D2E/DX2 analytically ! ! A61 A(2,10,14) 116.9849 calculate D2E/DX2 analytically ! ! A62 A(4,10,5) 64.7338 calculate D2E/DX2 analytically ! ! A63 A(4,10,7) 60.0788 calculate D2E/DX2 analytically ! ! A64 A(4,10,13) 124.5622 calculate D2E/DX2 analytically ! ! A65 A(4,10,14) 76.8269 calculate D2E/DX2 analytically ! ! A66 A(5,10,9) 109.5404 calculate D2E/DX2 analytically ! ! A67 A(5,10,14) 100.0225 calculate D2E/DX2 analytically ! ! A68 A(7,10,9) 122.5688 calculate D2E/DX2 analytically ! ! A69 A(7,10,14) 75.8475 calculate D2E/DX2 analytically ! ! A70 A(9,10,13) 124.2972 calculate D2E/DX2 analytically ! ! A71 A(9,10,14) 117.8514 calculate D2E/DX2 analytically ! ! A72 A(13,10,14) 117.8514 calculate D2E/DX2 analytically ! ! A73 A(2,13,7) 50.0652 calculate D2E/DX2 analytically ! ! A74 A(2,13,8) 51.0569 calculate D2E/DX2 analytically ! ! A75 A(2,13,16) 120.824 calculate D2E/DX2 analytically ! ! A76 A(7,13,8) 43.4506 calculate D2E/DX2 analytically ! ! A77 A(7,13,15) 120.4092 calculate D2E/DX2 analytically ! ! A78 A(7,13,16) 74.7812 calculate D2E/DX2 analytically ! ! A79 A(8,13,10) 112.9147 calculate D2E/DX2 analytically ! ! A80 A(8,13,15) 81.0994 calculate D2E/DX2 analytically ! ! A81 A(8,13,16) 75.5627 calculate D2E/DX2 analytically ! ! A82 A(10,13,15) 121.1253 calculate D2E/DX2 analytically ! ! A83 A(10,13,16) 121.4163 calculate D2E/DX2 analytically ! ! A84 A(15,13,16) 117.4584 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 179.997 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) -0.0034 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,13) 114.3939 calculate D2E/DX2 analytically ! ! D4 D(3,1,2,15) 91.7961 calculate D2E/DX2 analytically ! ! D5 D(4,1,2,5) -0.0076 calculate D2E/DX2 analytically ! ! D6 D(4,1,2,6) 179.992 calculate D2E/DX2 analytically ! ! D7 D(4,1,2,13) -65.6108 calculate D2E/DX2 analytically ! ! D8 D(4,1,2,15) -88.2085 calculate D2E/DX2 analytically ! ! D9 D(11,1,2,5) 91.0598 calculate D2E/DX2 analytically ! ! D10 D(11,1,2,6) -88.9407 calculate D2E/DX2 analytically ! ! D11 D(11,1,2,13) 25.4566 calculate D2E/DX2 analytically ! ! D12 D(11,1,2,15) 2.8588 calculate D2E/DX2 analytically ! ! D13 D(3,1,10,5) -144.4838 calculate D2E/DX2 analytically ! ! D14 D(3,1,10,7) -171.0433 calculate D2E/DX2 analytically ! ! D15 D(3,1,10,13) -113.9152 calculate D2E/DX2 analytically ! ! D16 D(3,1,10,14) 120.5315 calculate D2E/DX2 analytically ! ! D17 D(11,1,10,5) -178.4201 calculate D2E/DX2 analytically ! ! D18 D(11,1,10,7) 155.0204 calculate D2E/DX2 analytically ! ! D19 D(11,1,10,13) -147.8515 calculate D2E/DX2 analytically ! ! D20 D(11,1,10,14) 86.5952 calculate D2E/DX2 analytically ! ! D21 D(12,1,10,5) -120.4061 calculate D2E/DX2 analytically ! ! D22 D(12,1,10,7) -146.9656 calculate D2E/DX2 analytically ! ! D23 D(12,1,10,13) -89.8375 calculate D2E/DX2 analytically ! ! D24 D(12,1,10,14) 144.6092 calculate D2E/DX2 analytically ! ! D25 D(1,2,5,7) 0.0019 calculate D2E/DX2 analytically ! ! D26 D(1,2,5,8) 179.9993 calculate D2E/DX2 analytically ! ! D27 D(1,2,5,16) -92.3945 calculate D2E/DX2 analytically ! ! D28 D(6,2,5,7) -179.9977 calculate D2E/DX2 analytically ! ! D29 D(6,2,5,8) -0.0003 calculate D2E/DX2 analytically ! ! D30 D(6,2,5,16) 87.606 calculate D2E/DX2 analytically ! ! D31 D(9,2,5,7) 63.7834 calculate D2E/DX2 analytically ! ! D32 D(9,2,5,8) -116.2192 calculate D2E/DX2 analytically ! ! D33 D(9,2,5,16) -28.6129 calculate D2E/DX2 analytically ! ! D34 D(12,2,5,7) 86.1425 calculate D2E/DX2 analytically ! ! D35 D(12,2,5,8) -93.8601 calculate D2E/DX2 analytically ! ! D36 D(12,2,5,16) -6.2539 calculate D2E/DX2 analytically ! ! D37 D(5,2,9,3) -148.2104 calculate D2E/DX2 analytically ! ! D38 D(5,2,9,4) -90.0054 calculate D2E/DX2 analytically ! ! D39 D(5,2,9,11) -114.4658 calculate D2E/DX2 analytically ! ! D40 D(6,2,9,3) 86.0193 calculate D2E/DX2 analytically ! ! D41 D(6,2,9,4) 144.2243 calculate D2E/DX2 analytically ! ! D42 D(6,2,9,11) 119.7639 calculate D2E/DX2 analytically ! ! D43 D(13,2,9,3) -178.4383 calculate D2E/DX2 analytically ! ! D44 D(13,2,9,4) -120.2332 calculate D2E/DX2 analytically ! ! D45 D(13,2,9,11) -144.6937 calculate D2E/DX2 analytically ! ! D46 D(15,2,9,3) 155.1146 calculate D2E/DX2 analytically ! ! D47 D(15,2,9,4) -146.6803 calculate D2E/DX2 analytically ! ! D48 D(15,2,9,11) -171.1408 calculate D2E/DX2 analytically ! ! D49 D(6,2,10,4) 139.5609 calculate D2E/DX2 analytically ! ! D50 D(6,2,10,7) -139.6659 calculate D2E/DX2 analytically ! ! D51 D(6,2,10,14) -178.8813 calculate D2E/DX2 analytically ! ! D52 D(12,2,10,4) 98.2876 calculate D2E/DX2 analytically ! ! D53 D(12,2,10,7) 179.0608 calculate D2E/DX2 analytically ! ! D54 D(12,2,10,14) 139.8454 calculate D2E/DX2 analytically ! ! D55 D(15,2,10,4) 178.3823 calculate D2E/DX2 analytically ! ! D56 D(15,2,10,7) -100.8445 calculate D2E/DX2 analytically ! ! D57 D(15,2,10,14) -140.0599 calculate D2E/DX2 analytically ! ! D58 D(9,2,12,1) -56.8597 calculate D2E/DX2 analytically ! ! D59 D(1,2,13,7) 90.9062 calculate D2E/DX2 analytically ! ! D60 D(1,2,13,8) 148.1712 calculate D2E/DX2 analytically ! ! D61 D(1,2,13,16) 116.9853 calculate D2E/DX2 analytically ! ! D62 D(6,2,13,7) -144.2336 calculate D2E/DX2 analytically ! ! D63 D(6,2,13,8) -86.9686 calculate D2E/DX2 analytically ! ! D64 D(6,2,13,16) -118.1545 calculate D2E/DX2 analytically ! ! D65 D(9,2,13,7) 118.3204 calculate D2E/DX2 analytically ! ! D66 D(9,2,13,8) 175.5854 calculate D2E/DX2 analytically ! ! D67 D(9,2,13,16) 144.3995 calculate D2E/DX2 analytically ! ! D68 D(12,2,13,7) 144.9984 calculate D2E/DX2 analytically ! ! D69 D(12,2,13,8) -157.7366 calculate D2E/DX2 analytically ! ! D70 D(12,2,13,16) 171.0775 calculate D2E/DX2 analytically ! ! D71 D(1,4,9,10) -110.8822 calculate D2E/DX2 analytically ! ! D72 D(8,5,10,1) 144.3434 calculate D2E/DX2 analytically ! ! D73 D(8,5,10,4) 171.0122 calculate D2E/DX2 analytically ! ! D74 D(8,5,10,9) 116.6955 calculate D2E/DX2 analytically ! ! D75 D(8,5,10,14) -118.8232 calculate D2E/DX2 analytically ! ! D76 D(15,5,10,1) 118.6718 calculate D2E/DX2 analytically ! ! D77 D(15,5,10,4) 145.3407 calculate D2E/DX2 analytically ! ! D78 D(15,5,10,9) 91.024 calculate D2E/DX2 analytically ! ! D79 D(15,5,10,14) -144.4947 calculate D2E/DX2 analytically ! ! D80 D(16,5,10,1) 175.5746 calculate D2E/DX2 analytically ! ! D81 D(16,5,10,4) -157.7565 calculate D2E/DX2 analytically ! ! D82 D(16,5,10,9) 147.9268 calculate D2E/DX2 analytically ! ! D83 D(16,5,10,14) -87.5919 calculate D2E/DX2 analytically ! ! D84 D(13,5,15,2) -112.4253 calculate D2E/DX2 analytically ! ! D85 D(5,7,10,13) -56.6174 calculate D2E/DX2 analytically ! ! D86 D(3,9,10,5) 25.7006 calculate D2E/DX2 analytically ! ! D87 D(3,9,10,7) 2.8847 calculate D2E/DX2 analytically ! ! D88 D(3,9,10,13) 92.348 calculate D2E/DX2 analytically ! ! D89 D(3,9,10,14) -87.6524 calculate D2E/DX2 analytically ! ! D90 D(11,9,10,5) 113.3496 calculate D2E/DX2 analytically ! ! D91 D(11,9,10,7) 90.5337 calculate D2E/DX2 analytically ! ! D92 D(11,9,10,13) 179.997 calculate D2E/DX2 analytically ! ! D93 D(11,9,10,14) -0.0034 calculate D2E/DX2 analytically ! ! D94 D(12,9,10,5) -66.655 calculate D2E/DX2 analytically ! ! D95 D(12,9,10,7) -89.471 calculate D2E/DX2 analytically ! ! D96 D(12,9,10,13) -0.0076 calculate D2E/DX2 analytically ! ! D97 D(12,9,10,14) 179.992 calculate D2E/DX2 analytically ! ! D98 D(1,10,13,8) -28.813 calculate D2E/DX2 analytically ! ! D99 D(1,10,13,15) 64.5711 calculate D2E/DX2 analytically ! ! D100 D(1,10,13,16) -115.4315 calculate D2E/DX2 analytically ! ! D101 D(4,10,13,8) -6.3055 calculate D2E/DX2 analytically ! ! D102 D(4,10,13,15) 87.0786 calculate D2E/DX2 analytically ! ! D103 D(4,10,13,16) -92.924 calculate D2E/DX2 analytically ! ! D104 D(9,10,13,8) -93.3822 calculate D2E/DX2 analytically ! ! D105 D(9,10,13,15) 0.0019 calculate D2E/DX2 analytically ! ! D106 D(9,10,13,16) 179.9993 calculate D2E/DX2 analytically ! ! D107 D(14,10,13,8) 86.6182 calculate D2E/DX2 analytically ! ! D108 D(14,10,13,15) -179.9977 calculate D2E/DX2 analytically ! ! D109 D(14,10,13,16) -0.0003 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.215036 0.468971 0.077852 2 6 0 -1.430378 1.140122 0.053372 3 1 0 0.716611 0.998092 0.035042 4 1 0 -0.173658 -0.602347 0.140622 5 6 0 -2.669848 0.516350 0.105537 6 1 0 -1.410376 2.213632 -0.010160 7 1 0 -2.751104 -0.552607 0.169599 8 1 0 -3.581115 1.081044 0.083570 9 6 0 -0.218632 0.456968 -2.068410 10 6 0 -1.468715 -0.146406 -2.031939 11 1 0 0.682791 -0.120878 -2.010966 12 1 0 -0.118949 1.522731 -2.155528 13 6 0 -2.672342 0.542440 -2.101743 14 1 0 -1.507228 -1.217674 -1.943841 15 1 0 -2.695239 1.612480 -2.190434 16 1 0 -3.613007 0.028756 -2.069381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388560 0.000000 3 H 1.072272 2.151760 0.000000 4 H 1.073953 2.150153 1.834430 0.000000 5 C 2.455425 1.388560 3.421279 2.735632 0.000000 6 H 2.116701 1.075574 2.450235 3.079277 2.116701 7 H 2.735632 2.150154 3.801029 2.578089 1.073953 8 H 3.421279 2.151760 4.298800 3.801029 1.072272 9 C 2.146299 2.537123 2.364742 2.450306 3.276895 10 C 2.530142 2.450540 3.218375 2.570035 2.539836 11 H 2.348867 3.212024 2.332249 2.365301 4.015698 12 H 2.471361 2.597205 2.402499 3.129098 3.554195 13 C 3.285481 2.558168 4.032180 3.547135 2.207436 14 H 2.932878 3.090950 3.710938 2.549907 2.925487 15 H 3.550231 2.618714 4.119579 4.086277 2.544333 16 H 4.043588 3.241155 4.910580 4.136608 2.420241 6 7 8 9 10 6 H 0.000000 7 H 3.079277 0.000000 8 H 2.450235 1.834430 0.000000 9 C 2.956775 3.527229 4.040641 0.000000 10 C 3.108178 2.579979 3.231755 1.388560 0.000000 11 H 3.719476 4.090585 4.900264 1.072272 2.151760 12 H 2.597639 4.079398 4.146714 1.073953 2.150153 13 C 2.959757 2.522762 2.427253 2.455425 1.388560 14 H 3.939843 2.540900 3.700743 2.116701 1.075574 15 H 2.601125 3.203198 2.497658 2.735632 2.150154 16 H 3.723662 2.468581 2.396565 3.421279 2.151760 11 12 13 14 15 11 H 0.000000 12 H 1.834430 0.000000 13 C 3.421279 2.735632 0.000000 14 H 2.450235 3.079277 2.116701 0.000000 15 H 3.801029 2.578089 1.073953 3.079277 0.000000 16 H 4.298800 3.801029 1.072272 2.450235 1.834430 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 -1.256164 1.017628 -0.226890 2 6 0 -0.026065 1.162403 0.400802 3 1 0 -2.174618 1.073916 0.323603 4 1 0 -1.322666 0.844725 -1.284745 5 6 0 1.197737 1.100310 -0.252308 6 1 0 -0.020846 1.333906 1.462601 7 1 0 1.253827 0.931446 -1.311418 8 1 0 2.121511 1.218727 0.279093 9 6 0 -1.201652 -1.079258 0.227751 10 6 0 0.033583 -1.152024 -0.402327 11 1 0 -2.116723 -1.165739 -0.324456 12 1 0 -1.275679 -0.933928 1.289248 13 6 0 1.253445 -1.047839 0.252793 14 1 0 0.046328 -1.298726 -1.467773 15 1 0 1.302064 -0.900850 1.315528 16 1 0 2.181501 -1.110792 -0.280607 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3674391 4.3358345 2.5788149 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.4312128085 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) = -231.556025434 A.U. after 13 cycles Convg = 0.3365D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 8.31D-02 1.59D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 5.12D-03 2.44D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 6.58D-05 2.31D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 3.75D-07 1.21D-04. 45 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 2.71D-09 7.80D-06. 5 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 1.79D-11 7.45D-07. Inverted reduced A of dimension 230 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17163 -11.17067 -11.17008 -11.16937 -11.15274 Alpha occ. eigenvalues -- -11.15168 -1.10631 -1.02251 -0.95755 -0.86939 Alpha occ. eigenvalues -- -0.76238 -0.76067 -0.65199 -0.63631 -0.61687 Alpha occ. eigenvalues -- -0.58276 -0.54419 -0.51427 -0.50526 -0.49747 Alpha occ. eigenvalues -- -0.49444 -0.28467 -0.27502 Alpha virt. eigenvalues -- 0.14041 0.19416 0.26553 0.27092 0.27694 Alpha virt. eigenvalues -- 0.29530 0.32973 0.33609 0.37197 0.37262 Alpha virt. eigenvalues -- 0.38294 0.38528 0.43189 0.52787 0.55600 Alpha virt. eigenvalues -- 0.57086 0.61817 0.88832 0.89463 0.91448 Alpha virt. eigenvalues -- 0.95056 0.95446 1.00624 1.04575 1.05561 Alpha virt. eigenvalues -- 1.06441 1.08965 1.12253 1.14965 1.18884 Alpha virt. eigenvalues -- 1.22441 1.29399 1.30191 1.32937 1.34955 Alpha virt. eigenvalues -- 1.35321 1.37848 1.41887 1.42382 1.42763 Alpha virt. eigenvalues -- 1.48478 1.55396 1.59625 1.65224 1.74002 Alpha virt. eigenvalues -- 1.82580 1.84288 2.13635 2.22831 2.27261 Alpha virt. eigenvalues -- 2.73307 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.387173 0.458703 0.392597 0.398982 -0.095049 -0.039164 2 C 0.458703 5.398605 -0.045845 -0.050574 0.481806 0.405350 3 H 0.392597 -0.045845 0.451725 -0.020110 0.002421 -0.001328 4 H 0.398982 -0.050574 -0.020110 0.461327 0.001941 0.001842 5 C -0.095049 0.481806 0.002421 0.001941 5.358279 -0.038037 6 H -0.039164 0.405350 -0.001328 0.001842 -0.038037 0.452222 7 H 0.001788 -0.051311 0.000008 0.001366 0.398922 0.001849 8 H 0.002419 -0.046046 -0.000044 0.000009 0.392477 -0.001362 9 C 0.044626 -0.075549 -0.009426 -0.014696 -0.017118 0.000695 10 C -0.075879 -0.152517 0.000963 -0.003368 -0.072876 0.001192 11 H -0.010191 0.000920 -0.001535 -0.000651 0.000107 0.000008 12 H -0.013458 -0.002795 -0.000563 0.000875 0.000500 0.000681 13 C -0.016610 -0.070549 0.000091 0.000503 0.029674 0.000642 14 H 0.000605 0.001229 0.000012 0.000759 0.000530 0.000009 15 H 0.000460 -0.002372 -0.000002 0.000006 -0.009974 0.000604 16 H 0.000079 0.000640 0.000000 -0.000002 -0.006515 0.000010 7 8 9 10 11 12 1 C 0.001788 0.002419 0.044626 -0.075879 -0.010191 -0.013458 2 C -0.051311 -0.046046 -0.075549 -0.152517 0.000920 -0.002795 3 H 0.000008 -0.000044 -0.009426 0.000963 -0.001535 -0.000563 4 H 0.001366 0.000009 -0.014696 -0.003368 -0.000651 0.000875 5 C 0.398922 0.392477 -0.017118 -0.072876 0.000107 0.000500 6 H 0.001849 -0.001362 0.000695 0.001192 0.000008 0.000681 7 H 0.462778 -0.020617 0.000496 -0.003093 -0.000004 0.000006 8 H -0.020617 0.452336 0.000078 0.000633 0.000000 -0.000002 9 C 0.000496 0.000078 5.386093 0.459104 0.392924 0.398741 10 C -0.003093 0.000633 0.459104 5.404475 -0.046165 -0.050560 11 H -0.000004 0.000000 0.392924 -0.046165 0.452730 -0.020043 12 H 0.000006 -0.000002 0.398741 -0.050560 -0.020043 0.460139 13 C -0.011078 -0.006078 -0.094533 0.481646 0.002423 0.001861 14 H 0.000669 0.000014 -0.039249 0.405141 -0.001311 0.001845 15 H 0.000615 -0.000310 0.001722 -0.051200 0.000008 0.001382 16 H -0.000334 -0.001154 0.002422 -0.046377 -0.000045 0.000009 13 14 15 16 1 C -0.016610 0.000605 0.000460 0.000079 2 C -0.070549 0.001229 -0.002372 0.000640 3 H 0.000091 0.000012 -0.000002 0.000000 4 H 0.000503 0.000759 0.000006 -0.000002 5 C 0.029674 0.000530 -0.009974 -0.006515 6 H 0.000642 0.000009 0.000604 0.000010 7 H -0.011078 0.000669 0.000615 -0.000334 8 H -0.006078 0.000014 -0.000310 -0.001154 9 C -0.094533 -0.039249 0.001722 0.002422 10 C 0.481646 0.405141 -0.051200 -0.046377 11 H 0.002423 -0.001311 0.000008 -0.000045 12 H 0.001861 0.001845 0.001382 0.000009 13 C 5.353819 -0.038201 0.398459 0.392612 14 H -0.038201 0.452375 0.001851 -0.001342 15 H 0.398459 0.001851 0.461367 -0.020574 16 H 0.392612 -0.001342 -0.020574 0.453007 Mulliken atomic charges: 1 1 C -0.437082 2 C -0.249695 3 H 0.231035 4 H 0.221791 5 C -0.427086 6 H 0.214786 7 H 0.217939 8 H 0.227648 9 C -0.436330 10 C -0.251119 11 H 0.230823 12 H 0.221382 13 C -0.424682 14 H 0.215063 15 H 0.217960 16 H 0.227567 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015744 2 C -0.034909 5 C 0.018501 9 C 0.015875 10 C -0.036056 13 C 0.020845 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.839928 2 C -0.490371 3 H 0.499280 4 H 0.361420 5 C -0.847983 6 H 0.445491 7 H 0.363694 8 H 0.505831 9 C -0.841786 10 C -0.482850 11 H 0.494722 12 H 0.366361 13 C -0.848243 14 H 0.441639 15 H 0.369060 16 H 0.503662 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.020772 2 C -0.044880 3 H 0.000000 4 H 0.000000 5 C 0.021542 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.019297 10 C -0.041210 11 H 0.000000 12 H 0.000000 13 C 0.024480 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 556.4376 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0294 Y= -0.0067 Z= 0.0064 Tot= 0.0308 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.9026 YY= -47.8520 ZZ= -35.8630 XY= 0.2783 XZ= -0.0168 YZ= 0.9224 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.6366 YY= -8.3128 ZZ= 3.6762 XY= 0.2783 XZ= -0.0168 YZ= 0.9224 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0883 YYY= 0.0942 ZZZ= 0.0446 XYY= 0.2930 XXY= 0.0327 XXZ= 0.0269 XZZ= -0.0564 YZZ= -0.0775 YYZ= 0.2459 XYZ= -0.0728 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -309.2500 YYYY= -382.9393 ZZZZ= -91.8381 XXXY= 1.1193 XXXZ= -0.2970 YYYX= 1.1844 YYYZ= 4.3043 ZZZX= -0.0317 ZZZY= 1.8045 XXYY= -115.4628 XXZZ= -69.6685 YYZZ= -71.1364 XXYZ= 4.0757 YYXZ= 0.0974 ZZXY= 0.1346 N-N= 2.334312128085D+02 E-N=-1.005104164658D+03 KE= 2.312661686625D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 81.213 0.352 61.474 0.119 -4.120 50.670 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017388495 0.015943806 -0.034839739 2 6 -0.007896732 0.004760182 0.096492689 3 1 -0.000421398 0.000749087 0.013780318 4 1 0.001067920 0.002878045 0.012391681 5 6 0.025419182 0.021102783 -0.026926957 6 1 -0.000006813 -0.000287003 -0.000540614 7 1 -0.000836642 0.002772939 0.009552572 8 1 0.000770190 0.000640960 0.010619747 9 6 -0.018011170 -0.014448483 0.034689780 10 6 -0.007727678 -0.005023684 -0.098394755 11 1 -0.000444165 -0.000995525 -0.014414232 12 1 0.000774771 -0.002979356 -0.011236918 13 6 0.024698219 -0.021883956 0.027582903 14 1 -0.000000410 0.000319754 0.000529392 15 1 -0.000760174 -0.002684343 -0.008509799 16 1 0.000763394 -0.000865207 -0.010776070 ------------------------------------------------------------------- Cartesian Forces: Max 0.098394755 RMS 0.023912016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019038650 RMS 0.004172522 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02838 0.00329 0.00372 0.00526 0.00817 Eigenvalues --- 0.00841 0.00974 0.00982 0.01165 0.01183 Eigenvalues --- 0.01211 0.01244 0.01265 0.01311 0.01371 Eigenvalues --- 0.01507 0.01723 0.02038 0.02125 0.03133 Eigenvalues --- 0.03301 0.03566 0.03671 0.04762 0.05926 Eigenvalues --- 0.06367 0.06392 0.07552 0.18313 0.22773 Eigenvalues --- 0.23027 0.26297 0.26448 0.27967 0.28533 Eigenvalues --- 0.29417 0.31912 0.32130 0.32417 0.33758 Eigenvalues --- 0.39071 0.39132 Eigenvectors required to have negative eigenvalues: R4 R21 R26 R15 R23 1 0.29690 -0.28514 -0.15970 0.15953 -0.15894 R22 R7 R25 R6 R16 1 -0.15699 0.15656 -0.15575 0.15536 0.15006 RFO step: Lambda0=4.828050158D-04 Lambda=-3.95828309D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.522 Iteration 1 RMS(Cart)= 0.01419528 RMS(Int)= 0.00037815 Iteration 2 RMS(Cart)= 0.00021213 RMS(Int)= 0.00031724 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00031724 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62400 -0.01232 0.00000 -0.02023 -0.02007 2.60393 R2 2.02630 -0.00300 0.00000 -0.00171 -0.00175 2.02455 R3 2.02948 0.00015 0.00000 -0.00080 -0.00112 2.02836 R4 4.05592 0.00110 0.00000 0.00619 0.00644 4.06236 R5 4.78127 0.00410 0.00000 0.06156 0.06170 4.84297 R6 4.43871 0.00567 0.00000 0.05047 0.05040 4.48911 R7 4.67020 -0.00234 0.00000 -0.00647 -0.00674 4.66345 R8 2.62400 -0.01782 0.00000 -0.01684 -0.01622 2.60778 R9 2.03254 -0.00025 0.00000 -0.00013 -0.00013 2.03241 R10 4.79447 0.00443 0.00000 0.06250 0.06261 4.85707 R11 4.63085 0.01904 0.00000 0.14909 0.14872 4.77957 R12 4.90801 0.00403 0.00000 0.04811 0.04835 4.95635 R13 4.83424 0.00236 0.00000 0.04384 0.04383 4.87807 R14 4.94865 0.00254 0.00000 0.03723 0.03737 4.98602 R15 4.46872 0.00530 0.00000 0.04731 0.04726 4.51598 R16 4.63041 -0.00209 0.00000 -0.00298 -0.00329 4.62712 R17 4.85666 0.00438 0.00000 0.05102 0.05127 4.90793 R18 2.02948 0.00081 0.00000 0.00008 -0.00005 2.02943 R19 2.02630 -0.00353 0.00000 -0.00176 -0.00180 2.02451 R20 4.79960 0.00310 0.00000 0.04856 0.04851 4.84811 R21 4.17145 0.00194 0.00000 -0.03911 -0.03887 4.13258 R22 4.80809 -0.00270 0.00000 -0.03991 -0.04024 4.76786 R23 4.57359 0.00541 0.00000 0.01837 0.01822 4.59181 R24 4.87545 0.00304 0.00000 0.04249 0.04270 4.91815 R25 4.76733 -0.00249 0.00000 -0.03729 -0.03759 4.72974 R26 4.58684 0.00559 0.00000 0.01853 0.01837 4.60521 R27 2.62400 -0.01251 0.00000 -0.02048 -0.02034 2.60366 R28 2.02630 -0.00318 0.00000 -0.00196 -0.00198 2.02432 R29 2.02948 0.00015 0.00000 -0.00075 -0.00103 2.02844 R30 2.62400 -0.01821 0.00000 -0.01751 -0.01680 2.60720 R31 2.03254 -0.00028 0.00000 -0.00004 -0.00004 2.03250 R32 2.02948 0.00092 0.00000 0.00034 0.00026 2.02973 R33 2.02630 -0.00339 0.00000 -0.00171 -0.00175 2.02455 A1 2.11911 -0.00101 0.00000 -0.00055 -0.00137 2.11774 A2 2.11403 0.00363 0.00000 0.00477 0.00438 2.11842 A3 2.02668 0.00322 0.00000 0.02535 0.02550 2.05218 A4 2.05004 -0.00262 0.00000 -0.00422 -0.00446 2.04558 A5 2.11442 -0.00052 0.00000 0.01044 0.01031 2.12473 A6 1.32462 0.00323 0.00000 0.02068 0.02066 1.34529 A7 1.28672 0.00194 0.00000 0.02271 0.02275 1.30947 A8 1.35589 -0.00175 0.00000 0.00007 -0.00006 1.35583 A9 2.06765 -0.00171 0.00000 -0.00379 -0.00405 2.06360 A10 0.91066 -0.00461 0.00000 -0.01691 -0.01690 0.89377 A11 0.88848 -0.00202 0.00000 -0.00951 -0.00965 0.87882 A12 0.77925 -0.00139 0.00000 -0.00466 -0.00481 0.77444 A13 2.16940 -0.00292 0.00000 -0.00870 -0.01026 2.15913 A14 2.05689 0.00137 0.00000 0.00514 0.00515 2.06205 A15 1.90377 -0.00826 0.00000 -0.03716 -0.03730 1.86647 A16 2.12356 -0.00718 0.00000 -0.03978 -0.03996 2.08360 A17 2.05689 0.00155 0.00000 0.00356 0.00355 2.06045 A18 1.91430 -0.00687 0.00000 -0.04545 -0.04552 1.86877 A19 2.15179 -0.00621 0.00000 -0.05060 -0.05067 2.10111 A20 1.78285 0.00158 0.00000 0.01481 0.01479 1.79764 A21 2.06464 -0.00094 0.00000 0.00348 0.00362 2.06826 A22 1.36264 0.00195 0.00000 0.01952 0.01954 1.38218 A23 1.76446 0.00197 0.00000 0.01576 0.01580 1.78026 A24 1.34728 0.00201 0.00000 0.01904 0.01910 1.36637 A25 1.00561 -0.00800 0.00000 -0.02240 -0.02239 0.98322 A26 1.11819 -0.00632 0.00000 -0.02226 -0.02227 1.09592 A27 0.87826 -0.00387 0.00000 -0.02170 -0.02152 0.85674 A28 0.87370 -0.00424 0.00000 -0.01913 -0.01903 0.85468 A29 1.11861 -0.00659 0.00000 -0.02199 -0.02198 1.09663 A30 1.03397 -0.00541 0.00000 -0.02035 -0.02039 1.01358 A31 2.11403 0.00442 0.00000 0.00302 0.00229 2.11633 A32 2.11911 -0.00159 0.00000 0.00003 -0.00144 2.11767 A33 1.98733 0.00298 0.00000 0.03590 0.03603 2.02336 A34 2.05004 -0.00283 0.00000 -0.00305 -0.00344 2.04659 A35 2.07360 -0.00231 0.00000 0.00297 0.00274 2.07634 A36 1.39346 -0.00278 0.00000 0.00084 0.00073 1.39419 A37 2.12009 -0.00183 0.00000 0.02024 0.02004 2.14013 A38 1.31414 0.00121 0.00000 0.02614 0.02615 1.34029 A39 1.32483 0.00333 0.00000 0.02659 0.02663 1.35146 A40 0.87331 -0.00240 0.00000 -0.00339 -0.00359 0.86972 A41 0.89624 -0.00583 0.00000 -0.01123 -0.01140 0.88484 A42 0.75538 -0.00140 0.00000 0.00136 0.00119 0.75657 A43 0.90636 -0.00457 0.00000 -0.01670 -0.01668 0.88968 A44 0.89082 -0.00192 0.00000 -0.00974 -0.00989 0.88093 A45 2.09649 -0.00031 0.00000 0.01193 0.01180 2.10829 A46 0.78094 -0.00146 0.00000 -0.00510 -0.00525 0.77569 A47 2.01764 0.00316 0.00000 0.02515 0.02532 2.04296 A48 1.31107 0.00338 0.00000 0.02203 0.02201 1.33308 A49 1.37796 -0.00179 0.00000 -0.00152 -0.00165 1.37632 A50 1.26956 0.00200 0.00000 0.02401 0.02406 1.29361 A51 2.09491 -0.00193 0.00000 -0.00631 -0.00656 2.08835 A52 2.11911 -0.00076 0.00000 0.00028 -0.00059 2.11853 A53 2.11403 0.00309 0.00000 0.00335 0.00305 2.11708 A54 2.05004 -0.00234 0.00000 -0.00364 -0.00386 2.04618 A55 1.01113 -0.00804 0.00000 -0.02308 -0.02304 0.98809 A56 1.12966 -0.00659 0.00000 -0.02383 -0.02381 1.10585 A57 1.92919 -0.00701 0.00000 -0.04738 -0.04744 1.88174 A58 1.76368 0.00154 0.00000 0.01555 0.01554 1.77922 A59 0.88395 -0.00380 0.00000 -0.02211 -0.02193 0.86202 A60 0.88188 -0.00445 0.00000 -0.02055 -0.02042 0.86146 A61 2.04177 -0.00087 0.00000 0.00439 0.00453 2.04630 A62 1.12982 -0.00657 0.00000 -0.02293 -0.02289 1.10692 A63 1.04857 -0.00558 0.00000 -0.02187 -0.02189 1.02668 A64 2.17402 -0.00632 0.00000 -0.05297 -0.05303 2.12099 A65 1.34088 0.00194 0.00000 0.02039 0.02043 1.36132 A66 1.91184 -0.00812 0.00000 -0.03740 -0.03751 1.87433 A67 1.74572 0.00197 0.00000 0.01657 0.01660 1.76232 A68 2.13923 -0.00731 0.00000 -0.04100 -0.04116 2.09806 A69 1.32379 0.00211 0.00000 0.02034 0.02039 1.34418 A70 2.16940 -0.00273 0.00000 -0.00799 -0.00962 2.15978 A71 2.05689 0.00116 0.00000 0.00468 0.00470 2.06160 A72 2.05689 0.00157 0.00000 0.00331 0.00330 2.06020 A73 0.87380 -0.00241 0.00000 -0.00360 -0.00380 0.87000 A74 0.89111 -0.00569 0.00000 -0.01055 -0.01073 0.88038 A75 2.10878 -0.00180 0.00000 0.02050 0.02031 2.12908 A76 0.75836 -0.00140 0.00000 0.00111 0.00093 0.75929 A77 2.10154 -0.00257 0.00000 0.00112 0.00085 2.10239 A78 1.30518 0.00124 0.00000 0.02623 0.02626 1.33144 A79 1.97073 0.00324 0.00000 0.03767 0.03781 2.00855 A80 1.41545 -0.00307 0.00000 -0.00066 -0.00080 1.41465 A81 1.31882 0.00322 0.00000 0.02647 0.02650 1.34532 A82 2.11403 0.00481 0.00000 0.00381 0.00311 2.11715 A83 2.11911 -0.00153 0.00000 0.00023 -0.00130 2.11781 A84 2.05004 -0.00328 0.00000 -0.00404 -0.00442 2.04562 D1 3.14154 -0.00173 0.00000 -0.02154 -0.02124 3.12030 D2 -0.00006 0.00574 0.00000 0.03976 0.03993 0.03987 D3 1.99655 0.00304 0.00000 0.03587 0.03599 2.03254 D4 1.60214 0.00528 0.00000 0.04590 0.04554 1.64769 D5 -0.00013 -0.00884 0.00000 -0.08073 -0.08055 -0.08069 D6 3.14145 -0.00137 0.00000 -0.01943 -0.01939 3.12206 D7 -1.14512 -0.00407 0.00000 -0.02331 -0.02332 -1.16845 D8 -1.53953 -0.00183 0.00000 -0.01328 -0.01377 -1.55330 D9 1.58929 -0.00728 0.00000 -0.06271 -0.06250 1.52679 D10 -1.55231 0.00019 0.00000 -0.00141 -0.00134 -1.55364 D11 0.44430 -0.00251 0.00000 -0.00530 -0.00527 0.43903 D12 0.04990 -0.00027 0.00000 0.00473 0.00428 0.05418 D13 -2.52172 -0.00098 0.00000 -0.00631 -0.00651 -2.52823 D14 -2.98527 -0.00228 0.00000 -0.00788 -0.00824 -2.99351 D15 -1.98820 -0.00203 0.00000 -0.02404 -0.02406 -2.01225 D16 2.10367 -0.00124 0.00000 -0.01322 -0.01329 2.09038 D17 -3.11402 -0.00016 0.00000 0.00227 0.00217 -3.11184 D18 2.70562 -0.00147 0.00000 0.00069 0.00045 2.70606 D19 -2.58050 -0.00122 0.00000 -0.01547 -0.01537 -2.59587 D20 1.51137 -0.00043 0.00000 -0.00465 -0.00461 1.50677 D21 -2.10148 0.00096 0.00000 0.00785 0.00772 -2.09376 D22 -2.56503 -0.00035 0.00000 0.00628 0.00600 -2.55904 D23 -1.56796 -0.00010 0.00000 -0.00988 -0.00982 -1.57778 D24 2.52391 0.00069 0.00000 0.00094 0.00094 2.52485 D25 0.00003 0.00871 0.00000 0.08465 0.08451 0.08454 D26 3.14158 0.00303 0.00000 0.00545 0.00513 -3.13647 D27 -1.61259 0.00828 0.00000 0.05982 0.05968 -1.55291 D28 -3.14155 0.00123 0.00000 0.02335 0.02339 -3.11816 D29 0.00000 -0.00444 0.00000 -0.05585 -0.05598 -0.05598 D30 1.52901 0.00081 0.00000 -0.00148 -0.00143 1.52758 D31 1.11323 0.00340 0.00000 0.03639 0.03621 1.14944 D32 -2.02841 -0.00227 0.00000 -0.04280 -0.04316 -2.07157 D33 -0.49939 0.00298 0.00000 0.01157 0.01138 -0.48801 D34 1.50347 0.00113 0.00000 0.02402 0.02452 1.52799 D35 -1.63817 -0.00454 0.00000 -0.05518 -0.05485 -1.69302 D36 -0.10915 0.00071 0.00000 -0.00081 -0.00030 -0.10945 D37 -2.58676 -0.00113 0.00000 -0.01486 -0.01480 -2.60156 D38 -1.57089 -0.00017 0.00000 -0.00989 -0.00986 -1.58075 D39 -1.99780 -0.00192 0.00000 -0.02277 -0.02283 -2.02064 D40 1.50132 -0.00031 0.00000 -0.00413 -0.00410 1.49722 D41 2.51719 0.00065 0.00000 0.00084 0.00084 2.51803 D42 2.09027 -0.00110 0.00000 -0.01204 -0.01213 2.07814 D43 -3.11434 -0.00018 0.00000 0.00209 0.00201 -3.11232 D44 -2.09847 0.00079 0.00000 0.00706 0.00696 -2.09151 D45 -2.52538 -0.00096 0.00000 -0.00582 -0.00602 -2.53140 D46 2.70726 -0.00150 0.00000 0.00028 0.00006 2.70732 D47 -2.56005 -0.00054 0.00000 0.00525 0.00501 -2.55505 D48 -2.98697 -0.00229 0.00000 -0.00763 -0.00797 -2.99494 D49 2.43580 0.00091 0.00000 0.00228 0.00225 2.43805 D50 -2.43763 -0.00152 0.00000 -0.00006 -0.00011 -2.43774 D51 -3.12207 0.00018 0.00000 0.00036 0.00030 -3.12176 D52 1.71544 0.00170 0.00000 0.00431 0.00430 1.71974 D53 3.12520 -0.00073 0.00000 0.00197 0.00194 3.12714 D54 2.44076 0.00097 0.00000 0.00238 0.00235 2.44311 D55 3.11336 -0.00062 0.00000 0.00284 0.00280 3.11616 D56 -1.76007 -0.00305 0.00000 0.00050 0.00044 -1.75963 D57 -2.44451 -0.00135 0.00000 0.00091 0.00085 -2.44366 D58 -0.99239 -0.00048 0.00000 0.01012 0.00990 -0.98249 D59 1.58661 0.00043 0.00000 0.00158 0.00181 1.58842 D60 2.58607 0.00223 0.00000 0.00964 0.00984 2.59592 D61 2.04178 0.00279 0.00000 0.01396 0.01432 2.05610 D62 -2.51735 -0.00085 0.00000 -0.00149 -0.00145 -2.51880 D63 -1.51789 0.00096 0.00000 0.00657 0.00658 -1.51130 D64 -2.06218 0.00151 0.00000 0.01089 0.01107 -2.05112 D65 2.06508 -0.00060 0.00000 -0.00686 -0.00658 2.05851 D66 3.06454 0.00121 0.00000 0.00120 0.00146 3.06600 D67 2.52025 0.00176 0.00000 0.00552 0.00594 2.52619 D68 2.53070 0.00050 0.00000 -0.00692 -0.00657 2.52413 D69 -2.75302 0.00230 0.00000 0.00113 0.00147 -2.75155 D70 2.98587 0.00285 0.00000 0.00546 0.00595 2.99182 D71 -1.93526 -0.00087 0.00000 -0.01871 -0.01843 -1.95369 D72 2.51927 0.00182 0.00000 0.00644 0.00684 2.52611 D73 2.98473 0.00283 0.00000 0.00626 0.00674 2.99146 D74 2.03672 0.00291 0.00000 0.01496 0.01531 2.05204 D75 -2.07386 0.00161 0.00000 0.01238 0.01253 -2.06132 D76 2.07121 -0.00059 0.00000 -0.00722 -0.00693 2.06429 D77 2.53667 0.00042 0.00000 -0.00740 -0.00703 2.52964 D78 1.58867 0.00050 0.00000 0.00130 0.00154 1.59021 D79 -2.52191 -0.00080 0.00000 -0.00127 -0.00123 -2.52314 D80 3.06436 0.00127 0.00000 0.00141 0.00167 3.06603 D81 -2.75337 0.00228 0.00000 0.00123 0.00156 -2.75181 D82 2.58181 0.00236 0.00000 0.00993 0.01014 2.59195 D83 -1.52877 0.00106 0.00000 0.00735 0.00736 -1.52140 D84 -1.96219 -0.00044 0.00000 -0.01982 -0.01952 -1.98171 D85 -0.98816 -0.00109 0.00000 0.01782 0.01747 -0.97069 D86 0.44856 -0.00268 0.00000 -0.00560 -0.00558 0.44298 D87 0.05035 -0.00043 0.00000 0.00501 0.00451 0.05486 D88 1.61178 -0.00754 0.00000 -0.06491 -0.06472 1.54705 D89 -1.52982 -0.00001 0.00000 -0.00256 -0.00250 -1.53232 D90 1.97832 0.00309 0.00000 0.03710 0.03725 2.01557 D91 1.58011 0.00535 0.00000 0.04772 0.04734 1.62745 D92 3.14154 -0.00177 0.00000 -0.02221 -0.02189 3.11965 D93 -0.00006 0.00576 0.00000 0.04015 0.04033 0.04027 D94 -1.16335 -0.00393 0.00000 -0.02105 -0.02104 -1.18439 D95 -1.56156 -0.00168 0.00000 -0.01043 -0.01095 -1.57251 D96 -0.00013 -0.00879 0.00000 -0.08036 -0.08018 -0.08031 D97 3.14145 -0.00126 0.00000 -0.01800 -0.01796 3.12350 D98 -0.50288 0.00299 0.00000 0.01161 0.01137 -0.49152 D99 1.12698 0.00339 0.00000 0.03626 0.03605 1.16303 D100 -2.01466 -0.00229 0.00000 -0.04326 -0.04367 -2.05833 D101 -0.11005 0.00055 0.00000 -0.00173 -0.00119 -0.11124 D102 1.51981 0.00095 0.00000 0.02293 0.02349 1.54330 D103 -1.62183 -0.00473 0.00000 -0.05659 -0.05623 -1.67805 D104 -1.62983 0.00823 0.00000 0.06042 0.06028 -1.56955 D105 0.00003 0.00863 0.00000 0.08507 0.08497 0.08500 D106 3.14158 0.00295 0.00000 0.00555 0.00525 -3.13636 D107 1.51177 0.00070 0.00000 -0.00194 -0.00190 1.50988 D108 -3.14155 0.00110 0.00000 0.02272 0.02279 -3.11877 D109 0.00000 -0.00458 0.00000 -0.05681 -0.05693 -0.05694 Item Value Threshold Converged? Maximum Force 0.019039 0.000450 NO RMS Force 0.004173 0.000300 NO Maximum Displacement 0.087932 0.001800 NO RMS Displacement 0.014277 0.001200 NO Predicted change in Energy=-1.838698D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.227368 0.482081 0.079152 2 6 0 -1.429279 1.155892 0.089264 3 1 0 0.705875 1.007676 0.054942 4 1 0 -0.186076 -0.588173 0.149552 5 6 0 -2.658662 0.529060 0.095690 6 1 0 -1.409337 2.229809 0.034364 7 1 0 -2.739068 -0.539233 0.170573 8 1 0 -3.570634 1.091225 0.098827 9 6 0 -0.230737 0.444337 -2.070223 10 6 0 -1.467724 -0.162449 -2.068870 11 1 0 0.672525 -0.130295 -2.032330 12 1 0 -0.132053 1.509188 -2.162716 13 6 0 -2.660973 0.529758 -2.091176 14 1 0 -1.506444 -1.234432 -1.990373 15 1 0 -2.684051 1.599128 -2.189051 16 1 0 -3.602219 0.018101 -2.084434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377938 0.000000 3 H 1.071345 2.140568 0.000000 4 H 1.073362 2.142651 1.830645 0.000000 5 C 2.431804 1.379979 3.398654 2.713815 0.000000 6 H 2.110358 1.075504 2.442981 3.074192 2.111190 7 H 2.712946 2.143737 3.778086 2.553548 1.073929 8 H 3.398363 2.142352 4.277550 3.778648 1.071322 9 C 2.149709 2.570252 2.389753 2.448565 3.254716 10 C 2.562792 2.529238 3.256425 2.597163 2.565509 11 H 2.375536 3.251618 2.377561 2.389028 4.007496 12 H 2.467794 2.622790 2.423147 3.122246 3.527719 13 C 3.261139 2.581363 4.021181 3.520759 2.186867 14 H 2.977480 3.169305 3.755624 2.596209 2.964653 15 H 3.525313 2.638490 4.108153 4.061185 2.523040 16 H 4.035592 3.277377 4.910791 4.126536 2.429881 6 7 8 9 10 6 H 0.000000 7 H 3.074790 0.000000 8 H 2.443713 1.831678 0.000000 9 C 3.001049 3.504326 4.034619 0.000000 10 C 3.185891 2.602573 3.269991 1.377798 0.000000 11 H 3.765032 4.081541 4.902891 1.071224 2.140802 12 H 2.641573 4.054231 4.136799 1.073406 2.141773 13 C 2.995778 2.502868 2.436974 2.431827 1.379670 14 H 4.013721 2.583089 3.746241 2.109992 1.075550 15 H 2.639361 3.184877 2.505670 2.714113 2.144073 16 H 3.766920 2.478046 2.432946 3.398348 2.142174 11 12 13 14 15 11 H 0.000000 12 H 1.830915 0.000000 13 C 3.398726 2.712902 0.000000 14 H 2.443109 3.073451 2.110797 0.000000 15 H 3.779162 2.553718 1.074088 3.074946 0.000000 16 H 4.277637 3.777767 1.071346 2.443350 1.831290 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 -1.251027 1.008122 -0.236215 2 6 0 -0.036789 1.208855 0.383497 3 1 0 -2.172387 1.086087 0.304893 4 1 0 -1.315853 0.820603 -1.291080 5 6 0 1.179038 1.097028 -0.259623 6 1 0 -0.033563 1.410740 1.439878 7 1 0 1.235728 0.917416 -1.316907 8 1 0 2.101521 1.257054 0.261096 9 6 0 -1.181777 -1.087631 0.237363 10 6 0 0.042206 -1.199417 -0.385290 11 1 0 -2.097077 -1.210567 -0.305437 12 1 0 -1.256256 -0.926400 1.295975 13 6 0 1.249162 -1.025998 0.260214 14 1 0 0.057053 -1.377455 -1.445898 15 1 0 1.296619 -0.865828 1.321232 16 1 0 2.179338 -1.117403 -0.263426 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4383124 4.2544961 2.5675185 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.4817941638 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) = -231.574408582 A.U. after 12 cycles Convg = 0.5480D-08 -V/T = 2.0010 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 -0.008714461 0.011656002 -0.031359486 2 6 -0.004687506 0.006586606 0.077199884 3 1 0.000618341 0.000568545 0.012023876 4 1 0.000777918 0.002383234 0.011292324 5 6 0.013546782 0.015128945 -0.027418119 6 1 0.000040579 -0.000128299 0.000128015 7 1 -0.000683853 0.002688400 0.008884791 8 1 -0.000326016 0.000491424 0.009717730 9 6 -0.009313820 -0.010478962 0.031318784 10 6 -0.004532623 -0.007155514 -0.078760078 11 1 0.000634220 -0.000870969 -0.012601843 12 1 0.000661645 -0.002462484 -0.010282787 13 6 0.012791114 -0.015143728 0.027798409 14 1 0.000011366 0.000130919 -0.000193295 15 1 -0.000533461 -0.002706138 -0.007877317 16 1 -0.000290227 -0.000687980 -0.009870887 ------------------------------------------------------------------- Cartesian Forces: Max 0.078760078 RMS 0.019312675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014862867 RMS 0.002919456 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 --- -0.02829 0.00330 0.00401 0.00526 0.00817 Eigenvalues --- 0.00843 0.00974 0.00992 0.01168 0.01183 Eigenvalues --- 0.01210 0.01241 0.01264 0.01312 0.01370 Eigenvalues --- 0.01507 0.01722 0.02036 0.02125 0.03046 Eigenvalues --- 0.03296 0.03564 0.03667 0.04761 0.05919 Eigenvalues --- 0.06357 0.06385 0.07533 0.18295 0.22765 Eigenvalues --- 0.23020 0.26292 0.26442 0.27932 0.28524 Eigenvalues --- 0.29429 0.31904 0.32119 0.32405 0.33770 Eigenvalues --- 0.39070 0.39132 Eigenvectors required to have negative eigenvalues: R4 R21 R26 R15 R23 1 0.29905 -0.28521 -0.16080 0.16052 -0.16012 R7 R22 R6 R25 R16 1 0.15703 -0.15645 0.15632 -0.15530 0.15068 RFO step: Lambda0=1.577712181D-04 Lambda=-3.05930296D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.541 Iteration 1 RMS(Cart)= 0.01392729 RMS(Int)= 0.00042202 Iteration 2 RMS(Cart)= 0.00023156 RMS(Int)= 0.00036080 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00036080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60393 -0.00604 0.00000 -0.00759 -0.00728 2.59664 R2 2.02455 -0.00148 0.00000 -0.00014 -0.00010 2.02445 R3 2.02836 0.00007 0.00000 -0.00090 -0.00114 2.02722 R4 4.06236 0.00010 0.00000 -0.01313 -0.01305 4.04932 R5 4.84297 0.00441 0.00000 0.05765 0.05768 4.90065 R6 4.48911 0.00431 0.00000 0.04457 0.04436 4.53348 R7 4.66345 -0.00186 0.00000 -0.01425 -0.01454 4.64891 R8 2.60778 -0.00925 0.00000 -0.00577 -0.00517 2.60261 R9 2.03241 -0.00013 0.00000 -0.00013 -0.00013 2.03227 R10 4.85707 0.00459 0.00000 0.05765 0.05765 4.91473 R11 4.77957 0.01486 0.00000 0.14640 0.14626 4.92583 R12 4.95635 0.00392 0.00000 0.05059 0.05093 5.00729 R13 4.87807 0.00326 0.00000 0.04429 0.04420 4.92227 R14 4.98602 0.00273 0.00000 0.03935 0.03966 5.02568 R15 4.51598 0.00401 0.00000 0.04097 0.04079 4.55677 R16 4.62712 -0.00159 0.00000 -0.00995 -0.01029 4.61683 R17 4.90793 0.00421 0.00000 0.05425 0.05463 4.96255 R18 2.02943 0.00039 0.00000 -0.00044 -0.00057 2.02886 R19 2.02451 -0.00175 0.00000 -0.00006 -0.00003 2.02448 R20 4.84811 0.00377 0.00000 0.04899 0.04890 4.89701 R21 4.13258 0.00037 0.00000 -0.04462 -0.04460 4.08798 R22 4.76786 -0.00249 0.00000 -0.04140 -0.04173 4.72613 R23 4.59181 0.00379 0.00000 0.01838 0.01812 4.60993 R24 4.91815 0.00319 0.00000 0.04589 0.04627 4.96442 R25 4.72974 -0.00228 0.00000 -0.03802 -0.03835 4.69139 R26 4.60521 0.00388 0.00000 0.01802 0.01776 4.62298 R27 2.60366 -0.00613 0.00000 -0.00773 -0.00742 2.59624 R28 2.02432 -0.00158 0.00000 -0.00024 -0.00018 2.02414 R29 2.02844 0.00006 0.00000 -0.00081 -0.00101 2.02744 R30 2.60720 -0.00946 0.00000 -0.00594 -0.00524 2.60196 R31 2.03250 -0.00015 0.00000 -0.00007 -0.00007 2.03243 R32 2.02973 0.00045 0.00000 -0.00030 -0.00039 2.02934 R33 2.02455 -0.00168 0.00000 -0.00007 -0.00004 2.02451 A1 2.11774 -0.00059 0.00000 -0.00134 -0.00260 2.11514 A2 2.11842 0.00170 0.00000 0.00023 -0.00047 2.11795 A3 2.05218 0.00277 0.00000 0.02905 0.02914 2.08132 A4 2.04558 -0.00141 0.00000 -0.00260 -0.00304 2.04254 A5 2.12473 0.00045 0.00000 0.01965 0.01950 2.14424 A6 1.34529 0.00246 0.00000 0.02567 0.02575 1.37104 A7 1.30947 0.00197 0.00000 0.02854 0.02861 1.33808 A8 1.35583 -0.00076 0.00000 0.00582 0.00578 1.36161 A9 2.06360 -0.00085 0.00000 0.00291 0.00272 2.06632 A10 0.89377 -0.00266 0.00000 -0.01270 -0.01281 0.88096 A11 0.87882 -0.00122 0.00000 -0.00673 -0.00693 0.87189 A12 0.77444 -0.00077 0.00000 -0.00293 -0.00311 0.77134 A13 2.15913 -0.00198 0.00000 -0.00998 -0.01167 2.14746 A14 2.06205 0.00077 0.00000 0.00379 0.00383 2.06588 A15 1.86647 -0.00562 0.00000 -0.03767 -0.03778 1.82869 A16 2.08360 -0.00523 0.00000 -0.04207 -0.04226 2.04134 A17 2.06045 0.00089 0.00000 0.00303 0.00307 2.06352 A18 1.86877 -0.00488 0.00000 -0.04278 -0.04286 1.82592 A19 2.10111 -0.00477 0.00000 -0.04939 -0.04948 2.05164 A20 1.79764 0.00132 0.00000 0.01684 0.01682 1.81445 A21 2.06826 -0.00026 0.00000 0.00718 0.00720 2.07546 A22 1.38218 0.00168 0.00000 0.02136 0.02137 1.40355 A23 1.78026 0.00159 0.00000 0.01823 0.01824 1.79849 A24 1.36637 0.00175 0.00000 0.02173 0.02176 1.38814 A25 0.98322 -0.00460 0.00000 -0.01677 -0.01686 0.96637 A26 1.09592 -0.00378 0.00000 -0.01823 -0.01833 1.07759 A27 0.85674 -0.00256 0.00000 -0.01948 -0.01940 0.83733 A28 0.85468 -0.00277 0.00000 -0.01780 -0.01779 0.83689 A29 1.09663 -0.00394 0.00000 -0.01810 -0.01817 1.07846 A30 1.01358 -0.00330 0.00000 -0.01770 -0.01782 0.99576 A31 2.11633 0.00214 0.00000 -0.00118 -0.00205 2.11427 A32 2.11767 -0.00096 0.00000 -0.00161 -0.00327 2.11440 A33 2.02336 0.00276 0.00000 0.03669 0.03677 2.06014 A34 2.04659 -0.00153 0.00000 -0.00282 -0.00335 2.04325 A35 2.07634 -0.00130 0.00000 0.00563 0.00550 2.08183 A36 1.39419 -0.00150 0.00000 0.00400 0.00398 1.39817 A37 2.14013 -0.00037 0.00000 0.02467 0.02450 2.16463 A38 1.34029 0.00148 0.00000 0.02947 0.02954 1.36983 A39 1.35146 0.00247 0.00000 0.02847 0.02857 1.38003 A40 0.86972 -0.00141 0.00000 -0.00258 -0.00283 0.86690 A41 0.88484 -0.00335 0.00000 -0.00883 -0.00905 0.87579 A42 0.75657 -0.00072 0.00000 0.00172 0.00153 0.75810 A43 0.88968 -0.00263 0.00000 -0.01233 -0.01243 0.87725 A44 0.88093 -0.00118 0.00000 -0.00720 -0.00740 0.87353 A45 2.10829 0.00061 0.00000 0.02139 0.02125 2.12954 A46 0.77569 -0.00082 0.00000 -0.00330 -0.00347 0.77223 A47 2.04296 0.00274 0.00000 0.02924 0.02935 2.07231 A48 1.33308 0.00259 0.00000 0.02723 0.02731 1.36039 A49 1.37632 -0.00084 0.00000 0.00369 0.00364 1.37996 A50 1.29361 0.00205 0.00000 0.03023 0.03032 1.32393 A51 2.08835 -0.00105 0.00000 -0.00002 -0.00020 2.08815 A52 2.11853 -0.00045 0.00000 -0.00094 -0.00227 2.11626 A53 2.11708 0.00141 0.00000 -0.00020 -0.00081 2.11627 A54 2.04618 -0.00125 0.00000 -0.00248 -0.00289 2.04329 A55 0.98809 -0.00464 0.00000 -0.01749 -0.01756 0.97054 A56 1.10585 -0.00396 0.00000 -0.01968 -0.01977 1.08608 A57 1.88174 -0.00502 0.00000 -0.04488 -0.04493 1.83681 A58 1.77922 0.00134 0.00000 0.01807 0.01804 1.79726 A59 0.86202 -0.00254 0.00000 -0.02018 -0.02009 0.84193 A60 0.86146 -0.00292 0.00000 -0.01915 -0.01910 0.84235 A61 2.04630 -0.00019 0.00000 0.00846 0.00849 2.05479 A62 1.10692 -0.00397 0.00000 -0.01939 -0.01944 1.08748 A63 1.02668 -0.00344 0.00000 -0.01943 -0.01953 1.00715 A64 2.12099 -0.00492 0.00000 -0.05218 -0.05225 2.06874 A65 1.36132 0.00171 0.00000 0.02270 0.02274 1.38405 A66 1.87433 -0.00556 0.00000 -0.03830 -0.03840 1.83593 A67 1.76232 0.00162 0.00000 0.01940 0.01939 1.78172 A68 2.09806 -0.00534 0.00000 -0.04352 -0.04369 2.05437 A69 1.34418 0.00185 0.00000 0.02338 0.02342 1.36761 A70 2.15978 -0.00187 0.00000 -0.00963 -0.01140 2.14838 A71 2.06160 0.00066 0.00000 0.00359 0.00364 2.06524 A72 2.06020 0.00089 0.00000 0.00277 0.00283 2.06303 A73 0.87000 -0.00143 0.00000 -0.00276 -0.00301 0.86700 A74 0.88038 -0.00325 0.00000 -0.00818 -0.00841 0.87197 A75 2.12908 -0.00034 0.00000 0.02514 0.02498 2.15406 A76 0.75929 -0.00073 0.00000 0.00132 0.00114 0.76043 A77 2.10239 -0.00151 0.00000 0.00337 0.00321 2.10560 A78 1.33144 0.00150 0.00000 0.02963 0.02972 1.36116 A79 2.00855 0.00296 0.00000 0.03852 0.03861 2.04716 A80 1.41465 -0.00171 0.00000 0.00235 0.00231 1.41696 A81 1.34532 0.00241 0.00000 0.02859 0.02869 1.37401 A82 2.11715 0.00237 0.00000 -0.00088 -0.00173 2.11542 A83 2.11781 -0.00094 0.00000 -0.00159 -0.00332 2.11449 A84 2.04562 -0.00178 0.00000 -0.00318 -0.00367 2.04195 D1 3.12030 -0.00128 0.00000 -0.01395 -0.01354 3.10677 D2 0.03987 0.00473 0.00000 0.04805 0.04818 0.08804 D3 2.03254 0.00313 0.00000 0.04616 0.04626 2.07880 D4 1.64769 0.00450 0.00000 0.05457 0.05420 1.70189 D5 -0.08069 -0.00754 0.00000 -0.09026 -0.08988 -0.17057 D6 3.12206 -0.00154 0.00000 -0.02826 -0.02817 3.09390 D7 -1.16845 -0.00314 0.00000 -0.03015 -0.03009 -1.19853 D8 -1.55330 -0.00176 0.00000 -0.02174 -0.02214 -1.57544 D9 1.52679 -0.00585 0.00000 -0.06433 -0.06405 1.46274 D10 -1.55364 0.00015 0.00000 -0.00233 -0.00234 -1.55598 D11 0.43903 -0.00145 0.00000 -0.00422 -0.00426 0.43477 D12 0.05418 -0.00007 0.00000 0.00419 0.00369 0.05786 D13 -2.52823 -0.00072 0.00000 -0.00537 -0.00564 -2.53387 D14 -2.99351 -0.00141 0.00000 -0.00612 -0.00651 -3.00002 D15 -2.01225 -0.00178 0.00000 -0.02325 -0.02348 -2.03573 D16 2.09038 -0.00111 0.00000 -0.01455 -0.01468 2.07570 D17 -3.11184 0.00001 0.00000 0.00291 0.00279 -3.10906 D18 2.70606 -0.00069 0.00000 0.00216 0.00192 2.70799 D19 -2.59587 -0.00106 0.00000 -0.01498 -0.01504 -2.61091 D20 1.50677 -0.00039 0.00000 -0.00628 -0.00625 1.50052 D21 -2.09376 0.00074 0.00000 0.00788 0.00773 -2.08603 D22 -2.55904 0.00005 0.00000 0.00713 0.00687 -2.55217 D23 -1.57778 -0.00032 0.00000 -0.01000 -0.01010 -1.58788 D24 2.52485 0.00035 0.00000 -0.00130 -0.00131 2.52354 D25 0.08454 0.00738 0.00000 0.09097 0.09061 0.17515 D26 -3.13647 0.00203 0.00000 0.00501 0.00461 -3.13186 D27 -1.55291 0.00640 0.00000 0.06296 0.06274 -1.49017 D28 -3.11816 0.00138 0.00000 0.02905 0.02900 -3.08916 D29 -0.05598 -0.00397 0.00000 -0.05692 -0.05700 -0.11298 D30 1.52758 0.00040 0.00000 0.00103 0.00113 1.52871 D31 1.14944 0.00275 0.00000 0.03722 0.03703 1.18647 D32 -2.07157 -0.00260 0.00000 -0.04875 -0.04897 -2.12054 D33 -0.48801 0.00177 0.00000 0.00920 0.00916 -0.47885 D34 1.52799 0.00139 0.00000 0.02785 0.02821 1.55620 D35 -1.69302 -0.00396 0.00000 -0.05812 -0.05779 -1.75081 D36 -0.10945 0.00041 0.00000 -0.00017 0.00033 -0.10912 D37 -2.60156 -0.00100 0.00000 -0.01442 -0.01451 -2.61607 D38 -1.58075 -0.00035 0.00000 -0.00994 -0.01004 -1.59078 D39 -2.02064 -0.00168 0.00000 -0.02177 -0.02202 -2.04266 D40 1.49722 -0.00032 0.00000 -0.00566 -0.00565 1.49156 D41 2.51803 0.00033 0.00000 -0.00118 -0.00119 2.51685 D42 2.07814 -0.00100 0.00000 -0.01302 -0.01317 2.06497 D43 -3.11232 0.00000 0.00000 0.00283 0.00272 -3.10960 D44 -2.09151 0.00065 0.00000 0.00731 0.00719 -2.08432 D45 -2.53140 -0.00068 0.00000 -0.00453 -0.00480 -2.53619 D46 2.70732 -0.00071 0.00000 0.00182 0.00160 2.70893 D47 -2.55505 -0.00007 0.00000 0.00631 0.00607 -2.54897 D48 -2.99494 -0.00139 0.00000 -0.00553 -0.00591 -3.00085 D49 2.43805 0.00043 0.00000 0.00093 0.00092 2.43897 D50 -2.43774 -0.00078 0.00000 0.00032 0.00028 -2.43746 D51 -3.12176 0.00008 0.00000 -0.00054 -0.00057 -3.12234 D52 1.71974 0.00080 0.00000 0.00223 0.00224 1.72198 D53 3.12714 -0.00040 0.00000 0.00162 0.00160 3.12874 D54 2.44311 0.00045 0.00000 0.00076 0.00074 2.44385 D55 3.11616 -0.00031 0.00000 0.00266 0.00263 3.11879 D56 -1.75963 -0.00152 0.00000 0.00204 0.00199 -1.75764 D57 -2.44366 -0.00066 0.00000 0.00118 0.00114 -2.44252 D58 -0.98249 0.00029 0.00000 0.01486 0.01457 -0.96792 D59 1.58842 0.00045 0.00000 0.00422 0.00451 1.59292 D60 2.59592 0.00162 0.00000 0.01117 0.01145 2.60737 D61 2.05610 0.00214 0.00000 0.01612 0.01656 2.07266 D62 -2.51880 -0.00047 0.00000 0.00032 0.00036 -2.51844 D63 -1.51130 0.00070 0.00000 0.00727 0.00731 -1.50399 D64 -2.05112 0.00122 0.00000 0.01222 0.01242 -2.03870 D65 2.05851 -0.00048 0.00000 -0.00621 -0.00596 2.05255 D66 3.06600 0.00069 0.00000 0.00074 0.00099 3.06700 D67 2.52619 0.00121 0.00000 0.00568 0.00610 2.53229 D68 2.52413 0.00008 0.00000 -0.00669 -0.00636 2.51778 D69 -2.75155 0.00125 0.00000 0.00027 0.00059 -2.75096 D70 2.99182 0.00177 0.00000 0.00521 0.00570 2.99752 D71 -1.95369 -0.00115 0.00000 -0.02071 -0.02039 -1.97408 D72 2.52611 0.00127 0.00000 0.00662 0.00701 2.53312 D73 2.99146 0.00179 0.00000 0.00619 0.00666 2.99812 D74 2.05204 0.00224 0.00000 0.01714 0.01758 2.06961 D75 -2.06132 0.00132 0.00000 0.01397 0.01414 -2.04718 D76 2.06429 -0.00049 0.00000 -0.00685 -0.00659 2.05770 D77 2.52964 0.00003 0.00000 -0.00728 -0.00694 2.52270 D78 1.59021 0.00048 0.00000 0.00368 0.00398 1.59419 D79 -2.52314 -0.00044 0.00000 0.00051 0.00055 -2.52260 D80 3.06603 0.00073 0.00000 0.00085 0.00111 3.06714 D81 -2.75181 0.00125 0.00000 0.00043 0.00076 -2.75105 D82 2.59195 0.00170 0.00000 0.01138 0.01167 2.60363 D83 -1.52140 0.00078 0.00000 0.00821 0.00824 -1.51316 D84 -1.98171 -0.00090 0.00000 -0.02056 -0.02023 -2.00194 D85 -0.97069 -0.00003 0.00000 0.01962 0.01924 -0.95146 D86 0.44298 -0.00154 0.00000 -0.00422 -0.00427 0.43871 D87 0.05486 -0.00015 0.00000 0.00488 0.00431 0.05917 D88 1.54705 -0.00607 0.00000 -0.06656 -0.06628 1.48078 D89 -1.53232 0.00001 0.00000 -0.00347 -0.00349 -1.53581 D90 2.01557 0.00322 0.00000 0.04797 0.04807 2.06364 D91 1.62745 0.00461 0.00000 0.05706 0.05666 1.68411 D92 3.11965 -0.00131 0.00000 -0.01437 -0.01393 3.10571 D93 0.04027 0.00476 0.00000 0.04872 0.04886 0.08913 D94 -1.18439 -0.00296 0.00000 -0.02753 -0.02749 -1.21188 D95 -1.57251 -0.00157 0.00000 -0.01844 -0.01890 -1.59141 D96 -0.08031 -0.00749 0.00000 -0.08988 -0.08949 -0.16981 D97 3.12350 -0.00142 0.00000 -0.02679 -0.02671 3.09679 D98 -0.49152 0.00176 0.00000 0.00905 0.00897 -0.48255 D99 1.16303 0.00274 0.00000 0.03662 0.03640 1.19943 D100 -2.05833 -0.00264 0.00000 -0.04961 -0.04986 -2.10819 D101 -0.11124 0.00030 0.00000 -0.00095 -0.00042 -0.11166 D102 1.54330 0.00128 0.00000 0.02662 0.02702 1.57032 D103 -1.67805 -0.00410 0.00000 -0.05962 -0.05925 -1.73730 D104 -1.56955 0.00641 0.00000 0.06395 0.06371 -1.50583 D105 0.08500 0.00738 0.00000 0.09152 0.09115 0.17615 D106 -3.13636 0.00200 0.00000 0.00528 0.00488 -3.13148 D107 1.50988 0.00033 0.00000 0.00093 0.00103 1.51090 D108 -3.11877 0.00131 0.00000 0.02850 0.02846 -3.09030 D109 -0.05694 -0.00407 0.00000 -0.05773 -0.05780 -0.11474 Item Value Threshold Converged? Maximum Force 0.014863 0.000450 NO RMS Force 0.002919 0.000300 NO Maximum Displacement 0.090900 0.001800 NO RMS Displacement 0.013986 0.001200 NO Predicted change in Energy=-1.486748D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.234450 0.494439 0.075217 2 6 0 -1.428599 1.172494 0.123776 3 1 0 0.700716 1.017056 0.076234 4 1 0 -0.195713 -0.574345 0.158936 5 6 0 -2.652347 0.541883 0.084183 6 1 0 -1.408286 2.246840 0.079908 7 1 0 -2.730146 -0.525240 0.172921 8 1 0 -3.565341 1.101513 0.115144 9 6 0 -0.237727 0.432464 -2.066690 10 6 0 -1.467255 -0.179377 -2.104563 11 1 0 0.667648 -0.139799 -2.055328 12 1 0 -0.141832 1.496054 -2.169839 13 6 0 -2.654697 0.517163 -2.078942 14 1 0 -1.505743 -1.252169 -2.038475 15 1 0 -2.675691 1.585221 -2.188634 16 1 0 -3.596764 0.007477 -2.100653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374085 0.000000 3 H 1.071291 2.135510 0.000000 4 H 1.072757 2.138385 1.828383 0.000000 5 C 2.418380 1.377243 3.386574 2.699371 0.000000 6 H 2.109223 1.075433 2.441366 3.071752 2.110589 7 H 2.697738 2.139799 3.762823 2.534947 1.073628 8 H 3.385997 2.137938 4.267070 3.763616 1.071309 9 C 2.142806 2.600761 2.411336 2.443120 3.235524 10 C 2.593314 2.606635 3.299610 2.626071 2.591384 11 H 2.399013 3.296189 2.425483 2.416028 4.008063 12 H 2.460099 2.649741 2.446256 3.116512 3.506244 13 C 3.240141 2.604753 4.019138 3.499441 2.163268 14 H 3.022337 3.249657 3.806552 2.646552 3.006493 15 H 3.503497 2.659478 4.105187 4.040433 2.500959 16 H 4.034439 3.317572 4.922034 4.124488 2.439471 6 7 8 9 10 6 H 0.000000 7 H 3.072522 0.000000 8 H 2.442520 1.829539 0.000000 9 C 3.044675 3.484997 4.034977 0.000000 10 C 3.265259 2.627060 3.312060 1.373872 0.000000 11 H 3.816383 4.081503 4.916300 1.071130 2.135838 12 H 2.688670 4.034045 4.134879 1.072874 2.137305 13 C 3.034132 2.482576 2.446375 2.418485 1.376896 14 H 4.091467 2.630182 3.797346 2.108708 1.075515 15 H 2.681481 3.167641 2.516514 2.699517 2.140371 16 H 3.815629 2.490773 2.471367 3.385985 2.137694 11 12 13 14 15 11 H 0.000000 12 H 1.828766 0.000000 13 C 3.386759 2.698329 0.000000 14 H 2.441573 3.070869 2.110040 0.000000 15 H 3.764490 2.535497 1.073881 3.072801 0.000000 16 H 4.267195 3.762605 1.071327 2.441914 1.829041 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 -1.263183 0.977827 -0.244632 2 6 0 -0.063403 1.253039 0.366019 3 1 0 -2.189670 1.071880 0.284935 4 1 0 -1.321318 0.781082 -1.297590 5 6 0 1.151664 1.106786 -0.265660 6 1 0 -0.066154 1.487040 1.415682 7 1 0 1.209679 0.920521 -1.321415 8 1 0 2.069860 1.321888 0.242620 9 6 0 -1.153563 -1.105162 0.246035 10 6 0 0.067459 -1.244655 -0.368108 11 1 0 -2.066450 -1.282340 -0.285532 12 1 0 -1.228978 -0.934527 1.302565 13 6 0 1.261952 -0.987109 0.266476 14 1 0 0.087268 -1.455998 -1.422467 15 1 0 1.303659 -0.816411 1.325883 16 1 0 2.196551 -1.097488 -0.245464 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4861597 4.1826364 2.5500712 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.2135490636 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) = -231.589251997 A.U. after 12 cycles Convg = 0.5373D-08 -V/T = 2.0010 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 -0.004238951 0.009450993 -0.027249316 2 6 -0.002652913 0.005432257 0.059728158 3 1 0.000984289 0.000164091 0.010169703 4 1 0.000730956 0.001891273 0.009841717 5 6 0.007067195 0.011661738 -0.025913199 6 1 0.000060114 -0.000063891 0.000700940 7 1 -0.000726841 0.002384045 0.007931120 8 1 -0.000764422 0.000104008 0.008401551 9 6 -0.004793958 -0.008526881 0.027317739 10 6 -0.002533847 -0.005999528 -0.061026646 11 1 0.001019753 -0.000455334 -0.010687247 12 1 0.000685640 -0.001984539 -0.008979252 13 6 0.006394019 -0.011396378 0.026130823 14 1 0.000027024 0.000055147 -0.000819221 15 1 -0.000548665 -0.002450423 -0.006987072 16 1 -0.000709391 -0.000266578 -0.008559798 ------------------------------------------------------------------- Cartesian Forces: Max 0.061026646 RMS 0.015444642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011244025 RMS 0.002146844 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 --- -0.02826 0.00330 0.00481 0.00527 0.00815 Eigenvalues --- 0.00842 0.00973 0.01021 0.01171 0.01182 Eigenvalues --- 0.01209 0.01237 0.01262 0.01310 0.01375 Eigenvalues --- 0.01505 0.01716 0.02032 0.02122 0.02943 Eigenvalues --- 0.03284 0.03555 0.03654 0.04759 0.05896 Eigenvalues --- 0.06323 0.06363 0.07476 0.18250 0.22741 Eigenvalues --- 0.23001 0.26277 0.26425 0.27821 0.28496 Eigenvalues --- 0.29393 0.31877 0.32079 0.32364 0.33743 Eigenvalues --- 0.39070 0.39129 Eigenvectors required to have negative eigenvalues: R4 R21 R15 R26 R23 1 0.30138 -0.28636 0.16200 -0.16154 -0.16091 R6 R7 R22 R25 R16 1 0.15782 0.15757 -0.15625 -0.15519 0.15135 RFO step: Lambda0=3.301234553D-05 Lambda=-2.34516861D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.571 Iteration 1 RMS(Cart)= 0.01386553 RMS(Int)= 0.00047132 Iteration 2 RMS(Cart)= 0.00025466 RMS(Int)= 0.00039749 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00039749 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59664 -0.00271 0.00000 0.00028 0.00068 2.59732 R2 2.02445 -0.00069 0.00000 0.00088 0.00101 2.02545 R3 2.02722 0.00010 0.00000 -0.00040 -0.00058 2.02664 R4 4.04932 -0.00053 0.00000 -0.02817 -0.02820 4.02112 R5 4.90065 0.00388 0.00000 0.05247 0.05239 4.95304 R6 4.53348 0.00323 0.00000 0.04001 0.03970 4.57318 R7 4.64891 -0.00149 0.00000 -0.02043 -0.02069 4.62823 R8 2.60261 -0.00448 0.00000 0.00009 0.00064 2.60325 R9 2.03227 -0.00009 0.00000 -0.00009 -0.00009 2.03218 R10 4.91473 0.00395 0.00000 0.05152 0.05142 4.96615 R11 4.92583 0.01124 0.00000 0.14001 0.13995 5.06577 R12 5.00729 0.00347 0.00000 0.05242 0.05282 5.06010 R13 4.92227 0.00309 0.00000 0.04239 0.04223 4.96451 R14 5.02568 0.00256 0.00000 0.04175 0.04217 5.06785 R15 4.55677 0.00298 0.00000 0.03601 0.03572 4.59249 R16 4.61683 -0.00123 0.00000 -0.01546 -0.01575 4.60108 R17 4.96255 0.00374 0.00000 0.05723 0.05769 5.02024 R18 2.02886 0.00022 0.00000 -0.00043 -0.00056 2.02831 R19 2.02448 -0.00078 0.00000 0.00107 0.00116 2.02564 R20 4.89701 0.00346 0.00000 0.04713 0.04698 4.94398 R21 4.08798 -0.00064 0.00000 -0.04858 -0.04865 4.03934 R22 4.72613 -0.00222 0.00000 -0.04181 -0.04208 4.68405 R23 4.60993 0.00256 0.00000 0.01768 0.01737 4.62730 R24 4.96442 0.00299 0.00000 0.04975 0.05024 5.01467 R25 4.69139 -0.00201 0.00000 -0.03758 -0.03787 4.65352 R26 4.62298 0.00259 0.00000 0.01673 0.01642 4.63940 R27 2.59624 -0.00275 0.00000 0.00023 0.00062 2.59686 R28 2.02414 -0.00074 0.00000 0.00087 0.00102 2.02516 R29 2.02744 0.00008 0.00000 -0.00037 -0.00050 2.02693 R30 2.60196 -0.00462 0.00000 0.00009 0.00074 2.60270 R31 2.03243 -0.00011 0.00000 -0.00006 -0.00006 2.03237 R32 2.02934 0.00024 0.00000 -0.00040 -0.00051 2.02883 R33 2.02451 -0.00075 0.00000 0.00105 0.00114 2.02566 A1 2.11514 -0.00037 0.00000 -0.00251 -0.00412 2.11103 A2 2.11795 0.00058 0.00000 -0.00408 -0.00506 2.11289 A3 2.08132 0.00225 0.00000 0.03113 0.03113 2.11245 A4 2.04254 -0.00081 0.00000 -0.00333 -0.00402 2.03852 A5 2.14424 0.00089 0.00000 0.02649 0.02636 2.17060 A6 1.37104 0.00193 0.00000 0.02980 0.02997 1.40101 A7 1.33808 0.00184 0.00000 0.03305 0.03317 1.37125 A8 1.36161 -0.00018 0.00000 0.01008 0.01015 1.37176 A9 2.06632 -0.00031 0.00000 0.00796 0.00786 2.07418 A10 0.88096 -0.00153 0.00000 -0.00990 -0.01010 0.87086 A11 0.87189 -0.00074 0.00000 -0.00501 -0.00526 0.86663 A12 0.77134 -0.00043 0.00000 -0.00207 -0.00229 0.76905 A13 2.14746 -0.00134 0.00000 -0.01048 -0.01220 2.13526 A14 2.06588 0.00039 0.00000 0.00215 0.00223 2.06811 A15 1.82869 -0.00380 0.00000 -0.03723 -0.03731 1.79137 A16 2.04134 -0.00378 0.00000 -0.04302 -0.04318 1.99816 A17 2.06352 0.00047 0.00000 0.00206 0.00215 2.06568 A18 1.82592 -0.00345 0.00000 -0.03976 -0.03984 1.78608 A19 2.05164 -0.00360 0.00000 -0.04740 -0.04750 2.00414 A20 1.81445 0.00110 0.00000 0.01839 0.01835 1.83280 A21 2.07546 0.00007 0.00000 0.00953 0.00948 2.08494 A22 1.40355 0.00139 0.00000 0.02262 0.02262 1.42617 A23 1.79849 0.00128 0.00000 0.02008 0.02004 1.81853 A24 1.38814 0.00146 0.00000 0.02365 0.02366 1.41180 A25 0.96637 -0.00260 0.00000 -0.01291 -0.01306 0.95331 A26 1.07759 -0.00226 0.00000 -0.01531 -0.01547 1.06212 A27 0.83733 -0.00171 0.00000 -0.01788 -0.01787 0.81946 A28 0.83689 -0.00184 0.00000 -0.01706 -0.01709 0.81979 A29 1.07846 -0.00234 0.00000 -0.01523 -0.01536 1.06310 A30 0.99576 -0.00204 0.00000 -0.01565 -0.01583 0.97993 A31 2.11427 0.00083 0.00000 -0.00480 -0.00580 2.10848 A32 2.11440 -0.00059 0.00000 -0.00302 -0.00476 2.10964 A33 2.06014 0.00237 0.00000 0.03668 0.03673 2.09687 A34 2.04325 -0.00088 0.00000 -0.00447 -0.00513 2.03812 A35 2.08183 -0.00061 0.00000 0.00791 0.00784 2.08967 A36 1.39817 -0.00069 0.00000 0.00655 0.00661 1.40479 A37 2.16463 0.00039 0.00000 0.02695 0.02678 2.19141 A38 1.36983 0.00151 0.00000 0.03133 0.03143 1.40127 A39 1.38003 0.00188 0.00000 0.02934 0.02948 1.40952 A40 0.86690 -0.00083 0.00000 -0.00253 -0.00281 0.86408 A41 0.87579 -0.00187 0.00000 -0.00737 -0.00761 0.86818 A42 0.75810 -0.00034 0.00000 0.00152 0.00131 0.75942 A43 0.87725 -0.00151 0.00000 -0.00937 -0.00956 0.86769 A44 0.87353 -0.00074 0.00000 -0.00555 -0.00581 0.86772 A45 2.12954 0.00102 0.00000 0.02853 0.02842 2.15797 A46 0.77223 -0.00046 0.00000 -0.00237 -0.00258 0.76965 A47 2.07231 0.00225 0.00000 0.03177 0.03180 2.10411 A48 1.36039 0.00204 0.00000 0.03155 0.03171 1.39210 A49 1.37996 -0.00028 0.00000 0.00752 0.00757 1.38753 A50 1.32393 0.00193 0.00000 0.03505 0.03520 1.35913 A51 2.08815 -0.00048 0.00000 0.00468 0.00456 2.09271 A52 2.11626 -0.00029 0.00000 -0.00247 -0.00417 2.11208 A53 2.11627 0.00044 0.00000 -0.00385 -0.00473 2.11154 A54 2.04329 -0.00073 0.00000 -0.00342 -0.00408 2.03921 A55 0.97054 -0.00263 0.00000 -0.01365 -0.01378 0.95676 A56 1.08608 -0.00238 0.00000 -0.01670 -0.01684 1.06925 A57 1.83681 -0.00357 0.00000 -0.04192 -0.04197 1.79484 A58 1.79726 0.00115 0.00000 0.02008 0.02003 1.81729 A59 0.84193 -0.00172 0.00000 -0.01875 -0.01872 0.82321 A60 0.84235 -0.00193 0.00000 -0.01828 -0.01828 0.82407 A61 2.05479 0.00015 0.00000 0.01131 0.01126 2.06605 A62 1.08748 -0.00238 0.00000 -0.01674 -0.01685 1.07063 A63 1.00715 -0.00214 0.00000 -0.01752 -0.01768 0.98947 A64 2.06874 -0.00375 0.00000 -0.05044 -0.05052 2.01822 A65 1.38405 0.00144 0.00000 0.02445 0.02447 1.40852 A66 1.83593 -0.00378 0.00000 -0.03818 -0.03824 1.79769 A67 1.78172 0.00132 0.00000 0.02165 0.02160 1.80331 A68 2.05437 -0.00387 0.00000 -0.04473 -0.04486 2.00951 A69 1.36761 0.00155 0.00000 0.02574 0.02574 1.39335 A70 2.14838 -0.00129 0.00000 -0.01040 -0.01221 2.13616 A71 2.06524 0.00033 0.00000 0.00208 0.00218 2.06742 A72 2.06303 0.00046 0.00000 0.00185 0.00197 2.06500 A73 0.86700 -0.00083 0.00000 -0.00262 -0.00290 0.86409 A74 0.87197 -0.00181 0.00000 -0.00669 -0.00694 0.86503 A75 2.15406 0.00042 0.00000 0.02778 0.02763 2.18170 A76 0.76043 -0.00036 0.00000 0.00104 0.00083 0.76126 A77 2.10560 -0.00078 0.00000 0.00514 0.00505 2.11065 A78 1.36116 0.00153 0.00000 0.03170 0.03183 1.39299 A79 2.04716 0.00253 0.00000 0.03864 0.03870 2.08586 A80 1.41696 -0.00084 0.00000 0.00459 0.00464 1.42159 A81 1.37401 0.00186 0.00000 0.02974 0.02988 1.40389 A82 2.11542 0.00094 0.00000 -0.00489 -0.00586 2.10956 A83 2.11449 -0.00059 0.00000 -0.00308 -0.00490 2.10959 A84 2.04195 -0.00101 0.00000 -0.00436 -0.00498 2.03697 D1 3.10677 -0.00083 0.00000 -0.00696 -0.00656 3.10021 D2 0.08804 0.00380 0.00000 0.05348 0.05352 0.14157 D3 2.07880 0.00291 0.00000 0.05339 0.05344 2.13224 D4 1.70189 0.00371 0.00000 0.06011 0.05976 1.76165 D5 -0.17057 -0.00618 0.00000 -0.09576 -0.09523 -0.26580 D6 3.09390 -0.00155 0.00000 -0.03532 -0.03515 3.05875 D7 -1.19853 -0.00244 0.00000 -0.03540 -0.03523 -1.23377 D8 -1.57544 -0.00164 0.00000 -0.02869 -0.02892 -1.60436 D9 1.46274 -0.00461 0.00000 -0.06485 -0.06460 1.39813 D10 -1.55598 0.00002 0.00000 -0.00442 -0.00452 -1.56051 D11 0.43477 -0.00086 0.00000 -0.00450 -0.00461 0.43016 D12 0.05786 -0.00006 0.00000 0.00222 0.00171 0.05957 D13 -2.53387 -0.00057 0.00000 -0.00524 -0.00555 -2.53943 D14 -3.00002 -0.00093 0.00000 -0.00542 -0.00583 -3.00584 D15 -2.03573 -0.00159 0.00000 -0.02380 -0.02413 -2.05986 D16 2.07570 -0.00101 0.00000 -0.01616 -0.01633 2.05937 D17 -3.10906 0.00006 0.00000 0.00281 0.00268 -3.10637 D18 2.70799 -0.00029 0.00000 0.00263 0.00241 2.71040 D19 -2.61091 -0.00095 0.00000 -0.01574 -0.01590 -2.62681 D20 1.50052 -0.00037 0.00000 -0.00811 -0.00809 1.49243 D21 -2.08603 0.00054 0.00000 0.00699 0.00681 -2.07922 D22 -2.55217 0.00018 0.00000 0.00680 0.00654 -2.54563 D23 -1.58788 -0.00048 0.00000 -0.01157 -0.01177 -1.59966 D24 2.52354 0.00010 0.00000 -0.00394 -0.00397 2.51958 D25 0.17515 0.00604 0.00000 0.09454 0.09404 0.26918 D26 -3.13186 0.00126 0.00000 0.00458 0.00419 -3.12767 D27 -1.49017 0.00490 0.00000 0.06469 0.06448 -1.42569 D28 -3.08916 0.00141 0.00000 0.03419 0.03404 -3.05512 D29 -0.11298 -0.00337 0.00000 -0.05577 -0.05580 -0.16878 D30 1.52871 0.00027 0.00000 0.00434 0.00449 1.53320 D31 1.18647 0.00224 0.00000 0.03837 0.03814 1.22461 D32 -2.12054 -0.00254 0.00000 -0.05159 -0.05170 -2.17224 D33 -0.47885 0.00110 0.00000 0.00852 0.00859 -0.47026 D34 1.55620 0.00146 0.00000 0.03158 0.03177 1.58797 D35 -1.75081 -0.00332 0.00000 -0.05838 -0.05807 -1.80888 D36 -0.10912 0.00032 0.00000 0.00173 0.00222 -0.10690 D37 -2.61607 -0.00091 0.00000 -0.01513 -0.01529 -2.63136 D38 -1.59078 -0.00049 0.00000 -0.01139 -0.01158 -1.60236 D39 -2.04266 -0.00150 0.00000 -0.02212 -0.02247 -2.06513 D40 1.49156 -0.00032 0.00000 -0.00729 -0.00729 1.48427 D41 2.51685 0.00010 0.00000 -0.00355 -0.00358 2.51327 D42 2.06497 -0.00091 0.00000 -0.01428 -0.01447 2.05050 D43 -3.10960 0.00007 0.00000 0.00285 0.00272 -3.10688 D44 -2.08432 0.00049 0.00000 0.00659 0.00644 -2.07788 D45 -2.53619 -0.00053 0.00000 -0.00414 -0.00446 -2.54065 D46 2.70893 -0.00031 0.00000 0.00239 0.00218 2.71110 D47 -2.54897 0.00012 0.00000 0.00613 0.00589 -2.54308 D48 -3.00085 -0.00090 0.00000 -0.00460 -0.00500 -3.00585 D49 2.43897 0.00017 0.00000 -0.00029 -0.00029 2.43867 D50 -2.43746 -0.00036 0.00000 0.00076 0.00074 -2.43672 D51 -3.12234 0.00002 0.00000 -0.00118 -0.00120 -3.12354 D52 1.72198 0.00033 0.00000 0.00014 0.00015 1.72213 D53 3.12874 -0.00020 0.00000 0.00119 0.00118 3.12992 D54 2.44385 0.00018 0.00000 -0.00075 -0.00076 2.44310 D55 3.11879 -0.00013 0.00000 0.00242 0.00241 3.12120 D56 -1.75764 -0.00066 0.00000 0.00347 0.00344 -1.75420 D57 -2.44252 -0.00028 0.00000 0.00153 0.00150 -2.44102 D58 -0.96792 0.00054 0.00000 0.01672 0.01640 -0.95152 D59 1.59292 0.00050 0.00000 0.00780 0.00812 1.60104 D60 2.60737 0.00125 0.00000 0.01364 0.01396 2.62133 D61 2.07266 0.00172 0.00000 0.01902 0.01949 2.09215 D62 -2.51844 -0.00020 0.00000 0.00266 0.00271 -2.51573 D63 -1.50399 0.00054 0.00000 0.00850 0.00855 -1.49544 D64 -2.03870 0.00102 0.00000 0.01387 0.01408 -2.02461 D65 2.05255 -0.00034 0.00000 -0.00474 -0.00450 2.04805 D66 3.06700 0.00040 0.00000 0.00111 0.00134 3.06834 D67 2.53229 0.00088 0.00000 0.00648 0.00687 2.53916 D68 2.51778 -0.00007 0.00000 -0.00536 -0.00505 2.51273 D69 -2.75096 0.00068 0.00000 0.00048 0.00080 -2.75016 D70 2.99752 0.00116 0.00000 0.00585 0.00633 3.00384 D71 -1.97408 -0.00108 0.00000 -0.02019 -0.01984 -1.99392 D72 2.53312 0.00092 0.00000 0.00730 0.00767 2.54079 D73 2.99812 0.00118 0.00000 0.00682 0.00727 3.00539 D74 2.06961 0.00179 0.00000 0.02004 0.02050 2.09011 D75 -2.04718 0.00111 0.00000 0.01573 0.01590 -2.03128 D76 2.05770 -0.00037 0.00000 -0.00562 -0.00537 2.05233 D77 2.52270 -0.00011 0.00000 -0.00610 -0.00578 2.51693 D78 1.59419 0.00050 0.00000 0.00712 0.00746 1.60165 D79 -2.52260 -0.00018 0.00000 0.00281 0.00286 -2.51974 D80 3.06714 0.00043 0.00000 0.00115 0.00139 3.06853 D81 -2.75105 0.00069 0.00000 0.00068 0.00099 -2.75006 D82 2.60363 0.00130 0.00000 0.01389 0.01423 2.61785 D83 -1.51316 0.00062 0.00000 0.00958 0.00962 -1.50354 D84 -2.00194 -0.00094 0.00000 -0.01907 -0.01874 -2.02068 D85 -0.95146 0.00041 0.00000 0.01923 0.01884 -0.93261 D86 0.43871 -0.00092 0.00000 -0.00438 -0.00451 0.43420 D87 0.05917 -0.00010 0.00000 0.00303 0.00245 0.06162 D88 1.48078 -0.00478 0.00000 -0.06713 -0.06686 1.41391 D89 -1.53581 -0.00009 0.00000 -0.00576 -0.00587 -1.54168 D90 2.06364 0.00301 0.00000 0.05565 0.05569 2.11934 D91 1.68411 0.00383 0.00000 0.06306 0.06265 1.74676 D92 3.10571 -0.00085 0.00000 -0.00710 -0.00666 3.09905 D93 0.08913 0.00384 0.00000 0.05427 0.05432 0.14345 D94 -1.21188 -0.00228 0.00000 -0.03270 -0.03257 -1.24445 D95 -1.59141 -0.00146 0.00000 -0.02529 -0.02561 -1.61702 D96 -0.16981 -0.00614 0.00000 -0.09545 -0.09492 -0.26473 D97 3.09679 -0.00145 0.00000 -0.03408 -0.03394 3.06286 D98 -0.48255 0.00108 0.00000 0.00833 0.00837 -0.47418 D99 1.19943 0.00222 0.00000 0.03723 0.03698 1.23642 D100 -2.10819 -0.00260 0.00000 -0.05287 -0.05300 -2.16119 D101 -0.11166 0.00025 0.00000 0.00116 0.00167 -0.10999 D102 1.57032 0.00139 0.00000 0.03007 0.03028 1.60060 D103 -1.73730 -0.00343 0.00000 -0.06004 -0.05970 -1.79701 D104 -1.50583 0.00492 0.00000 0.06606 0.06582 -1.44001 D105 0.17615 0.00606 0.00000 0.09497 0.09444 0.27058 D106 -3.13148 0.00125 0.00000 0.00486 0.00445 -3.12702 D107 1.51090 0.00023 0.00000 0.00478 0.00493 1.51583 D108 -3.09030 0.00137 0.00000 0.03369 0.03354 -3.05676 D109 -0.11474 -0.00344 0.00000 -0.05642 -0.05644 -0.17118 Item Value Threshold Converged? Maximum Force 0.011244 0.000450 NO RMS Force 0.002147 0.000300 NO Maximum Displacement 0.093289 0.001800 NO RMS Displacement 0.013917 0.001200 NO Predicted change in Energy=-1.190113D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.238304 0.506496 0.067229 2 6 0 -1.428329 1.188353 0.156709 3 1 0 0.698559 1.026208 0.098767 4 1 0 -0.202983 -0.560535 0.168961 5 6 0 -2.648752 0.555087 0.071462 6 1 0 -1.407367 2.263097 0.126036 7 1 0 -2.723761 -0.510392 0.177179 8 1 0 -3.562752 1.111865 0.131658 9 6 0 -0.241659 0.420890 -2.058929 10 6 0 -1.467254 -0.195520 -2.138828 11 1 0 0.665549 -0.149213 -2.079768 12 1 0 -0.149008 1.482936 -2.177085 13 6 0 -2.651280 0.504213 -2.065456 14 1 0 -1.505173 -1.269125 -2.087841 15 1 0 -2.669598 1.570463 -2.189619 16 1 0 -3.594115 -0.003148 -2.117283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374444 0.000000 3 H 1.071824 2.133847 0.000000 4 H 1.072451 2.135470 1.826323 0.000000 5 C 2.410941 1.377580 3.380413 2.689964 0.000000 6 H 2.110880 1.075386 2.442450 3.070061 2.112183 7 H 2.687684 2.136421 3.752274 2.521290 1.073334 8 H 3.379730 2.135940 4.262299 3.753180 1.071924 9 C 2.127883 2.627972 2.430241 2.434786 3.217246 10 C 2.621036 2.680692 3.345175 2.656597 2.616243 11 H 2.420020 3.342938 2.475625 2.445468 4.013529 12 H 2.449153 2.677692 2.471127 3.111690 3.487920 13 C 3.220372 2.627103 4.022158 3.481445 2.137525 14 H 3.066286 3.329130 3.860860 2.700177 3.049280 15 H 3.483759 2.681792 4.108212 4.023461 2.478691 16 H 4.036495 3.358771 4.939383 4.127635 2.448661 6 7 8 9 10 6 H 0.000000 7 H 3.070464 0.000000 8 H 2.443573 1.826936 0.000000 9 C 3.086531 3.468183 4.038041 0.000000 10 C 3.343351 2.653647 3.354918 1.374201 0.000000 11 H 3.870632 4.087993 4.935509 1.071670 2.134123 12 H 2.737971 4.018117 4.137830 1.072607 2.134585 13 C 3.073049 2.462537 2.455062 2.411070 1.377289 14 H 4.169821 2.681595 3.850834 2.110321 1.075483 15 H 2.726762 3.151924 2.529103 2.689514 2.137032 16 H 3.866551 2.505867 2.510373 3.379671 2.135652 11 12 13 14 15 11 H 0.000000 12 H 1.826713 0.000000 13 C 3.380610 2.689186 0.000000 14 H 2.442601 3.069362 2.111584 0.000000 15 H 3.754005 2.522140 1.073611 3.070749 0.000000 16 H 4.262333 3.752437 1.071933 2.442794 1.826531 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 -1.573425 -0.216750 -0.251068 2 6 0 -0.969206 0.862725 0.347889 3 1 0 -2.320743 -0.786425 0.264485 4 1 0 -1.469894 -0.395263 -1.303477 5 6 0 0.027836 1.585544 -0.269497 6 1 0 -1.162940 1.046368 1.389617 7 1 0 0.202060 1.491808 -1.324441 8 1 0 0.491828 2.415925 0.224668 9 6 0 -0.026735 -1.588583 0.252628 10 6 0 0.966761 -0.855079 -0.350172 11 1 0 -0.511972 -2.391517 -0.265368 12 1 0 -0.203182 -1.516582 1.308170 13 6 0 1.575187 0.213300 0.270560 14 1 0 1.157027 -1.012937 -1.396855 15 1 0 1.476546 0.364714 1.328853 16 1 0 2.338768 0.776975 -0.227691 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5206964 4.1217974 2.5300209 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.8098900030 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) = -231.601113768 A.U. after 14 cycles Convg = 0.6323D-08 -V/T = 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002281987 0.007942498 -0.022443025 2 6 -0.001173734 0.003170938 0.043672976 3 1 0.000940429 -0.000279919 0.008130364 4 1 0.000829125 0.001510710 0.008145200 5 6 0.003629710 0.009186764 -0.022548560 6 1 0.000068404 -0.000035345 0.001098504 7 1 -0.000870730 0.001975442 0.006716722 8 1 -0.000787188 -0.000309101 0.006752305 9 6 -0.002749138 -0.007271529 0.022589317 10 6 -0.001082073 -0.003591790 -0.044726934 11 1 0.000987661 0.000047813 -0.008571521 12 1 0.000789014 -0.001611856 -0.007434384 13 6 0.003088579 -0.008914459 0.022660777 14 1 0.000047224 0.000022854 -0.001261147 15 1 -0.000708655 -0.002037932 -0.005868277 16 1 -0.000726641 0.000194913 -0.006912316 ------------------------------------------------------------------- Cartesian Forces: Max 0.044726934 RMS 0.011849926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008015705 RMS 0.001582785 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 --- -0.02820 0.00330 0.00521 0.00553 0.00812 Eigenvalues --- 0.00837 0.00972 0.01049 0.01172 0.01180 Eigenvalues --- 0.01207 0.01234 0.01259 0.01304 0.01386 Eigenvalues --- 0.01502 0.01706 0.02023 0.02118 0.02884 Eigenvalues --- 0.03262 0.03541 0.03632 0.04758 0.05855 Eigenvalues --- 0.06266 0.06324 0.07383 0.18173 0.22701 Eigenvalues --- 0.22971 0.26255 0.26399 0.27633 0.28451 Eigenvalues --- 0.29319 0.31824 0.32005 0.32291 0.33689 Eigenvalues --- 0.39069 0.39126 Eigenvectors required to have negative eigenvalues: R4 R21 R15 R26 R23 1 -0.30268 0.28955 -0.16351 0.16239 0.16180 R6 R7 R22 R25 R16 1 -0.15943 -0.15751 0.15721 0.15622 -0.15146 RFO step: Lambda0=4.386850739D-07 Lambda=-1.69174025D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.621 Iteration 1 RMS(Cart)= 0.01389190 RMS(Int)= 0.00052652 Iteration 2 RMS(Cart)= 0.00027921 RMS(Int)= 0.00043891 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00043891 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59732 -0.00118 0.00000 0.00487 0.00534 2.60266 R2 2.02545 -0.00032 0.00000 0.00156 0.00179 2.02725 R3 2.02664 0.00011 0.00000 0.00014 0.00003 2.02667 R4 4.02112 -0.00084 0.00000 -0.04284 -0.04295 3.97817 R5 4.95304 0.00292 0.00000 0.04498 0.04477 4.99781 R6 4.57318 0.00230 0.00000 0.03465 0.03427 4.60744 R7 4.62823 -0.00115 0.00000 -0.02569 -0.02589 4.60234 R8 2.60325 -0.00192 0.00000 0.00295 0.00345 2.60670 R9 2.03218 -0.00007 0.00000 0.00002 0.00002 2.03221 R10 4.96615 0.00292 0.00000 0.04304 0.04284 5.00899 R11 5.06577 0.00802 0.00000 0.13094 0.13087 5.19664 R12 5.06010 0.00281 0.00000 0.05432 0.05476 5.11486 R13 4.96451 0.00243 0.00000 0.03860 0.03838 5.00289 R14 5.06785 0.00220 0.00000 0.04465 0.04512 5.11297 R15 4.59249 0.00211 0.00000 0.03016 0.02980 4.62229 R16 4.60108 -0.00092 0.00000 -0.01994 -0.02018 4.58089 R17 5.02024 0.00306 0.00000 0.06083 0.06133 5.08157 R18 2.02831 0.00015 0.00000 -0.00018 -0.00031 2.02800 R19 2.02564 -0.00031 0.00000 0.00169 0.00184 2.02748 R20 4.94398 0.00269 0.00000 0.04349 0.04326 4.98724 R21 4.03934 -0.00115 0.00000 -0.05205 -0.05214 3.98719 R22 4.68405 -0.00184 0.00000 -0.04149 -0.04168 4.64237 R23 4.62730 0.00161 0.00000 0.01645 0.01611 4.64341 R24 5.01467 0.00259 0.00000 0.05447 0.05500 5.06967 R25 4.65352 -0.00165 0.00000 -0.03609 -0.03631 4.61721 R26 4.63940 0.00161 0.00000 0.01479 0.01446 4.65386 R27 2.59686 -0.00120 0.00000 0.00486 0.00533 2.60220 R28 2.02516 -0.00035 0.00000 0.00161 0.00187 2.02703 R29 2.02693 0.00009 0.00000 0.00011 0.00003 2.02697 R30 2.60270 -0.00202 0.00000 0.00299 0.00360 2.60630 R31 2.03237 -0.00008 0.00000 0.00002 0.00002 2.03239 R32 2.02883 0.00015 0.00000 -0.00023 -0.00034 2.02849 R33 2.02566 -0.00029 0.00000 0.00168 0.00183 2.02749 A1 2.11103 -0.00027 0.00000 -0.00457 -0.00652 2.10451 A2 2.11289 0.00003 0.00000 -0.00792 -0.00918 2.10371 A3 2.11245 0.00171 0.00000 0.03256 0.03248 2.14493 A4 2.03852 -0.00056 0.00000 -0.00619 -0.00724 2.03128 A5 2.17060 0.00097 0.00000 0.03224 0.03215 2.20274 A6 1.40101 0.00151 0.00000 0.03371 0.03397 1.43498 A7 1.37125 0.00158 0.00000 0.03687 0.03705 1.40831 A8 1.37176 0.00014 0.00000 0.01442 0.01462 1.38638 A9 2.07418 0.00001 0.00000 0.01317 0.01314 2.08733 A10 0.87086 -0.00090 0.00000 -0.00789 -0.00817 0.86269 A11 0.86663 -0.00047 0.00000 -0.00381 -0.00411 0.86252 A12 0.76905 -0.00027 0.00000 -0.00183 -0.00210 0.76695 A13 2.13526 -0.00090 0.00000 -0.01072 -0.01245 2.12281 A14 2.06811 0.00016 0.00000 0.00061 0.00074 2.06885 A15 1.79137 -0.00250 0.00000 -0.03653 -0.03659 1.75478 A16 1.99816 -0.00264 0.00000 -0.04324 -0.04337 1.95479 A17 2.06568 0.00021 0.00000 0.00107 0.00122 2.06689 A18 1.78608 -0.00238 0.00000 -0.03663 -0.03673 1.74935 A19 2.00414 -0.00263 0.00000 -0.04508 -0.04521 1.95893 A20 1.83280 0.00087 0.00000 0.01985 0.01978 1.85257 A21 2.08494 0.00020 0.00000 0.01139 0.01128 2.09622 A22 1.42617 0.00109 0.00000 0.02379 0.02378 1.44995 A23 1.81853 0.00099 0.00000 0.02174 0.02166 1.84019 A24 1.41180 0.00115 0.00000 0.02533 0.02530 1.43710 A25 0.95331 -0.00144 0.00000 -0.01000 -0.01019 0.94311 A26 1.06212 -0.00133 0.00000 -0.01278 -0.01298 1.04914 A27 0.81946 -0.00115 0.00000 -0.01672 -0.01676 0.80271 A28 0.81979 -0.00120 0.00000 -0.01644 -0.01649 0.80330 A29 1.06310 -0.00137 0.00000 -0.01297 -0.01316 1.04994 A30 0.97993 -0.00124 0.00000 -0.01374 -0.01396 0.96597 A31 2.10848 0.00013 0.00000 -0.00769 -0.00880 2.09968 A32 2.10964 -0.00037 0.00000 -0.00445 -0.00622 2.10343 A33 2.09687 0.00186 0.00000 0.03612 0.03613 2.13300 A34 2.03812 -0.00060 0.00000 -0.00763 -0.00843 2.02969 A35 2.08967 -0.00016 0.00000 0.01034 0.01032 2.09999 A36 1.40479 -0.00019 0.00000 0.00896 0.00909 1.41388 A37 2.19141 0.00069 0.00000 0.02825 0.02810 2.21950 A38 1.40127 0.00135 0.00000 0.03223 0.03236 1.43363 A39 1.40952 0.00142 0.00000 0.02999 0.03015 1.43966 A40 0.86408 -0.00048 0.00000 -0.00270 -0.00302 0.86107 A41 0.86818 -0.00101 0.00000 -0.00645 -0.00671 0.86148 A42 0.75942 -0.00016 0.00000 0.00084 0.00061 0.76002 A43 0.86769 -0.00088 0.00000 -0.00720 -0.00746 0.86023 A44 0.86772 -0.00048 0.00000 -0.00433 -0.00463 0.86309 A45 2.15797 0.00108 0.00000 0.03472 0.03466 2.19262 A46 0.76965 -0.00029 0.00000 -0.00208 -0.00234 0.76731 A47 2.10411 0.00173 0.00000 0.03374 0.03369 2.13781 A48 1.39210 0.00159 0.00000 0.03570 0.03596 1.42806 A49 1.38753 0.00003 0.00000 0.01141 0.01156 1.39909 A50 1.35913 0.00167 0.00000 0.03923 0.03946 1.39860 A51 2.09271 -0.00014 0.00000 0.00943 0.00938 2.10209 A52 2.11208 -0.00024 0.00000 -0.00481 -0.00690 2.10518 A53 2.11154 -0.00002 0.00000 -0.00735 -0.00852 2.10302 A54 2.03921 -0.00053 0.00000 -0.00633 -0.00734 2.03188 A55 0.95676 -0.00146 0.00000 -0.01077 -0.01094 0.94582 A56 1.06925 -0.00140 0.00000 -0.01424 -0.01440 1.05484 A57 1.79484 -0.00247 0.00000 -0.03882 -0.03889 1.75595 A58 1.81729 0.00093 0.00000 0.02210 0.02200 1.83929 A59 0.82321 -0.00117 0.00000 -0.01768 -0.01770 0.80551 A60 0.82407 -0.00125 0.00000 -0.01758 -0.01760 0.80648 A61 2.06605 0.00028 0.00000 0.01388 0.01377 2.07982 A62 1.07063 -0.00141 0.00000 -0.01468 -0.01484 1.05579 A63 0.98947 -0.00132 0.00000 -0.01583 -0.01601 0.97346 A64 2.01822 -0.00275 0.00000 -0.04835 -0.04845 1.96977 A65 1.40852 0.00115 0.00000 0.02625 0.02625 1.43477 A66 1.79769 -0.00250 0.00000 -0.03777 -0.03780 1.75989 A67 1.80331 0.00104 0.00000 0.02387 0.02376 1.82708 A68 2.00951 -0.00270 0.00000 -0.04533 -0.04543 1.96408 A69 1.39335 0.00123 0.00000 0.02802 0.02799 1.42134 A70 2.13616 -0.00087 0.00000 -0.01081 -0.01264 2.12352 A71 2.06742 0.00013 0.00000 0.00057 0.00074 2.06816 A72 2.06500 0.00019 0.00000 0.00093 0.00113 2.06612 A73 0.86409 -0.00047 0.00000 -0.00274 -0.00305 0.86105 A74 0.86503 -0.00095 0.00000 -0.00571 -0.00597 0.85906 A75 2.18170 0.00073 0.00000 0.02959 0.02945 2.21114 A76 0.76126 -0.00017 0.00000 0.00030 0.00007 0.76133 A77 2.11065 -0.00031 0.00000 0.00680 0.00676 2.11742 A78 1.39299 0.00137 0.00000 0.03301 0.03317 1.42616 A79 2.08586 0.00199 0.00000 0.03831 0.03834 2.12420 A80 1.42159 -0.00031 0.00000 0.00640 0.00651 1.42811 A81 1.40389 0.00141 0.00000 0.03072 0.03087 1.43476 A82 2.10956 0.00018 0.00000 -0.00798 -0.00904 2.10051 A83 2.10959 -0.00037 0.00000 -0.00457 -0.00645 2.10314 A84 2.03697 -0.00065 0.00000 -0.00725 -0.00800 2.02897 D1 3.10021 -0.00046 0.00000 -0.00033 -0.00003 3.10018 D2 0.14157 0.00291 0.00000 0.05752 0.05745 0.19902 D3 2.13224 0.00248 0.00000 0.05936 0.05931 2.19155 D4 1.76165 0.00292 0.00000 0.06465 0.06426 1.82591 D5 -0.26580 -0.00482 0.00000 -0.10073 -0.10009 -0.36589 D6 3.05875 -0.00144 0.00000 -0.04288 -0.04261 3.01614 D7 -1.23377 -0.00188 0.00000 -0.04105 -0.04075 -1.27452 D8 -1.60436 -0.00144 0.00000 -0.03576 -0.03580 -1.64016 D9 1.39813 -0.00348 0.00000 -0.06509 -0.06491 1.33322 D10 -1.56051 -0.00011 0.00000 -0.00724 -0.00743 -1.56793 D11 0.43016 -0.00054 0.00000 -0.00540 -0.00557 0.42460 D12 0.05957 -0.00011 0.00000 -0.00011 -0.00062 0.05895 D13 -2.53943 -0.00048 0.00000 -0.00542 -0.00576 -2.54519 D14 -3.00584 -0.00065 0.00000 -0.00509 -0.00550 -3.01134 D15 -2.05986 -0.00137 0.00000 -0.02488 -0.02528 -2.08515 D16 2.05937 -0.00088 0.00000 -0.01801 -0.01819 2.04118 D17 -3.10637 0.00005 0.00000 0.00228 0.00215 -3.10422 D18 2.71040 -0.00012 0.00000 0.00262 0.00242 2.71282 D19 -2.62681 -0.00084 0.00000 -0.01718 -0.01737 -2.64418 D20 1.49243 -0.00035 0.00000 -0.01030 -0.01028 1.48215 D21 -2.07922 0.00033 0.00000 0.00535 0.00514 -2.07409 D22 -2.54563 0.00016 0.00000 0.00568 0.00540 -2.54023 D23 -1.59966 -0.00056 0.00000 -0.01411 -0.01438 -1.61404 D24 2.51958 -0.00007 0.00000 -0.00724 -0.00729 2.51228 D25 0.26918 0.00470 0.00000 0.09747 0.09689 0.36607 D26 -3.12767 0.00070 0.00000 0.00442 0.00409 -3.12358 D27 -1.42569 0.00362 0.00000 0.06624 0.06608 -1.35961 D28 -3.05512 0.00133 0.00000 0.03966 0.03942 -3.01569 D29 -0.16878 -0.00268 0.00000 -0.05339 -0.05338 -0.22216 D30 1.53320 0.00024 0.00000 0.00842 0.00862 1.54181 D31 1.22461 0.00180 0.00000 0.04004 0.03978 1.26439 D32 -2.17224 -0.00220 0.00000 -0.05301 -0.05302 -2.22526 D33 -0.47026 0.00072 0.00000 0.00881 0.00897 -0.46129 D34 1.58797 0.00138 0.00000 0.03542 0.03545 1.62342 D35 -1.80888 -0.00262 0.00000 -0.05764 -0.05735 -1.86623 D36 -0.10690 0.00030 0.00000 0.00418 0.00464 -0.10226 D37 -2.63136 -0.00081 0.00000 -0.01639 -0.01659 -2.64795 D38 -1.60236 -0.00056 0.00000 -0.01377 -0.01403 -1.61639 D39 -2.06513 -0.00131 0.00000 -0.02301 -0.02343 -2.08856 D40 1.48427 -0.00031 0.00000 -0.00914 -0.00914 1.47513 D41 2.51327 -0.00005 0.00000 -0.00652 -0.00658 2.50669 D42 2.05050 -0.00081 0.00000 -0.01576 -0.01598 2.03452 D43 -3.10688 0.00006 0.00000 0.00243 0.00230 -3.10458 D44 -2.07788 0.00031 0.00000 0.00505 0.00486 -2.07302 D45 -2.54065 -0.00044 0.00000 -0.00419 -0.00454 -2.54519 D46 2.71110 -0.00013 0.00000 0.00249 0.00229 2.71339 D47 -2.54308 0.00013 0.00000 0.00511 0.00485 -2.53823 D48 -3.00585 -0.00062 0.00000 -0.00413 -0.00455 -3.01041 D49 2.43867 0.00005 0.00000 -0.00148 -0.00149 2.43719 D50 -2.43672 -0.00013 0.00000 0.00134 0.00133 -2.43539 D51 -3.12354 -0.00003 0.00000 -0.00181 -0.00183 -3.12537 D52 1.72213 0.00011 0.00000 -0.00192 -0.00191 1.72022 D53 3.12992 -0.00007 0.00000 0.00091 0.00091 3.13082 D54 2.44310 0.00004 0.00000 -0.00225 -0.00225 2.44084 D55 3.12120 0.00000 0.00000 0.00245 0.00245 3.12365 D56 -1.75420 -0.00018 0.00000 0.00527 0.00527 -1.74893 D57 -2.44102 -0.00008 0.00000 0.00212 0.00211 -2.43891 D58 -0.95152 0.00052 0.00000 0.01741 0.01708 -0.93444 D59 1.60104 0.00051 0.00000 0.01203 0.01237 1.61341 D60 2.62133 0.00095 0.00000 0.01648 0.01679 2.63813 D61 2.09215 0.00136 0.00000 0.02188 0.02235 2.11451 D62 -2.51573 -0.00001 0.00000 0.00561 0.00569 -2.51004 D63 -1.49544 0.00043 0.00000 0.01007 0.01011 -1.48532 D64 -2.02461 0.00084 0.00000 0.01546 0.01567 -2.00894 D65 2.04805 -0.00020 0.00000 -0.00263 -0.00240 2.04565 D66 3.06834 0.00024 0.00000 0.00182 0.00202 3.07036 D67 2.53916 0.00065 0.00000 0.00722 0.00758 2.54674 D68 2.51273 -0.00007 0.00000 -0.00328 -0.00298 2.50976 D69 -2.75016 0.00037 0.00000 0.00117 0.00145 -2.74871 D70 3.00384 0.00078 0.00000 0.00657 0.00701 3.01085 D71 -1.99392 -0.00082 0.00000 -0.01810 -0.01775 -2.01167 D72 2.54079 0.00067 0.00000 0.00787 0.00821 2.54900 D73 3.00539 0.00080 0.00000 0.00741 0.00781 3.01320 D74 2.09011 0.00141 0.00000 0.02294 0.02340 2.11351 D75 -2.03128 0.00091 0.00000 0.01739 0.01755 -2.01373 D76 2.05233 -0.00024 0.00000 -0.00368 -0.00343 2.04889 D77 2.51693 -0.00011 0.00000 -0.00414 -0.00383 2.51309 D78 1.60165 0.00050 0.00000 0.01139 0.01176 1.61341 D79 -2.51974 0.00000 0.00000 0.00584 0.00591 -2.51384 D80 3.06853 0.00025 0.00000 0.00185 0.00207 3.07060 D81 -2.75006 0.00038 0.00000 0.00139 0.00167 -2.74839 D82 2.61785 0.00099 0.00000 0.01692 0.01726 2.63511 D83 -1.50354 0.00049 0.00000 0.01137 0.01141 -1.49213 D84 -2.02068 -0.00073 0.00000 -0.01585 -0.01551 -2.03619 D85 -0.93261 0.00048 0.00000 0.01750 0.01710 -0.91552 D86 0.43420 -0.00057 0.00000 -0.00536 -0.00556 0.42864 D87 0.06162 -0.00012 0.00000 0.00056 -0.00002 0.06161 D88 1.41391 -0.00361 0.00000 -0.06761 -0.06742 1.34650 D89 -1.54168 -0.00020 0.00000 -0.00913 -0.00933 -1.55101 D90 2.11934 0.00257 0.00000 0.06206 0.06200 2.18133 D91 1.74676 0.00302 0.00000 0.06798 0.06754 1.81430 D92 3.09905 -0.00047 0.00000 -0.00019 0.00014 3.09919 D93 0.14345 0.00295 0.00000 0.05829 0.05823 0.20168 D94 -1.24445 -0.00176 0.00000 -0.03833 -0.03809 -1.28253 D95 -1.61702 -0.00130 0.00000 -0.03241 -0.03255 -1.64957 D96 -0.26473 -0.00479 0.00000 -0.10057 -0.09995 -0.36468 D97 3.06286 -0.00138 0.00000 -0.04209 -0.04186 3.02100 D98 -0.47418 0.00070 0.00000 0.00874 0.00890 -0.46527 D99 1.23642 0.00176 0.00000 0.03824 0.03795 1.27437 D100 -2.16119 -0.00227 0.00000 -0.05475 -0.05476 -2.21596 D101 -0.10999 0.00026 0.00000 0.00389 0.00438 -0.10561 D102 1.60060 0.00132 0.00000 0.03339 0.03343 1.63403 D103 -1.79701 -0.00270 0.00000 -0.05960 -0.05928 -1.85629 D104 -1.44001 0.00366 0.00000 0.06813 0.06795 -1.37206 D105 0.27058 0.00471 0.00000 0.09762 0.09700 0.36758 D106 -3.12702 0.00069 0.00000 0.00464 0.00429 -3.12274 D107 1.51583 0.00024 0.00000 0.00969 0.00989 1.52573 D108 -3.05676 0.00130 0.00000 0.03918 0.03894 -3.01782 D109 -0.17118 -0.00272 0.00000 -0.05380 -0.05378 -0.22496 Item Value Threshold Converged? Maximum Force 0.008016 0.000450 NO RMS Force 0.001583 0.000300 NO Maximum Displacement 0.095871 0.001800 NO RMS Displacement 0.013940 0.001200 NO Predicted change in Energy=-9.043116D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.240346 0.518317 0.055329 2 6 0 -1.428290 1.202504 0.187781 3 1 0 0.697422 1.034995 0.122231 4 1 0 -0.207881 -0.546336 0.180405 5 6 0 -2.646511 0.568653 0.057658 6 1 0 -1.406419 2.277572 0.172556 7 1 0 -2.719937 -0.494539 0.183869 8 1 0 -3.561104 1.122246 0.148001 9 6 0 -0.243916 0.409493 -2.047009 10 6 0 -1.467486 -0.209849 -2.171439 11 1 0 0.664262 -0.158315 -2.105331 12 1 0 -0.153788 1.469367 -2.185082 13 6 0 -2.649308 0.490814 -2.050836 14 1 0 -1.504503 -1.284205 -2.138574 15 1 0 -2.665948 1.554753 -2.192297 16 1 0 -3.592473 -0.013796 -2.134068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377268 0.000000 3 H 1.072773 2.133309 0.000000 4 H 1.072467 2.132580 1.823065 0.000000 5 C 2.406692 1.379407 3.376911 2.684248 0.000000 6 H 2.113871 1.075398 2.443906 3.067738 2.114576 7 H 2.681561 2.132680 3.744545 2.512593 1.073172 8 H 3.376500 2.134695 4.259498 3.745574 1.072897 9 C 2.105155 2.650641 2.446012 2.424105 3.198034 10 C 2.644729 2.749945 3.390780 2.689052 2.639136 11 H 2.438155 3.389538 2.527276 2.477052 4.020973 12 H 2.435453 2.706668 2.497385 3.108299 3.472008 13 C 3.199966 2.647413 4.027276 3.466221 2.109932 14 H 3.108116 3.406092 3.916427 2.757416 3.092038 15 H 3.465481 2.705669 4.115755 4.010783 2.456637 16 H 4.038979 3.399126 4.959238 4.134713 2.457185 6 7 8 9 10 6 H 0.000000 7 H 3.067582 0.000000 8 H 2.445005 1.822867 0.000000 9 C 3.125317 3.453227 4.041018 0.000000 10 C 3.418378 2.682753 3.396692 1.377023 0.000000 11 H 3.925562 4.099548 4.956921 1.072658 2.133396 12 H 2.789397 4.006743 4.144102 1.072624 2.132078 13 C 3.111390 2.443321 2.462715 2.406770 1.379194 14 H 4.247022 2.737626 3.905002 2.113310 1.075496 15 H 2.775141 3.138260 2.542707 2.683089 2.133205 16 H 3.917871 2.522948 2.549396 3.376327 2.134338 11 12 13 14 15 11 H 0.000000 12 H 1.823435 0.000000 13 C 3.376994 2.683880 0.000000 14 H 2.443824 3.067370 2.113993 0.000000 15 H 3.745993 2.513621 1.073431 3.067820 0.000000 16 H 4.259284 3.745254 1.072902 2.444090 1.822686 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 -1.050711 -1.177829 -0.254866 2 6 0 -1.336976 0.036231 0.329068 3 1 0 -1.297014 -2.095010 0.244087 4 1 0 -0.860680 -1.244476 -1.308256 5 6 0 -0.986604 1.227957 -0.270758 6 1 0 -1.636880 0.051648 1.361686 7 1 0 -0.794518 1.267184 -1.325870 8 1 0 -1.203712 2.163312 0.207870 9 6 0 0.990752 -1.229593 0.256437 10 6 0 1.331627 -0.031874 -0.331327 11 1 0 1.181615 -2.158250 -0.245320 12 1 0 0.810410 -1.285913 1.312290 13 6 0 1.051675 1.176356 0.271984 14 1 0 1.614973 -0.031702 -1.368827 15 1 0 0.876980 1.226765 1.329904 16 1 0 1.310248 2.098951 -0.210796 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5500124 4.0726930 2.5102754 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.4044413306 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) = -231.610101348 A.U. after 14 cycles Convg = 0.6929D-08 -V/T = 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001237441 0.006264354 -0.016953005 2 6 -0.000344799 0.001103182 0.028816251 3 1 0.000704564 -0.000634150 0.005841413 4 1 0.000957953 0.001149746 0.006195160 5 6 0.001719134 0.006909382 -0.017351365 6 1 0.000064660 -0.000026206 0.001280614 7 1 -0.001001541 0.001478827 0.005183998 8 1 -0.000614118 -0.000571892 0.004809035 9 6 -0.001562114 -0.005877387 0.017126353 10 6 -0.000281214 -0.001314920 -0.029604748 11 1 0.000760407 0.000494527 -0.006182048 12 1 0.000899202 -0.001246666 -0.005648953 13 6 0.001318339 -0.006755142 0.017393550 14 1 0.000058130 0.000017484 -0.001473813 15 1 -0.000879108 -0.001513849 -0.004474812 16 1 -0.000562054 0.000522710 -0.004957630 ------------------------------------------------------------------- Cartesian Forces: Max 0.029604748 RMS 0.008322949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005130334 RMS 0.001091501 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02808 0.00329 0.00522 0.00593 0.00809 Eigenvalues --- 0.00830 0.00971 0.01072 0.01169 0.01176 Eigenvalues --- 0.01203 0.01234 0.01253 0.01294 0.01412 Eigenvalues --- 0.01497 0.01692 0.02012 0.02112 0.02848 Eigenvalues --- 0.03231 0.03520 0.03601 0.04762 0.05796 Eigenvalues --- 0.06187 0.06265 0.07247 0.18065 0.22644 Eigenvalues --- 0.22932 0.26225 0.26363 0.27373 0.28386 Eigenvalues --- 0.29216 0.31743 0.31892 0.32183 0.33612 Eigenvalues --- 0.39068 0.39121 Eigenvectors required to have negative eigenvalues: R4 R21 R15 R26 R23 1 -0.30425 0.29309 -0.16488 0.16344 0.16288 R6 R22 R7 R25 R16 1 -0.16090 0.15830 -0.15749 0.15744 -0.15159 RFO step: Lambda0=1.034594542D-06 Lambda=-1.06482688D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.710 Iteration 1 RMS(Cart)= 0.01396220 RMS(Int)= 0.00057631 Iteration 2 RMS(Cart)= 0.00030039 RMS(Int)= 0.00047918 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00047918 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60266 -0.00036 0.00000 0.00766 0.00815 2.61081 R2 2.02725 -0.00015 0.00000 0.00210 0.00241 2.02966 R3 2.02667 0.00011 0.00000 0.00076 0.00073 2.02740 R4 3.97817 -0.00093 0.00000 -0.05485 -0.05499 3.92318 R5 4.99781 0.00191 0.00000 0.03670 0.03638 5.03420 R6 4.60744 0.00143 0.00000 0.02830 0.02789 4.63534 R7 4.60234 -0.00082 0.00000 -0.02884 -0.02897 4.57337 R8 2.60670 -0.00055 0.00000 0.00557 0.00608 2.61278 R9 2.03221 -0.00004 0.00000 0.00019 0.00019 2.03240 R10 5.00899 0.00186 0.00000 0.03361 0.03331 5.04230 R11 5.19664 0.00513 0.00000 0.11888 0.11879 5.31543 R12 5.11486 0.00209 0.00000 0.05668 0.05711 5.17198 R13 5.00289 0.00165 0.00000 0.03211 0.03181 5.03470 R14 5.11297 0.00172 0.00000 0.04735 0.04780 5.16077 R15 4.62229 0.00130 0.00000 0.02327 0.02290 4.64519 R16 4.58089 -0.00064 0.00000 -0.02216 -0.02234 4.55855 R17 5.08157 0.00231 0.00000 0.06562 0.06612 5.14769 R18 2.02800 0.00013 0.00000 0.00034 0.00025 2.02825 R19 2.02748 -0.00010 0.00000 0.00206 0.00225 2.02973 R20 4.98724 0.00181 0.00000 0.03739 0.03706 5.02431 R21 3.98719 -0.00123 0.00000 -0.05887 -0.05896 3.92823 R22 4.64237 -0.00136 0.00000 -0.04360 -0.04371 4.59866 R23 4.64341 0.00088 0.00000 0.01215 0.01181 4.65521 R24 5.06967 0.00204 0.00000 0.05988 0.06038 5.13005 R25 4.61721 -0.00119 0.00000 -0.03636 -0.03651 4.58070 R26 4.65386 0.00086 0.00000 0.00954 0.00922 4.66308 R27 2.60220 -0.00038 0.00000 0.00773 0.00824 2.61043 R28 2.02703 -0.00017 0.00000 0.00218 0.00253 2.02956 R29 2.02697 0.00009 0.00000 0.00068 0.00066 2.02763 R30 2.60630 -0.00063 0.00000 0.00567 0.00627 2.61257 R31 2.03239 -0.00006 0.00000 0.00017 0.00017 2.03256 R32 2.02849 0.00013 0.00000 0.00023 0.00014 2.02863 R33 2.02749 -0.00010 0.00000 0.00206 0.00227 2.02976 A1 2.10451 -0.00019 0.00000 -0.00713 -0.00929 2.09522 A2 2.10371 -0.00022 0.00000 -0.01100 -0.01249 2.09123 A3 2.14493 0.00116 0.00000 0.03283 0.03267 2.17760 A4 2.03128 -0.00046 0.00000 -0.01135 -0.01274 2.01854 A5 2.20274 0.00086 0.00000 0.03590 0.03585 2.23860 A6 1.43498 0.00109 0.00000 0.03618 0.03652 1.47150 A7 1.40831 0.00121 0.00000 0.03876 0.03901 1.44732 A8 1.38638 0.00029 0.00000 0.01835 0.01864 1.40502 A9 2.08733 0.00018 0.00000 0.01798 0.01801 2.10534 A10 0.86269 -0.00049 0.00000 -0.00633 -0.00667 0.85602 A11 0.86252 -0.00028 0.00000 -0.00295 -0.00329 0.85923 A12 0.76695 -0.00018 0.00000 -0.00226 -0.00260 0.76435 A13 2.12281 -0.00053 0.00000 -0.01031 -0.01206 2.11076 A14 2.06885 0.00002 0.00000 -0.00075 -0.00052 2.06833 A15 1.75478 -0.00150 0.00000 -0.03450 -0.03456 1.72022 A16 1.95479 -0.00167 0.00000 -0.04146 -0.04157 1.91322 A17 2.06689 0.00005 0.00000 -0.00014 0.00010 2.06699 A18 1.74935 -0.00148 0.00000 -0.03358 -0.03369 1.71566 A19 1.95893 -0.00172 0.00000 -0.04263 -0.04277 1.91616 A20 1.85257 0.00064 0.00000 0.02174 0.02163 1.87420 A21 2.09622 0.00022 0.00000 0.01366 0.01351 2.10973 A22 1.44995 0.00078 0.00000 0.02546 0.02544 1.47539 A23 1.84019 0.00071 0.00000 0.02385 0.02372 1.86391 A24 1.43710 0.00082 0.00000 0.02731 0.02724 1.46434 A25 0.94311 -0.00070 0.00000 -0.00706 -0.00729 0.93582 A26 1.04914 -0.00069 0.00000 -0.00967 -0.00989 1.03925 A27 0.80271 -0.00072 0.00000 -0.01557 -0.01564 0.78707 A28 0.80330 -0.00072 0.00000 -0.01528 -0.01534 0.78796 A29 1.04994 -0.00071 0.00000 -0.01024 -0.01047 1.03947 A30 0.96597 -0.00067 0.00000 -0.01076 -0.01099 0.95498 A31 2.09968 -0.00018 0.00000 -0.00990 -0.01114 2.08854 A32 2.10343 -0.00021 0.00000 -0.00625 -0.00805 2.09538 A33 2.13300 0.00130 0.00000 0.03582 0.03577 2.16877 A34 2.02969 -0.00048 0.00000 -0.01214 -0.01315 2.01653 A35 2.09999 0.00008 0.00000 0.01361 0.01362 2.11362 A36 1.41388 0.00006 0.00000 0.01109 0.01129 1.42517 A37 2.21950 0.00070 0.00000 0.02976 0.02963 2.24913 A38 1.43363 0.00104 0.00000 0.03205 0.03221 1.46583 A39 1.43966 0.00098 0.00000 0.03102 0.03119 1.47085 A40 0.86107 -0.00025 0.00000 -0.00215 -0.00248 0.85859 A41 0.86148 -0.00047 0.00000 -0.00523 -0.00551 0.85597 A42 0.76002 -0.00007 0.00000 0.00026 -0.00001 0.76001 A43 0.86023 -0.00047 0.00000 -0.00547 -0.00579 0.85444 A44 0.86309 -0.00028 0.00000 -0.00336 -0.00369 0.85939 A45 2.19262 0.00094 0.00000 0.03893 0.03892 2.23154 A46 0.76731 -0.00019 0.00000 -0.00248 -0.00280 0.76451 A47 2.13781 0.00120 0.00000 0.03468 0.03457 2.17237 A48 1.42806 0.00115 0.00000 0.03844 0.03878 1.46685 A49 1.39909 0.00019 0.00000 0.01473 0.01497 1.41406 A50 1.39860 0.00128 0.00000 0.04157 0.04189 1.44048 A51 2.10209 0.00007 0.00000 0.01360 0.01359 2.11567 A52 2.10518 -0.00018 0.00000 -0.00756 -0.00991 2.09528 A53 2.10302 -0.00023 0.00000 -0.01041 -0.01180 2.09122 A54 2.03188 -0.00046 0.00000 -0.01143 -0.01278 2.01909 A55 0.94582 -0.00071 0.00000 -0.00794 -0.00814 0.93768 A56 1.05484 -0.00073 0.00000 -0.01140 -0.01159 1.04325 A57 1.75595 -0.00154 0.00000 -0.03591 -0.03597 1.71998 A58 1.83929 0.00070 0.00000 0.02486 0.02472 1.86400 A59 0.80551 -0.00073 0.00000 -0.01660 -0.01665 0.78886 A60 0.80648 -0.00074 0.00000 -0.01644 -0.01647 0.79001 A61 2.07982 0.00029 0.00000 0.01733 0.01717 2.09699 A62 1.05579 -0.00075 0.00000 -0.01216 -0.01236 1.04343 A63 0.97346 -0.00072 0.00000 -0.01318 -0.01337 0.96008 A64 1.96977 -0.00181 0.00000 -0.04622 -0.04633 1.92344 A65 1.43477 0.00085 0.00000 0.02895 0.02894 1.46371 A66 1.75989 -0.00151 0.00000 -0.03611 -0.03612 1.72376 A67 1.82708 0.00076 0.00000 0.02689 0.02673 1.85381 A68 1.96408 -0.00172 0.00000 -0.04419 -0.04427 1.91981 A69 1.42134 0.00089 0.00000 0.03106 0.03098 1.45232 A70 2.12352 -0.00051 0.00000 -0.01052 -0.01239 2.11113 A71 2.06816 0.00001 0.00000 -0.00074 -0.00047 2.06770 A72 2.06612 0.00003 0.00000 -0.00013 0.00017 2.06629 A73 0.86105 -0.00023 0.00000 -0.00220 -0.00252 0.85853 A74 0.85906 -0.00044 0.00000 -0.00440 -0.00467 0.85439 A75 2.21114 0.00075 0.00000 0.03179 0.03167 2.24282 A76 0.76133 -0.00009 0.00000 -0.00033 -0.00060 0.76073 A77 2.11742 -0.00003 0.00000 0.00878 0.00877 2.12618 A78 1.42616 0.00106 0.00000 0.03353 0.03373 1.45989 A79 2.12420 0.00139 0.00000 0.03841 0.03838 2.16259 A80 1.42811 -0.00003 0.00000 0.00743 0.00760 1.43571 A81 1.43476 0.00099 0.00000 0.03220 0.03236 1.46712 A82 2.10051 -0.00018 0.00000 -0.01020 -0.01136 2.08916 A83 2.10314 -0.00021 0.00000 -0.00640 -0.00834 2.09480 A84 2.02897 -0.00048 0.00000 -0.01164 -0.01257 2.01641 D1 3.10018 -0.00019 0.00000 0.00359 0.00373 3.10391 D2 0.19902 0.00203 0.00000 0.05731 0.05713 0.25615 D3 2.19155 0.00188 0.00000 0.06271 0.06253 2.25408 D4 1.82591 0.00209 0.00000 0.06675 0.06631 1.89222 D5 -0.36589 -0.00343 0.00000 -0.10482 -0.10410 -0.47000 D6 3.01614 -0.00121 0.00000 -0.05110 -0.05071 2.96543 D7 -1.27452 -0.00136 0.00000 -0.04570 -0.04530 -1.31982 D8 -1.64016 -0.00115 0.00000 -0.04166 -0.04152 -1.68168 D9 1.33322 -0.00241 0.00000 -0.06543 -0.06533 1.26789 D10 -1.56793 -0.00019 0.00000 -0.01170 -0.01194 -1.57987 D11 0.42460 -0.00033 0.00000 -0.00631 -0.00653 0.41807 D12 0.05895 -0.00013 0.00000 -0.00226 -0.00275 0.05620 D13 -2.54519 -0.00038 0.00000 -0.00548 -0.00583 -2.55102 D14 -3.01134 -0.00044 0.00000 -0.00448 -0.00486 -3.01620 D15 -2.08515 -0.00109 0.00000 -0.02667 -0.02708 -2.11222 D16 2.04118 -0.00071 0.00000 -0.02033 -0.02053 2.02065 D17 -3.10422 0.00004 0.00000 0.00163 0.00151 -3.10271 D18 2.71282 -0.00002 0.00000 0.00263 0.00248 2.71530 D19 -2.64418 -0.00067 0.00000 -0.01956 -0.01973 -2.66391 D20 1.48215 -0.00029 0.00000 -0.01322 -0.01319 1.46896 D21 -2.07409 0.00015 0.00000 0.00296 0.00271 -2.07138 D22 -2.54023 0.00009 0.00000 0.00396 0.00367 -2.53656 D23 -1.61404 -0.00056 0.00000 -0.01823 -0.01854 -1.63258 D24 2.51228 -0.00018 0.00000 -0.01189 -0.01200 2.50029 D25 0.36607 0.00332 0.00000 0.10043 0.09981 0.46588 D26 -3.12358 0.00033 0.00000 0.00357 0.00335 -3.12022 D27 -1.35961 0.00247 0.00000 0.06776 0.06770 -1.29191 D28 -3.01569 0.00111 0.00000 0.04669 0.04637 -2.96932 D29 -0.22216 -0.00189 0.00000 -0.05017 -0.05008 -0.27224 D30 1.54181 0.00026 0.00000 0.01402 0.01426 1.55607 D31 1.26439 0.00132 0.00000 0.04299 0.04268 1.30707 D32 -2.22526 -0.00168 0.00000 -0.05387 -0.05378 -2.27904 D33 -0.46129 0.00046 0.00000 0.01032 0.01056 -0.45073 D34 1.62342 0.00112 0.00000 0.04003 0.03991 1.66333 D35 -1.86623 -0.00187 0.00000 -0.05683 -0.05654 -1.92277 D36 -0.10226 0.00027 0.00000 0.00736 0.00780 -0.09446 D37 -2.64795 -0.00064 0.00000 -0.01851 -0.01868 -2.66663 D38 -1.61639 -0.00054 0.00000 -0.01771 -0.01800 -1.63439 D39 -2.08856 -0.00104 0.00000 -0.02473 -0.02516 -2.11372 D40 1.47513 -0.00026 0.00000 -0.01154 -0.01151 1.46362 D41 2.50669 -0.00016 0.00000 -0.01073 -0.01084 2.49586 D42 2.03452 -0.00066 0.00000 -0.01776 -0.01800 2.01652 D43 -3.10458 0.00005 0.00000 0.00184 0.00173 -3.10285 D44 -2.07302 0.00015 0.00000 0.00264 0.00241 -2.07061 D45 -2.54519 -0.00035 0.00000 -0.00438 -0.00475 -2.54994 D46 2.71339 -0.00002 0.00000 0.00257 0.00241 2.71581 D47 -2.53823 0.00007 0.00000 0.00338 0.00309 -2.53514 D48 -3.01041 -0.00042 0.00000 -0.00365 -0.00407 -3.01447 D49 2.43719 -0.00003 0.00000 -0.00298 -0.00301 2.43418 D50 -2.43539 0.00001 0.00000 0.00282 0.00283 -2.43256 D51 -3.12537 -0.00005 0.00000 -0.00239 -0.00242 -3.12779 D52 1.72022 -0.00004 0.00000 -0.00465 -0.00469 1.71553 D53 3.13082 0.00000 0.00000 0.00115 0.00115 3.13198 D54 2.44084 -0.00005 0.00000 -0.00406 -0.00409 2.43675 D55 3.12365 0.00005 0.00000 0.00318 0.00319 3.12684 D56 -1.74893 0.00009 0.00000 0.00898 0.00903 -1.73990 D57 -2.43891 0.00004 0.00000 0.00377 0.00378 -2.43513 D58 -0.93444 0.00038 0.00000 0.01640 0.01608 -0.91836 D59 1.61341 0.00049 0.00000 0.01682 0.01718 1.63059 D60 2.63813 0.00069 0.00000 0.01955 0.01982 2.65795 D61 2.11451 0.00102 0.00000 0.02344 0.02390 2.13841 D62 -2.51004 0.00012 0.00000 0.00998 0.01010 -2.49994 D63 -1.48532 0.00032 0.00000 0.01270 0.01274 -1.47259 D64 -2.00894 0.00065 0.00000 0.01660 0.01682 -1.99212 D65 2.04565 -0.00007 0.00000 0.00052 0.00076 2.04641 D66 3.07036 0.00013 0.00000 0.00324 0.00340 3.07376 D67 2.54674 0.00046 0.00000 0.00714 0.00748 2.55423 D68 2.50976 -0.00002 0.00000 -0.00047 -0.00016 2.50960 D69 -2.74871 0.00018 0.00000 0.00226 0.00248 -2.74623 D70 3.01085 0.00050 0.00000 0.00616 0.00656 3.01742 D71 -2.01167 -0.00050 0.00000 -0.01408 -0.01374 -2.02541 D72 2.54900 0.00047 0.00000 0.00750 0.00781 2.55681 D73 3.01320 0.00051 0.00000 0.00667 0.00702 3.02021 D74 2.11351 0.00105 0.00000 0.02452 0.02496 2.13847 D75 -2.01373 0.00070 0.00000 0.01861 0.01877 -1.99496 D76 2.04889 -0.00010 0.00000 -0.00064 -0.00038 2.04852 D77 2.51309 -0.00006 0.00000 -0.00148 -0.00118 2.51191 D78 1.61341 0.00048 0.00000 0.01637 0.01676 1.63017 D79 -2.51384 0.00013 0.00000 0.01046 0.01058 -2.50326 D80 3.07060 0.00014 0.00000 0.00328 0.00347 3.07406 D81 -2.74839 0.00019 0.00000 0.00244 0.00267 -2.74572 D82 2.63511 0.00073 0.00000 0.02030 0.02061 2.65572 D83 -1.49213 0.00037 0.00000 0.01439 0.01442 -1.47771 D84 -2.03619 -0.00043 0.00000 -0.01065 -0.01032 -2.04651 D85 -0.91552 0.00036 0.00000 0.01466 0.01426 -0.90126 D86 0.42864 -0.00036 0.00000 -0.00663 -0.00689 0.42175 D87 0.06161 -0.00014 0.00000 -0.00202 -0.00258 0.05902 D88 1.34650 -0.00250 0.00000 -0.06864 -0.06854 1.27796 D89 -1.55101 -0.00027 0.00000 -0.01479 -0.01505 -1.56606 D90 2.18133 0.00196 0.00000 0.06588 0.06568 2.24701 D91 1.81430 0.00218 0.00000 0.07049 0.06999 1.88429 D92 3.09919 -0.00018 0.00000 0.00388 0.00404 3.10322 D93 0.20168 0.00205 0.00000 0.05772 0.05753 0.25921 D94 -1.28253 -0.00128 0.00000 -0.04298 -0.04263 -1.32517 D95 -1.64957 -0.00106 0.00000 -0.03837 -0.03832 -1.68789 D96 -0.36468 -0.00342 0.00000 -0.10498 -0.10428 -0.46896 D97 3.02100 -0.00119 0.00000 -0.05114 -0.05078 2.97022 D98 -0.46527 0.00046 0.00000 0.01062 0.01089 -0.45438 D99 1.27437 0.00127 0.00000 0.04023 0.03991 1.31428 D100 -2.21596 -0.00174 0.00000 -0.05623 -0.05613 -2.27209 D101 -0.10561 0.00026 0.00000 0.00749 0.00797 -0.09764 D102 1.63403 0.00107 0.00000 0.03709 0.03698 1.67102 D103 -1.85629 -0.00193 0.00000 -0.05936 -0.05906 -1.91535 D104 -1.37206 0.00252 0.00000 0.07054 0.07047 -1.30158 D105 0.36758 0.00333 0.00000 0.10015 0.09949 0.46707 D106 -3.12274 0.00032 0.00000 0.00369 0.00345 -3.11929 D107 1.52573 0.00029 0.00000 0.01667 0.01694 1.54266 D108 -3.01782 0.00109 0.00000 0.04628 0.04595 -2.97187 D109 -0.22496 -0.00191 0.00000 -0.05018 -0.05009 -0.27505 Item Value Threshold Converged? Maximum Force 0.005130 0.000450 NO RMS Force 0.001092 0.000300 NO Maximum Displacement 0.099811 0.001800 NO RMS Displacement 0.014005 0.001200 NO Predicted change in Energy=-6.074198D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.240967 0.529863 0.040278 2 6 0 -1.428117 1.214276 0.216401 3 1 0 0.696523 1.043287 0.145572 4 1 0 -0.209150 -0.531430 0.194091 5 6 0 -2.645488 0.582453 0.041891 6 1 0 -1.405102 2.289523 0.219563 7 1 0 -2.720281 -0.477553 0.192809 8 1 0 -3.559663 1.133109 0.163249 9 6 0 -0.244842 0.398168 -2.031596 10 6 0 -1.467538 -0.221685 -2.201931 11 1 0 0.663072 -0.166894 -2.130904 12 1 0 -0.155097 1.454910 -2.194428 13 6 0 -2.648631 0.477035 -2.034163 14 1 0 -1.503340 -1.296622 -2.191392 15 1 0 -2.666479 1.538121 -2.196013 16 1 0 -3.591127 -0.024888 -2.150232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381581 0.000000 3 H 1.074048 2.132686 0.000000 4 H 1.072853 2.129288 1.817232 0.000000 5 C 2.405097 1.382623 3.375227 2.683215 0.000000 6 H 2.117489 1.075498 2.444465 3.064103 2.117596 7 H 2.680513 2.128974 3.740285 2.511709 1.073305 8 H 3.375318 2.133753 4.257171 3.741334 1.074088 9 C 2.076058 2.668269 2.458131 2.412283 3.177486 10 C 2.663982 2.812804 3.434252 2.724042 2.658749 11 H 2.452914 3.433736 2.578371 2.509833 4.028540 12 H 2.420123 2.736892 2.523943 3.107007 3.458952 13 C 3.178513 2.664248 4.032610 3.454445 2.078731 14 H 3.148012 3.479616 3.971897 2.819747 3.134163 15 H 3.449737 2.730962 4.127670 4.004260 2.433507 16 H 4.040997 3.437309 4.979524 4.146107 2.463432 6 7 8 9 10 6 H 0.000000 7 H 3.063841 0.000000 8 H 2.445935 1.816499 0.000000 9 C 3.160877 3.441317 4.042960 0.000000 10 C 3.489083 2.714703 3.436064 1.381383 0.000000 11 H 3.979450 4.116215 4.978417 1.073995 2.132498 12 H 2.843667 4.001684 4.153705 1.072973 2.129208 13 C 3.148136 2.423999 2.467596 2.405085 1.382512 14 H 4.322359 2.799327 3.959342 2.116994 1.075584 15 H 2.826779 3.126068 2.554981 2.681576 2.129416 16 H 3.968769 2.540299 2.587304 3.375008 2.133315 11 12 13 14 15 11 H 0.000000 12 H 1.817604 0.000000 13 C 3.375113 2.683214 0.000000 14 H 2.444031 3.064097 2.117138 0.000000 15 H 3.741286 2.512760 1.073507 3.064095 0.000000 16 H 4.256613 3.741397 1.074102 2.444966 1.816608 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 -1.014036 -1.195938 -0.255957 2 6 0 -1.373496 0.012234 0.309619 3 1 0 -1.287149 -2.116995 0.224296 4 1 0 -0.834081 -1.258191 -1.311776 5 6 0 -0.993646 1.209036 -0.269195 6 1 0 -1.707946 0.021200 1.331753 7 1 0 -0.809642 1.253361 -1.325680 8 1 0 -1.264152 2.140000 0.193189 9 6 0 0.997516 -1.210562 0.257331 10 6 0 1.369793 -0.008053 -0.311526 11 1 0 1.251580 -2.135541 -0.225712 12 1 0 0.825614 -1.270013 1.314774 13 6 0 1.013780 1.194432 0.270388 14 1 0 1.691316 -0.004132 -1.337922 15 1 0 0.841312 1.242659 1.328852 16 1 0 1.293681 2.120758 -0.195736 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5753192 4.0370483 2.4920537 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.0458822052 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) = -231.616106961 A.U. after 12 cycles Convg = 0.5960D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000523394 0.004113056 -0.010539003 2 6 -0.000099477 -0.000320377 0.015218042 3 1 0.000390962 -0.000737260 0.003301250 4 1 0.000952511 0.000739580 0.003916415 5 6 0.000700652 0.004434687 -0.010784216 6 1 0.000046016 -0.000036725 0.001187577 7 1 -0.000970624 0.000938813 0.003337658 8 1 -0.000357843 -0.000557586 0.002660281 9 6 -0.000682174 -0.004024977 0.010677310 10 6 -0.000062139 0.000344089 -0.015697744 11 1 0.000450034 0.000709510 -0.003515834 12 1 0.000884551 -0.000818573 -0.003555434 13 6 0.000446636 -0.004463804 0.010790348 14 1 0.000047326 0.000042710 -0.001385607 15 1 -0.000894777 -0.000948504 -0.002834088 16 1 -0.000328259 0.000585360 -0.002776955 ------------------------------------------------------------------- Cartesian Forces: Max 0.015697744 RMS 0.004803315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002579824 RMS 0.000627858 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02792 0.00329 0.00521 0.00615 0.00804 Eigenvalues --- 0.00820 0.00968 0.01083 0.01165 0.01171 Eigenvalues --- 0.01198 0.01228 0.01245 0.01286 0.01462 Eigenvalues --- 0.01491 0.01674 0.01998 0.02102 0.02826 Eigenvalues --- 0.03193 0.03495 0.03562 0.04766 0.05719 Eigenvalues --- 0.06088 0.06188 0.07070 0.17923 0.22567 Eigenvalues --- 0.22884 0.26186 0.26314 0.27052 0.28304 Eigenvalues --- 0.29084 0.31630 0.31737 0.32037 0.33511 Eigenvalues --- 0.39066 0.39115 Eigenvectors required to have negative eigenvalues: R4 R21 R15 R26 R23 1 -0.30671 0.29614 -0.16613 0.16449 0.16399 R6 R22 R25 R7 R16 1 -0.16221 0.15905 0.15847 -0.15800 -0.15219 RFO step: Lambda0=3.969511105D-07 Lambda=-4.80794442D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.933 Iteration 1 RMS(Cart)= 0.01430076 RMS(Int)= 0.00060072 Iteration 2 RMS(Cart)= 0.00030977 RMS(Int)= 0.00050215 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00050215 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61081 0.00008 0.00000 0.00959 0.01010 2.62091 R2 2.02966 -0.00008 0.00000 0.00240 0.00274 2.03240 R3 2.02740 0.00009 0.00000 0.00159 0.00167 2.02906 R4 3.92318 -0.00077 0.00000 -0.06527 -0.06536 3.85782 R5 5.03420 0.00098 0.00000 0.02705 0.02666 5.06086 R6 4.63534 0.00064 0.00000 0.01854 0.01817 4.65351 R7 4.57337 -0.00049 0.00000 -0.03182 -0.03186 4.54151 R8 2.61278 0.00003 0.00000 0.00792 0.00847 2.62125 R9 2.03240 -0.00003 0.00000 0.00041 0.00041 2.03281 R10 5.04230 0.00093 0.00000 0.02236 0.02201 5.06431 R11 5.31543 0.00258 0.00000 0.10203 0.10191 5.41734 R12 5.17198 0.00131 0.00000 0.05817 0.05854 5.23051 R13 5.03470 0.00085 0.00000 0.02226 0.02185 5.05655 R14 5.16077 0.00110 0.00000 0.05018 0.05051 5.21128 R15 4.64519 0.00056 0.00000 0.01270 0.01239 4.65759 R16 4.55855 -0.00037 0.00000 -0.02340 -0.02352 4.53504 R17 5.14769 0.00148 0.00000 0.07129 0.07168 5.21937 R18 2.02825 0.00011 0.00000 0.00103 0.00102 2.02927 R19 2.02973 -0.00002 0.00000 0.00220 0.00241 2.03215 R20 5.02431 0.00093 0.00000 0.02852 0.02805 5.05236 R21 3.92823 -0.00094 0.00000 -0.06960 -0.06965 3.85858 R22 4.59866 -0.00081 0.00000 -0.04925 -0.04928 4.54939 R23 4.65521 0.00033 0.00000 0.00292 0.00263 4.65784 R24 5.13005 0.00134 0.00000 0.06757 0.06793 5.19798 R25 4.58070 -0.00069 0.00000 -0.03877 -0.03885 4.54185 R26 4.66308 0.00030 0.00000 -0.00132 -0.00154 4.66154 R27 2.61043 0.00007 0.00000 0.00980 0.01035 2.62078 R28 2.02956 -0.00010 0.00000 0.00250 0.00290 2.03245 R29 2.02763 0.00008 0.00000 0.00146 0.00153 2.02915 R30 2.61257 -0.00003 0.00000 0.00806 0.00871 2.62128 R31 2.03256 -0.00006 0.00000 0.00037 0.00037 2.03293 R32 2.02863 0.00010 0.00000 0.00085 0.00082 2.02945 R33 2.02976 -0.00003 0.00000 0.00223 0.00248 2.03224 A1 2.09522 -0.00008 0.00000 -0.00971 -0.01180 2.08342 A2 2.09123 -0.00025 0.00000 -0.01251 -0.01409 2.07713 A3 2.17760 0.00063 0.00000 0.03202 0.03176 2.20936 A4 2.01854 -0.00039 0.00000 -0.01855 -0.02019 1.99836 A5 2.23860 0.00059 0.00000 0.03680 0.03679 2.27539 A6 1.47150 0.00062 0.00000 0.03646 0.03682 1.50831 A7 1.44732 0.00073 0.00000 0.03709 0.03739 1.48470 A8 1.40502 0.00028 0.00000 0.02100 0.02135 1.42637 A9 2.10534 0.00022 0.00000 0.02234 0.02234 2.12768 A10 0.85602 -0.00018 0.00000 -0.00462 -0.00498 0.85104 A11 0.85923 -0.00012 0.00000 -0.00173 -0.00206 0.85717 A12 0.76435 -0.00012 0.00000 -0.00294 -0.00333 0.76102 A13 2.11076 -0.00021 0.00000 -0.00827 -0.01006 2.10070 A14 2.06833 -0.00005 0.00000 -0.00223 -0.00186 2.06647 A15 1.72022 -0.00071 0.00000 -0.03082 -0.03086 1.68936 A16 1.91322 -0.00084 0.00000 -0.03714 -0.03723 1.87599 A17 2.06699 -0.00004 0.00000 -0.00160 -0.00119 2.06579 A18 1.71566 -0.00071 0.00000 -0.02972 -0.02985 1.68581 A19 1.91616 -0.00088 0.00000 -0.03889 -0.03902 1.87714 A20 1.87420 0.00038 0.00000 0.02459 0.02442 1.89862 A21 2.10973 0.00017 0.00000 0.01729 0.01709 2.12682 A22 1.47539 0.00046 0.00000 0.02807 0.02801 1.50339 A23 1.86391 0.00043 0.00000 0.02755 0.02736 1.89128 A24 1.46434 0.00049 0.00000 0.03079 0.03066 1.49500 A25 0.93582 -0.00023 0.00000 -0.00348 -0.00374 0.93208 A26 1.03925 -0.00025 0.00000 -0.00522 -0.00546 1.03379 A27 0.78707 -0.00035 0.00000 -0.01377 -0.01386 0.77321 A28 0.78796 -0.00035 0.00000 -0.01345 -0.01350 0.77446 A29 1.03947 -0.00025 0.00000 -0.00592 -0.00618 1.03328 A30 0.95498 -0.00024 0.00000 -0.00534 -0.00559 0.94939 A31 2.08854 -0.00022 0.00000 -0.01111 -0.01247 2.07607 A32 2.09538 -0.00008 0.00000 -0.00868 -0.01039 2.08499 A33 2.16877 0.00073 0.00000 0.03595 0.03578 2.20455 A34 2.01653 -0.00038 0.00000 -0.01794 -0.01920 1.99734 A35 2.11362 0.00016 0.00000 0.01781 0.01779 2.13141 A36 1.42517 0.00014 0.00000 0.01213 0.01241 1.43758 A37 2.24913 0.00049 0.00000 0.03038 0.03028 2.27941 A38 1.46583 0.00062 0.00000 0.02887 0.02907 1.49490 A39 1.47085 0.00055 0.00000 0.03214 0.03227 1.50312 A40 0.85859 -0.00010 0.00000 -0.00072 -0.00103 0.85756 A41 0.85597 -0.00016 0.00000 -0.00362 -0.00390 0.85207 A42 0.76001 -0.00004 0.00000 0.00003 -0.00030 0.75971 A43 0.85444 -0.00017 0.00000 -0.00358 -0.00390 0.85054 A44 0.85939 -0.00012 0.00000 -0.00195 -0.00228 0.85711 A45 2.23154 0.00065 0.00000 0.04070 0.04075 2.27229 A46 0.76451 -0.00012 0.00000 -0.00315 -0.00353 0.76098 A47 2.17237 0.00067 0.00000 0.03487 0.03467 2.20705 A48 1.46685 0.00066 0.00000 0.03916 0.03950 1.50635 A49 1.41406 0.00021 0.00000 0.01621 0.01650 1.43057 A50 1.44048 0.00079 0.00000 0.04069 0.04106 1.48154 A51 2.11567 0.00014 0.00000 0.01665 0.01661 2.13228 A52 2.09528 -0.00007 0.00000 -0.01016 -0.01253 2.08274 A53 2.09122 -0.00025 0.00000 -0.01219 -0.01367 2.07755 A54 2.01909 -0.00039 0.00000 -0.01858 -0.02015 1.99894 A55 0.93768 -0.00023 0.00000 -0.00457 -0.00479 0.93290 A56 1.04325 -0.00027 0.00000 -0.00759 -0.00779 1.03546 A57 1.71998 -0.00074 0.00000 -0.03240 -0.03246 1.68752 A58 1.86400 0.00043 0.00000 0.02957 0.02934 1.89334 A59 0.78886 -0.00036 0.00000 -0.01492 -0.01498 0.77388 A60 0.79001 -0.00035 0.00000 -0.01481 -0.01483 0.77518 A61 2.09699 0.00023 0.00000 0.02339 0.02318 2.12016 A62 1.04343 -0.00028 0.00000 -0.00824 -0.00847 1.03496 A63 0.96008 -0.00027 0.00000 -0.00841 -0.00862 0.95147 A64 1.92344 -0.00093 0.00000 -0.04320 -0.04329 1.88016 A65 1.46371 0.00051 0.00000 0.03373 0.03367 1.49738 A66 1.72376 -0.00072 0.00000 -0.03298 -0.03297 1.69080 A67 1.85381 0.00046 0.00000 0.03251 0.03226 1.88607 A68 1.91981 -0.00087 0.00000 -0.04102 -0.04105 1.87876 A69 1.45232 0.00054 0.00000 0.03676 0.03661 1.48893 A70 2.11113 -0.00019 0.00000 -0.00858 -0.01054 2.10059 A71 2.06770 -0.00006 0.00000 -0.00206 -0.00159 2.06611 A72 2.06629 -0.00005 0.00000 -0.00134 -0.00083 2.06546 A73 0.85853 -0.00008 0.00000 -0.00083 -0.00114 0.85739 A74 0.85439 -0.00014 0.00000 -0.00259 -0.00284 0.85155 A75 2.24282 0.00054 0.00000 0.03363 0.03357 2.27639 A76 0.76073 -0.00005 0.00000 -0.00060 -0.00094 0.75979 A77 2.12618 0.00008 0.00000 0.01063 0.01056 2.13674 A78 1.45989 0.00064 0.00000 0.03170 0.03196 1.49185 A79 2.16259 0.00079 0.00000 0.03939 0.03925 2.20184 A80 1.43571 0.00008 0.00000 0.00639 0.00662 1.44233 A81 1.46712 0.00056 0.00000 0.03410 0.03421 1.50133 A82 2.08916 -0.00025 0.00000 -0.01124 -0.01246 2.07670 A83 2.09480 -0.00007 0.00000 -0.00881 -0.01077 2.08403 A84 2.01641 -0.00037 0.00000 -0.01747 -0.01859 1.99782 D1 3.10391 -0.00004 0.00000 0.00355 0.00349 3.10740 D2 0.25615 0.00113 0.00000 0.05046 0.05017 0.30632 D3 2.25408 0.00115 0.00000 0.06239 0.06206 2.31615 D4 1.89222 0.00122 0.00000 0.06558 0.06507 1.95729 D5 -0.47000 -0.00200 0.00000 -0.10786 -0.10715 -0.57715 D6 2.96543 -0.00084 0.00000 -0.06095 -0.06047 2.90496 D7 -1.31982 -0.00082 0.00000 -0.04902 -0.04858 -1.36840 D8 -1.68168 -0.00075 0.00000 -0.04583 -0.04557 -1.72725 D9 1.26789 -0.00137 0.00000 -0.06604 -0.06605 1.20184 D10 -1.57987 -0.00020 0.00000 -0.01913 -0.01936 -1.59923 D11 0.41807 -0.00018 0.00000 -0.00720 -0.00747 0.41059 D12 0.05620 -0.00011 0.00000 -0.00402 -0.00447 0.05174 D13 -2.55102 -0.00025 0.00000 -0.00400 -0.00432 -2.55534 D14 -3.01620 -0.00025 0.00000 -0.00181 -0.00213 -3.01833 D15 -2.11222 -0.00072 0.00000 -0.02849 -0.02881 -2.14103 D16 2.02065 -0.00049 0.00000 -0.02328 -0.02349 1.99715 D17 -3.10271 0.00003 0.00000 0.00081 0.00073 -3.10198 D18 2.71530 0.00004 0.00000 0.00301 0.00292 2.71822 D19 -2.66391 -0.00044 0.00000 -0.02368 -0.02375 -2.68766 D20 1.46896 -0.00020 0.00000 -0.01847 -0.01844 1.45052 D21 -2.07138 0.00001 0.00000 -0.00023 -0.00053 -2.07191 D22 -2.53656 0.00001 0.00000 0.00196 0.00166 -2.53490 D23 -1.63258 -0.00046 0.00000 -0.02472 -0.02502 -1.65760 D24 2.50029 -0.00023 0.00000 -0.01951 -0.01970 2.48058 D25 0.46588 0.00195 0.00000 0.10442 0.10384 0.56972 D26 -3.12022 0.00013 0.00000 0.00409 0.00406 -3.11616 D27 -1.29191 0.00141 0.00000 0.07084 0.07093 -1.22098 D28 -2.96932 0.00078 0.00000 0.05744 0.05706 -2.91226 D29 -0.27224 -0.00104 0.00000 -0.04289 -0.04271 -0.31496 D30 1.55607 0.00024 0.00000 0.02386 0.02415 1.58022 D31 1.30707 0.00081 0.00000 0.04812 0.04779 1.35486 D32 -2.27904 -0.00101 0.00000 -0.05221 -0.05198 -2.33102 D33 -0.45073 0.00027 0.00000 0.01454 0.01488 -0.43584 D34 1.66333 0.00074 0.00000 0.04646 0.04620 1.70954 D35 -1.92277 -0.00108 0.00000 -0.05387 -0.05357 -1.97634 D36 -0.09446 0.00021 0.00000 0.01288 0.01329 -0.08116 D37 -2.66663 -0.00041 0.00000 -0.02218 -0.02222 -2.68884 D38 -1.63439 -0.00044 0.00000 -0.02392 -0.02418 -1.65857 D39 -2.11372 -0.00069 0.00000 -0.02672 -0.02707 -2.14079 D40 1.46362 -0.00018 0.00000 -0.01576 -0.01572 1.44790 D41 2.49586 -0.00021 0.00000 -0.01750 -0.01768 2.47818 D42 2.01652 -0.00046 0.00000 -0.02031 -0.02057 1.99595 D43 -3.10285 0.00004 0.00000 0.00103 0.00098 -3.10187 D44 -2.07061 0.00002 0.00000 -0.00071 -0.00099 -2.07159 D45 -2.54994 -0.00024 0.00000 -0.00351 -0.00387 -2.55381 D46 2.71581 0.00004 0.00000 0.00293 0.00284 2.71865 D47 -2.53514 0.00001 0.00000 0.00119 0.00088 -2.53426 D48 -3.01447 -0.00024 0.00000 -0.00161 -0.00201 -3.01648 D49 2.43418 -0.00008 0.00000 -0.00585 -0.00592 2.42826 D50 -2.43256 0.00007 0.00000 0.00557 0.00560 -2.42696 D51 -3.12779 -0.00004 0.00000 -0.00370 -0.00373 -3.13152 D52 1.71553 -0.00015 0.00000 -0.00947 -0.00957 1.70596 D53 3.13198 0.00001 0.00000 0.00195 0.00195 3.13393 D54 2.43675 -0.00010 0.00000 -0.00732 -0.00739 2.42937 D55 3.12684 0.00005 0.00000 0.00483 0.00483 3.13167 D56 -1.73990 0.00020 0.00000 0.01625 0.01636 -1.72354 D57 -2.43513 0.00009 0.00000 0.00698 0.00702 -2.42811 D58 -0.91836 0.00018 0.00000 0.01295 0.01268 -0.90568 D59 1.63059 0.00041 0.00000 0.02340 0.02378 1.65438 D60 2.65795 0.00045 0.00000 0.02422 0.02440 2.68234 D61 2.13841 0.00065 0.00000 0.02233 0.02275 2.16116 D62 -2.49994 0.00019 0.00000 0.01718 0.01739 -2.48256 D63 -1.47259 0.00022 0.00000 0.01799 0.01800 -1.45459 D64 -1.99212 0.00043 0.00000 0.01611 0.01635 -1.97577 D65 2.04641 0.00005 0.00000 0.00613 0.00641 2.05281 D66 3.07376 0.00008 0.00000 0.00694 0.00702 3.08078 D67 2.55423 0.00029 0.00000 0.00506 0.00537 2.55960 D68 2.50960 0.00003 0.00000 0.00419 0.00451 2.51410 D69 -2.74623 0.00007 0.00000 0.00501 0.00512 -2.74111 D70 3.01742 0.00028 0.00000 0.00313 0.00347 3.02089 D71 -2.02541 -0.00017 0.00000 -0.00719 -0.00687 -2.03228 D72 2.55681 0.00028 0.00000 0.00477 0.00504 2.56185 D73 3.02021 0.00027 0.00000 0.00284 0.00310 3.02332 D74 2.13847 0.00067 0.00000 0.02327 0.02365 2.16212 D75 -1.99496 0.00045 0.00000 0.01837 0.01857 -1.97639 D76 2.04852 0.00002 0.00000 0.00481 0.00511 2.05363 D77 2.51191 0.00001 0.00000 0.00288 0.00318 2.51510 D78 1.63017 0.00041 0.00000 0.02331 0.02373 1.65390 D79 -2.50326 0.00019 0.00000 0.01842 0.01864 -2.48462 D80 3.07406 0.00009 0.00000 0.00697 0.00708 3.08115 D81 -2.74572 0.00007 0.00000 0.00503 0.00515 -2.74057 D82 2.65572 0.00048 0.00000 0.02546 0.02569 2.68141 D83 -1.47771 0.00026 0.00000 0.02057 0.02061 -1.45710 D84 -2.04651 -0.00014 0.00000 -0.00192 -0.00165 -2.04816 D85 -0.90126 0.00016 0.00000 0.00948 0.00911 -0.89215 D86 0.42175 -0.00021 0.00000 -0.00840 -0.00874 0.41301 D87 0.05902 -0.00013 0.00000 -0.00468 -0.00522 0.05381 D88 1.27796 -0.00144 0.00000 -0.07089 -0.07091 1.20704 D89 -1.56606 -0.00027 0.00000 -0.02504 -0.02531 -1.59136 D90 2.24701 0.00120 0.00000 0.06633 0.06597 2.31298 D91 1.88429 0.00127 0.00000 0.07005 0.06949 1.95378 D92 3.10322 -0.00003 0.00000 0.00385 0.00379 3.10701 D93 0.25921 0.00114 0.00000 0.04969 0.04940 0.30861 D94 -1.32517 -0.00078 0.00000 -0.04595 -0.04555 -1.37072 D95 -1.68789 -0.00070 0.00000 -0.04223 -0.04203 -1.72992 D96 -0.46896 -0.00201 0.00000 -0.10843 -0.10773 -0.57668 D97 2.97022 -0.00084 0.00000 -0.06259 -0.06212 2.90809 D98 -0.45438 0.00029 0.00000 0.01568 0.01609 -0.43829 D99 1.31428 0.00076 0.00000 0.04387 0.04354 1.35782 D100 -2.27209 -0.00106 0.00000 -0.05576 -0.05552 -2.32761 D101 -0.09764 0.00022 0.00000 0.01376 0.01425 -0.08339 D102 1.67102 0.00070 0.00000 0.04195 0.04171 1.71272 D103 -1.91535 -0.00112 0.00000 -0.05767 -0.05735 -1.97270 D104 -1.30158 0.00147 0.00000 0.07535 0.07548 -1.22611 D105 0.46707 0.00194 0.00000 0.10354 0.10293 0.57000 D106 -3.11929 0.00012 0.00000 0.00391 0.00387 -3.11542 D107 1.54266 0.00030 0.00000 0.02942 0.02976 1.57243 D108 -2.97187 0.00077 0.00000 0.05761 0.05722 -2.91465 D109 -0.27505 -0.00105 0.00000 -0.04201 -0.04184 -0.31689 Item Value Threshold Converged? Maximum Force 0.002580 0.000450 NO RMS Force 0.000628 0.000300 NO Maximum Displacement 0.108253 0.001800 NO RMS Displacement 0.014325 0.001200 NO Predicted change in Energy=-2.969149D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.240007 0.540652 0.022628 2 6 0 -1.427657 1.222647 0.241575 3 1 0 0.695640 1.051106 0.166509 4 1 0 -0.204125 -0.515999 0.209991 5 6 0 -2.646097 0.596729 0.023184 6 1 0 -1.402923 2.297756 0.267852 7 1 0 -2.728212 -0.458540 0.204308 8 1 0 -3.557797 1.146449 0.174906 9 6 0 -0.244217 0.387144 -2.013058 10 6 0 -1.467187 -0.229988 -2.229550 11 1 0 0.661856 -0.174872 -2.154232 12 1 0 -0.150428 1.439572 -2.204385 13 6 0 -2.649660 0.462484 -2.014269 14 1 0 -1.501145 -1.305060 -2.248676 15 1 0 -2.674717 1.519942 -2.200008 16 1 0 -3.589550 -0.038348 -2.163580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386927 0.000000 3 H 1.075500 2.131537 0.000000 4 H 1.073734 2.126245 1.807563 0.000000 5 C 2.406743 1.387106 3.375530 2.690035 0.000000 6 H 2.121302 1.075715 2.443025 3.059033 2.121046 7 H 2.687481 2.125846 3.742088 2.524748 1.073845 8 H 3.376079 2.132545 4.254513 3.743272 1.075365 9 C 2.041470 2.679919 2.464688 2.399838 3.155825 10 C 2.678090 2.866735 3.472769 2.761973 2.673593 11 H 2.462530 3.472609 2.624882 2.540835 4.034732 12 H 2.403262 2.767868 2.547131 3.107468 3.449755 13 C 3.156182 2.675812 4.036496 3.447522 2.041874 14 H 3.186840 3.549092 4.026227 2.889624 3.176329 15 H 3.439031 2.757693 4.144818 4.007116 2.407431 16 H 4.041557 3.471118 4.997907 4.162102 2.464825 6 7 8 9 10 6 H 0.000000 7 H 3.059020 0.000000 8 H 2.444919 1.806950 0.000000 9 C 3.193053 3.435422 4.042715 0.000000 10 C 3.553961 2.750652 3.470827 1.386858 0.000000 11 H 4.030346 4.139534 4.997624 1.075528 2.131088 12 H 2.901238 4.006196 4.166187 1.073782 2.126480 13 C 3.182868 2.403444 2.466781 2.406623 1.387122 14 H 4.395776 2.870439 4.014158 2.121070 1.075778 15 H 2.883191 3.114160 2.561161 2.688031 2.126324 16 H 4.018779 2.554478 2.621692 3.375641 2.132018 11 12 13 14 15 11 H 0.000000 12 H 1.807968 0.000000 13 C 3.375197 2.690168 0.000000 14 H 2.442298 3.059314 2.120907 0.000000 15 H 3.742620 2.525571 1.073938 3.059457 0.000000 16 H 4.253608 3.743457 1.075416 2.444021 1.807350 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.990075 -1.202364 -0.254818 2 6 0 -1.404526 0.004185 0.289275 3 1 0 -1.300440 -2.123184 0.206120 4 1 0 -0.827581 -1.267410 -1.314189 5 6 0 -0.983485 1.204352 -0.264248 6 1 0 -1.775847 0.009486 1.298857 7 1 0 -0.814296 1.257286 -1.323359 8 1 0 -1.294591 2.131265 0.183474 9 6 0 0.986545 -1.205613 0.255635 10 6 0 1.403006 -0.000670 -0.290303 11 1 0 1.291683 -2.127228 -0.207266 12 1 0 0.827807 -1.270312 1.315646 13 6 0 0.988597 1.200991 0.265020 14 1 0 1.767642 0.003261 -1.302392 15 1 0 0.824193 1.255240 1.324912 16 1 0 1.301049 2.126313 -0.185172 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5945611 4.0187387 2.4761518 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 231.7685195029 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) = -231.619006842 A.U. after 12 cycles Convg = 0.5757D-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 -0.000024229 0.001374273 -0.003179321 2 6 -0.000023722 -0.000812863 0.003281044 3 1 0.000084524 -0.000391965 0.000661327 4 1 0.000578309 0.000271944 0.001250408 5 6 0.000111877 0.001425381 -0.003310747 6 1 0.000017796 -0.000064892 0.000694593 7 1 -0.000612209 0.000339482 0.001176876 8 1 -0.000107248 -0.000158382 0.000467036 9 6 -0.000021095 -0.001546238 0.003222982 10 6 -0.000002841 0.001041828 -0.003393864 11 1 0.000130168 0.000474504 -0.000729813 12 1 0.000537476 -0.000319994 -0.001113830 13 6 0.000005951 -0.001648669 0.003320010 14 1 0.000016285 0.000099139 -0.000837011 15 1 -0.000575748 -0.000351806 -0.000993706 16 1 -0.000115295 0.000268258 -0.000515983 ------------------------------------------------------------------- Cartesian Forces: Max 0.003393864 RMS 0.001335810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000572620 RMS 0.000183913 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02772 0.00328 0.00520 0.00626 0.00798 Eigenvalues --- 0.00802 0.00965 0.01075 0.01158 0.01164 Eigenvalues --- 0.01192 0.01214 0.01234 0.01280 0.01481 Eigenvalues --- 0.01548 0.01654 0.01982 0.02090 0.02812 Eigenvalues --- 0.03149 0.03467 0.03517 0.04757 0.05624 Eigenvalues --- 0.05974 0.06095 0.06862 0.17753 0.22468 Eigenvalues --- 0.22826 0.26133 0.26242 0.26695 0.28202 Eigenvalues --- 0.28915 0.31487 0.31550 0.31855 0.33388 Eigenvalues --- 0.39064 0.39109 Eigenvectors required to have negative eigenvalues: R4 R21 R15 R26 R23 1 -0.30941 0.29913 -0.16730 0.16548 0.16504 R6 R22 R25 R7 R16 1 -0.16346 0.15991 0.15973 -0.15881 -0.15315 RFO step: Lambda0=2.680839548D-08 Lambda=-5.75433502D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00714478 RMS(Int)= 0.00010963 Iteration 2 RMS(Cart)= 0.00005702 RMS(Int)= 0.00008581 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008581 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62091 0.00018 0.00000 0.00466 0.00477 2.62568 R2 2.03240 -0.00005 0.00000 0.00076 0.00079 2.03319 R3 2.02906 0.00002 0.00000 0.00120 0.00125 2.03031 R4 3.85782 -0.00031 0.00000 -0.03238 -0.03236 3.82546 R5 5.06086 0.00020 0.00000 0.00393 0.00387 5.06472 R6 4.65351 0.00001 0.00000 -0.00231 -0.00232 4.65118 R7 4.54151 -0.00015 0.00000 -0.01685 -0.01683 4.52467 R8 2.62125 0.00014 0.00000 0.00386 0.00401 2.62526 R9 2.03281 -0.00005 0.00000 0.00032 0.00032 2.03313 R10 5.06431 0.00018 0.00000 0.00085 0.00080 5.06511 R11 5.41734 0.00042 0.00000 0.02816 0.02812 5.44547 R12 5.23051 0.00043 0.00000 0.02145 0.02146 5.25197 R13 5.05655 0.00016 0.00000 0.00347 0.00333 5.05989 R14 5.21128 0.00039 0.00000 0.02650 0.02648 5.23776 R15 4.65759 0.00000 0.00000 -0.00572 -0.00571 4.65188 R16 4.53504 -0.00011 0.00000 -0.01106 -0.01106 4.52398 R17 5.21937 0.00051 0.00000 0.03116 0.03116 5.25053 R18 2.02927 0.00004 0.00000 0.00079 0.00083 2.03011 R19 2.03215 0.00003 0.00000 0.00068 0.00070 2.03285 R20 5.05236 0.00016 0.00000 0.00717 0.00702 5.05938 R21 3.85858 -0.00038 0.00000 -0.03452 -0.03450 3.82408 R22 4.54939 -0.00024 0.00000 -0.02466 -0.02462 4.52476 R23 4.65784 -0.00005 0.00000 -0.00781 -0.00781 4.65003 R24 5.19798 0.00050 0.00000 0.03828 0.03824 5.23622 R25 4.54185 -0.00018 0.00000 -0.01763 -0.01762 4.52423 R26 4.66154 -0.00005 0.00000 -0.01104 -0.01100 4.65054 R27 2.62078 0.00016 0.00000 0.00480 0.00492 2.62570 R28 2.03245 -0.00008 0.00000 0.00078 0.00083 2.03328 R29 2.02915 0.00002 0.00000 0.00112 0.00115 2.03030 R30 2.62128 0.00010 0.00000 0.00390 0.00406 2.62534 R31 2.03293 -0.00008 0.00000 0.00027 0.00027 2.03320 R32 2.02945 0.00002 0.00000 0.00067 0.00068 2.03013 R33 2.03224 0.00000 0.00000 0.00068 0.00072 2.03296 A1 2.08342 0.00006 0.00000 -0.00468 -0.00492 2.07850 A2 2.07713 -0.00011 0.00000 -0.00333 -0.00357 2.07357 A3 2.20936 0.00014 0.00000 0.01217 0.01210 2.22146 A4 1.99836 -0.00020 0.00000 -0.01146 -0.01172 1.98664 A5 2.27539 0.00018 0.00000 0.01278 0.01280 2.28819 A6 1.50831 0.00012 0.00000 0.01258 0.01262 1.52093 A7 1.48470 0.00018 0.00000 0.01007 0.01012 1.49483 A8 1.42637 0.00013 0.00000 0.00823 0.00829 1.43465 A9 2.12768 0.00011 0.00000 0.01106 0.01101 2.13869 A10 0.85104 0.00002 0.00000 -0.00032 -0.00036 0.85068 A11 0.85717 -0.00001 0.00000 0.00099 0.00096 0.85813 A12 0.76102 -0.00005 0.00000 -0.00105 -0.00111 0.75991 A13 2.10070 0.00006 0.00000 0.00068 0.00034 2.10104 A14 2.06647 -0.00007 0.00000 -0.00251 -0.00240 2.06406 A15 1.68936 -0.00009 0.00000 -0.00958 -0.00956 1.67980 A16 1.87599 -0.00014 0.00000 -0.01068 -0.01068 1.86531 A17 2.06579 -0.00006 0.00000 -0.00200 -0.00186 2.06393 A18 1.68581 -0.00009 0.00000 -0.00805 -0.00808 1.67773 A19 1.87714 -0.00015 0.00000 -0.01153 -0.01155 1.86558 A20 1.89862 0.00011 0.00000 0.01205 0.01200 1.91062 A21 2.12682 0.00006 0.00000 0.01045 0.01042 2.13723 A22 1.50339 0.00013 0.00000 0.01314 0.01311 1.51651 A23 1.89128 0.00013 0.00000 0.01573 0.01567 1.90694 A24 1.49500 0.00015 0.00000 0.01714 0.01709 1.51209 A25 0.93208 0.00004 0.00000 0.00143 0.00139 0.93347 A26 1.03379 0.00002 0.00000 0.00186 0.00181 1.03561 A27 0.77321 -0.00006 0.00000 -0.00362 -0.00362 0.76959 A28 0.77446 -0.00007 0.00000 -0.00418 -0.00417 0.77029 A29 1.03328 0.00003 0.00000 0.00210 0.00204 1.03533 A30 0.94939 0.00004 0.00000 0.00392 0.00387 0.95326 A31 2.07607 -0.00008 0.00000 -0.00316 -0.00340 2.07268 A32 2.08499 0.00005 0.00000 -0.00479 -0.00496 2.08003 A33 2.20455 0.00019 0.00000 0.01531 0.01520 2.21975 A34 1.99734 -0.00019 0.00000 -0.01055 -0.01081 1.98653 A35 2.13141 0.00010 0.00000 0.00907 0.00896 2.14037 A36 1.43758 0.00008 0.00000 0.00229 0.00237 1.43995 A37 2.27941 0.00014 0.00000 0.00989 0.00986 2.28928 A38 1.49490 0.00014 0.00000 0.00450 0.00456 1.49946 A39 1.50312 0.00010 0.00000 0.01350 0.01348 1.51660 A40 0.85756 -0.00001 0.00000 0.00094 0.00092 0.85848 A41 0.85207 0.00002 0.00000 -0.00046 -0.00047 0.85160 A42 0.75971 -0.00002 0.00000 0.00024 0.00017 0.75988 A43 0.85054 0.00002 0.00000 0.00020 0.00016 0.85071 A44 0.85711 0.00000 0.00000 0.00098 0.00095 0.85806 A45 2.27229 0.00020 0.00000 0.01532 0.01534 2.28764 A46 0.76098 -0.00005 0.00000 -0.00114 -0.00121 0.75977 A47 2.20705 0.00016 0.00000 0.01416 0.01409 2.22114 A48 1.50635 0.00013 0.00000 0.01421 0.01423 1.52058 A49 1.43057 0.00009 0.00000 0.00468 0.00472 1.43528 A50 1.48154 0.00020 0.00000 0.01257 0.01263 1.49417 A51 2.13228 0.00007 0.00000 0.00698 0.00692 2.13921 A52 2.08274 0.00008 0.00000 -0.00447 -0.00479 2.07795 A53 2.07755 -0.00011 0.00000 -0.00352 -0.00373 2.07383 A54 1.99894 -0.00021 0.00000 -0.01162 -0.01185 1.98709 A55 0.93290 0.00004 0.00000 0.00073 0.00070 0.93360 A56 1.03546 0.00003 0.00000 0.00031 0.00027 1.03574 A57 1.68752 -0.00009 0.00000 -0.00956 -0.00959 1.67792 A58 1.89334 0.00013 0.00000 0.01651 0.01643 1.90978 A59 0.77388 -0.00006 0.00000 -0.00425 -0.00425 0.76963 A60 0.77518 -0.00006 0.00000 -0.00492 -0.00491 0.77027 A61 2.12016 0.00010 0.00000 0.01602 0.01597 2.13613 A62 1.03496 0.00002 0.00000 0.00062 0.00058 1.03554 A63 0.95147 0.00004 0.00000 0.00199 0.00195 0.95341 A64 1.88016 -0.00016 0.00000 -0.01419 -0.01420 1.86596 A65 1.49738 0.00016 0.00000 0.01820 0.01818 1.51556 A66 1.69080 -0.00009 0.00000 -0.01089 -0.01085 1.67994 A67 1.88607 0.00015 0.00000 0.02016 0.02007 1.90613 A68 1.87876 -0.00014 0.00000 -0.01322 -0.01320 1.86556 A69 1.48893 0.00017 0.00000 0.02231 0.02225 1.51118 A70 2.10059 0.00008 0.00000 0.00066 0.00027 2.10086 A71 2.06611 -0.00008 0.00000 -0.00219 -0.00205 2.06406 A72 2.06546 -0.00008 0.00000 -0.00167 -0.00149 2.06397 A73 0.85739 0.00001 0.00000 0.00094 0.00092 0.85831 A74 0.85155 0.00003 0.00000 0.00010 0.00010 0.85165 A75 2.27639 0.00017 0.00000 0.01243 0.01241 2.28880 A76 0.75979 -0.00002 0.00000 0.00002 -0.00006 0.75973 A77 2.13674 0.00007 0.00000 0.00411 0.00399 2.14073 A78 1.49185 0.00015 0.00000 0.00701 0.00708 1.49893 A79 2.20184 0.00021 0.00000 0.01764 0.01753 2.21936 A80 1.44233 0.00005 0.00000 -0.00193 -0.00187 1.44046 A81 1.50133 0.00011 0.00000 0.01503 0.01500 1.51634 A82 2.07670 -0.00013 0.00000 -0.00337 -0.00357 2.07314 A83 2.08403 0.00007 0.00000 -0.00444 -0.00468 2.07935 A84 1.99782 -0.00018 0.00000 -0.01062 -0.01084 1.98697 D1 3.10740 -0.00002 0.00000 -0.00222 -0.00229 3.10511 D2 0.30632 0.00024 0.00000 0.01072 0.01068 0.31700 D3 2.31615 0.00030 0.00000 0.02239 0.02231 2.33846 D4 1.95729 0.00031 0.00000 0.02419 0.02410 1.98139 D5 -0.57715 -0.00056 0.00000 -0.04478 -0.04474 -0.62189 D6 2.90496 -0.00031 0.00000 -0.03184 -0.03177 2.87319 D7 -1.36840 -0.00024 0.00000 -0.02017 -0.02013 -1.38853 D8 -1.72725 -0.00024 0.00000 -0.01837 -0.01835 -1.74560 D9 1.20184 -0.00037 0.00000 -0.02703 -0.02707 1.17478 D10 -1.59923 -0.00012 0.00000 -0.01408 -0.01410 -1.61333 D11 0.41059 -0.00005 0.00000 -0.00242 -0.00246 0.40813 D12 0.05174 -0.00005 0.00000 -0.00062 -0.00067 0.05106 D13 -2.55534 -0.00008 0.00000 0.00215 0.00210 -2.55324 D14 -3.01833 -0.00005 0.00000 0.00476 0.00473 -3.01360 D15 -2.14103 -0.00027 0.00000 -0.01250 -0.01247 -2.15350 D16 1.99715 -0.00018 0.00000 -0.01198 -0.01204 1.98512 D17 -3.10198 0.00001 0.00000 0.00038 0.00037 -3.10161 D18 2.71822 0.00005 0.00000 0.00299 0.00300 2.72122 D19 -2.68766 -0.00017 0.00000 -0.01427 -0.01420 -2.70187 D20 1.45052 -0.00009 0.00000 -0.01375 -0.01377 1.43675 D21 -2.07191 -0.00007 0.00000 -0.00145 -0.00151 -2.07343 D22 -2.53490 -0.00003 0.00000 0.00116 0.00111 -2.53378 D23 -1.65760 -0.00025 0.00000 -0.01609 -0.01608 -1.67368 D24 2.48058 -0.00017 0.00000 -0.01558 -0.01565 2.46494 D25 0.56972 0.00057 0.00000 0.04718 0.04716 0.61688 D26 -3.11616 0.00005 0.00000 0.00691 0.00699 -3.10917 D27 -1.22098 0.00040 0.00000 0.03545 0.03555 -1.18543 D28 -2.91226 0.00032 0.00000 0.03414 0.03409 -2.87817 D29 -0.31496 -0.00021 0.00000 -0.00612 -0.00609 -0.32104 D30 1.58022 0.00015 0.00000 0.02241 0.02248 1.60270 D31 1.35486 0.00027 0.00000 0.02570 0.02568 1.38054 D32 -2.33102 -0.00025 0.00000 -0.01456 -0.01449 -2.34551 D33 -0.43584 0.00010 0.00000 0.01397 0.01407 -0.42177 D34 1.70954 0.00027 0.00000 0.02577 0.02572 1.73526 D35 -1.97634 -0.00026 0.00000 -0.01450 -0.01445 -1.99080 D36 -0.08116 0.00010 0.00000 0.01403 0.01411 -0.06705 D37 -2.68884 -0.00015 0.00000 -0.01318 -0.01311 -2.70195 D38 -1.65857 -0.00023 0.00000 -0.01539 -0.01538 -1.67395 D39 -2.14079 -0.00026 0.00000 -0.01220 -0.01219 -2.15298 D40 1.44790 -0.00007 0.00000 -0.01141 -0.01139 1.43651 D41 2.47818 -0.00015 0.00000 -0.01362 -0.01367 2.46451 D42 1.99595 -0.00019 0.00000 -0.01042 -0.01048 1.98548 D43 -3.10187 0.00002 0.00000 0.00042 0.00043 -3.10144 D44 -2.07159 -0.00006 0.00000 -0.00179 -0.00185 -2.07344 D45 -2.55381 -0.00010 0.00000 0.00141 0.00134 -2.55247 D46 2.71865 0.00005 0.00000 0.00280 0.00281 2.72146 D47 -2.53426 -0.00003 0.00000 0.00059 0.00054 -2.53372 D48 -3.01648 -0.00007 0.00000 0.00379 0.00373 -3.01275 D49 2.42826 -0.00008 0.00000 -0.00622 -0.00624 2.42202 D50 -2.42696 0.00008 0.00000 0.00525 0.00526 -2.42170 D51 -3.13152 -0.00001 0.00000 -0.00493 -0.00495 -3.13647 D52 1.70596 -0.00017 0.00000 -0.00847 -0.00850 1.69746 D53 3.13393 0.00000 0.00000 0.00300 0.00300 3.13693 D54 2.42937 -0.00010 0.00000 -0.00719 -0.00721 2.42215 D55 3.13167 0.00002 0.00000 0.00502 0.00501 3.13668 D56 -1.72354 0.00018 0.00000 0.01649 0.01650 -1.70704 D57 -2.42811 0.00009 0.00000 0.00630 0.00630 -2.42181 D58 -0.90568 -0.00001 0.00000 0.00158 0.00157 -0.90411 D59 1.65438 0.00022 0.00000 0.01659 0.01666 1.67103 D60 2.68234 0.00018 0.00000 0.01609 0.01607 2.69842 D61 2.16116 0.00023 0.00000 0.00348 0.00351 2.16467 D62 -2.48256 0.00015 0.00000 0.01489 0.01498 -2.46758 D63 -1.45459 0.00011 0.00000 0.01439 0.01439 -1.44019 D64 -1.97577 0.00016 0.00000 0.00178 0.00183 -1.97394 D65 2.05281 0.00010 0.00000 0.01032 0.01037 2.06318 D66 3.08078 0.00005 0.00000 0.00982 0.00978 3.09057 D67 2.55960 0.00010 0.00000 -0.00279 -0.00278 2.55682 D68 2.51410 0.00006 0.00000 0.00834 0.00840 2.52250 D69 -2.74111 0.00001 0.00000 0.00785 0.00781 -2.73330 D70 3.02089 0.00006 0.00000 -0.00477 -0.00475 3.01614 D71 -2.03228 0.00007 0.00000 0.00295 0.00298 -2.02930 D72 2.56185 0.00007 0.00000 -0.00404 -0.00403 2.55782 D73 3.02332 0.00003 0.00000 -0.00615 -0.00615 3.01717 D74 2.16212 0.00022 0.00000 0.00326 0.00329 2.16541 D75 -1.97639 0.00015 0.00000 0.00290 0.00297 -1.97342 D76 2.05363 0.00009 0.00000 0.00959 0.00964 2.06327 D77 2.51510 0.00005 0.00000 0.00749 0.00753 2.52263 D78 1.65390 0.00023 0.00000 0.01690 0.01697 1.67086 D79 -2.48462 0.00016 0.00000 0.01654 0.01665 -2.46797 D80 3.08115 0.00005 0.00000 0.00969 0.00966 3.09080 D81 -2.74057 0.00001 0.00000 0.00758 0.00754 -2.73303 D82 2.68141 0.00020 0.00000 0.01699 0.01698 2.69839 D83 -1.45710 0.00013 0.00000 0.01663 0.01666 -1.44044 D84 -2.04816 0.00007 0.00000 0.00981 0.00981 -2.03835 D85 -0.89215 -0.00004 0.00000 -0.00387 -0.00389 -0.89604 D86 0.41301 -0.00009 0.00000 -0.00408 -0.00415 0.40887 D87 0.05381 -0.00008 0.00000 -0.00200 -0.00207 0.05173 D88 1.20704 -0.00042 0.00000 -0.03106 -0.03113 1.17592 D89 -1.59136 -0.00017 0.00000 -0.02033 -0.02035 -1.61172 D90 2.31298 0.00032 0.00000 0.02491 0.02483 2.33782 D91 1.95378 0.00033 0.00000 0.02700 0.02691 1.98068 D92 3.10701 -0.00001 0.00000 -0.00207 -0.00215 3.10487 D93 0.30861 0.00024 0.00000 0.00866 0.00863 0.31723 D94 -1.37072 -0.00024 0.00000 -0.01805 -0.01800 -1.38872 D95 -1.72992 -0.00023 0.00000 -0.01596 -0.01593 -1.74585 D96 -0.57668 -0.00057 0.00000 -0.04502 -0.04498 -0.62166 D97 2.90809 -0.00032 0.00000 -0.03429 -0.03421 2.87388 D98 -0.43829 0.00013 0.00000 0.01561 0.01575 -0.42255 D99 1.35782 0.00025 0.00000 0.02284 0.02282 1.38064 D100 -2.32761 -0.00028 0.00000 -0.01732 -0.01725 -2.34486 D101 -0.08339 0.00013 0.00000 0.01548 0.01559 -0.06780 D102 1.71272 0.00025 0.00000 0.02272 0.02266 1.73538 D103 -1.97270 -0.00028 0.00000 -0.01745 -0.01741 -1.99012 D104 -1.22611 0.00045 0.00000 0.03936 0.03951 -1.18660 D105 0.57000 0.00057 0.00000 0.04659 0.04658 0.61658 D106 -3.11542 0.00004 0.00000 0.00643 0.00651 -3.10891 D107 1.57243 0.00021 0.00000 0.02853 0.02863 1.60106 D108 -2.91465 0.00032 0.00000 0.03577 0.03570 -2.87895 D109 -0.31689 -0.00020 0.00000 -0.00439 -0.00437 -0.32126 Item Value Threshold Converged? Maximum Force 0.000573 0.000450 NO RMS Force 0.000184 0.000300 YES Maximum Displacement 0.055850 0.001800 NO RMS Displacement 0.007134 0.001200 NO Predicted change in Energy=-3.020692D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.238040 0.543308 0.014224 2 6 0 -1.426939 1.222872 0.249359 3 1 0 0.696037 1.053663 0.171204 4 1 0 -0.195782 -0.511108 0.216079 5 6 0 -2.648284 0.604111 0.013985 6 1 0 -1.399949 2.297651 0.289951 7 1 0 -2.741350 -0.447721 0.211669 8 1 0 -3.556348 1.158237 0.173903 9 6 0 -0.242264 0.383877 -2.003832 10 6 0 -1.466360 -0.230108 -2.238816 11 1 0 0.662386 -0.177251 -2.160178 12 1 0 -0.142399 1.434314 -2.206113 13 6 0 -2.652154 0.454632 -2.004098 14 1 0 -1.497999 -1.304842 -2.278231 15 1 0 -2.687981 1.509916 -2.202114 16 1 0 -3.588801 -0.049879 -2.163797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389452 0.000000 3 H 1.075920 2.131142 0.000000 4 H 1.074395 2.126863 1.801628 0.000000 5 C 2.411011 1.389226 3.378061 2.701726 0.000000 6 H 2.122210 1.075884 2.440239 3.056895 2.121927 7 H 2.699571 2.126024 3.751189 2.546361 1.074286 8 H 3.378580 2.131726 4.253672 3.752586 1.075737 9 C 2.024348 2.680343 2.461667 2.393985 3.147859 10 C 2.680136 2.881617 3.483134 2.778459 2.677308 11 H 2.461299 3.483029 2.636593 2.548432 4.037084 12 H 2.394354 2.779225 2.549412 3.107174 3.449279 13 C 3.147925 2.677576 4.037470 3.449000 2.023616 14 H 3.202890 3.575346 4.046736 2.923587 3.197110 15 H 3.442193 2.771704 4.158411 4.017867 2.394400 16 H 4.040203 3.480928 5.002986 4.170026 2.460692 6 7 8 9 10 6 H 0.000000 7 H 3.056559 0.000000 8 H 2.441678 1.801318 0.000000 9 C 3.203780 3.441719 4.040460 0.000000 10 C 3.576120 2.770889 3.480914 1.389462 0.000000 11 H 4.047406 4.157431 5.002917 1.075965 2.130854 12 H 2.925254 4.017744 4.170820 1.074388 2.127027 13 C 3.198031 2.394122 2.460958 2.410928 1.389269 14 H 4.425283 2.912074 4.039370 2.122248 1.075921 15 H 2.913750 3.108301 2.554055 2.699780 2.126356 16 H 4.040154 2.553289 2.631622 3.378319 2.131400 11 12 13 14 15 11 H 0.000000 12 H 1.801925 0.000000 13 C 3.377841 2.701751 0.000000 14 H 2.439808 3.057095 2.122020 0.000000 15 H 3.751433 2.546708 1.074299 3.056912 0.000000 16 H 4.253096 3.752640 1.075798 2.441204 1.801640 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.979837 -1.205645 -0.254738 2 6 0 -1.413500 0.001448 0.279527 3 1 0 -1.303622 -2.125376 0.200083 4 1 0 -0.826045 -1.276722 -1.315691 5 6 0 -0.977562 1.205360 -0.259457 6 1 0 -1.803681 0.003898 1.282163 7 1 0 -0.819442 1.269627 -1.320097 8 1 0 -1.301672 2.128279 0.188185 9 6 0 0.979296 -1.206094 0.254951 10 6 0 1.413329 0.000699 -0.279720 11 1 0 1.302353 -2.125790 -0.200564 12 1 0 0.825914 -1.277196 1.315954 13 6 0 0.978339 1.204830 0.259651 14 1 0 1.802425 0.002898 -1.282819 15 1 0 0.820577 1.269503 1.320334 16 1 0 1.302804 2.127289 -0.188827 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5932379 4.0245204 2.4701933 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 231.6914251945 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) = -231.619311920 A.U. after 11 cycles Convg = 0.7208D-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 -0.000219855 -0.000118779 -0.000127825 2 6 0.000161388 -0.000315114 -0.000202812 3 1 -0.000011433 0.000088156 -0.000135246 4 1 0.000055749 0.000139180 0.000019365 5 6 0.000167865 -0.000259471 -0.000201988 6 1 0.000007087 -0.000064775 0.000110741 7 1 -0.000146719 0.000068998 0.000090349 8 1 -0.000025980 0.000256543 -0.000144195 9 6 -0.000176062 -0.000017708 0.000150100 10 6 0.000170680 0.000465889 0.000212756 11 1 -0.000004424 -0.000009623 0.000125013 12 1 0.000051228 -0.000152632 -0.000023476 13 6 0.000146090 0.000073394 0.000229169 14 1 0.000004496 0.000102237 -0.000140242 15 1 -0.000136853 -0.000091814 -0.000104796 16 1 -0.000043258 -0.000164481 0.000143088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000465889 RMS 0.000155006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000124364 RMS 0.000034798 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02763 0.00319 0.00520 0.00628 0.00749 Eigenvalues --- 0.00796 0.00964 0.01021 0.01157 0.01160 Eigenvalues --- 0.01189 0.01203 0.01229 0.01278 0.01478 Eigenvalues --- 0.01633 0.01647 0.01977 0.02085 0.02821 Eigenvalues --- 0.03132 0.03456 0.03498 0.04736 0.05581 Eigenvalues --- 0.05922 0.06051 0.06770 0.17676 0.22423 Eigenvalues --- 0.22799 0.26102 0.26199 0.26552 0.28156 Eigenvalues --- 0.28834 0.31425 0.31481 0.31776 0.33335 Eigenvalues --- 0.39063 0.39107 Eigenvectors required to have negative eigenvalues: R4 R21 R15 R26 R23 1 0.30964 -0.30109 0.16738 -0.16605 -0.16560 R6 R22 R25 R7 R16 1 0.16372 -0.16106 -0.16101 0.15885 0.15348 RFO step: Lambda0=7.483475854D-08 Lambda=-1.43661926D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00179544 RMS(Int)= 0.00000613 Iteration 2 RMS(Cart)= 0.00000290 RMS(Int)= 0.00000395 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000395 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62568 -0.00011 0.00000 -0.00009 -0.00008 2.62560 R2 2.03319 0.00002 0.00000 0.00000 0.00000 2.03319 R3 2.03031 -0.00009 0.00000 -0.00010 -0.00010 2.03021 R4 3.82546 -0.00002 0.00000 -0.00500 -0.00500 3.82047 R5 5.06472 -0.00009 0.00000 -0.00364 -0.00364 5.06108 R6 4.65118 -0.00004 0.00000 -0.00513 -0.00513 4.64605 R7 4.52467 -0.00003 0.00000 -0.00276 -0.00276 4.52191 R8 2.62526 -0.00002 0.00000 0.00009 0.00010 2.62535 R9 2.03313 -0.00006 0.00000 -0.00006 -0.00006 2.03306 R10 5.06511 -0.00009 0.00000 -0.00371 -0.00371 5.06141 R11 5.44547 -0.00011 0.00000 -0.00283 -0.00283 5.44264 R12 5.25197 -0.00004 0.00000 -0.00109 -0.00109 5.25088 R13 5.05989 -0.00006 0.00000 -0.00100 -0.00101 5.05888 R14 5.23776 0.00002 0.00000 0.00660 0.00660 5.24436 R15 4.65188 -0.00004 0.00000 -0.00560 -0.00560 4.64627 R16 4.52398 -0.00003 0.00000 -0.00225 -0.00225 4.52172 R17 5.25053 -0.00003 0.00000 -0.00016 -0.00016 5.25036 R18 2.03011 -0.00003 0.00000 0.00004 0.00004 2.03015 R19 2.03285 0.00012 0.00000 0.00017 0.00017 2.03302 R20 5.05938 -0.00008 0.00000 -0.00076 -0.00077 5.05861 R21 3.82408 -0.00005 0.00000 -0.00425 -0.00425 3.81983 R22 4.52476 -0.00002 0.00000 -0.00259 -0.00259 4.52218 R23 4.65003 -0.00003 0.00000 -0.00460 -0.00460 4.64544 R24 5.23622 0.00004 0.00000 0.00739 0.00738 5.24360 R25 4.52423 -0.00002 0.00000 -0.00255 -0.00255 4.52168 R26 4.65054 -0.00002 0.00000 -0.00469 -0.00469 4.64585 R27 2.62570 -0.00012 0.00000 -0.00016 -0.00016 2.62554 R28 2.03328 0.00000 0.00000 -0.00007 -0.00007 2.03321 R29 2.03030 -0.00009 0.00000 -0.00014 -0.00014 2.03016 R30 2.62534 -0.00005 0.00000 -0.00003 -0.00002 2.62531 R31 2.03320 -0.00010 0.00000 -0.00012 -0.00012 2.03307 R32 2.03013 -0.00005 0.00000 -0.00001 -0.00001 2.03012 R33 2.03296 0.00008 0.00000 0.00007 0.00007 2.03304 A1 2.07850 -0.00001 0.00000 -0.00098 -0.00098 2.07752 A2 2.07357 0.00002 0.00000 0.00091 0.00091 2.07448 A3 2.22146 0.00001 0.00000 0.00087 0.00087 2.22233 A4 1.98664 -0.00002 0.00000 -0.00047 -0.00047 1.98617 A5 2.28819 -0.00004 0.00000 -0.00035 -0.00035 2.28784 A6 1.52093 -0.00002 0.00000 -0.00036 -0.00036 1.52058 A7 1.49483 -0.00002 0.00000 -0.00152 -0.00152 1.49331 A8 1.43465 0.00001 0.00000 0.00031 0.00030 1.43496 A9 2.13869 0.00000 0.00000 0.00137 0.00137 2.14006 A10 0.85068 -0.00001 0.00000 0.00063 0.00063 0.85131 A11 0.85813 -0.00003 0.00000 0.00075 0.00075 0.85888 A12 0.75991 -0.00002 0.00000 0.00046 0.00046 0.76036 A13 2.10104 0.00000 0.00000 0.00156 0.00156 2.10260 A14 2.06406 0.00000 0.00000 -0.00084 -0.00084 2.06323 A15 1.67980 0.00000 0.00000 -0.00021 -0.00021 1.67959 A16 1.86531 0.00001 0.00000 0.00057 0.00057 1.86588 A17 2.06393 0.00000 0.00000 -0.00082 -0.00082 2.06311 A18 1.67773 -0.00001 0.00000 0.00092 0.00092 1.67865 A19 1.86558 -0.00001 0.00000 0.00047 0.00046 1.86605 A20 1.91062 0.00000 0.00000 0.00012 0.00012 1.91074 A21 2.13723 -0.00001 0.00000 0.00076 0.00076 2.13799 A22 1.51651 0.00001 0.00000 0.00002 0.00002 1.51653 A23 1.90694 0.00000 0.00000 0.00205 0.00205 1.90899 A24 1.51209 0.00001 0.00000 0.00234 0.00234 1.51443 A25 0.93347 -0.00001 0.00000 0.00096 0.00097 0.93444 A26 1.03561 0.00000 0.00000 0.00141 0.00141 1.03701 A27 0.76959 -0.00002 0.00000 0.00041 0.00041 0.77000 A28 0.77029 -0.00001 0.00000 0.00002 0.00002 0.77031 A29 1.03533 -0.00001 0.00000 0.00157 0.00157 1.03690 A30 0.95326 0.00001 0.00000 0.00233 0.00233 0.95559 A31 2.07268 0.00004 0.00000 0.00153 0.00154 2.07421 A32 2.08003 -0.00001 0.00000 -0.00181 -0.00181 2.07821 A33 2.21975 0.00002 0.00000 0.00178 0.00177 2.22152 A34 1.98653 -0.00003 0.00000 -0.00053 -0.00053 1.98600 A35 2.14037 0.00001 0.00000 0.00038 0.00036 2.14072 A36 1.43995 -0.00001 0.00000 -0.00262 -0.00261 1.43734 A37 2.28928 -0.00003 0.00000 -0.00080 -0.00081 2.28847 A38 1.49946 -0.00004 0.00000 -0.00386 -0.00386 1.49560 A39 1.51660 -0.00002 0.00000 0.00198 0.00200 1.51859 A40 0.85848 0.00000 0.00000 0.00053 0.00053 0.85901 A41 0.85160 0.00002 0.00000 0.00015 0.00015 0.85175 A42 0.75988 0.00001 0.00000 0.00042 0.00042 0.76030 A43 0.85071 -0.00001 0.00000 0.00056 0.00056 0.85126 A44 0.85806 -0.00002 0.00000 0.00082 0.00082 0.85888 A45 2.28764 -0.00003 0.00000 0.00001 0.00001 2.28765 A46 0.75977 -0.00001 0.00000 0.00057 0.00057 0.76033 A47 2.22114 0.00001 0.00000 0.00101 0.00101 2.22215 A48 1.52058 -0.00001 0.00000 -0.00012 -0.00012 1.52047 A49 1.43528 0.00000 0.00000 -0.00014 -0.00014 1.43514 A50 1.49417 -0.00001 0.00000 -0.00107 -0.00107 1.49311 A51 2.13921 0.00000 0.00000 0.00102 0.00102 2.14023 A52 2.07795 0.00001 0.00000 -0.00044 -0.00044 2.07751 A53 2.07383 0.00001 0.00000 0.00063 0.00063 2.07446 A54 1.98709 -0.00003 0.00000 -0.00080 -0.00080 1.98630 A55 0.93360 -0.00001 0.00000 0.00089 0.00089 0.93449 A56 1.03574 0.00000 0.00000 0.00141 0.00141 1.03714 A57 1.67792 0.00000 0.00000 0.00085 0.00085 1.67877 A58 1.90978 0.00000 0.00000 0.00077 0.00077 1.91055 A59 0.76963 -0.00002 0.00000 0.00043 0.00043 0.77006 A60 0.77027 0.00001 0.00000 0.00013 0.00013 0.77040 A61 2.13613 0.00000 0.00000 0.00162 0.00162 2.13775 A62 1.03554 -0.00001 0.00000 0.00145 0.00145 1.03699 A63 0.95341 0.00001 0.00000 0.00231 0.00231 0.95573 A64 1.86596 -0.00001 0.00000 0.00027 0.00027 1.86623 A65 1.51556 0.00001 0.00000 0.00073 0.00073 1.51629 A66 1.67994 0.00001 0.00000 -0.00021 -0.00021 1.67973 A67 1.90613 0.00000 0.00000 0.00267 0.00267 1.90880 A68 1.86556 0.00002 0.00000 0.00055 0.00055 1.86611 A69 1.51118 0.00000 0.00000 0.00300 0.00300 1.51418 A70 2.10086 0.00003 0.00000 0.00184 0.00184 2.10269 A71 2.06406 -0.00001 0.00000 -0.00088 -0.00088 2.06318 A72 2.06397 -0.00001 0.00000 -0.00090 -0.00090 2.06307 A73 0.85831 0.00001 0.00000 0.00074 0.00074 0.85905 A74 0.85165 0.00002 0.00000 0.00003 0.00004 0.85168 A75 2.28880 -0.00002 0.00000 -0.00062 -0.00063 2.28817 A76 0.75973 0.00001 0.00000 0.00055 0.00055 0.76028 A77 2.14073 0.00002 0.00000 0.00038 0.00036 2.14110 A78 1.49893 -0.00004 0.00000 -0.00366 -0.00365 1.49528 A79 2.21936 0.00003 0.00000 0.00198 0.00196 2.22133 A80 1.44046 -0.00001 0.00000 -0.00277 -0.00276 1.43769 A81 1.51634 -0.00002 0.00000 0.00205 0.00206 1.51839 A82 2.07314 0.00001 0.00000 0.00098 0.00099 2.07412 A83 2.07935 0.00001 0.00000 -0.00108 -0.00108 2.07827 A84 1.98697 -0.00003 0.00000 -0.00088 -0.00089 1.98609 D1 3.10511 -0.00003 0.00000 -0.00204 -0.00204 3.10306 D2 0.31700 -0.00003 0.00000 -0.00156 -0.00156 0.31544 D3 2.33846 -0.00003 0.00000 0.00045 0.00044 2.33890 D4 1.98139 -0.00002 0.00000 0.00125 0.00125 1.98264 D5 -0.62189 -0.00004 0.00000 -0.00318 -0.00318 -0.62507 D6 2.87319 -0.00004 0.00000 -0.00269 -0.00269 2.87050 D7 -1.38853 -0.00004 0.00000 -0.00069 -0.00069 -1.38922 D8 -1.74560 -0.00003 0.00000 0.00012 0.00012 -1.74548 D9 1.17478 -0.00001 0.00000 -0.00126 -0.00126 1.17352 D10 -1.61333 -0.00001 0.00000 -0.00077 -0.00077 -1.61410 D11 0.40813 -0.00001 0.00000 0.00123 0.00123 0.40936 D12 0.05106 0.00001 0.00000 0.00204 0.00204 0.05310 D13 -2.55324 0.00001 0.00000 0.00254 0.00254 -2.55071 D14 -3.01360 0.00002 0.00000 0.00355 0.00354 -3.01006 D15 -2.15350 0.00000 0.00000 -0.00082 -0.00082 -2.15432 D16 1.98512 0.00001 0.00000 -0.00051 -0.00051 1.98461 D17 -3.10161 -0.00003 0.00000 0.00070 0.00070 -3.10091 D18 2.72122 -0.00001 0.00000 0.00171 0.00171 2.72292 D19 -2.70187 -0.00004 0.00000 -0.00266 -0.00266 -2.70452 D20 1.43675 -0.00002 0.00000 -0.00235 -0.00235 1.43441 D21 -2.07343 -0.00004 0.00000 0.00067 0.00067 -2.07276 D22 -2.53378 -0.00002 0.00000 0.00167 0.00167 -2.53211 D23 -1.67368 -0.00005 0.00000 -0.00269 -0.00269 -1.67637 D24 2.46494 -0.00003 0.00000 -0.00238 -0.00238 2.46256 D25 0.61688 0.00005 0.00000 0.00574 0.00575 0.62263 D26 -3.10917 0.00003 0.00000 0.00408 0.00409 -3.10508 D27 -1.18543 0.00001 0.00000 0.00684 0.00685 -1.17858 D28 -2.87817 0.00005 0.00000 0.00525 0.00526 -2.87292 D29 -0.32104 0.00003 0.00000 0.00360 0.00360 -0.31744 D30 1.60270 0.00001 0.00000 0.00635 0.00636 1.60906 D31 1.38054 0.00006 0.00000 0.00482 0.00483 1.38537 D32 -2.34551 0.00004 0.00000 0.00316 0.00317 -2.34234 D33 -0.42177 0.00002 0.00000 0.00592 0.00593 -0.41584 D34 1.73526 0.00004 0.00000 0.00526 0.00526 1.74052 D35 -1.99080 0.00003 0.00000 0.00360 0.00360 -1.98720 D36 -0.06705 0.00000 0.00000 0.00635 0.00636 -0.06070 D37 -2.70195 -0.00003 0.00000 -0.00256 -0.00256 -2.70451 D38 -1.67395 -0.00003 0.00000 -0.00244 -0.00244 -1.67638 D39 -2.15298 -0.00001 0.00000 -0.00126 -0.00125 -2.15423 D40 1.43651 -0.00002 0.00000 -0.00214 -0.00213 1.43437 D41 2.46451 -0.00002 0.00000 -0.00201 -0.00201 2.46250 D42 1.98548 0.00000 0.00000 -0.00083 -0.00083 1.98465 D43 -3.10144 -0.00002 0.00000 0.00059 0.00059 -3.10085 D44 -2.07344 -0.00003 0.00000 0.00072 0.00072 -2.07272 D45 -2.55247 0.00000 0.00000 0.00190 0.00190 -2.55057 D46 2.72146 -0.00001 0.00000 0.00154 0.00154 2.72300 D47 -2.53372 -0.00002 0.00000 0.00166 0.00166 -2.53206 D48 -3.01275 0.00001 0.00000 0.00284 0.00284 -3.00991 D49 2.42202 -0.00001 0.00000 -0.00173 -0.00174 2.42028 D50 -2.42170 0.00002 0.00000 0.00169 0.00168 -2.42002 D51 -3.13647 -0.00001 0.00000 -0.00263 -0.00264 -3.13911 D52 1.69746 -0.00001 0.00000 -0.00094 -0.00094 1.69652 D53 3.13693 0.00002 0.00000 0.00248 0.00248 3.13941 D54 2.42215 -0.00001 0.00000 -0.00184 -0.00184 2.42032 D55 3.13668 0.00002 0.00000 0.00262 0.00262 3.13930 D56 -1.70704 0.00005 0.00000 0.00604 0.00604 -1.70100 D57 -2.42181 0.00002 0.00000 0.00172 0.00172 -2.42009 D58 -0.90411 -0.00002 0.00000 0.00009 0.00009 -0.90402 D59 1.67103 0.00003 0.00000 0.00402 0.00402 1.67506 D60 2.69842 0.00003 0.00000 0.00441 0.00441 2.70283 D61 2.16467 -0.00003 0.00000 -0.00478 -0.00477 2.15990 D62 -2.46758 0.00003 0.00000 0.00372 0.00372 -2.46386 D63 -1.44019 0.00003 0.00000 0.00411 0.00410 -1.43609 D64 -1.97394 -0.00003 0.00000 -0.00508 -0.00508 -1.97902 D65 2.06318 0.00004 0.00000 0.00476 0.00476 2.06794 D66 3.09057 0.00004 0.00000 0.00515 0.00515 3.09571 D67 2.55682 -0.00003 0.00000 -0.00404 -0.00404 2.55279 D68 2.52250 0.00002 0.00000 0.00432 0.00432 2.52682 D69 -2.73330 0.00002 0.00000 0.00471 0.00470 -2.72860 D70 3.01614 -0.00004 0.00000 -0.00448 -0.00448 3.01166 D71 -2.02930 0.00003 0.00000 0.00102 0.00102 -2.02827 D72 2.55782 -0.00005 0.00000 -0.00495 -0.00495 2.55287 D73 3.01717 -0.00006 0.00000 -0.00541 -0.00541 3.01177 D74 2.16541 -0.00004 0.00000 -0.00548 -0.00548 2.15993 D75 -1.97342 -0.00005 0.00000 -0.00562 -0.00561 -1.97904 D76 2.06327 0.00004 0.00000 0.00472 0.00472 2.06799 D77 2.52263 0.00002 0.00000 0.00426 0.00426 2.52689 D78 1.67086 0.00004 0.00000 0.00419 0.00419 1.67506 D79 -2.46797 0.00004 0.00000 0.00405 0.00406 -2.46391 D80 3.09080 0.00004 0.00000 0.00498 0.00498 3.09578 D81 -2.73303 0.00002 0.00000 0.00452 0.00452 -2.72851 D82 2.69839 0.00004 0.00000 0.00445 0.00445 2.70284 D83 -1.44044 0.00004 0.00000 0.00431 0.00431 -1.43613 D84 -2.03835 0.00004 0.00000 0.00566 0.00566 -2.03269 D85 -0.89604 -0.00005 0.00000 -0.00442 -0.00442 -0.90045 D86 0.40887 -0.00003 0.00000 0.00059 0.00058 0.40945 D87 0.05173 -0.00002 0.00000 0.00143 0.00143 0.05316 D88 1.17592 -0.00003 0.00000 -0.00214 -0.00214 1.17378 D89 -1.61172 -0.00003 0.00000 -0.00214 -0.00214 -1.61385 D90 2.33782 -0.00003 0.00000 0.00085 0.00084 2.33866 D91 1.98068 -0.00002 0.00000 0.00169 0.00169 1.98237 D92 3.10487 -0.00003 0.00000 -0.00188 -0.00188 3.10299 D93 0.31723 -0.00003 0.00000 -0.00188 -0.00188 0.31535 D94 -1.38872 -0.00005 0.00000 -0.00053 -0.00053 -1.38925 D95 -1.74585 -0.00003 0.00000 0.00032 0.00032 -1.74553 D96 -0.62166 -0.00004 0.00000 -0.00325 -0.00325 -0.62492 D97 2.87388 -0.00005 0.00000 -0.00325 -0.00325 2.87064 D98 -0.42255 0.00004 0.00000 0.00662 0.00662 -0.41592 D99 1.38064 0.00006 0.00000 0.00494 0.00495 1.38558 D100 -2.34486 0.00004 0.00000 0.00286 0.00286 -2.34200 D101 -0.06780 0.00003 0.00000 0.00705 0.00706 -0.06074 D102 1.73538 0.00004 0.00000 0.00538 0.00538 1.74076 D103 -1.99012 0.00003 0.00000 0.00329 0.00329 -1.98682 D104 -1.18660 0.00003 0.00000 0.00775 0.00776 -1.17884 D105 0.61658 0.00005 0.00000 0.00608 0.00608 0.62267 D106 -3.10891 0.00003 0.00000 0.00399 0.00399 -3.10492 D107 1.60106 0.00004 0.00000 0.00775 0.00776 1.60881 D108 -2.87895 0.00005 0.00000 0.00608 0.00608 -2.87287 D109 -0.32126 0.00003 0.00000 0.00399 0.00399 -0.31727 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.010590 0.001800 NO RMS Displacement 0.001795 0.001200 NO Predicted change in Energy=-7.161124D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.237637 0.541873 0.013074 2 6 0 -1.426318 1.221319 0.249384 3 1 0 0.696036 1.052992 0.169962 4 1 0 -0.194014 -0.512411 0.215044 5 6 0 -2.648894 0.605315 0.012868 6 1 0 -1.398137 2.295963 0.291815 7 1 0 -2.746954 -0.445670 0.212757 8 1 0 -3.554833 1.163543 0.171170 9 6 0 -0.241708 0.385092 -2.002539 10 6 0 -1.465628 -0.228531 -2.238884 11 1 0 0.662713 -0.176276 -2.159084 12 1 0 -0.140658 1.435379 -2.204622 13 6 0 -2.652859 0.453204 -2.002762 14 1 0 -1.496063 -1.303129 -2.281062 15 1 0 -2.693403 1.507899 -2.202976 16 1 0 -3.587870 -0.054887 -2.160953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389407 0.000000 3 H 1.075919 2.130499 0.000000 4 H 1.074341 2.127339 1.801307 0.000000 5 C 2.412092 1.389278 3.378409 2.704925 0.000000 6 H 2.121624 1.075850 2.438316 3.056594 2.121437 7 H 2.704032 2.127034 3.755263 2.553813 1.074309 8 H 3.378647 2.130735 4.252306 3.755775 1.075827 9 C 2.021705 2.678382 2.458702 2.392793 3.147206 10 C 2.678208 2.880119 3.481039 2.778373 2.676902 11 H 2.458584 3.481097 2.633755 2.546262 4.036706 12 H 2.392892 2.778648 2.546552 3.106689 3.449277 13 C 3.147182 2.677044 4.036778 3.449202 2.021366 14 H 3.201675 3.575032 4.045259 2.924228 3.198952 15 H 3.445993 2.775194 4.162460 4.021867 2.393032 16 H 4.038140 3.480048 5.001241 4.168087 2.458260 6 7 8 9 10 6 H 0.000000 7 H 3.056486 0.000000 8 H 2.438907 1.801100 0.000000 9 C 3.202001 3.445861 4.038290 0.000000 10 C 3.575201 2.774796 3.480087 1.389379 0.000000 11 H 4.045488 4.162215 5.001289 1.075926 2.130478 12 H 2.924731 4.021796 4.168317 1.074315 2.127279 13 C 3.199246 2.392771 2.458479 2.412113 1.389256 14 H 4.425240 2.918750 4.041837 2.121573 1.075857 15 H 2.919373 3.107260 2.548963 2.704011 2.126948 16 H 4.041967 2.548402 2.631436 3.378680 2.130759 11 12 13 14 15 11 H 0.000000 12 H 1.801364 0.000000 13 C 3.378417 2.704916 0.000000 14 H 2.438235 3.056533 2.121399 0.000000 15 H 3.755247 2.553775 1.074295 3.056403 0.000000 16 H 4.252316 3.755805 1.075837 2.438892 1.801148 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977804 -1.206347 -0.255677 2 6 0 -1.413001 0.000346 0.278127 3 1 0 -1.301394 -2.125788 0.199867 4 1 0 -0.824156 -1.278703 -1.316510 5 6 0 -0.977340 1.205743 -0.257886 6 1 0 -1.804881 0.001430 1.280066 7 1 0 -0.821569 1.275109 -1.318577 8 1 0 -1.301635 2.126515 0.194237 9 6 0 0.978154 -1.206137 0.255709 10 6 0 1.412888 0.000668 -0.278145 11 1 0 1.301831 -2.125477 -0.199995 12 1 0 0.824659 -1.278509 1.316536 13 6 0 0.977107 1.205975 0.257920 14 1 0 1.804533 0.001839 -1.280183 15 1 0 0.821638 1.275263 1.318645 16 1 0 1.300948 2.126836 -0.194372 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911189 4.0304128 2.4707537 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 231.7281566354 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) = -231.619321100 A.U. after 8 cycles Convg = 0.9537D-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 -0.000130872 -0.000118207 -0.000009044 2 6 0.000087361 -0.000123316 -0.000102521 3 1 0.000021872 0.000071896 -0.000042743 4 1 -0.000020690 0.000068944 -0.000025316 5 6 0.000082262 -0.000208907 -0.000035916 6 1 0.000006467 -0.000011872 0.000010545 7 1 -0.000003166 0.000047572 0.000012209 8 1 -0.000041999 0.000161461 -0.000058035 9 6 -0.000122822 0.000115296 0.000034650 10 6 0.000083831 0.000073923 0.000072353 11 1 0.000013096 -0.000061585 0.000034177 12 1 -0.000012962 -0.000049020 0.000024520 13 6 0.000087256 0.000205565 0.000049884 14 1 0.000007449 0.000012496 -0.000009491 15 1 -0.000018099 -0.000032357 0.000002832 16 1 -0.000038986 -0.000151887 0.000041895 ------------------------------------------------------------------- Cartesian Forces: Max 0.000208907 RMS 0.000078984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000089727 RMS 0.000017580 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02761 0.00265 0.00516 0.00626 0.00694 Eigenvalues --- 0.00796 0.00963 0.00972 0.01159 0.01163 Eigenvalues --- 0.01189 0.01206 0.01229 0.01279 0.01478 Eigenvalues --- 0.01622 0.01647 0.01975 0.02085 0.02803 Eigenvalues --- 0.03130 0.03456 0.03498 0.04742 0.05576 Eigenvalues --- 0.05918 0.06048 0.06765 0.17661 0.22420 Eigenvalues --- 0.22796 0.26099 0.26194 0.26542 0.28153 Eigenvalues --- 0.28738 0.31420 0.31480 0.31773 0.33325 Eigenvalues --- 0.39062 0.39106 Eigenvectors required to have negative eigenvalues: R4 R21 R26 R23 R15 1 0.30813 -0.30272 -0.16727 -0.16679 0.16584 R6 R22 R25 R7 R16 1 0.16238 -0.16236 -0.16227 0.15804 0.15291 RFO step: Lambda0=1.672898540D-08 Lambda=-2.69296891D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00105587 RMS(Int)= 0.00000201 Iteration 2 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000123 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62560 -0.00007 0.00000 -0.00030 -0.00030 2.62529 R2 2.03319 0.00004 0.00000 0.00014 0.00014 2.03333 R3 2.03021 -0.00005 0.00000 -0.00020 -0.00020 2.03001 R4 3.82047 0.00000 0.00000 -0.00250 -0.00250 3.81797 R5 5.06108 -0.00004 0.00000 -0.00222 -0.00222 5.05886 R6 4.64605 0.00000 0.00000 -0.00260 -0.00260 4.64345 R7 4.52191 -0.00001 0.00000 -0.00175 -0.00175 4.52016 R8 2.62535 -0.00002 0.00000 -0.00007 -0.00006 2.62529 R9 2.03306 -0.00001 0.00000 -0.00001 -0.00001 2.03306 R10 5.06141 -0.00005 0.00000 -0.00316 -0.00316 5.05825 R11 5.44264 -0.00003 0.00000 -0.00192 -0.00193 5.44071 R12 5.25088 -0.00003 0.00000 -0.00340 -0.00340 5.24749 R13 5.05888 -0.00003 0.00000 -0.00098 -0.00099 5.05789 R14 5.24436 -0.00001 0.00000 0.00207 0.00207 5.24642 R15 4.64627 0.00000 0.00000 -0.00320 -0.00320 4.64307 R16 4.52172 -0.00001 0.00000 -0.00118 -0.00118 4.52054 R17 5.25036 -0.00003 0.00000 -0.00189 -0.00189 5.24847 R18 2.03015 -0.00004 0.00000 -0.00017 -0.00017 2.02998 R19 2.03302 0.00009 0.00000 0.00025 0.00026 2.03327 R20 5.05861 -0.00003 0.00000 -0.00018 -0.00018 5.05843 R21 3.81983 -0.00002 0.00000 -0.00206 -0.00207 3.81776 R22 4.52218 -0.00001 0.00000 -0.00220 -0.00220 4.51998 R23 4.64544 0.00001 0.00000 -0.00180 -0.00180 4.64364 R24 5.24360 -0.00001 0.00000 0.00398 0.00398 5.24758 R25 4.52168 -0.00001 0.00000 -0.00097 -0.00097 4.52071 R26 4.64585 0.00001 0.00000 -0.00298 -0.00298 4.64288 R27 2.62554 -0.00006 0.00000 -0.00011 -0.00011 2.62543 R28 2.03321 0.00003 0.00000 0.00014 0.00014 2.03334 R29 2.03016 -0.00004 0.00000 -0.00009 -0.00009 2.03007 R30 2.62531 -0.00001 0.00000 0.00008 0.00008 2.62540 R31 2.03307 -0.00001 0.00000 -0.00003 -0.00003 2.03305 R32 2.03012 -0.00003 0.00000 -0.00008 -0.00008 2.03004 R33 2.03304 0.00008 0.00000 0.00026 0.00026 2.03330 A1 2.07752 -0.00001 0.00000 -0.00053 -0.00053 2.07699 A2 2.07448 0.00001 0.00000 0.00040 0.00040 2.07487 A3 2.22233 0.00001 0.00000 -0.00008 -0.00008 2.22225 A4 1.98617 0.00000 0.00000 0.00036 0.00036 1.98654 A5 2.28784 -0.00002 0.00000 -0.00038 -0.00038 2.28746 A6 1.52058 -0.00001 0.00000 -0.00060 -0.00060 1.51998 A7 1.49331 -0.00001 0.00000 -0.00072 -0.00072 1.49259 A8 1.43496 0.00000 0.00000 0.00047 0.00047 1.43542 A9 2.14006 0.00000 0.00000 0.00085 0.00085 2.14092 A10 0.85131 -0.00001 0.00000 0.00026 0.00026 0.85157 A11 0.85888 -0.00001 0.00000 0.00048 0.00048 0.85935 A12 0.76036 0.00000 0.00000 0.00045 0.00045 0.76082 A13 2.10260 -0.00001 0.00000 0.00066 0.00066 2.10326 A14 2.06323 0.00000 0.00000 -0.00045 -0.00045 2.06278 A15 1.67959 0.00000 0.00000 -0.00001 -0.00001 1.67959 A16 1.86588 0.00000 0.00000 0.00069 0.00069 1.86656 A17 2.06311 0.00000 0.00000 -0.00034 -0.00034 2.06277 A18 1.67865 -0.00001 0.00000 0.00077 0.00077 1.67942 A19 1.86605 -0.00001 0.00000 0.00051 0.00051 1.86655 A20 1.91074 -0.00001 0.00000 -0.00103 -0.00103 1.90972 A21 2.13799 -0.00001 0.00000 -0.00038 -0.00038 2.13761 A22 1.51653 0.00000 0.00000 -0.00126 -0.00126 1.51527 A23 1.90899 -0.00001 0.00000 0.00049 0.00049 1.90948 A24 1.51443 0.00000 0.00000 0.00055 0.00055 1.51498 A25 0.93444 -0.00001 0.00000 0.00050 0.00050 0.93494 A26 1.03701 -0.00001 0.00000 0.00074 0.00074 1.03776 A27 0.77000 -0.00001 0.00000 0.00046 0.00046 0.77046 A28 0.77031 0.00000 0.00000 0.00019 0.00019 0.77051 A29 1.03690 -0.00001 0.00000 0.00085 0.00085 1.03774 A30 0.95559 0.00000 0.00000 0.00114 0.00114 0.95673 A31 2.07421 0.00001 0.00000 0.00040 0.00041 2.07462 A32 2.07821 -0.00001 0.00000 -0.00098 -0.00098 2.07723 A33 2.22152 0.00002 0.00000 0.00061 0.00061 2.22213 A34 1.98600 0.00001 0.00000 0.00047 0.00047 1.98647 A35 2.14072 0.00001 0.00000 0.00049 0.00049 2.14121 A36 1.43734 0.00000 0.00000 -0.00131 -0.00131 1.43603 A37 2.28847 -0.00001 0.00000 -0.00091 -0.00092 2.28755 A38 1.49560 -0.00002 0.00000 -0.00264 -0.00264 1.49296 A39 1.51859 -0.00001 0.00000 0.00103 0.00104 1.51963 A40 0.85901 0.00000 0.00000 0.00037 0.00037 0.85938 A41 0.85175 0.00001 0.00000 -0.00014 -0.00014 0.85161 A42 0.76030 0.00001 0.00000 0.00047 0.00047 0.76078 A43 0.85126 -0.00001 0.00000 0.00042 0.00042 0.85168 A44 0.85888 -0.00001 0.00000 0.00047 0.00047 0.85935 A45 2.28765 -0.00002 0.00000 0.00011 0.00011 2.28775 A46 0.76033 0.00000 0.00000 0.00048 0.00048 0.76081 A47 2.22215 0.00001 0.00000 0.00043 0.00043 2.22258 A48 1.52047 0.00000 0.00000 -0.00031 -0.00031 1.52016 A49 1.43514 0.00000 0.00000 0.00001 0.00001 1.43516 A50 1.49311 -0.00001 0.00000 -0.00026 -0.00026 1.49285 A51 2.14023 0.00000 0.00000 0.00038 0.00038 2.14060 A52 2.07751 -0.00002 0.00000 -0.00070 -0.00070 2.07681 A53 2.07446 0.00001 0.00000 0.00046 0.00046 2.07492 A54 1.98630 0.00000 0.00000 0.00023 0.00023 1.98653 A55 0.93449 -0.00001 0.00000 0.00036 0.00036 0.93485 A56 1.03714 -0.00001 0.00000 0.00038 0.00038 1.03753 A57 1.67877 -0.00001 0.00000 0.00040 0.00040 1.67917 A58 1.91055 0.00000 0.00000 -0.00039 -0.00039 1.91016 A59 0.77006 -0.00001 0.00000 0.00029 0.00029 0.77035 A60 0.77040 0.00000 0.00000 -0.00005 -0.00005 0.77035 A61 2.13775 -0.00001 0.00000 0.00035 0.00035 2.13810 A62 1.03699 -0.00001 0.00000 0.00060 0.00060 1.03759 A63 0.95573 -0.00001 0.00000 0.00076 0.00076 0.95649 A64 1.86623 -0.00001 0.00000 0.00000 0.00000 1.86623 A65 1.51629 0.00000 0.00000 -0.00049 -0.00049 1.51580 A66 1.67973 -0.00001 0.00000 -0.00042 -0.00042 1.67931 A67 1.90880 0.00000 0.00000 0.00110 0.00110 1.90990 A68 1.86611 0.00000 0.00000 0.00003 0.00003 1.86614 A69 1.51418 0.00000 0.00000 0.00132 0.00132 1.51550 A70 2.10269 -0.00001 0.00000 0.00032 0.00032 2.10301 A71 2.06318 0.00001 0.00000 -0.00025 -0.00025 2.06293 A72 2.06307 0.00001 0.00000 -0.00020 -0.00019 2.06288 A73 0.85905 0.00000 0.00000 0.00025 0.00025 0.85930 A74 0.85168 0.00001 0.00000 0.00011 0.00011 0.85179 A75 2.28817 -0.00001 0.00000 -0.00010 -0.00010 2.28807 A76 0.76028 0.00001 0.00000 0.00050 0.00050 0.76078 A77 2.14110 0.00000 0.00000 -0.00045 -0.00045 2.14065 A78 1.49528 -0.00002 0.00000 -0.00181 -0.00180 1.49347 A79 2.22133 0.00002 0.00000 0.00116 0.00115 2.22248 A80 1.43769 -0.00001 0.00000 -0.00217 -0.00217 1.43552 A81 1.51839 -0.00001 0.00000 0.00160 0.00160 1.51999 A82 2.07412 0.00001 0.00000 0.00072 0.00072 2.07484 A83 2.07827 -0.00002 0.00000 -0.00136 -0.00136 2.07691 A84 1.98609 0.00001 0.00000 0.00035 0.00035 1.98643 D1 3.10306 -0.00001 0.00000 -0.00069 -0.00069 3.10237 D2 0.31544 -0.00001 0.00000 -0.00020 -0.00020 0.31525 D3 2.33890 -0.00002 0.00000 0.00021 0.00021 2.33912 D4 1.98264 -0.00001 0.00000 0.00069 0.00069 1.98333 D5 -0.62507 -0.00001 0.00000 -0.00015 -0.00015 -0.62521 D6 2.87050 -0.00001 0.00000 0.00035 0.00035 2.87085 D7 -1.38922 -0.00002 0.00000 0.00076 0.00076 -1.38847 D8 -1.74548 -0.00001 0.00000 0.00124 0.00124 -1.74425 D9 1.17352 0.00000 0.00000 0.00084 0.00084 1.17435 D10 -1.61410 0.00000 0.00000 0.00133 0.00133 -1.61277 D11 0.40936 0.00000 0.00000 0.00174 0.00174 0.41110 D12 0.05310 0.00001 0.00000 0.00222 0.00222 0.05532 D13 -2.55071 0.00001 0.00000 0.00115 0.00115 -2.54956 D14 -3.01006 0.00001 0.00000 0.00159 0.00159 -3.00847 D15 -2.15432 0.00001 0.00000 -0.00076 -0.00075 -2.15508 D16 1.98461 0.00001 0.00000 -0.00059 -0.00059 1.98402 D17 -3.10091 -0.00001 0.00000 0.00119 0.00119 -3.09972 D18 2.72292 -0.00001 0.00000 0.00163 0.00163 2.72455 D19 -2.70452 -0.00001 0.00000 -0.00072 -0.00072 -2.70524 D20 1.43441 -0.00001 0.00000 -0.00056 -0.00056 1.43385 D21 -2.07276 -0.00001 0.00000 0.00146 0.00146 -2.07130 D22 -2.53211 0.00000 0.00000 0.00191 0.00190 -2.53021 D23 -1.67637 0.00000 0.00000 -0.00044 -0.00044 -1.67681 D24 2.46256 0.00000 0.00000 -0.00028 -0.00028 2.46228 D25 0.62263 0.00001 0.00000 0.00237 0.00237 0.62500 D26 -3.10508 0.00002 0.00000 0.00234 0.00234 -3.10274 D27 -1.17858 0.00000 0.00000 0.00346 0.00346 -1.17512 D28 -2.87292 0.00001 0.00000 0.00186 0.00186 -2.87106 D29 -0.31744 0.00002 0.00000 0.00182 0.00182 -0.31562 D30 1.60906 0.00000 0.00000 0.00295 0.00295 1.61201 D31 1.38537 0.00002 0.00000 0.00272 0.00272 1.38809 D32 -2.34234 0.00003 0.00000 0.00268 0.00268 -2.33966 D33 -0.41584 0.00001 0.00000 0.00381 0.00381 -0.41203 D34 1.74052 0.00001 0.00000 0.00319 0.00319 1.74371 D35 -1.98720 0.00002 0.00000 0.00316 0.00316 -1.98404 D36 -0.06070 0.00000 0.00000 0.00428 0.00428 -0.05642 D37 -2.70451 -0.00001 0.00000 -0.00073 -0.00073 -2.70524 D38 -1.67638 0.00000 0.00000 -0.00049 -0.00049 -1.67687 D39 -2.15423 0.00001 0.00000 -0.00081 -0.00081 -2.15504 D40 1.43437 -0.00001 0.00000 -0.00036 -0.00036 1.43402 D41 2.46250 0.00000 0.00000 -0.00012 -0.00012 2.46238 D42 1.98465 0.00001 0.00000 -0.00044 -0.00044 1.98421 D43 -3.10085 -0.00002 0.00000 0.00108 0.00108 -3.09977 D44 -2.07272 -0.00001 0.00000 0.00132 0.00132 -2.07140 D45 -2.55057 0.00001 0.00000 0.00100 0.00100 -2.54957 D46 2.72300 -0.00001 0.00000 0.00149 0.00149 2.72449 D47 -2.53206 0.00000 0.00000 0.00173 0.00173 -2.53033 D48 -3.00991 0.00001 0.00000 0.00141 0.00141 -3.00850 D49 2.42028 0.00000 0.00000 -0.00070 -0.00070 2.41958 D50 -2.42002 0.00000 0.00000 0.00038 0.00038 -2.41964 D51 -3.13911 -0.00001 0.00000 -0.00212 -0.00212 -3.14123 D52 1.69652 0.00001 0.00000 0.00068 0.00068 1.69720 D53 3.13941 0.00001 0.00000 0.00175 0.00175 3.14116 D54 2.42032 0.00000 0.00000 -0.00075 -0.00075 2.41957 D55 3.13930 0.00001 0.00000 0.00202 0.00201 3.14131 D56 -1.70100 0.00001 0.00000 0.00309 0.00309 -1.69791 D57 -2.42009 0.00000 0.00000 0.00059 0.00059 -2.41950 D58 -0.90402 0.00000 0.00000 0.00073 0.00073 -0.90330 D59 1.67506 0.00000 0.00000 0.00156 0.00156 1.67662 D60 2.70283 0.00001 0.00000 0.00209 0.00209 2.70491 D61 2.15990 -0.00003 0.00000 -0.00400 -0.00400 2.15590 D62 -2.46386 0.00000 0.00000 0.00123 0.00123 -2.46263 D63 -1.43609 0.00002 0.00000 0.00176 0.00175 -1.43434 D64 -1.97902 -0.00003 0.00000 -0.00433 -0.00433 -1.98335 D65 2.06794 0.00001 0.00000 0.00275 0.00275 2.07069 D66 3.09571 0.00002 0.00000 0.00328 0.00328 3.09899 D67 2.55279 -0.00003 0.00000 -0.00281 -0.00281 2.54998 D68 2.52682 0.00000 0.00000 0.00273 0.00273 2.52955 D69 -2.72860 0.00002 0.00000 0.00326 0.00326 -2.72534 D70 3.01166 -0.00003 0.00000 -0.00283 -0.00283 3.00883 D71 -2.02827 0.00000 0.00000 -0.00077 -0.00077 -2.02905 D72 2.55287 -0.00003 0.00000 -0.00279 -0.00278 2.55009 D73 3.01177 -0.00003 0.00000 -0.00287 -0.00287 3.00890 D74 2.15993 -0.00003 0.00000 -0.00387 -0.00387 2.15607 D75 -1.97904 -0.00003 0.00000 -0.00396 -0.00396 -1.98299 D76 2.06799 0.00001 0.00000 0.00262 0.00262 2.07061 D77 2.52689 0.00000 0.00000 0.00253 0.00253 2.52942 D78 1.67506 0.00000 0.00000 0.00153 0.00153 1.67659 D79 -2.46391 0.00000 0.00000 0.00145 0.00145 -2.46247 D80 3.09578 0.00002 0.00000 0.00317 0.00317 3.09894 D81 -2.72851 0.00001 0.00000 0.00308 0.00308 -2.72543 D82 2.70284 0.00001 0.00000 0.00208 0.00208 2.70492 D83 -1.43613 0.00001 0.00000 0.00199 0.00199 -1.43413 D84 -2.03269 0.00001 0.00000 0.00313 0.00313 -2.02956 D85 -0.90045 0.00000 0.00000 -0.00198 -0.00198 -0.90243 D86 0.40945 0.00000 0.00000 0.00164 0.00164 0.41109 D87 0.05316 0.00001 0.00000 0.00219 0.00219 0.05535 D88 1.17378 0.00000 0.00000 0.00026 0.00026 1.17404 D89 -1.61385 0.00000 0.00000 0.00068 0.00068 -1.61317 D90 2.33866 -0.00002 0.00000 0.00082 0.00082 2.33948 D91 1.98237 -0.00001 0.00000 0.00137 0.00137 1.98374 D92 3.10299 -0.00001 0.00000 -0.00055 -0.00055 3.10243 D93 0.31535 -0.00001 0.00000 -0.00013 -0.00013 0.31522 D94 -1.38925 -0.00002 0.00000 0.00088 0.00087 -1.38837 D95 -1.74553 -0.00001 0.00000 0.00143 0.00143 -1.74411 D96 -0.62492 -0.00001 0.00000 -0.00050 -0.00050 -0.62542 D97 2.87064 -0.00001 0.00000 -0.00008 -0.00008 2.87056 D98 -0.41592 0.00001 0.00000 0.00386 0.00386 -0.41206 D99 1.38558 0.00002 0.00000 0.00221 0.00221 1.38779 D100 -2.34200 0.00002 0.00000 0.00178 0.00178 -2.34022 D101 -0.06074 0.00000 0.00000 0.00422 0.00422 -0.05652 D102 1.74076 0.00001 0.00000 0.00257 0.00257 1.74334 D103 -1.98682 0.00001 0.00000 0.00215 0.00215 -1.98467 D104 -1.17884 0.00000 0.00000 0.00400 0.00401 -1.17483 D105 0.62267 0.00001 0.00000 0.00235 0.00236 0.62502 D106 -3.10492 0.00002 0.00000 0.00193 0.00193 -3.10299 D107 1.60881 0.00000 0.00000 0.00357 0.00358 1.61239 D108 -2.87287 0.00001 0.00000 0.00192 0.00192 -2.87094 D109 -0.31727 0.00001 0.00000 0.00150 0.00150 -0.31577 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.006351 0.001800 NO RMS Displacement 0.001056 0.001200 YES Predicted change in Energy=-1.338085D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.237626 0.540591 0.012630 2 6 0 -1.425826 1.220495 0.249096 3 1 0 0.696082 1.051816 0.169462 4 1 0 -0.194173 -0.513698 0.214046 5 6 0 -2.649114 0.606063 0.012371 6 1 0 -1.396659 2.295108 0.291541 7 1 0 -2.749432 -0.444350 0.213666 8 1 0 -3.553868 1.166865 0.169262 9 6 0 -0.241689 0.386317 -2.001847 10 6 0 -1.465134 -0.227862 -2.238862 11 1 0 0.662759 -0.175035 -2.158786 12 1 0 -0.140778 1.436745 -2.203002 13 6 0 -2.653102 0.452435 -2.002048 14 1 0 -1.494626 -1.302441 -2.281840 15 1 0 -2.696072 1.506871 -2.202889 16 1 0 -3.586968 -0.058247 -2.159606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389246 0.000000 3 H 1.075992 2.130091 0.000000 4 H 1.074235 2.127351 1.801493 0.000000 5 C 2.412376 1.389243 3.378418 2.705785 0.000000 6 H 2.121197 1.075847 2.437261 3.056365 2.121191 7 H 2.705493 2.127180 3.756599 2.556200 1.074221 8 H 3.378493 2.130214 4.251507 3.756840 1.075962 9 C 2.020380 2.676711 2.457008 2.392168 3.146594 10 C 2.677034 2.879100 3.479720 2.777372 2.676805 11 H 2.457206 3.479596 2.631922 2.545458 4.036402 12 H 2.391966 2.776851 2.545013 3.106316 3.448138 13 C 3.146621 2.676523 4.036304 3.448307 2.020272 14 H 3.200220 3.574293 4.043588 2.922796 3.199786 15 H 3.447634 2.776287 4.164353 4.022906 2.391868 16 H 4.036745 3.479592 5.000132 4.165659 2.457308 6 7 8 9 10 6 H 0.000000 7 H 3.056254 0.000000 8 H 2.437506 1.801417 0.000000 9 C 3.199542 3.447794 4.036521 0.000000 10 C 3.573934 2.776901 3.479531 1.389319 0.000000 11 H 4.043131 4.164626 5.000045 1.075998 2.130054 12 H 2.921775 4.022919 4.165291 1.074265 2.127468 13 C 3.199163 2.392257 2.456904 2.412320 1.389300 14 H 4.424279 2.922056 4.043000 2.121355 1.075842 15 H 2.920954 3.106420 2.545292 2.705560 2.127394 16 H 4.042753 2.546166 2.631657 3.378375 2.130078 11 12 13 14 15 11 H 0.000000 12 H 1.801516 0.000000 13 C 3.378346 2.705738 0.000000 14 H 2.437313 3.056510 2.121307 0.000000 15 H 3.756661 2.556256 1.074252 3.056458 0.000000 16 H 4.251332 3.756742 1.075977 2.437387 1.801434 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977406 -1.205981 -0.256636 2 6 0 -1.412433 0.000406 0.277579 3 1 0 -1.301279 -2.125333 0.199057 4 1 0 -0.823327 -1.278232 -1.317306 5 6 0 -0.976681 1.206395 -0.256939 6 1 0 -1.804257 0.000653 1.279537 7 1 0 -0.822451 1.277967 -1.317619 8 1 0 -1.300133 2.126174 0.198122 9 6 0 0.976694 -1.206413 0.256616 10 6 0 1.412638 -0.000260 -0.277573 11 1 0 1.300374 -2.125901 -0.198956 12 1 0 0.822321 -1.278577 1.317279 13 6 0 0.977152 1.205907 0.256907 14 1 0 1.804958 -0.000182 -1.279331 15 1 0 0.822477 1.277679 1.317540 16 1 0 1.301534 2.125431 -0.198041 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907779 4.0338289 2.4716720 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 231.7611893351 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) = -231.619322411 A.U. after 9 cycles Convg = 0.8231D-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 0.000002704 -0.000015067 -0.000003912 2 6 0.000011561 0.000040881 0.000018316 3 1 0.000002901 -0.000007067 0.000007918 4 1 -0.000007881 -0.000002067 0.000003973 5 6 -0.000002795 -0.000058423 -0.000017660 6 1 0.000002878 0.000006472 -0.000003520 7 1 -0.000010079 -0.000019118 -0.000001990 8 1 -0.000007721 0.000022646 0.000010998 9 6 -0.000010584 -0.000032764 -0.000038178 10 6 0.000033105 0.000089599 0.000039055 11 1 0.000013839 0.000017431 0.000005660 12 1 -0.000016159 -0.000025708 -0.000009226 13 6 -0.000004083 0.000000471 -0.000021948 14 1 0.000003636 -0.000000167 0.000008855 15 1 0.000011444 -0.000014635 -0.000020253 16 1 -0.000022764 -0.000002483 0.000021914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089599 RMS 0.000022698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021199 RMS 0.000005245 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02760 0.00218 0.00541 0.00637 0.00711 Eigenvalues --- 0.00797 0.00965 0.00974 0.01156 0.01165 Eigenvalues --- 0.01190 0.01202 0.01229 0.01279 0.01478 Eigenvalues --- 0.01556 0.01647 0.01973 0.02085 0.02771 Eigenvalues --- 0.03128 0.03456 0.03499 0.04738 0.05576 Eigenvalues --- 0.05919 0.06047 0.06764 0.17651 0.22420 Eigenvalues --- 0.22795 0.26098 0.26192 0.26539 0.28152 Eigenvalues --- 0.28679 0.31418 0.31479 0.31772 0.33318 Eigenvalues --- 0.39062 0.39106 Eigenvectors required to have negative eigenvalues: R4 R21 R26 R23 R15 1 0.30756 -0.30326 -0.16858 -0.16755 0.16423 R22 R25 R6 R7 R16 1 -0.16322 -0.16274 0.16103 0.15748 0.15255 RFO step: Lambda0=3.598785462D-09 Lambda=-2.30797015D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027642 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62529 0.00001 0.00000 0.00010 0.00010 2.62540 R2 2.03333 0.00000 0.00000 0.00003 0.00003 2.03336 R3 2.03001 0.00000 0.00000 0.00004 0.00004 2.03005 R4 3.81797 0.00001 0.00000 0.00011 0.00011 3.81808 R5 5.05886 -0.00001 0.00000 -0.00091 -0.00091 5.05795 R6 4.64345 0.00000 0.00000 -0.00037 -0.00037 4.64308 R7 4.52016 0.00000 0.00000 0.00088 0.00088 4.52104 R8 2.62529 0.00002 0.00000 0.00010 0.00010 2.62539 R9 2.03306 0.00001 0.00000 0.00000 0.00000 2.03306 R10 5.05825 0.00001 0.00000 0.00042 0.00042 5.05867 R11 5.44071 -0.00001 0.00000 -0.00031 -0.00031 5.44040 R12 5.24749 0.00000 0.00000 0.00075 0.00075 5.24824 R13 5.05789 0.00001 0.00000 0.00074 0.00074 5.05864 R14 5.24642 0.00000 0.00000 0.00204 0.00204 5.24846 R15 4.64307 0.00001 0.00000 0.00030 0.00030 4.64338 R16 4.52054 0.00001 0.00000 0.00027 0.00027 4.52081 R17 5.24847 0.00000 0.00000 -0.00114 -0.00114 5.24733 R18 2.02998 0.00001 0.00000 0.00007 0.00007 2.03005 R19 2.03327 0.00002 0.00000 0.00008 0.00008 2.03335 R20 5.05843 -0.00001 0.00000 -0.00041 -0.00041 5.05802 R21 3.81776 0.00000 0.00000 0.00026 0.00026 3.81802 R22 4.51998 0.00000 0.00000 0.00122 0.00122 4.52120 R23 4.64364 0.00000 0.00000 -0.00084 -0.00084 4.64280 R24 5.24758 0.00000 0.00000 -0.00019 -0.00019 5.24740 R25 4.52071 0.00000 0.00000 -0.00011 -0.00011 4.52060 R26 4.64288 0.00001 0.00000 0.00070 0.00070 4.64357 R27 2.62543 -0.00002 0.00000 -0.00022 -0.00022 2.62521 R28 2.03334 0.00000 0.00000 0.00000 0.00000 2.03334 R29 2.03007 -0.00002 0.00000 -0.00010 -0.00010 2.02997 R30 2.62540 0.00000 0.00000 -0.00017 -0.00017 2.62523 R31 2.03305 0.00000 0.00000 0.00002 0.00002 2.03306 R32 2.03004 -0.00001 0.00000 -0.00007 -0.00007 2.02997 R33 2.03330 0.00002 0.00000 0.00001 0.00001 2.03331 A1 2.07699 0.00000 0.00000 -0.00008 -0.00008 2.07691 A2 2.07487 0.00000 0.00000 -0.00013 -0.00013 2.07474 A3 2.22225 0.00000 0.00000 0.00020 0.00020 2.22246 A4 1.98654 0.00000 0.00000 0.00003 0.00003 1.98657 A5 2.28746 0.00000 0.00000 0.00023 0.00023 2.28769 A6 1.51998 0.00000 0.00000 -0.00010 -0.00010 1.51988 A7 1.49259 0.00001 0.00000 0.00038 0.00038 1.49297 A8 1.43542 0.00001 0.00000 0.00024 0.00024 1.43566 A9 2.14092 0.00000 0.00000 -0.00002 -0.00002 2.14090 A10 0.85157 0.00000 0.00000 0.00018 0.00018 0.85175 A11 0.85935 -0.00001 0.00000 -0.00008 -0.00008 0.85927 A12 0.76082 0.00000 0.00000 -0.00005 -0.00005 0.76076 A13 2.10326 0.00000 0.00000 -0.00019 -0.00019 2.10307 A14 2.06278 0.00000 0.00000 0.00008 0.00008 2.06286 A15 1.67959 0.00000 0.00000 -0.00028 -0.00028 1.67931 A16 1.86656 0.00000 0.00000 -0.00037 -0.00037 1.86620 A17 2.06277 0.00000 0.00000 0.00007 0.00007 2.06284 A18 1.67942 0.00000 0.00000 -0.00009 -0.00009 1.67933 A19 1.86655 -0.00001 0.00000 -0.00031 -0.00031 1.86624 A20 1.90972 0.00000 0.00000 0.00002 0.00002 1.90973 A21 2.13761 0.00000 0.00000 0.00018 0.00018 2.13779 A22 1.51527 0.00000 0.00000 0.00010 0.00010 1.51537 A23 1.90948 0.00000 0.00000 0.00029 0.00029 1.90977 A24 1.51498 0.00000 0.00000 0.00043 0.00043 1.51542 A25 0.93494 0.00000 0.00000 -0.00007 -0.00007 0.93487 A26 1.03776 0.00000 0.00000 -0.00025 -0.00025 1.03751 A27 0.77046 -0.00001 0.00000 -0.00013 -0.00013 0.77033 A28 0.77051 0.00000 0.00000 -0.00022 -0.00022 0.77029 A29 1.03774 -0.00001 0.00000 -0.00019 -0.00019 1.03756 A30 0.95673 -0.00001 0.00000 -0.00030 -0.00030 0.95643 A31 2.07462 0.00000 0.00000 0.00020 0.00020 2.07481 A32 2.07723 0.00000 0.00000 -0.00039 -0.00039 2.07684 A33 2.22213 0.00000 0.00000 0.00037 0.00037 2.22250 A34 1.98647 0.00000 0.00000 0.00005 0.00005 1.98652 A35 2.14121 0.00000 0.00000 -0.00044 -0.00044 2.14078 A36 1.43603 0.00000 0.00000 -0.00048 -0.00048 1.43554 A37 2.28755 0.00000 0.00000 0.00028 0.00028 2.28783 A38 1.49296 0.00000 0.00000 0.00014 0.00014 1.49311 A39 1.51963 0.00000 0.00000 0.00038 0.00038 1.52001 A40 0.85938 0.00000 0.00000 -0.00015 -0.00015 0.85923 A41 0.85161 0.00001 0.00000 0.00018 0.00018 0.85179 A42 0.76078 0.00000 0.00000 -0.00002 -0.00002 0.76076 A43 0.85168 0.00000 0.00000 -0.00006 -0.00006 0.85162 A44 0.85935 0.00000 0.00000 -0.00008 -0.00008 0.85927 A45 2.28775 0.00000 0.00000 -0.00032 -0.00032 2.28744 A46 0.76081 0.00000 0.00000 -0.00003 -0.00003 0.76078 A47 2.22258 0.00000 0.00000 -0.00047 -0.00047 2.22211 A48 1.52016 0.00000 0.00000 -0.00042 -0.00042 1.51974 A49 1.43516 0.00001 0.00000 0.00066 0.00066 1.43582 A50 1.49285 0.00000 0.00000 -0.00005 -0.00005 1.49279 A51 2.14060 0.00000 0.00000 0.00051 0.00051 2.14111 A52 2.07681 0.00001 0.00000 0.00037 0.00037 2.07718 A53 2.07492 -0.00001 0.00000 -0.00023 -0.00023 2.07469 A54 1.98653 0.00000 0.00000 0.00001 0.00001 1.98653 A55 0.93485 0.00001 0.00000 0.00012 0.00012 0.93496 A56 1.03753 0.00001 0.00000 0.00019 0.00019 1.03772 A57 1.67917 0.00001 0.00000 0.00046 0.00046 1.67963 A58 1.91016 -0.00001 0.00000 -0.00080 -0.00080 1.90936 A59 0.77035 0.00000 0.00000 0.00010 0.00010 0.77045 A60 0.77035 0.00001 0.00000 0.00011 0.00011 0.77046 A61 2.13810 0.00000 0.00000 -0.00072 -0.00072 2.13738 A62 1.03759 0.00000 0.00000 0.00010 0.00010 1.03769 A63 0.95649 0.00000 0.00000 0.00013 0.00013 0.95662 A64 1.86623 0.00000 0.00000 0.00035 0.00035 1.86658 A65 1.51580 0.00000 0.00000 -0.00089 -0.00089 1.51491 A66 1.67931 0.00001 0.00000 0.00032 0.00032 1.67964 A67 1.90990 -0.00001 0.00000 -0.00050 -0.00050 1.90940 A68 1.86614 0.00001 0.00000 0.00050 0.00050 1.86664 A69 1.51550 -0.00001 0.00000 -0.00055 -0.00055 1.51495 A70 2.10301 0.00001 0.00000 0.00042 0.00042 2.10343 A71 2.06293 -0.00001 0.00000 -0.00026 -0.00026 2.06267 A72 2.06288 -0.00001 0.00000 -0.00020 -0.00020 2.06268 A73 0.85930 0.00001 0.00000 0.00000 0.00000 0.85931 A74 0.85179 0.00001 0.00000 -0.00020 -0.00020 0.85159 A75 2.28807 0.00000 0.00000 -0.00075 -0.00075 2.28731 A76 0.76078 0.00000 0.00000 -0.00002 -0.00002 0.76077 A77 2.14065 0.00001 0.00000 0.00061 0.00061 2.14125 A78 1.49347 -0.00001 0.00000 -0.00083 -0.00083 1.49264 A79 2.22248 0.00000 0.00000 -0.00035 -0.00036 2.22212 A80 1.43552 0.00001 0.00000 0.00041 0.00041 1.43594 A81 1.51999 -0.00001 0.00000 -0.00034 -0.00034 1.51965 A82 2.07484 -0.00001 0.00000 -0.00026 -0.00026 2.07458 A83 2.07691 0.00001 0.00000 0.00039 0.00039 2.07730 A84 1.98643 0.00000 0.00000 0.00005 0.00005 1.98648 D1 3.10237 0.00000 0.00000 0.00018 0.00018 3.10255 D2 0.31525 0.00000 0.00000 0.00028 0.00028 0.31553 D3 2.33912 0.00000 0.00000 0.00047 0.00047 2.33959 D4 1.98333 0.00000 0.00000 0.00062 0.00062 1.98395 D5 -0.62521 0.00000 0.00000 -0.00014 -0.00014 -0.62535 D6 2.87085 0.00000 0.00000 -0.00004 -0.00004 2.87081 D7 -1.38847 0.00000 0.00000 0.00015 0.00015 -1.38831 D8 -1.74425 0.00000 0.00000 0.00030 0.00030 -1.74395 D9 1.17435 0.00000 0.00000 0.00024 0.00024 1.17459 D10 -1.61277 0.00000 0.00000 0.00034 0.00034 -1.61244 D11 0.41110 0.00000 0.00000 0.00053 0.00053 0.41163 D12 0.05532 0.00000 0.00000 0.00067 0.00067 0.05599 D13 -2.54956 0.00000 0.00000 -0.00015 -0.00015 -2.54971 D14 -3.00847 0.00000 0.00000 -0.00012 -0.00012 -3.00859 D15 -2.15508 0.00000 0.00000 -0.00037 -0.00037 -2.15545 D16 1.98402 0.00000 0.00000 -0.00009 -0.00009 1.98393 D17 -3.09972 0.00000 0.00000 0.00033 0.00033 -3.09939 D18 2.72455 0.00000 0.00000 0.00036 0.00036 2.72491 D19 -2.70524 -0.00001 0.00000 0.00011 0.00011 -2.70513 D20 1.43385 0.00000 0.00000 0.00039 0.00039 1.43425 D21 -2.07130 0.00000 0.00000 0.00021 0.00021 -2.07109 D22 -2.53021 0.00000 0.00000 0.00024 0.00024 -2.52997 D23 -1.67681 0.00000 0.00000 -0.00001 -0.00001 -1.67683 D24 2.46228 0.00000 0.00000 0.00027 0.00027 2.46255 D25 0.62500 0.00000 0.00000 0.00033 0.00033 0.62533 D26 -3.10274 0.00000 0.00000 0.00008 0.00008 -3.10267 D27 -1.17512 0.00000 0.00000 0.00058 0.00058 -1.17453 D28 -2.87106 0.00000 0.00000 0.00023 0.00023 -2.87082 D29 -0.31562 0.00000 0.00000 -0.00002 -0.00002 -0.31564 D30 1.61201 -0.00001 0.00000 0.00049 0.00049 1.61249 D31 1.38809 0.00000 0.00000 0.00024 0.00024 1.38833 D32 -2.33966 0.00000 0.00000 -0.00001 -0.00001 -2.33967 D33 -0.41203 0.00000 0.00000 0.00049 0.00050 -0.41154 D34 1.74371 0.00000 0.00000 0.00027 0.00027 1.74397 D35 -1.98404 0.00000 0.00000 0.00001 0.00001 -1.98403 D36 -0.05642 -0.00001 0.00000 0.00052 0.00052 -0.05590 D37 -2.70524 0.00000 0.00000 0.00014 0.00014 -2.70510 D38 -1.67687 0.00000 0.00000 0.00017 0.00017 -1.67670 D39 -2.15504 -0.00001 0.00000 -0.00048 -0.00048 -2.15552 D40 1.43402 0.00000 0.00000 0.00010 0.00010 1.43411 D41 2.46238 0.00000 0.00000 0.00013 0.00013 2.46251 D42 1.98421 -0.00001 0.00000 -0.00052 -0.00052 1.98369 D43 -3.09977 0.00000 0.00000 0.00043 0.00043 -3.09934 D44 -2.07140 0.00000 0.00000 0.00046 0.00046 -2.07094 D45 -2.54957 -0.00001 0.00000 -0.00018 -0.00018 -2.54976 D46 2.72449 0.00000 0.00000 0.00051 0.00051 2.72499 D47 -2.53033 0.00000 0.00000 0.00054 0.00054 -2.52979 D48 -3.00850 -0.00001 0.00000 -0.00011 -0.00011 -3.00861 D49 2.41958 0.00000 0.00000 0.00004 0.00004 2.41962 D50 -2.41964 0.00000 0.00000 0.00006 0.00006 -2.41958 D51 -3.14123 0.00000 0.00000 -0.00040 -0.00040 3.14155 D52 1.69720 0.00000 0.00000 0.00048 0.00048 1.69768 D53 3.14116 0.00000 0.00000 0.00050 0.00050 -3.14152 D54 2.41957 0.00000 0.00000 0.00004 0.00004 2.41960 D55 3.14131 0.00000 0.00000 0.00029 0.00029 -3.14158 D56 -1.69791 0.00000 0.00000 0.00031 0.00031 -1.69760 D57 -2.41950 0.00000 0.00000 -0.00015 -0.00015 -2.41966 D58 -0.90330 0.00000 0.00000 0.00056 0.00056 -0.90274 D59 1.67662 0.00000 0.00000 0.00012 0.00012 1.67673 D60 2.70491 0.00000 0.00000 0.00019 0.00019 2.70511 D61 2.15590 0.00000 0.00000 -0.00035 -0.00035 2.15555 D62 -2.46263 0.00000 0.00000 0.00018 0.00018 -2.46246 D63 -1.43434 0.00000 0.00000 0.00025 0.00025 -1.43408 D64 -1.98335 0.00000 0.00000 -0.00029 -0.00029 -1.98364 D65 2.07069 0.00000 0.00000 0.00037 0.00037 2.07106 D66 3.09899 0.00000 0.00000 0.00044 0.00044 3.09943 D67 2.54998 0.00000 0.00000 -0.00010 -0.00010 2.54988 D68 2.52955 0.00000 0.00000 0.00036 0.00036 2.52990 D69 -2.72534 0.00000 0.00000 0.00043 0.00043 -2.72491 D70 3.00883 0.00000 0.00000 -0.00011 -0.00011 3.00872 D71 -2.02905 0.00000 0.00000 -0.00018 -0.00018 -2.02923 D72 2.55009 -0.00001 0.00000 -0.00043 -0.00043 2.54965 D73 3.00890 -0.00001 0.00000 -0.00035 -0.00035 3.00855 D74 2.15607 0.00000 0.00000 -0.00076 -0.00076 2.15530 D75 -1.98299 -0.00001 0.00000 -0.00107 -0.00107 -1.98407 D76 2.07061 0.00000 0.00000 0.00056 0.00056 2.07117 D77 2.52942 0.00000 0.00000 0.00065 0.00065 2.53007 D78 1.67659 0.00000 0.00000 0.00023 0.00023 1.67682 D79 -2.46247 0.00000 0.00000 -0.00008 -0.00008 -2.46254 D80 3.09894 0.00000 0.00000 0.00053 0.00053 3.09947 D81 -2.72543 0.00000 0.00000 0.00062 0.00062 -2.72481 D82 2.70492 0.00001 0.00000 0.00020 0.00020 2.70512 D83 -1.43413 0.00000 0.00000 -0.00011 -0.00011 -1.43425 D84 -2.02956 -0.00001 0.00000 0.00017 0.00017 -2.02940 D85 -0.90243 0.00000 0.00000 -0.00062 -0.00062 -0.90305 D86 0.41109 0.00000 0.00000 0.00045 0.00045 0.41154 D87 0.05535 -0.00001 0.00000 0.00048 0.00048 0.05583 D88 1.17404 0.00000 0.00000 0.00078 0.00078 1.17482 D89 -1.61317 0.00000 0.00000 0.00094 0.00094 -1.61223 D90 2.33948 0.00000 0.00000 -0.00023 -0.00023 2.33925 D91 1.98374 0.00000 0.00000 -0.00020 -0.00020 1.98355 D92 3.10243 0.00000 0.00000 0.00010 0.00010 3.10253 D93 0.31522 0.00000 0.00000 0.00027 0.00027 0.31549 D94 -1.38837 0.00000 0.00000 0.00004 0.00004 -1.38833 D95 -1.74411 0.00000 0.00000 0.00007 0.00007 -1.74404 D96 -0.62542 0.00000 0.00000 0.00036 0.00036 -0.62505 D97 2.87056 0.00000 0.00000 0.00053 0.00053 2.87109 D98 -0.41206 0.00000 0.00000 0.00067 0.00067 -0.41139 D99 1.38779 0.00000 0.00000 0.00077 0.00077 1.38856 D100 -2.34022 0.00001 0.00000 0.00111 0.00111 -2.33911 D101 -0.05652 0.00001 0.00000 0.00086 0.00086 -0.05565 D102 1.74334 0.00001 0.00000 0.00096 0.00096 1.74430 D103 -1.98467 0.00001 0.00000 0.00130 0.00130 -1.98337 D104 -1.17483 0.00000 0.00000 0.00011 0.00011 -1.17472 D105 0.62502 0.00000 0.00000 0.00021 0.00021 0.62523 D106 -3.10299 0.00000 0.00000 0.00055 0.00055 -3.10244 D107 1.61239 0.00000 0.00000 -0.00007 -0.00007 1.61232 D108 -2.87094 0.00000 0.00000 0.00003 0.00003 -2.87092 D109 -0.31577 0.00000 0.00000 0.00037 0.00037 -0.31540 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001774 0.001800 YES RMS Displacement 0.000276 0.001200 YES Predicted change in Energy=-1.135895D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3892 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0742 -DE/DX = 0.0 ! ! R4 R(1,9) 2.0204 -DE/DX = 0.0 ! ! R5 R(1,10) 2.677 -DE/DX = 0.0 ! ! R6 R(1,11) 2.4572 -DE/DX = 0.0 ! ! R7 R(1,12) 2.392 -DE/DX = 0.0 ! ! R8 R(2,5) 1.3892 -DE/DX = 0.0 ! ! R9 R(2,6) 1.0758 -DE/DX = 0.0 ! ! R10 R(2,9) 2.6767 -DE/DX = 0.0 ! ! R11 R(2,10) 2.8791 -DE/DX = 0.0 ! ! R12 R(2,12) 2.7769 -DE/DX = 0.0 ! ! R13 R(2,13) 2.6765 -DE/DX = 0.0 ! ! R14 R(2,15) 2.7763 -DE/DX = 0.0 ! ! R15 R(3,9) 2.457 -DE/DX = 0.0 ! ! R16 R(4,9) 2.3922 -DE/DX = 0.0 ! ! R17 R(4,10) 2.7774 -DE/DX = 0.0 ! ! R18 R(5,7) 1.0742 -DE/DX = 0.0 ! ! R19 R(5,8) 1.076 -DE/DX = 0.0 ! ! R20 R(5,10) 2.6768 -DE/DX = 0.0 ! ! R21 R(5,13) 2.0203 -DE/DX = 0.0 ! ! R22 R(5,15) 2.3919 -DE/DX = 0.0 ! ! R23 R(5,16) 2.4573 -DE/DX = 0.0 ! ! R24 R(7,10) 2.7769 -DE/DX = 0.0 ! ! R25 R(7,13) 2.3923 -DE/DX = 0.0 ! ! R26 R(8,13) 2.4569 -DE/DX = 0.0 ! ! R27 R(9,10) 1.3893 -DE/DX = 0.0 ! ! R28 R(9,11) 1.076 -DE/DX = 0.0 ! ! R29 R(9,12) 1.0743 -DE/DX = 0.0 ! ! R30 R(10,13) 1.3893 -DE/DX = 0.0 ! ! R31 R(10,14) 1.0758 -DE/DX = 0.0 ! ! R32 R(13,15) 1.0743 -DE/DX = 0.0 ! ! R33 R(13,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.0027 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8815 -DE/DX = 0.0 ! ! A3 A(2,1,11) 127.3258 -DE/DX = 0.0 ! ! A4 A(3,1,4) 113.8202 -DE/DX = 0.0 ! ! A5 A(3,1,10) 131.0616 -DE/DX = 0.0 ! ! A6 A(3,1,11) 87.0883 -DE/DX = 0.0 ! ! A7 A(3,1,12) 85.519 -DE/DX = 0.0 ! ! A8 A(4,1,11) 82.2437 -DE/DX = 0.0 ! ! A9 A(4,1,12) 122.6654 -DE/DX = 0.0 ! ! A10 A(10,1,11) 48.7914 -DE/DX = 0.0 ! ! A11 A(10,1,12) 49.2372 -DE/DX = 0.0 ! ! A12 A(11,1,12) 43.5916 -DE/DX = 0.0 ! ! A13 A(1,2,5) 120.5079 -DE/DX = 0.0 ! ! A14 A(1,2,6) 118.1883 -DE/DX = 0.0 ! ! A15 A(1,2,13) 96.2332 -DE/DX = 0.0 ! ! A16 A(1,2,15) 106.9463 -DE/DX = 0.0 ! ! A17 A(5,2,6) 118.188 -DE/DX = 0.0 ! ! A18 A(5,2,9) 96.2237 -DE/DX = 0.0 ! ! A19 A(5,2,12) 106.9455 -DE/DX = 0.0 ! ! A20 A(6,2,9) 109.4187 -DE/DX = 0.0 ! ! A21 A(6,2,10) 122.4759 -DE/DX = 0.0 ! ! A22 A(6,2,12) 86.8187 -DE/DX = 0.0 ! ! A23 A(6,2,13) 109.4051 -DE/DX = 0.0 ! ! A24 A(6,2,15) 86.8021 -DE/DX = 0.0 ! ! A25 A(9,2,13) 53.568 -DE/DX = 0.0 ! ! A26 A(9,2,15) 59.4591 -DE/DX = 0.0 ! ! A27 A(10,2,12) 44.1443 -DE/DX = 0.0 ! ! A28 A(10,2,15) 44.1468 -DE/DX = 0.0 ! ! A29 A(12,2,13) 59.4584 -DE/DX = 0.0 ! ! A30 A(12,2,15) 54.8163 -DE/DX = 0.0 ! ! A31 A(2,5,7) 118.8669 -DE/DX = 0.0 ! ! A32 A(2,5,8) 119.0166 -DE/DX = 0.0 ! ! A33 A(2,5,16) 127.3186 -DE/DX = 0.0 ! ! A34 A(7,5,8) 113.8164 -DE/DX = 0.0 ! ! A35 A(7,5,15) 122.6825 -DE/DX = 0.0 ! ! A36 A(7,5,16) 82.2783 -DE/DX = 0.0 ! ! A37 A(8,5,10) 131.0668 -DE/DX = 0.0 ! ! A38 A(8,5,15) 85.5405 -DE/DX = 0.0 ! ! A39 A(8,5,16) 87.0685 -DE/DX = 0.0 ! ! A40 A(10,5,15) 49.2391 -DE/DX = 0.0 ! ! A41 A(10,5,16) 48.7939 -DE/DX = 0.0 ! ! A42 A(15,5,16) 43.5893 -DE/DX = 0.0 ! ! A43 A(2,9,3) 48.7978 -DE/DX = 0.0 ! ! A44 A(2,9,4) 49.237 -DE/DX = 0.0 ! ! A45 A(2,9,11) 131.0786 -DE/DX = 0.0 ! ! A46 A(3,9,4) 43.5913 -DE/DX = 0.0 ! ! A47 A(3,9,10) 127.3442 -DE/DX = 0.0 ! ! A48 A(3,9,11) 87.0985 -DE/DX = 0.0 ! ! A49 A(3,9,12) 82.2284 -DE/DX = 0.0 ! ! A50 A(4,9,11) 85.5337 -DE/DX = 0.0 ! ! A51 A(4,9,12) 122.6476 -DE/DX = 0.0 ! ! A52 A(10,9,11) 118.9926 -DE/DX = 0.0 ! ! A53 A(10,9,12) 118.884 -DE/DX = 0.0 ! ! A54 A(11,9,12) 113.8196 -DE/DX = 0.0 ! ! A55 A(1,10,5) 53.5628 -DE/DX = 0.0 ! ! A56 A(1,10,7) 59.446 -DE/DX = 0.0 ! ! A57 A(1,10,13) 96.2094 -DE/DX = 0.0 ! ! A58 A(1,10,14) 109.444 -DE/DX = 0.0 ! ! A59 A(2,10,4) 44.1379 -DE/DX = 0.0 ! ! A60 A(2,10,7) 44.1376 -DE/DX = 0.0 ! ! A61 A(2,10,14) 122.5044 -DE/DX = 0.0 ! ! A62 A(4,10,5) 59.4497 -DE/DX = 0.0 ! ! A63 A(4,10,7) 54.8029 -DE/DX = 0.0 ! ! A64 A(4,10,13) 106.9268 -DE/DX = 0.0 ! ! A65 A(4,10,14) 86.8489 -DE/DX = 0.0 ! ! A66 A(5,10,9) 96.2176 -DE/DX = 0.0 ! ! A67 A(5,10,14) 109.4293 -DE/DX = 0.0 ! ! A68 A(7,10,9) 106.922 -DE/DX = 0.0 ! ! A69 A(7,10,14) 86.832 -DE/DX = 0.0 ! ! A70 A(9,10,13) 120.4938 -DE/DX = 0.0 ! ! A71 A(9,10,14) 118.1972 -DE/DX = 0.0 ! ! A72 A(13,10,14) 118.1943 -DE/DX = 0.0 ! ! A73 A(2,13,7) 49.2345 -DE/DX = 0.0 ! ! A74 A(2,13,8) 48.804 -DE/DX = 0.0 ! ! A75 A(2,13,16) 131.0966 -DE/DX = 0.0 ! ! A76 A(7,13,8) 43.5897 -DE/DX = 0.0 ! ! A77 A(7,13,15) 122.65 -DE/DX = 0.0 ! ! A78 A(7,13,16) 85.5698 -DE/DX = 0.0 ! ! A79 A(8,13,10) 127.3387 -DE/DX = 0.0 ! ! A80 A(8,13,15) 82.2495 -DE/DX = 0.0 ! ! A81 A(8,13,16) 87.0893 -DE/DX = 0.0 ! ! A82 A(10,13,15) 118.8797 -DE/DX = 0.0 ! ! A83 A(10,13,16) 118.998 -DE/DX = 0.0 ! ! A84 A(15,13,16) 113.8143 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 177.7527 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 18.0623 -DE/DX = 0.0 ! ! D3 D(3,1,2,13) 134.0214 -DE/DX = 0.0 ! ! D4 D(3,1,2,15) 113.6367 -DE/DX = 0.0 ! ! D5 D(4,1,2,5) -35.822 -DE/DX = 0.0 ! ! D6 D(4,1,2,6) 164.4876 -DE/DX = 0.0 ! ! D7 D(4,1,2,13) -79.5533 -DE/DX = 0.0 ! ! D8 D(4,1,2,15) -99.938 -DE/DX = 0.0 ! ! D9 D(11,1,2,5) 67.2855 -DE/DX = 0.0 ! ! D10 D(11,1,2,6) -92.4049 -DE/DX = 0.0 ! ! D11 D(11,1,2,13) 23.5542 -DE/DX = 0.0 ! ! D12 D(11,1,2,15) 3.1694 -DE/DX = 0.0 ! ! D13 D(3,1,10,5) -146.079 -DE/DX = 0.0 ! ! D14 D(3,1,10,7) -172.3726 -DE/DX = 0.0 ! ! D15 D(3,1,10,13) -123.4767 -DE/DX = 0.0 ! ! D16 D(3,1,10,14) 113.6758 -DE/DX = 0.0 ! ! D17 D(11,1,10,5) -177.6011 -DE/DX = 0.0 ! ! D18 D(11,1,10,7) 156.1054 -DE/DX = 0.0 ! ! D19 D(11,1,10,13) -154.9988 -DE/DX = 0.0 ! ! D20 D(11,1,10,14) 82.1537 -DE/DX = 0.0 ! ! D21 D(12,1,10,5) -118.6765 -DE/DX = 0.0 ! ! D22 D(12,1,10,7) -144.9701 -DE/DX = 0.0 ! ! D23 D(12,1,10,13) -96.0743 -DE/DX = 0.0 ! ! D24 D(12,1,10,14) 141.0783 -DE/DX = 0.0 ! ! D25 D(1,2,5,7) 35.81 -DE/DX = 0.0 ! ! D26 D(1,2,5,8) -177.7741 -DE/DX = 0.0 ! ! D27 D(1,2,5,16) -67.3293 -DE/DX = 0.0 ! ! D28 D(6,2,5,7) -164.4995 -DE/DX = 0.0 ! ! D29 D(6,2,5,8) -18.0836 -DE/DX = 0.0 ! ! D30 D(6,2,5,16) 92.3612 -DE/DX = 0.0 ! ! D31 D(9,2,5,7) 79.5315 -DE/DX = 0.0 ! ! D32 D(9,2,5,8) -134.0527 -DE/DX = 0.0 ! ! D33 D(9,2,5,16) -23.6078 -DE/DX = 0.0 ! ! D34 D(12,2,5,7) 99.907 -DE/DX = 0.0 ! ! D35 D(12,2,5,8) -113.6772 -DE/DX = 0.0 ! ! D36 D(12,2,5,16) -3.2324 -DE/DX = 0.0 ! ! D37 D(5,2,9,3) -154.9986 -DE/DX = 0.0 ! ! D38 D(5,2,9,4) -96.0775 -DE/DX = 0.0 ! ! D39 D(5,2,9,11) -123.4747 -DE/DX = 0.0 ! ! D40 D(6,2,9,3) 82.163 -DE/DX = 0.0 ! ! D41 D(6,2,9,4) 141.0841 -DE/DX = 0.0 ! ! D42 D(6,2,9,11) 113.6869 -DE/DX = 0.0 ! ! D43 D(13,2,9,3) -177.6038 -DE/DX = 0.0 ! ! D44 D(13,2,9,4) -118.6827 -DE/DX = 0.0 ! ! D45 D(13,2,9,11) -146.0799 -DE/DX = 0.0 ! ! D46 D(15,2,9,3) 156.1016 -DE/DX = 0.0 ! ! D47 D(15,2,9,4) -144.9773 -DE/DX = 0.0 ! ! D48 D(15,2,9,11) -172.3745 -DE/DX = 0.0 ! ! D49 D(6,2,10,4) 138.6319 -DE/DX = 0.0 ! ! D50 D(6,2,10,7) -138.6352 -DE/DX = 0.0 ! ! D51 D(6,2,10,14) 180.0206 -DE/DX = 0.0 ! ! D52 D(12,2,10,4) 97.2424 -DE/DX = 0.0 ! ! D53 D(12,2,10,7) -180.0247 -DE/DX = 0.0 ! ! D54 D(12,2,10,14) 138.631 -DE/DX = 0.0 ! ! D55 D(15,2,10,4) -180.0159 -DE/DX = 0.0 ! ! D56 D(15,2,10,7) -97.283 -DE/DX = 0.0 ! ! D57 D(15,2,10,14) -138.6273 -DE/DX = 0.0 ! ! D58 D(9,2,12,1) -51.7551 -DE/DX = 0.0 ! ! D59 D(1,2,13,7) 96.063 -DE/DX = 0.0 ! ! D60 D(1,2,13,8) 154.9801 -DE/DX = 0.0 ! ! D61 D(1,2,13,16) 123.524 -DE/DX = 0.0 ! ! D62 D(6,2,13,7) -141.0984 -DE/DX = 0.0 ! ! D63 D(6,2,13,8) -82.1814 -DE/DX = 0.0 ! ! D64 D(6,2,13,16) -113.6374 -DE/DX = 0.0 ! ! D65 D(9,2,13,7) 118.642 -DE/DX = 0.0 ! ! D66 D(9,2,13,8) 177.5591 -DE/DX = 0.0 ! ! D67 D(9,2,13,16) 146.103 -DE/DX = 0.0 ! ! D68 D(12,2,13,7) 144.9324 -DE/DX = 0.0 ! ! D69 D(12,2,13,8) -156.1505 -DE/DX = 0.0 ! ! D70 D(12,2,13,16) 172.3934 -DE/DX = 0.0 ! ! D71 D(1,4,9,10) -116.2559 -DE/DX = 0.0 ! ! D72 D(8,5,10,1) 146.1092 -DE/DX = 0.0 ! ! D73 D(8,5,10,4) 172.3972 -DE/DX = 0.0 ! ! D74 D(8,5,10,9) 123.5334 -DE/DX = 0.0 ! ! D75 D(8,5,10,14) -113.617 -DE/DX = 0.0 ! ! D76 D(15,5,10,1) 118.6373 -DE/DX = 0.0 ! ! D77 D(15,5,10,4) 144.9252 -DE/DX = 0.0 ! ! D78 D(15,5,10,9) 96.0615 -DE/DX = 0.0 ! ! D79 D(15,5,10,14) -141.089 -DE/DX = 0.0 ! ! D80 D(16,5,10,1) 177.5564 -DE/DX = 0.0 ! ! D81 D(16,5,10,4) -156.1557 -DE/DX = 0.0 ! ! D82 D(16,5,10,9) 154.9806 -DE/DX = 0.0 ! ! D83 D(16,5,10,14) -82.1699 -DE/DX = 0.0 ! ! D84 D(13,5,15,2) -116.2853 -DE/DX = 0.0 ! ! D85 D(5,7,10,13) -51.7056 -DE/DX = 0.0 ! ! D86 D(3,9,10,5) 23.5535 -DE/DX = 0.0 ! ! D87 D(3,9,10,7) 3.1714 -DE/DX = 0.0 ! ! D88 D(3,9,10,13) 67.2675 -DE/DX = 0.0 ! ! D89 D(3,9,10,14) -92.4279 -DE/DX = 0.0 ! ! D90 D(11,9,10,5) 134.0422 -DE/DX = 0.0 ! ! D91 D(11,9,10,7) 113.6601 -DE/DX = 0.0 ! ! D92 D(11,9,10,13) 177.7563 -DE/DX = 0.0 ! ! D93 D(11,9,10,14) 18.0609 -DE/DX = 0.0 ! ! D94 D(12,9,10,5) -79.5478 -DE/DX = 0.0 ! ! D95 D(12,9,10,7) -99.9299 -DE/DX = 0.0 ! ! D96 D(12,9,10,13) -35.8337 -DE/DX = 0.0 ! ! D97 D(12,9,10,14) 164.4709 -DE/DX = 0.0 ! ! D98 D(1,10,13,8) -23.6094 -DE/DX = 0.0 ! ! D99 D(1,10,13,15) 79.5146 -DE/DX = 0.0 ! ! D100 D(1,10,13,16) -134.0847 -DE/DX = 0.0 ! ! D101 D(4,10,13,8) -3.2381 -DE/DX = 0.0 ! ! D102 D(4,10,13,15) 99.8858 -DE/DX = 0.0 ! ! D103 D(4,10,13,16) -113.7135 -DE/DX = 0.0 ! ! D104 D(9,10,13,8) -67.3129 -DE/DX = 0.0 ! ! D105 D(9,10,13,15) 35.811 -DE/DX = 0.0 ! ! D106 D(9,10,13,16) -177.7883 -DE/DX = 0.0 ! ! D107 D(14,10,13,8) 92.3831 -DE/DX = 0.0 ! ! D108 D(14,10,13,15) -164.493 -DE/DX = 0.0 ! ! D109 D(14,10,13,16) -18.0923 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.237626 0.540591 0.012630 2 6 0 -1.425826 1.220495 0.249096 3 1 0 0.696082 1.051816 0.169462 4 1 0 -0.194173 -0.513698 0.214046 5 6 0 -2.649114 0.606063 0.012371 6 1 0 -1.396659 2.295108 0.291541 7 1 0 -2.749432 -0.444350 0.213666 8 1 0 -3.553868 1.166865 0.169262 9 6 0 -0.241689 0.386317 -2.001847 10 6 0 -1.465134 -0.227862 -2.238862 11 1 0 0.662759 -0.175035 -2.158786 12 1 0 -0.140778 1.436745 -2.203002 13 6 0 -2.653102 0.452435 -2.002048 14 1 0 -1.494626 -1.302441 -2.281840 15 1 0 -2.696072 1.506871 -2.202889 16 1 0 -3.586968 -0.058247 -2.159606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389246 0.000000 3 H 1.075992 2.130091 0.000000 4 H 1.074235 2.127351 1.801493 0.000000 5 C 2.412376 1.389243 3.378418 2.705785 0.000000 6 H 2.121197 1.075847 2.437261 3.056365 2.121191 7 H 2.705493 2.127180 3.756599 2.556200 1.074221 8 H 3.378493 2.130214 4.251507 3.756840 1.075962 9 C 2.020380 2.676711 2.457008 2.392168 3.146594 10 C 2.677034 2.879100 3.479720 2.777372 2.676805 11 H 2.457206 3.479596 2.631922 2.545458 4.036402 12 H 2.391966 2.776851 2.545013 3.106316 3.448138 13 C 3.146621 2.676523 4.036304 3.448307 2.020272 14 H 3.200220 3.574293 4.043588 2.922796 3.199786 15 H 3.447634 2.776287 4.164353 4.022906 2.391868 16 H 4.036745 3.479592 5.000132 4.165659 2.457308 6 7 8 9 10 6 H 0.000000 7 H 3.056254 0.000000 8 H 2.437506 1.801417 0.000000 9 C 3.199542 3.447794 4.036521 0.000000 10 C 3.573934 2.776901 3.479531 1.389319 0.000000 11 H 4.043131 4.164626 5.000045 1.075998 2.130054 12 H 2.921775 4.022919 4.165291 1.074265 2.127468 13 C 3.199163 2.392257 2.456904 2.412320 1.389300 14 H 4.424279 2.922056 4.043000 2.121355 1.075842 15 H 2.920954 3.106420 2.545292 2.705560 2.127394 16 H 4.042753 2.546166 2.631657 3.378375 2.130078 11 12 13 14 15 11 H 0.000000 12 H 1.801516 0.000000 13 C 3.378346 2.705738 0.000000 14 H 2.437313 3.056510 2.121307 0.000000 15 H 3.756661 2.556256 1.074252 3.056458 0.000000 16 H 4.251332 3.756742 1.075977 2.437387 1.801434 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977406 -1.205981 -0.256636 2 6 0 -1.412433 0.000406 0.277579 3 1 0 -1.301279 -2.125333 0.199057 4 1 0 -0.823327 -1.278232 -1.317306 5 6 0 -0.976681 1.206395 -0.256939 6 1 0 -1.804257 0.000653 1.279537 7 1 0 -0.822451 1.277967 -1.317619 8 1 0 -1.300133 2.126174 0.198122 9 6 0 0.976694 -1.206413 0.256616 10 6 0 1.412638 -0.000260 -0.277573 11 1 0 1.300374 -2.125901 -0.198956 12 1 0 0.822321 -1.278577 1.317279 13 6 0 0.977152 1.205907 0.256907 14 1 0 1.804958 -0.000182 -1.279331 15 1 0 0.822477 1.277679 1.317540 16 1 0 1.301534 2.125431 -0.198041 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907779 4.0338289 2.4716720 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.16999 -11.16991 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03224 -0.95524 -0.87202 Alpha occ. eigenvalues -- -0.76461 -0.74764 -0.65470 -0.63082 -0.60684 Alpha occ. eigenvalues -- -0.57222 -0.52886 -0.50795 -0.50753 -0.50297 Alpha occ. eigenvalues -- -0.47901 -0.33713 -0.28104 Alpha virt. eigenvalues -- 0.14411 0.20681 0.28002 0.28799 0.30970 Alpha virt. eigenvalues -- 0.32786 0.33096 0.34114 0.37755 0.38024 Alpha virt. eigenvalues -- 0.38456 0.38823 0.41868 0.53026 0.53983 Alpha virt. eigenvalues -- 0.57307 0.57356 0.88001 0.88842 0.89373 Alpha virt. eigenvalues -- 0.93600 0.97946 0.98264 1.06954 1.07131 Alpha virt. eigenvalues -- 1.07493 1.09165 1.12135 1.14697 1.20026 Alpha virt. eigenvalues -- 1.26120 1.28950 1.29578 1.31544 1.33176 Alpha virt. eigenvalues -- 1.34294 1.38374 1.40630 1.41957 1.43380 Alpha virt. eigenvalues -- 1.45970 1.48849 1.61270 1.62730 1.67690 Alpha virt. eigenvalues -- 1.77728 1.95850 2.00053 2.28246 2.30810 Alpha virt. eigenvalues -- 2.75411 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373136 0.438476 0.387645 0.397083 -0.112840 -0.042383 2 C 0.438476 5.303807 -0.044497 -0.049715 0.438405 0.407692 3 H 0.387645 -0.044497 0.471774 -0.024075 0.003386 -0.002380 4 H 0.397083 -0.049715 -0.024075 0.474354 0.000555 0.002274 5 C -0.112840 0.438405 0.003386 0.000555 5.373210 -0.042386 6 H -0.042383 0.407692 -0.002380 0.002274 -0.042386 0.468745 7 H 0.000555 -0.049745 -0.000042 0.001854 0.397083 0.002275 8 H 0.003384 -0.044468 -0.000062 -0.000042 0.387645 -0.002378 9 C 0.093276 -0.055822 -0.010553 -0.021002 -0.018451 0.000218 10 C -0.055771 -0.052650 0.001084 -0.006382 -0.055810 0.000010 11 H -0.010541 0.001085 -0.000292 -0.000564 0.000187 -0.000016 12 H -0.021027 -0.006396 -0.000564 0.000959 0.000461 0.000397 13 C -0.018446 -0.055850 0.000187 0.000460 0.093353 0.000216 14 H 0.000219 0.000009 -0.000016 0.000396 0.000215 0.000004 15 H 0.000461 -0.006402 -0.000011 -0.000005 -0.021039 0.000399 16 H 0.000187 0.001084 0.000000 -0.000011 -0.010542 -0.000016 7 8 9 10 11 12 1 C 0.000555 0.003384 0.093276 -0.055771 -0.010541 -0.021027 2 C -0.049745 -0.044468 -0.055822 -0.052650 0.001085 -0.006396 3 H -0.000042 -0.000062 -0.010553 0.001084 -0.000292 -0.000564 4 H 0.001854 -0.000042 -0.021002 -0.006382 -0.000564 0.000959 5 C 0.397083 0.387645 -0.018451 -0.055810 0.000187 0.000461 6 H 0.002275 -0.002378 0.000218 0.000010 -0.000016 0.000397 7 H 0.474393 -0.024076 0.000461 -0.006387 -0.000011 -0.000005 8 H -0.024076 0.471732 0.000187 0.001084 0.000000 -0.000011 9 C 0.000461 0.000187 5.373177 0.438473 0.387634 0.397089 10 C -0.006387 0.001084 0.438473 5.303718 -0.044503 -0.049699 11 H -0.000011 0.000000 0.387634 -0.044503 0.471809 -0.024079 12 H -0.000005 -0.000011 0.397089 -0.049699 -0.024079 0.474377 13 C -0.021000 -0.010562 -0.112866 0.438402 0.003388 0.000554 14 H 0.000397 -0.000016 -0.042362 0.407701 -0.002379 0.002272 15 H 0.000960 -0.000563 0.000556 -0.049710 -0.000042 0.001853 16 H -0.000562 -0.000292 0.003387 -0.044489 -0.000062 -0.000042 13 14 15 16 1 C -0.018446 0.000219 0.000461 0.000187 2 C -0.055850 0.000009 -0.006402 0.001084 3 H 0.000187 -0.000016 -0.000011 0.000000 4 H 0.000460 0.000396 -0.000005 -0.000011 5 C 0.093353 0.000215 -0.021039 -0.010542 6 H 0.000216 0.000004 0.000399 -0.000016 7 H -0.021000 0.000397 0.000960 -0.000562 8 H -0.010562 -0.000016 -0.000563 -0.000292 9 C -0.112866 -0.042362 0.000556 0.003387 10 C 0.438402 0.407701 -0.049710 -0.044489 11 H 0.003388 -0.002379 -0.000042 -0.000062 12 H 0.000554 0.002272 0.001853 -0.000042 13 C 5.373218 -0.042373 0.397085 0.387639 14 H -0.042373 0.468690 0.002273 -0.002378 15 H 0.397085 0.002273 0.474408 -0.024081 16 H 0.387639 -0.002378 -0.024081 0.471780 Mulliken atomic charges: 1 1 C -0.433415 2 C -0.225015 3 H 0.218417 4 H 0.223858 5 C -0.433432 6 H 0.207328 7 H 0.223848 8 H 0.218438 9 C -0.433402 10 C -0.225072 11 H 0.218386 12 H 0.223860 13 C -0.433405 14 H 0.207349 15 H 0.223857 16 H 0.218399 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008860 2 C -0.017686 5 C 0.008854 9 C 0.008844 10 C -0.017723 13 C 0.008850 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.8807 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3736 YY= -35.6426 ZZ= -36.8771 XY= 0.0024 XZ= -2.0272 YZ= 0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4092 YY= 3.3218 ZZ= 2.0873 XY= 0.0024 XZ= -2.0272 YZ= 0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0046 YYY= 0.0033 ZZZ= -0.0001 XYY= -0.0009 XXY= 0.0028 XXZ= -0.0053 XZZ= -0.0016 YZZ= -0.0024 YYZ= 0.0014 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6267 YYYY= -308.2294 ZZZZ= -86.4919 XXXY= 0.0175 XXXZ= -13.2477 YYYX= 0.0054 YYYZ= 0.0044 ZZZX= -2.6569 ZZZY= 0.0010 XXYY= -111.4810 XXZZ= -73.4620 YYZZ= -68.8229 XXYZ= 0.0004 YYXZ= -4.0266 ZZXY= 0.0002 N-N= 2.317611893351D+02 E-N=-1.001863289605D+03 KE= 2.312268481826D+02 1|1|UNPC-CHWS-LAP70|FTS|RHF|3-21G|C6H10|AHL10|26-Nov-2012|0||# opt=(ca lcfc,ts,noeigen) freq hf/3-21g geom=connectivity||chair_ts(berny)_OPT+ FREQ_ahl10||0,1|C,-0.2376261866,0.5405912053,0.012630216|C,-1.42582630 86,1.220494537,0.2490964053|H,0.6960820604,1.0518160967,0.1694620127|H ,-0.1941731261,-0.5136977226,0.2140458541|C,-2.6491136923,0.6060631521 ,0.0123706049|H,-1.3966588835,2.2951079487,0.2915406875|H,-2.749431984 4,-0.444349894,0.2136662639|H,-3.5538679975,1.1668654872,0.1692615676| C,-0.2416890651,0.3863169029,-2.0018474223|C,-1.4651335735,-0.22786242 59,-2.238861509|H,0.6627592128,-0.1750347482,-2.1587861859|H,-0.140778 3314,1.4367448744,-2.2030024696|C,-2.6531023047,0.4524354726,-2.002048 308|H,-1.4946256311,-1.3024405307,-2.2818399822|H,-2.696072328,1.50687 07954,-2.2028886033|H,-3.5869680705,-0.0582474409,-2.1596056718||Versi on=EM64W-G09RevC.01|State=1-A|HF=-231.6193224|RMSD=8.231e-009|RMSF=2.2 70e-005|Dipole=-0.0000663,0.0000286,0.0000556|Quadrupole=2.4692625,1.8 876496,-4.3569121,-0.015944,-0.0137782,-0.5384614|PG=C01 [X(C6H10)]||@ I FIND THAT THE THREE TRULY GREAT TIMES FOR THINKING THOUGHTS ARE WHEN I AM STANDING IN THE SHOWER, SITTING ON THE JOHN, OR WALKING. -- COLIN FLETCHER Job cpu time: 0 days 0 hours 1 minutes 13.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 26 17:43:26 2012. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\ahl10\Desktop\3rd year mod3\Cope rearrangement\chair_ts(berny)_OPT+FREQ_ahl10.chk ------------------------------ chair_ts(berny)_OPT+FREQ_ahl10 ------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.2376261866,0.5405912053,0.012630216 C,0,-1.4258263086,1.220494537,0.2490964053 H,0,0.6960820604,1.0518160967,0.1694620127 H,0,-0.1941731261,-0.5136977226,0.2140458541 C,0,-2.6491136923,0.6060631521,0.0123706049 H,0,-1.3966588835,2.2951079487,0.2915406875 H,0,-2.7494319844,-0.444349894,0.2136662639 H,0,-3.5538679975,1.1668654872,0.1692615676 C,0,-0.2416890651,0.3863169029,-2.0018474223 C,0,-1.4651335735,-0.2278624259,-2.238861509 H,0,0.6627592128,-0.1750347482,-2.1587861859 H,0,-0.1407783314,1.4367448744,-2.2030024696 C,0,-2.6531023047,0.4524354726,-2.002048308 H,0,-1.4946256311,-1.3024405307,-2.2818399822 H,0,-2.696072328,1.5068707954,-2.2028886033 H,0,-3.5869680705,-0.0582474409,-2.1596056718 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3892 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.076 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0742 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.0204 calculate D2E/DX2 analytically ! ! R5 R(1,10) 2.677 calculate D2E/DX2 analytically ! ! R6 R(1,11) 2.4572 calculate D2E/DX2 analytically ! ! R7 R(1,12) 2.392 calculate D2E/DX2 analytically ! ! R8 R(2,5) 1.3892 calculate D2E/DX2 analytically ! ! R9 R(2,6) 1.0758 calculate D2E/DX2 analytically ! ! R10 R(2,9) 2.6767 calculate D2E/DX2 analytically ! ! R11 R(2,10) 2.8791 calculate D2E/DX2 analytically ! ! R12 R(2,12) 2.7769 calculate D2E/DX2 analytically ! ! R13 R(2,13) 2.6765 calculate D2E/DX2 analytically ! ! R14 R(2,15) 2.7763 calculate D2E/DX2 analytically ! ! R15 R(3,9) 2.457 calculate D2E/DX2 analytically ! ! R16 R(4,9) 2.3922 calculate D2E/DX2 analytically ! ! R17 R(4,10) 2.7774 calculate D2E/DX2 analytically ! ! R18 R(5,7) 1.0742 calculate D2E/DX2 analytically ! ! R19 R(5,8) 1.076 calculate D2E/DX2 analytically ! ! R20 R(5,10) 2.6768 calculate D2E/DX2 analytically ! ! R21 R(5,13) 2.0203 calculate D2E/DX2 analytically ! ! R22 R(5,15) 2.3919 calculate D2E/DX2 analytically ! ! R23 R(5,16) 2.4573 calculate D2E/DX2 analytically ! ! R24 R(7,10) 2.7769 calculate D2E/DX2 analytically ! ! R25 R(7,13) 2.3923 calculate D2E/DX2 analytically ! ! R26 R(8,13) 2.4569 calculate D2E/DX2 analytically ! ! R27 R(9,10) 1.3893 calculate D2E/DX2 analytically ! ! R28 R(9,11) 1.076 calculate D2E/DX2 analytically ! ! R29 R(9,12) 1.0743 calculate D2E/DX2 analytically ! ! R30 R(10,13) 1.3893 calculate D2E/DX2 analytically ! ! R31 R(10,14) 1.0758 calculate D2E/DX2 analytically ! ! R32 R(13,15) 1.0743 calculate D2E/DX2 analytically ! ! R33 R(13,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.0027 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.8815 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 127.3258 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 113.8202 calculate D2E/DX2 analytically ! ! A5 A(3,1,10) 131.0616 calculate D2E/DX2 analytically ! ! A6 A(3,1,11) 87.0883 calculate D2E/DX2 analytically ! ! A7 A(3,1,12) 85.519 calculate D2E/DX2 analytically ! ! A8 A(4,1,11) 82.2437 calculate D2E/DX2 analytically ! ! A9 A(4,1,12) 122.6654 calculate D2E/DX2 analytically ! ! A10 A(10,1,11) 48.7914 calculate D2E/DX2 analytically ! ! A11 A(10,1,12) 49.2372 calculate D2E/DX2 analytically ! ! A12 A(11,1,12) 43.5916 calculate D2E/DX2 analytically ! ! A13 A(1,2,5) 120.5079 calculate D2E/DX2 analytically ! ! A14 A(1,2,6) 118.1883 calculate D2E/DX2 analytically ! ! A15 A(1,2,13) 96.2332 calculate D2E/DX2 analytically ! ! A16 A(1,2,15) 106.9463 calculate D2E/DX2 analytically ! ! A17 A(5,2,6) 118.188 calculate D2E/DX2 analytically ! ! A18 A(5,2,9) 96.2237 calculate D2E/DX2 analytically ! ! A19 A(5,2,12) 106.9455 calculate D2E/DX2 analytically ! ! A20 A(6,2,9) 109.4187 calculate D2E/DX2 analytically ! ! A21 A(6,2,10) 122.4759 calculate D2E/DX2 analytically ! ! A22 A(6,2,12) 86.8187 calculate D2E/DX2 analytically ! ! A23 A(6,2,13) 109.4051 calculate D2E/DX2 analytically ! ! A24 A(6,2,15) 86.8021 calculate D2E/DX2 analytically ! ! A25 A(9,2,13) 53.568 calculate D2E/DX2 analytically ! ! A26 A(9,2,15) 59.4591 calculate D2E/DX2 analytically ! ! A27 A(10,2,12) 44.1443 calculate D2E/DX2 analytically ! ! A28 A(10,2,15) 44.1468 calculate D2E/DX2 analytically ! ! A29 A(12,2,13) 59.4584 calculate D2E/DX2 analytically ! ! A30 A(12,2,15) 54.8163 calculate D2E/DX2 analytically ! ! A31 A(2,5,7) 118.8669 calculate D2E/DX2 analytically ! ! A32 A(2,5,8) 119.0166 calculate D2E/DX2 analytically ! ! A33 A(2,5,16) 127.3186 calculate D2E/DX2 analytically ! ! A34 A(7,5,8) 113.8164 calculate D2E/DX2 analytically ! ! A35 A(7,5,15) 122.6825 calculate D2E/DX2 analytically ! ! A36 A(7,5,16) 82.2783 calculate D2E/DX2 analytically ! ! A37 A(8,5,10) 131.0668 calculate D2E/DX2 analytically ! ! A38 A(8,5,15) 85.5405 calculate D2E/DX2 analytically ! ! A39 A(8,5,16) 87.0685 calculate D2E/DX2 analytically ! ! A40 A(10,5,15) 49.2391 calculate D2E/DX2 analytically ! ! A41 A(10,5,16) 48.7939 calculate D2E/DX2 analytically ! ! A42 A(15,5,16) 43.5893 calculate D2E/DX2 analytically ! ! A43 A(2,9,3) 48.7978 calculate D2E/DX2 analytically ! ! A44 A(2,9,4) 49.237 calculate D2E/DX2 analytically ! ! A45 A(2,9,11) 131.0786 calculate D2E/DX2 analytically ! ! A46 A(3,9,4) 43.5913 calculate D2E/DX2 analytically ! ! A47 A(3,9,10) 127.3442 calculate D2E/DX2 analytically ! ! A48 A(3,9,11) 87.0985 calculate D2E/DX2 analytically ! ! A49 A(3,9,12) 82.2284 calculate D2E/DX2 analytically ! ! A50 A(4,9,11) 85.5337 calculate D2E/DX2 analytically ! ! A51 A(4,9,12) 122.6476 calculate D2E/DX2 analytically ! ! A52 A(10,9,11) 118.9926 calculate D2E/DX2 analytically ! ! A53 A(10,9,12) 118.884 calculate D2E/DX2 analytically ! ! A54 A(11,9,12) 113.8196 calculate D2E/DX2 analytically ! ! A55 A(1,10,5) 53.5628 calculate D2E/DX2 analytically ! ! A56 A(1,10,7) 59.446 calculate D2E/DX2 analytically ! ! A57 A(1,10,13) 96.2094 calculate D2E/DX2 analytically ! ! A58 A(1,10,14) 109.444 calculate D2E/DX2 analytically ! ! A59 A(2,10,4) 44.1379 calculate D2E/DX2 analytically ! ! A60 A(2,10,7) 44.1376 calculate D2E/DX2 analytically ! ! A61 A(2,10,14) 122.5044 calculate D2E/DX2 analytically ! ! A62 A(4,10,5) 59.4497 calculate D2E/DX2 analytically ! ! A63 A(4,10,7) 54.8029 calculate D2E/DX2 analytically ! ! A64 A(4,10,13) 106.9268 calculate D2E/DX2 analytically ! ! A65 A(4,10,14) 86.8489 calculate D2E/DX2 analytically ! ! A66 A(5,10,9) 96.2176 calculate D2E/DX2 analytically ! ! A67 A(5,10,14) 109.4293 calculate D2E/DX2 analytically ! ! A68 A(7,10,9) 106.922 calculate D2E/DX2 analytically ! ! A69 A(7,10,14) 86.832 calculate D2E/DX2 analytically ! ! A70 A(9,10,13) 120.4938 calculate D2E/DX2 analytically ! ! A71 A(9,10,14) 118.1972 calculate D2E/DX2 analytically ! ! A72 A(13,10,14) 118.1943 calculate D2E/DX2 analytically ! ! A73 A(2,13,7) 49.2345 calculate D2E/DX2 analytically ! ! A74 A(2,13,8) 48.804 calculate D2E/DX2 analytically ! ! A75 A(2,13,16) 131.0966 calculate D2E/DX2 analytically ! ! A76 A(7,13,8) 43.5897 calculate D2E/DX2 analytically ! ! A77 A(7,13,15) 122.65 calculate D2E/DX2 analytically ! ! A78 A(7,13,16) 85.5698 calculate D2E/DX2 analytically ! ! A79 A(8,13,10) 127.3387 calculate D2E/DX2 analytically ! ! A80 A(8,13,15) 82.2495 calculate D2E/DX2 analytically ! ! A81 A(8,13,16) 87.0893 calculate D2E/DX2 analytically ! ! A82 A(10,13,15) 118.8797 calculate D2E/DX2 analytically ! ! A83 A(10,13,16) 118.998 calculate D2E/DX2 analytically ! ! A84 A(15,13,16) 113.8143 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 177.7527 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 18.0623 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,13) 134.0214 calculate D2E/DX2 analytically ! ! D4 D(3,1,2,15) 113.6367 calculate D2E/DX2 analytically ! ! D5 D(4,1,2,5) -35.822 calculate D2E/DX2 analytically ! ! D6 D(4,1,2,6) 164.4876 calculate D2E/DX2 analytically ! ! D7 D(4,1,2,13) -79.5533 calculate D2E/DX2 analytically ! ! D8 D(4,1,2,15) -99.938 calculate D2E/DX2 analytically ! ! D9 D(11,1,2,5) 67.2855 calculate D2E/DX2 analytically ! ! D10 D(11,1,2,6) -92.4049 calculate D2E/DX2 analytically ! ! D11 D(11,1,2,13) 23.5542 calculate D2E/DX2 analytically ! ! D12 D(11,1,2,15) 3.1694 calculate D2E/DX2 analytically ! ! D13 D(3,1,10,5) -146.079 calculate D2E/DX2 analytically ! ! D14 D(3,1,10,7) -172.3726 calculate D2E/DX2 analytically ! ! D15 D(3,1,10,13) -123.4767 calculate D2E/DX2 analytically ! ! D16 D(3,1,10,14) 113.6758 calculate D2E/DX2 analytically ! ! D17 D(11,1,10,5) -177.6011 calculate D2E/DX2 analytically ! ! D18 D(11,1,10,7) 156.1054 calculate D2E/DX2 analytically ! ! D19 D(11,1,10,13) -154.9988 calculate D2E/DX2 analytically ! ! D20 D(11,1,10,14) 82.1537 calculate D2E/DX2 analytically ! ! D21 D(12,1,10,5) -118.6765 calculate D2E/DX2 analytically ! ! D22 D(12,1,10,7) -144.9701 calculate D2E/DX2 analytically ! ! D23 D(12,1,10,13) -96.0743 calculate D2E/DX2 analytically ! ! D24 D(12,1,10,14) 141.0783 calculate D2E/DX2 analytically ! ! D25 D(1,2,5,7) 35.81 calculate D2E/DX2 analytically ! ! D26 D(1,2,5,8) -177.7741 calculate D2E/DX2 analytically ! ! D27 D(1,2,5,16) -67.3293 calculate D2E/DX2 analytically ! ! D28 D(6,2,5,7) -164.4995 calculate D2E/DX2 analytically ! ! D29 D(6,2,5,8) -18.0836 calculate D2E/DX2 analytically ! ! D30 D(6,2,5,16) 92.3612 calculate D2E/DX2 analytically ! ! D31 D(9,2,5,7) 79.5315 calculate D2E/DX2 analytically ! ! D32 D(9,2,5,8) -134.0527 calculate D2E/DX2 analytically ! ! D33 D(9,2,5,16) -23.6078 calculate D2E/DX2 analytically ! ! D34 D(12,2,5,7) 99.907 calculate D2E/DX2 analytically ! ! D35 D(12,2,5,8) -113.6772 calculate D2E/DX2 analytically ! ! D36 D(12,2,5,16) -3.2324 calculate D2E/DX2 analytically ! ! D37 D(5,2,9,3) -154.9986 calculate D2E/DX2 analytically ! ! D38 D(5,2,9,4) -96.0775 calculate D2E/DX2 analytically ! ! D39 D(5,2,9,11) -123.4747 calculate D2E/DX2 analytically ! ! D40 D(6,2,9,3) 82.163 calculate D2E/DX2 analytically ! ! D41 D(6,2,9,4) 141.0841 calculate D2E/DX2 analytically ! ! D42 D(6,2,9,11) 113.6869 calculate D2E/DX2 analytically ! ! D43 D(13,2,9,3) -177.6038 calculate D2E/DX2 analytically ! ! D44 D(13,2,9,4) -118.6827 calculate D2E/DX2 analytically ! ! D45 D(13,2,9,11) -146.0799 calculate D2E/DX2 analytically ! ! D46 D(15,2,9,3) 156.1016 calculate D2E/DX2 analytically ! ! D47 D(15,2,9,4) -144.9773 calculate D2E/DX2 analytically ! ! D48 D(15,2,9,11) -172.3745 calculate D2E/DX2 analytically ! ! D49 D(6,2,10,4) 138.6319 calculate D2E/DX2 analytically ! ! D50 D(6,2,10,7) -138.6352 calculate D2E/DX2 analytically ! ! D51 D(6,2,10,14) -179.9794 calculate D2E/DX2 analytically ! ! D52 D(12,2,10,4) 97.2424 calculate D2E/DX2 analytically ! ! D53 D(12,2,10,7) 179.9753 calculate D2E/DX2 analytically ! ! D54 D(12,2,10,14) 138.631 calculate D2E/DX2 analytically ! ! D55 D(15,2,10,4) 179.9841 calculate D2E/DX2 analytically ! ! D56 D(15,2,10,7) -97.283 calculate D2E/DX2 analytically ! ! D57 D(15,2,10,14) -138.6273 calculate D2E/DX2 analytically ! ! D58 D(9,2,12,1) -51.7551 calculate D2E/DX2 analytically ! ! D59 D(1,2,13,7) 96.063 calculate D2E/DX2 analytically ! ! D60 D(1,2,13,8) 154.9801 calculate D2E/DX2 analytically ! ! D61 D(1,2,13,16) 123.524 calculate D2E/DX2 analytically ! ! D62 D(6,2,13,7) -141.0984 calculate D2E/DX2 analytically ! ! D63 D(6,2,13,8) -82.1814 calculate D2E/DX2 analytically ! ! D64 D(6,2,13,16) -113.6374 calculate D2E/DX2 analytically ! ! D65 D(9,2,13,7) 118.642 calculate D2E/DX2 analytically ! ! D66 D(9,2,13,8) 177.5591 calculate D2E/DX2 analytically ! ! D67 D(9,2,13,16) 146.103 calculate D2E/DX2 analytically ! ! D68 D(12,2,13,7) 144.9324 calculate D2E/DX2 analytically ! ! D69 D(12,2,13,8) -156.1505 calculate D2E/DX2 analytically ! ! D70 D(12,2,13,16) 172.3934 calculate D2E/DX2 analytically ! ! D71 D(1,4,9,10) -116.2559 calculate D2E/DX2 analytically ! ! D72 D(8,5,10,1) 146.1092 calculate D2E/DX2 analytically ! ! D73 D(8,5,10,4) 172.3972 calculate D2E/DX2 analytically ! ! D74 D(8,5,10,9) 123.5334 calculate D2E/DX2 analytically ! ! D75 D(8,5,10,14) -113.617 calculate D2E/DX2 analytically ! ! D76 D(15,5,10,1) 118.6373 calculate D2E/DX2 analytically ! ! D77 D(15,5,10,4) 144.9252 calculate D2E/DX2 analytically ! ! D78 D(15,5,10,9) 96.0615 calculate D2E/DX2 analytically ! ! D79 D(15,5,10,14) -141.089 calculate D2E/DX2 analytically ! ! D80 D(16,5,10,1) 177.5564 calculate D2E/DX2 analytically ! ! D81 D(16,5,10,4) -156.1557 calculate D2E/DX2 analytically ! ! D82 D(16,5,10,9) 154.9806 calculate D2E/DX2 analytically ! ! D83 D(16,5,10,14) -82.1699 calculate D2E/DX2 analytically ! ! D84 D(13,5,15,2) -116.2853 calculate D2E/DX2 analytically ! ! D85 D(5,7,10,13) -51.7056 calculate D2E/DX2 analytically ! ! D86 D(3,9,10,5) 23.5535 calculate D2E/DX2 analytically ! ! D87 D(3,9,10,7) 3.1714 calculate D2E/DX2 analytically ! ! D88 D(3,9,10,13) 67.2675 calculate D2E/DX2 analytically ! ! D89 D(3,9,10,14) -92.4279 calculate D2E/DX2 analytically ! ! D90 D(11,9,10,5) 134.0422 calculate D2E/DX2 analytically ! ! D91 D(11,9,10,7) 113.6601 calculate D2E/DX2 analytically ! ! D92 D(11,9,10,13) 177.7563 calculate D2E/DX2 analytically ! ! D93 D(11,9,10,14) 18.0609 calculate D2E/DX2 analytically ! ! D94 D(12,9,10,5) -79.5478 calculate D2E/DX2 analytically ! ! D95 D(12,9,10,7) -99.9299 calculate D2E/DX2 analytically ! ! D96 D(12,9,10,13) -35.8337 calculate D2E/DX2 analytically ! ! D97 D(12,9,10,14) 164.4709 calculate D2E/DX2 analytically ! ! D98 D(1,10,13,8) -23.6094 calculate D2E/DX2 analytically ! ! D99 D(1,10,13,15) 79.5146 calculate D2E/DX2 analytically ! ! D100 D(1,10,13,16) -134.0847 calculate D2E/DX2 analytically ! ! D101 D(4,10,13,8) -3.2381 calculate D2E/DX2 analytically ! ! D102 D(4,10,13,15) 99.8858 calculate D2E/DX2 analytically ! ! D103 D(4,10,13,16) -113.7135 calculate D2E/DX2 analytically ! ! D104 D(9,10,13,8) -67.3129 calculate D2E/DX2 analytically ! ! D105 D(9,10,13,15) 35.811 calculate D2E/DX2 analytically ! ! D106 D(9,10,13,16) -177.7883 calculate D2E/DX2 analytically ! ! D107 D(14,10,13,8) 92.3831 calculate D2E/DX2 analytically ! ! D108 D(14,10,13,15) -164.493 calculate D2E/DX2 analytically ! ! D109 D(14,10,13,16) -18.0923 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.237626 0.540591 0.012630 2 6 0 -1.425826 1.220495 0.249096 3 1 0 0.696082 1.051816 0.169462 4 1 0 -0.194173 -0.513698 0.214046 5 6 0 -2.649114 0.606063 0.012371 6 1 0 -1.396659 2.295108 0.291541 7 1 0 -2.749432 -0.444350 0.213666 8 1 0 -3.553868 1.166865 0.169262 9 6 0 -0.241689 0.386317 -2.001847 10 6 0 -1.465134 -0.227862 -2.238862 11 1 0 0.662759 -0.175035 -2.158786 12 1 0 -0.140778 1.436745 -2.203002 13 6 0 -2.653102 0.452435 -2.002048 14 1 0 -1.494626 -1.302441 -2.281840 15 1 0 -2.696072 1.506871 -2.202889 16 1 0 -3.586968 -0.058247 -2.159606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389246 0.000000 3 H 1.075992 2.130091 0.000000 4 H 1.074235 2.127351 1.801493 0.000000 5 C 2.412376 1.389243 3.378418 2.705785 0.000000 6 H 2.121197 1.075847 2.437261 3.056365 2.121191 7 H 2.705493 2.127180 3.756599 2.556200 1.074221 8 H 3.378493 2.130214 4.251507 3.756840 1.075962 9 C 2.020380 2.676711 2.457008 2.392168 3.146594 10 C 2.677034 2.879100 3.479720 2.777372 2.676805 11 H 2.457206 3.479596 2.631922 2.545458 4.036402 12 H 2.391966 2.776851 2.545013 3.106316 3.448138 13 C 3.146621 2.676523 4.036304 3.448307 2.020272 14 H 3.200220 3.574293 4.043588 2.922796 3.199786 15 H 3.447634 2.776287 4.164353 4.022906 2.391868 16 H 4.036745 3.479592 5.000132 4.165659 2.457308 6 7 8 9 10 6 H 0.000000 7 H 3.056254 0.000000 8 H 2.437506 1.801417 0.000000 9 C 3.199542 3.447794 4.036521 0.000000 10 C 3.573934 2.776901 3.479531 1.389319 0.000000 11 H 4.043131 4.164626 5.000045 1.075998 2.130054 12 H 2.921775 4.022919 4.165291 1.074265 2.127468 13 C 3.199163 2.392257 2.456904 2.412320 1.389300 14 H 4.424279 2.922056 4.043000 2.121355 1.075842 15 H 2.920954 3.106420 2.545292 2.705560 2.127394 16 H 4.042753 2.546166 2.631657 3.378375 2.130078 11 12 13 14 15 11 H 0.000000 12 H 1.801516 0.000000 13 C 3.378346 2.705738 0.000000 14 H 2.437313 3.056510 2.121307 0.000000 15 H 3.756661 2.556256 1.074252 3.056458 0.000000 16 H 4.251332 3.756742 1.075977 2.437387 1.801434 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977406 -1.205981 -0.256636 2 6 0 -1.412433 0.000406 0.277579 3 1 0 -1.301279 -2.125333 0.199057 4 1 0 -0.823327 -1.278232 -1.317306 5 6 0 -0.976681 1.206395 -0.256939 6 1 0 -1.804257 0.000653 1.279537 7 1 0 -0.822451 1.277967 -1.317619 8 1 0 -1.300133 2.126174 0.198122 9 6 0 0.976694 -1.206413 0.256616 10 6 0 1.412638 -0.000260 -0.277573 11 1 0 1.300374 -2.125901 -0.198956 12 1 0 0.822321 -1.278577 1.317279 13 6 0 0.977152 1.205907 0.256907 14 1 0 1.804958 -0.000182 -1.279331 15 1 0 0.822477 1.277679 1.317540 16 1 0 1.301534 2.125431 -0.198041 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907779 4.0338289 2.4716720 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 231.7611893351 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\ahl10\Desktop\3rd year mod3\Cope rearrangement\chair_ts(berny)_OPT+FREQ_ahl10.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) = -231.619322411 A.U. after 1 cycles Convg = 0.1860D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652463. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 6.50D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 7.11D-05 3.26D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.66D-08 6.66D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.57D-10 5.55D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 3.02D-11 1.85D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.88D-12 4.26D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.61D-14 7.70D-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= 3.78D-03 1.73D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.82D-05 2.01D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.71D-07 9.28D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-09 6.99D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.13D-12 5.58D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.72D-14 2.89D-08. Inverted reduced A of dimension 297 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.16999 -11.16991 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03224 -0.95524 -0.87202 Alpha occ. eigenvalues -- -0.76461 -0.74764 -0.65470 -0.63082 -0.60684 Alpha occ. eigenvalues -- -0.57222 -0.52886 -0.50795 -0.50753 -0.50297 Alpha occ. eigenvalues -- -0.47901 -0.33713 -0.28104 Alpha virt. eigenvalues -- 0.14411 0.20681 0.28002 0.28799 0.30970 Alpha virt. eigenvalues -- 0.32786 0.33096 0.34114 0.37755 0.38024 Alpha virt. eigenvalues -- 0.38456 0.38823 0.41868 0.53026 0.53983 Alpha virt. eigenvalues -- 0.57307 0.57356 0.88001 0.88842 0.89373 Alpha virt. eigenvalues -- 0.93600 0.97946 0.98264 1.06954 1.07131 Alpha virt. eigenvalues -- 1.07493 1.09165 1.12135 1.14697 1.20026 Alpha virt. eigenvalues -- 1.26120 1.28950 1.29578 1.31544 1.33176 Alpha virt. eigenvalues -- 1.34294 1.38374 1.40630 1.41957 1.43380 Alpha virt. eigenvalues -- 1.45970 1.48849 1.61270 1.62730 1.67690 Alpha virt. eigenvalues -- 1.77728 1.95850 2.00053 2.28246 2.30810 Alpha virt. eigenvalues -- 2.75411 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373136 0.438476 0.387645 0.397083 -0.112840 -0.042383 2 C 0.438476 5.303807 -0.044497 -0.049715 0.438405 0.407692 3 H 0.387645 -0.044497 0.471774 -0.024075 0.003386 -0.002380 4 H 0.397083 -0.049715 -0.024075 0.474354 0.000555 0.002274 5 C -0.112840 0.438405 0.003386 0.000555 5.373210 -0.042386 6 H -0.042383 0.407692 -0.002380 0.002274 -0.042386 0.468745 7 H 0.000555 -0.049745 -0.000042 0.001854 0.397083 0.002275 8 H 0.003384 -0.044468 -0.000062 -0.000042 0.387645 -0.002378 9 C 0.093276 -0.055822 -0.010553 -0.021002 -0.018451 0.000218 10 C -0.055771 -0.052650 0.001084 -0.006382 -0.055810 0.000010 11 H -0.010541 0.001085 -0.000292 -0.000564 0.000187 -0.000016 12 H -0.021027 -0.006396 -0.000564 0.000959 0.000461 0.000397 13 C -0.018446 -0.055850 0.000187 0.000460 0.093353 0.000216 14 H 0.000219 0.000009 -0.000016 0.000396 0.000215 0.000004 15 H 0.000461 -0.006402 -0.000011 -0.000005 -0.021039 0.000399 16 H 0.000187 0.001084 0.000000 -0.000011 -0.010542 -0.000016 7 8 9 10 11 12 1 C 0.000555 0.003384 0.093276 -0.055771 -0.010541 -0.021027 2 C -0.049745 -0.044468 -0.055822 -0.052650 0.001085 -0.006396 3 H -0.000042 -0.000062 -0.010553 0.001084 -0.000292 -0.000564 4 H 0.001854 -0.000042 -0.021002 -0.006382 -0.000564 0.000959 5 C 0.397083 0.387645 -0.018451 -0.055810 0.000187 0.000461 6 H 0.002275 -0.002378 0.000218 0.000010 -0.000016 0.000397 7 H 0.474393 -0.024076 0.000461 -0.006387 -0.000011 -0.000005 8 H -0.024076 0.471732 0.000187 0.001084 0.000000 -0.000011 9 C 0.000461 0.000187 5.373177 0.438473 0.387634 0.397089 10 C -0.006387 0.001084 0.438473 5.303718 -0.044503 -0.049699 11 H -0.000011 0.000000 0.387634 -0.044503 0.471809 -0.024079 12 H -0.000005 -0.000011 0.397089 -0.049699 -0.024079 0.474377 13 C -0.021000 -0.010562 -0.112866 0.438402 0.003388 0.000554 14 H 0.000397 -0.000016 -0.042362 0.407701 -0.002379 0.002272 15 H 0.000960 -0.000563 0.000556 -0.049710 -0.000042 0.001853 16 H -0.000562 -0.000292 0.003387 -0.044489 -0.000062 -0.000042 13 14 15 16 1 C -0.018446 0.000219 0.000461 0.000187 2 C -0.055850 0.000009 -0.006402 0.001084 3 H 0.000187 -0.000016 -0.000011 0.000000 4 H 0.000460 0.000396 -0.000005 -0.000011 5 C 0.093353 0.000215 -0.021039 -0.010542 6 H 0.000216 0.000004 0.000399 -0.000016 7 H -0.021000 0.000397 0.000960 -0.000562 8 H -0.010562 -0.000016 -0.000563 -0.000292 9 C -0.112866 -0.042362 0.000556 0.003387 10 C 0.438402 0.407701 -0.049710 -0.044489 11 H 0.003388 -0.002379 -0.000042 -0.000062 12 H 0.000554 0.002272 0.001853 -0.000042 13 C 5.373218 -0.042373 0.397085 0.387639 14 H -0.042373 0.468690 0.002273 -0.002378 15 H 0.397085 0.002273 0.474408 -0.024081 16 H 0.387639 -0.002378 -0.024081 0.471780 Mulliken atomic charges: 1 1 C -0.433415 2 C -0.225015 3 H 0.218417 4 H 0.223858 5 C -0.433432 6 H 0.207328 7 H 0.223848 8 H 0.218438 9 C -0.433402 10 C -0.225072 11 H 0.218386 12 H 0.223860 13 C -0.433405 14 H 0.207349 15 H 0.223857 16 H 0.218398 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008860 2 C -0.017686 5 C 0.008854 9 C 0.008844 10 C -0.017723 13 C 0.008850 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.084177 2 C -0.212434 3 H 0.018023 4 H -0.009694 5 C 0.084133 6 H 0.027438 7 H -0.009723 8 H 0.018050 9 C 0.084242 10 C -0.212496 11 H 0.017987 12 H -0.009718 13 C 0.084285 14 H 0.027475 15 H -0.009740 16 H 0.017995 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092506 2 C -0.184996 3 H 0.000000 4 H 0.000000 5 C 0.092460 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.092511 10 C -0.185020 11 H 0.000000 12 H 0.000000 13 C 0.092540 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8807 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3736 YY= -35.6426 ZZ= -36.8771 XY= 0.0024 XZ= -2.0272 YZ= 0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4092 YY= 3.3218 ZZ= 2.0873 XY= 0.0024 XZ= -2.0272 YZ= 0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0046 YYY= 0.0033 ZZZ= -0.0001 XYY= -0.0009 XXY= 0.0028 XXZ= -0.0053 XZZ= -0.0016 YZZ= -0.0024 YYZ= 0.0014 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6267 YYYY= -308.2294 ZZZZ= -86.4919 XXXY= 0.0175 XXXZ= -13.2477 YYYX= 0.0054 YYYZ= 0.0044 ZZZX= -2.6569 ZZZY= 0.0010 XXYY= -111.4810 XXZZ= -73.4620 YYZZ= -68.8229 XXYZ= 0.0004 YYXZ= -4.0266 ZZXY= 0.0002 N-N= 2.317611893351D+02 E-N=-1.001863289674D+03 KE= 2.312268482090D+02 Exact polarizability: 64.165 0.002 70.937 -5.807 0.002 49.759 Approx polarizability: 63.874 0.002 69.186 -7.403 0.002 45.872 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.9898 -3.7356 0.0003 0.0004 0.0004 0.3863 Low frequencies --- 2.0177 209.5138 396.0294 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -817.9898 209.5138 396.0294 Red. masses -- 9.8828 2.2189 6.7649 Frc consts -- 3.8960 0.0574 0.6251 IR Inten -- 5.8680 1.5739 0.0000 Raman Activ -- 0.0000 0.0000 16.8860 Depolar (P) -- 0.5052 0.6070 0.3842 Depolar (U) -- 0.6713 0.7555 0.5551 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 0.33 0.00 0.04 2 6 0.00 0.13 0.00 0.00 0.06 0.00 0.20 0.00 0.01 3 1 0.00 0.02 -0.04 -0.02 0.05 0.33 0.25 0.01 0.02 4 1 -0.20 -0.05 -0.05 -0.16 -0.20 0.15 0.16 -0.02 0.01 5 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 0.33 0.00 0.04 6 1 0.00 0.05 0.00 0.00 0.21 0.00 0.26 0.00 0.03 7 1 0.20 -0.05 0.05 0.16 -0.20 -0.15 0.16 0.02 0.01 8 1 0.00 0.02 0.04 0.02 0.05 -0.33 0.24 -0.01 0.02 9 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 -0.33 0.00 -0.04 10 6 0.00 0.13 0.00 0.00 0.06 0.00 -0.20 0.00 -0.01 11 1 0.00 0.02 0.04 0.02 0.05 -0.33 -0.25 0.01 -0.02 12 1 0.20 -0.05 0.05 0.16 -0.20 -0.15 -0.15 -0.02 -0.01 13 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 -0.33 0.00 -0.04 14 1 0.00 0.05 0.00 0.00 0.21 0.00 -0.26 0.00 -0.04 15 1 -0.20 -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 -- 419.2286 422.0169 497.0365 Red. masses -- 4.3764 1.9980 1.8038 Frc consts -- 0.4532 0.2097 0.2625 IR Inten -- 0.0001 6.3526 0.0000 Raman Activ -- 17.2150 0.0001 3.8808 Depolar (P) -- 0.7500 0.5785 0.5423 Depolar (U) -- 0.8571 0.7330 0.7033 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.17 0.04 -0.05 0.05 -0.06 0.00 0.09 -0.06 2 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 3 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 0.05 -0.04 -0.28 4 1 0.26 0.23 0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 5 6 -0.20 0.17 -0.04 -0.05 -0.05 -0.06 0.00 -0.09 -0.06 6 1 0.00 0.11 0.00 0.37 0.00 0.25 0.10 0.00 0.15 7 1 -0.26 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 0.20 -0.17 0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 10 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 11 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 12 1 0.26 -0.23 0.04 -0.18 -0.24 -0.09 -0.02 0.36 0.08 13 6 -0.20 -0.17 -0.04 -0.05 0.05 -0.06 0.00 -0.09 0.06 14 1 0.00 -0.11 0.00 0.37 0.00 0.25 -0.10 0.00 -0.15 15 1 -0.25 -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 -- 528.1155 574.8519 876.1599 Red. masses -- 1.5773 2.6376 1.5963 Frc consts -- 0.2592 0.5135 0.7220 IR Inten -- 1.2913 0.0000 166.9757 Raman Activ -- 0.0002 36.2194 0.2769 Depolar (P) -- 0.7282 0.7495 0.7216 Depolar (U) -- 0.8427 0.8568 0.8383 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 -0.04 -0.02 0.00 2 6 0.10 0.00 -0.05 0.22 0.00 -0.02 0.13 0.00 0.01 3 1 0.00 0.03 0.24 -0.06 0.01 0.02 -0.30 0.03 -0.08 4 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 0.11 0.02 0.02 5 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 -0.04 0.02 0.00 6 1 0.36 0.00 0.06 0.58 0.00 0.13 -0.25 0.00 -0.15 7 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 0.11 -0.02 0.02 8 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 -0.30 -0.03 -0.08 9 6 -0.05 0.07 0.00 0.06 -0.05 0.09 -0.04 0.03 0.01 10 6 0.10 0.00 -0.05 -0.22 0.00 0.02 0.17 0.00 0.02 11 1 0.00 -0.03 0.24 0.06 0.01 -0.02 -0.41 -0.02 -0.14 12 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 0.16 -0.04 0.04 13 6 -0.05 -0.07 0.00 0.06 0.05 0.09 -0.04 -0.03 0.01 14 1 0.36 0.00 0.06 -0.58 0.00 -0.13 -0.40 0.00 -0.20 15 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 0.16 0.04 0.04 16 1 0.00 0.03 0.24 0.06 -0.01 -0.02 -0.41 0.02 -0.14 10 11 12 A A A Frequencies -- 876.6129 905.2742 909.6720 Red. masses -- 1.3965 1.1816 1.1448 Frc consts -- 0.6323 0.5705 0.5581 IR Inten -- 4.8751 30.2153 0.0031 Raman Activ -- 9.4769 0.0001 0.7404 Depolar (P) -- 0.7222 0.7463 0.7500 Depolar (U) -- 0.8387 0.8547 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.02 -0.02 -0.04 -0.01 -0.02 -0.03 0.04 2 6 0.13 0.00 0.05 0.00 0.06 0.00 0.00 -0.02 0.00 3 1 -0.36 -0.01 -0.17 -0.42 0.02 -0.16 -0.21 -0.11 -0.26 4 1 0.16 0.06 0.04 -0.18 0.03 -0.05 0.29 0.20 0.07 5 6 -0.01 0.04 0.02 0.02 -0.04 0.01 0.02 -0.03 -0.04 6 1 -0.46 0.00 -0.19 0.00 0.11 0.00 0.00 0.06 0.00 7 1 0.16 -0.06 0.04 0.18 0.03 0.05 -0.29 0.20 -0.07 8 1 -0.36 0.01 -0.17 0.42 0.02 0.16 0.21 -0.11 0.26 9 6 0.00 -0.03 -0.02 0.02 -0.04 0.01 -0.02 0.03 0.04 10 6 -0.08 0.00 -0.05 0.00 0.06 0.00 0.00 0.02 0.00 11 1 0.25 -0.02 0.14 0.42 0.02 0.17 -0.20 0.11 -0.25 12 1 -0.11 0.05 -0.03 0.18 0.03 0.05 0.29 -0.20 0.07 13 6 0.00 0.03 -0.02 -0.02 -0.04 -0.01 0.02 0.03 -0.04 14 1 0.36 0.00 0.13 0.00 0.11 0.00 0.00 -0.06 0.00 15 1 -0.11 -0.05 -0.03 -0.18 0.03 -0.05 -0.29 -0.19 -0.07 16 1 0.25 0.02 0.14 -0.42 0.02 -0.17 0.20 0.11 0.25 13 14 15 A A A Frequencies -- 1019.1722 1087.1460 1097.1177 Red. masses -- 1.2974 1.9469 1.2731 Frc consts -- 0.7940 1.3557 0.9029 IR Inten -- 3.4750 0.0004 38.3846 Raman Activ -- 0.0000 36.4474 0.0003 Depolar (P) -- 0.1452 0.1283 0.0652 Depolar (U) -- 0.2536 0.2274 0.1224 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.08 -0.03 0.12 -0.02 -0.01 -0.06 0.02 2 6 0.00 -0.02 0.00 0.10 0.00 0.00 -0.04 0.00 -0.03 3 1 -0.01 -0.15 -0.22 0.14 0.22 0.28 -0.12 -0.14 -0.20 4 1 0.24 0.29 0.10 0.03 -0.09 0.01 0.25 0.08 0.05 5 6 0.00 -0.01 -0.08 -0.03 -0.12 -0.02 -0.01 0.06 0.02 6 1 0.00 0.20 0.00 -0.33 0.00 -0.18 0.42 0.00 0.16 7 1 -0.24 0.29 -0.10 0.03 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 -0.01 -0.08 0.03 0.12 0.02 -0.01 0.06 0.02 10 6 0.00 -0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 -0.03 11 1 0.01 -0.15 0.23 -0.14 0.22 -0.28 -0.12 0.14 -0.20 12 1 -0.24 0.29 -0.10 -0.02 -0.09 -0.01 0.25 -0.08 0.05 13 6 0.00 -0.01 0.08 0.03 -0.12 0.02 -0.01 -0.06 0.02 14 1 0.00 0.20 0.00 0.33 0.00 0.19 0.42 0.00 0.16 15 1 0.24 0.29 0.10 -0.02 0.09 -0.01 0.24 0.08 0.05 16 1 -0.02 -0.15 -0.23 -0.14 -0.22 -0.28 -0.12 -0.14 -0.20 16 17 18 A A A Frequencies -- 1107.4549 1135.3361 1137.3612 Red. masses -- 1.0524 1.7032 1.0262 Frc consts -- 0.7605 1.2935 0.7821 IR Inten -- 0.0001 4.2834 2.7765 Raman Activ -- 3.5618 0.0000 0.0000 Depolar (P) -- 0.7500 0.4410 0.7426 Depolar (U) -- 0.8571 0.6121 0.8523 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.03 -0.02 -0.11 -0.02 -0.01 -0.01 -0.01 2 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 3 1 -0.26 0.16 0.10 0.31 -0.26 -0.09 0.24 -0.12 -0.06 4 1 0.23 -0.25 0.02 -0.04 0.02 -0.04 -0.35 0.18 -0.08 5 6 -0.01 0.01 0.03 -0.02 0.11 -0.02 0.01 -0.01 0.01 6 1 0.00 -0.26 0.00 -0.32 0.00 -0.06 0.00 0.16 0.00 7 1 -0.23 -0.25 -0.02 -0.04 -0.02 -0.04 0.35 0.18 0.08 8 1 0.26 0.16 -0.10 0.32 0.27 -0.10 -0.23 -0.12 0.05 9 6 0.01 -0.01 -0.03 -0.02 0.11 -0.02 0.01 -0.01 0.01 10 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 11 1 -0.26 -0.16 0.10 0.32 0.27 -0.10 -0.24 -0.12 0.05 12 1 0.23 0.25 0.02 -0.04 -0.02 -0.04 0.35 0.18 0.08 13 6 -0.01 -0.01 0.03 -0.02 -0.11 -0.02 -0.02 -0.01 -0.01 14 1 0.00 0.26 0.00 -0.32 0.00 -0.06 0.00 0.16 0.00 15 1 -0.23 0.25 -0.02 -0.04 0.02 -0.04 -0.35 0.18 -0.08 16 1 0.26 -0.16 -0.10 0.31 -0.26 -0.09 0.24 -0.12 -0.06 19 20 21 A A A Frequencies -- 1164.9404 1222.0024 1247.4148 Red. masses -- 1.2574 1.1709 1.2330 Frc consts -- 1.0054 1.0302 1.1304 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9849 12.6361 7.7090 Depolar (P) -- 0.6646 0.0866 0.7500 Depolar (U) -- 0.7985 0.1594 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 -0.02 -0.03 0.03 0.04 -0.07 0.01 -0.02 2 6 0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 3 1 0.40 -0.20 0.00 -0.04 0.02 0.01 0.34 -0.06 0.09 4 1 0.16 -0.01 0.01 0.43 0.03 0.12 0.33 -0.05 0.05 5 6 -0.03 0.06 -0.02 -0.03 -0.03 0.04 0.07 0.01 0.02 6 1 -0.20 0.00 -0.04 0.28 0.00 0.07 0.00 -0.01 0.00 7 1 0.16 0.01 0.01 0.43 -0.03 0.12 -0.33 -0.05 -0.05 8 1 0.40 0.20 0.00 -0.03 -0.02 0.01 -0.34 -0.06 -0.09 9 6 0.03 -0.06 0.02 0.03 0.03 -0.04 -0.07 -0.01 -0.02 10 6 -0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 11 1 -0.40 -0.20 0.00 0.04 0.02 -0.01 0.34 0.06 0.09 12 1 -0.16 -0.01 -0.01 -0.43 0.03 -0.12 0.33 0.05 0.05 13 6 0.03 0.06 0.02 0.03 -0.03 -0.04 0.07 -0.01 0.02 14 1 0.20 0.00 0.04 -0.28 0.00 -0.07 0.00 0.01 0.00 15 1 -0.16 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 -- 1267.2160 1367.8271 1391.5163 Red. masses -- 1.3422 1.4594 1.8717 Frc consts -- 1.2699 1.6087 2.1353 IR Inten -- 6.2094 2.9379 0.0000 Raman Activ -- 0.0001 0.0001 23.8898 Depolar (P) -- 0.1712 0.6021 0.2109 Depolar (U) -- 0.2924 0.7517 0.3484 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 2 6 -0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 0.14 3 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 4 1 -0.40 0.08 -0.06 0.19 -0.19 -0.02 0.19 -0.39 -0.03 5 6 0.07 0.04 0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 6 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 7 1 -0.40 -0.08 -0.06 -0.19 -0.19 0.02 0.19 0.39 -0.03 8 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 -0.12 -0.10 0.06 9 6 0.07 0.04 0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 10 6 -0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 -0.14 11 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 12 1 -0.40 -0.08 -0.07 -0.20 -0.19 0.02 -0.19 -0.39 0.03 13 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 14 1 -0.03 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 15 1 -0.40 0.08 -0.07 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 -- 1411.8596 1414.3923 1575.2234 Red. masses -- 1.3655 1.9617 1.4008 Frc consts -- 1.6037 2.3122 2.0479 IR Inten -- 0.0001 1.1706 4.9078 Raman Activ -- 26.1008 0.0026 0.0000 Depolar (P) -- 0.7500 0.7273 0.7429 Depolar (U) -- 0.8571 0.8421 0.8525 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 -0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 2 6 0.00 0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 3 1 -0.05 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 4 1 0.08 -0.20 -0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 5 6 -0.03 -0.05 0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 6 1 0.00 0.62 0.00 -0.03 -0.01 0.17 0.00 -0.50 0.00 7 1 -0.07 -0.19 0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 8 1 0.04 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 9 6 0.03 0.05 -0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 10 6 0.00 -0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 11 1 -0.05 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 12 1 0.07 0.20 -0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 13 6 -0.03 0.05 0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 14 1 0.00 -0.62 0.00 -0.03 0.01 0.17 0.00 -0.50 0.00 15 1 -0.07 0.19 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 -- 1605.9668 1677.7026 1679.4520 Red. masses -- 1.2441 1.4321 1.2231 Frc consts -- 1.8905 2.3749 2.0326 IR Inten -- 0.0000 0.1992 11.5240 Raman Activ -- 18.3077 0.0001 0.0004 Depolar (P) -- 0.7500 0.7357 0.7426 Depolar (U) -- 0.8571 0.8477 0.8523 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 -0.01 -0.07 -0.03 -0.01 0.06 0.03 2 6 0.00 -0.10 0.00 0.00 0.09 0.00 0.02 0.00 -0.02 3 1 -0.07 0.19 0.29 0.01 0.08 0.29 0.07 -0.15 -0.32 4 1 0.08 0.26 -0.02 0.11 0.34 -0.03 -0.07 -0.33 0.05 5 6 0.00 0.00 0.02 0.01 -0.07 0.03 -0.01 -0.06 0.03 6 1 0.00 0.30 0.00 0.00 -0.21 0.00 0.01 0.00 -0.03 7 1 -0.08 0.26 0.02 -0.11 0.34 0.03 -0.07 0.33 0.05 8 1 0.07 0.19 -0.29 -0.01 0.08 -0.29 0.07 0.15 -0.32 9 6 0.00 0.00 -0.02 0.01 -0.07 0.03 -0.01 -0.06 0.03 10 6 0.00 0.10 0.00 0.00 0.09 0.00 0.02 0.00 -0.02 11 1 -0.07 -0.19 0.29 -0.01 0.08 -0.29 0.07 0.15 -0.32 12 1 0.08 -0.26 -0.02 -0.11 0.34 0.03 -0.07 0.32 0.05 13 6 0.00 0.00 0.02 -0.01 -0.07 -0.03 -0.01 0.06 0.03 14 1 0.00 -0.30 0.00 0.00 -0.21 0.00 0.01 0.00 -0.03 15 1 -0.08 -0.26 0.01 0.11 0.34 -0.03 -0.07 -0.33 0.05 16 1 0.07 -0.19 -0.29 0.01 0.08 0.29 0.07 -0.15 -0.32 31 32 33 A A A Frequencies -- 1680.6987 1731.9665 3299.2287 Red. masses -- 1.2185 2.5165 1.0603 Frc consts -- 2.0280 4.4476 6.8002 IR Inten -- 0.0003 0.0000 18.2628 Raman Activ -- 18.7614 3.3221 2.0113 Depolar (P) -- 0.7470 0.7500 0.7362 Depolar (U) -- 0.8552 0.8571 0.8481 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.03 -0.02 0.12 0.03 -0.01 -0.03 -0.01 2 6 -0.02 0.00 0.02 0.00 -0.20 0.00 0.01 0.00 -0.02 3 1 -0.06 0.15 0.33 0.03 -0.02 -0.22 0.13 0.37 -0.19 4 1 0.07 0.32 -0.05 -0.04 -0.32 0.06 -0.05 0.01 0.31 5 6 0.01 0.06 -0.03 0.02 0.12 -0.03 0.00 0.02 -0.01 6 1 -0.02 0.00 0.03 0.00 0.34 0.00 -0.10 0.00 0.25 7 1 0.07 -0.32 -0.05 0.04 -0.32 -0.06 -0.03 -0.01 0.18 8 1 -0.06 -0.15 0.33 -0.03 -0.02 0.22 0.08 -0.25 -0.13 9 6 -0.01 -0.06 0.03 -0.02 -0.11 0.03 -0.01 0.04 -0.01 10 6 0.02 0.00 -0.02 0.00 0.20 0.00 0.01 0.00 -0.02 11 1 0.06 0.15 -0.33 0.03 0.02 -0.22 0.13 -0.38 -0.20 12 1 -0.07 0.32 0.05 -0.04 0.32 0.06 -0.05 -0.01 0.32 13 6 -0.01 0.06 0.03 0.02 -0.11 -0.03 0.00 -0.02 -0.01 14 1 0.02 0.00 -0.03 0.00 -0.34 0.00 -0.10 0.00 0.26 15 1 -0.07 -0.32 0.05 0.04 0.32 -0.06 -0.03 0.01 0.19 16 1 0.06 -0.15 -0.33 -0.03 0.02 0.22 0.09 0.25 -0.13 34 35 36 A A A Frequencies -- 3299.7435 3304.0495 3306.0913 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7932 6.8394 6.8076 IR Inten -- 0.7865 0.0853 42.0483 Raman Activ -- 46.6361 148.8328 0.2683 Depolar (P) -- 0.7499 0.2680 0.3531 Depolar (U) -- 0.8571 0.4227 0.5219 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 2 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 3 1 0.08 0.25 -0.13 0.11 0.31 -0.16 -0.11 -0.30 0.16 4 1 -0.04 0.01 0.26 -0.04 0.01 0.25 0.05 -0.02 -0.33 5 6 0.00 -0.04 0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 6 1 0.02 0.00 -0.05 -0.15 0.00 0.36 -0.01 0.00 0.02 7 1 0.06 0.02 -0.36 -0.04 -0.01 0.22 -0.06 -0.02 0.35 8 1 -0.13 0.37 0.19 0.10 -0.28 -0.15 0.11 -0.33 -0.17 9 6 0.00 0.02 -0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 10 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 11 1 0.09 -0.25 -0.13 -0.11 0.30 0.16 0.10 -0.29 -0.15 12 1 -0.04 -0.01 0.27 0.04 0.01 -0.24 -0.05 -0.01 0.32 13 6 0.00 0.04 0.02 0.00 0.02 0.01 0.00 0.03 0.02 14 1 0.02 0.00 -0.05 0.14 0.00 -0.35 0.01 0.00 -0.02 15 1 0.06 -0.02 -0.37 0.04 -0.01 -0.21 0.06 -0.02 -0.34 16 1 -0.13 -0.38 0.20 -0.10 -0.28 0.14 -0.11 -0.32 0.17 37 38 39 A A A Frequencies -- 3316.9328 3319.5056 3372.5124 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0510 7.0353 7.4694 IR Inten -- 26.5467 0.0010 6.2749 Raman Activ -- 0.0039 319.8927 0.0659 Depolar (P) -- 0.7472 0.1417 0.7087 Depolar (U) -- 0.8553 0.2482 0.8295 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 0.02 -0.04 2 6 0.02 0.00 -0.05 0.02 0.00 -0.05 0.00 0.00 0.00 3 1 -0.02 -0.07 0.04 -0.04 -0.12 0.06 -0.10 -0.29 0.14 4 1 0.04 -0.01 -0.21 0.04 -0.02 -0.26 -0.06 0.03 0.36 5 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 0.02 0.04 6 1 -0.23 0.00 0.57 -0.21 0.00 0.52 0.00 0.00 0.00 7 1 0.04 0.01 -0.21 0.04 0.02 -0.26 0.06 0.03 -0.35 8 1 -0.02 0.08 0.04 -0.04 0.12 0.06 0.10 -0.28 -0.14 9 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 0.02 0.04 10 6 0.02 0.00 -0.05 -0.02 0.00 0.04 0.00 0.00 0.00 11 1 -0.02 0.07 0.04 0.04 -0.12 -0.06 0.10 -0.30 -0.14 12 1 0.04 0.01 -0.21 -0.04 -0.01 0.26 0.06 0.03 -0.37 13 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 0.02 -0.04 14 1 -0.23 0.00 0.58 0.21 0.00 -0.52 0.00 0.00 0.00 15 1 0.04 -0.01 -0.21 -0.04 0.01 0.26 -0.06 0.03 0.36 16 1 -0.02 -0.07 0.04 0.04 0.12 -0.06 -0.10 -0.29 0.14 40 41 42 A A A Frequencies -- 3378.1469 3378.5062 3383.0273 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4940 7.4890 7.4997 IR Inten -- 0.0218 0.0175 43.2421 Raman Activ -- 124.7943 93.2806 0.0891 Depolar (P) -- 0.6427 0.7498 0.7054 Depolar (U) -- 0.7825 0.8570 0.8273 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.04 0.01 0.02 -0.04 -0.01 -0.02 0.04 2 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 3 1 -0.09 -0.28 0.14 -0.09 -0.28 0.13 0.09 0.27 -0.13 4 1 -0.06 0.03 0.35 -0.06 0.03 0.38 0.06 -0.03 -0.36 5 6 0.01 -0.02 -0.04 -0.01 0.02 0.04 -0.01 0.02 0.04 6 1 -0.06 0.00 0.15 0.00 0.00 0.00 0.07 0.00 -0.16 7 1 -0.06 -0.03 0.33 0.06 0.03 -0.39 0.06 0.03 -0.38 8 1 -0.09 0.27 0.13 0.10 -0.29 -0.14 0.09 -0.28 -0.14 9 6 -0.01 0.02 0.04 0.01 -0.02 -0.04 -0.01 0.02 0.04 10 6 -0.01 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 0.01 11 1 0.09 -0.28 -0.13 -0.10 0.29 0.14 0.09 -0.26 -0.12 12 1 0.06 0.03 -0.34 -0.06 -0.03 0.38 0.05 0.03 -0.35 13 6 -0.01 -0.02 0.04 -0.01 -0.02 0.04 -0.01 -0.02 0.04 14 1 0.06 0.00 -0.16 0.00 0.00 0.01 0.06 0.00 -0.16 15 1 0.06 -0.03 -0.37 0.05 -0.02 -0.35 0.06 -0.03 -0.36 16 1 0.10 0.30 -0.15 0.09 0.26 -0.12 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 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.12318 447.40153 730.17020 X 0.99990 0.00016 -0.01383 Y -0.00016 1.00000 0.00000 Z 0.01383 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19359 0.11862 Rotational constants (GHZ): 4.59078 4.03383 2.47167 1 imaginary frequencies ignored. Zero-point vibrational energy 400713.2 (Joules/Mol) 95.77276 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.44 569.80 603.18 607.19 715.12 (Kelvin) 759.84 827.08 1260.60 1261.25 1302.49 1308.81 1466.36 1564.16 1578.51 1593.38 1633.49 1636.41 1676.09 1758.19 1794.75 1823.24 1968.00 2002.08 2031.35 2034.99 2266.39 2310.63 2413.84 2416.35 2418.15 2491.91 4746.85 4747.59 4753.78 4756.72 4772.32 4776.02 4852.29 4860.39 4860.91 4867.42 Zero-point correction= 0.152624 (Hartree/Particle) Thermal correction to Energy= 0.157983 Thermal correction to Enthalpy= 0.158927 Thermal correction to Gibbs Free Energy= 0.124118 Sum of electronic and zero-point Energies= -231.466699 Sum of electronic and thermal Energies= -231.461339 Sum of electronic and thermal Enthalpies= -231.460395 Sum of electronic and thermal Free Energies= -231.495205 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.136 20.848 73.263 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.358 14.887 7.779 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.479 0.977 Vibration 3 0.782 1.428 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.257 0.666 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.812715D-57 -57.090062 -131.454725 Total V=0 0.129353D+14 13.111777 30.190983 Vib (Bot) 0.216755D-69 -69.664031 -160.407359 Vib (Bot) 1 0.948171D+00 -0.023113 -0.053220 Vib (Bot) 2 0.451363D+00 -0.345474 -0.795484 Vib (Bot) 3 0.419086D+00 -0.377697 -0.869679 Vib (Bot) 4 0.415430D+00 -0.381502 -0.878441 Vib (Bot) 5 0.331535D+00 -0.479471 -1.104022 Vib (Bot) 6 0.303361D+00 -0.518040 -1.192832 Vib (Bot) 7 0.266446D+00 -0.574391 -1.322583 Vib (V=0) 0.344992D+01 0.537808 1.238350 Vib (V=0) 1 0.157193D+01 0.196433 0.452303 Vib (V=0) 2 0.117359D+01 0.069518 0.160070 Vib (V=0) 3 0.115241D+01 0.061605 0.141852 Vib (V=0) 4 0.115006D+01 0.060722 0.139817 Vib (V=0) 5 0.109993D+01 0.041365 0.095246 Vib (V=0) 6 0.108483D+01 0.035362 0.081425 Vib (V=0) 7 0.106656D+01 0.027986 0.064441 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128284D+06 5.108172 11.762000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002698 -0.000015066 -0.000003900 2 6 0.000011581 0.000040875 0.000018320 3 1 0.000002901 -0.000007065 0.000007918 4 1 -0.000007883 -0.000002064 0.000003971 5 6 -0.000002807 -0.000058435 -0.000017684 6 1 0.000002877 0.000006478 -0.000003520 7 1 -0.000010078 -0.000019116 -0.000001986 8 1 -0.000007722 0.000022650 0.000011001 9 6 -0.000010593 -0.000032774 -0.000038201 10 6 0.000033123 0.000089593 0.000039060 11 1 0.000013837 0.000017434 0.000005663 12 1 -0.000016158 -0.000025707 -0.000009223 13 6 -0.000004089 0.000000473 -0.000021933 14 1 0.000003635 -0.000000161 0.000008856 15 1 0.000011442 -0.000014632 -0.000020256 16 1 -0.000022765 -0.000002483 0.000021913 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089593 RMS 0.000022701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021208 RMS 0.000005245 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02906 0.00162 0.00600 0.00600 0.00631 Eigenvalues --- 0.00774 0.00813 0.00881 0.01221 0.01372 Eigenvalues --- 0.01512 0.01623 0.01637 0.01645 0.01731 Eigenvalues --- 0.01981 0.02028 0.02182 0.02329 0.02521 Eigenvalues --- 0.02942 0.03316 0.03756 0.04684 0.06441 Eigenvalues --- 0.06519 0.06735 0.08432 0.20349 0.23353 Eigenvalues --- 0.24012 0.25623 0.26215 0.26927 0.27651 Eigenvalues --- 0.28060 0.29713 0.31585 0.32478 0.32812 Eigenvalues --- 0.38943 0.39030 Eigenvectors required to have negative eigenvalues: R4 R21 R6 R26 R23 1 0.30833 -0.30833 0.20184 -0.20176 -0.20130 R15 R25 R7 R16 R22 1 0.20127 -0.12491 0.12481 0.12233 -0.12228 Angle between quadratic step and forces= 68.88 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020347 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62529 0.00001 0.00000 0.00004 0.00004 2.62534 R2 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R3 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R4 3.81797 0.00001 0.00000 0.00010 0.00010 3.81806 R5 5.05886 -0.00001 0.00000 -0.00052 -0.00052 5.05834 R6 4.64345 0.00000 0.00000 -0.00014 -0.00014 4.64331 R7 4.52016 0.00000 0.00000 0.00054 0.00054 4.52070 R8 2.62529 0.00002 0.00000 0.00005 0.00005 2.62534 R9 2.03306 0.00001 0.00000 0.00001 0.00001 2.03306 R10 5.05825 0.00001 0.00000 0.00009 0.00009 5.05834 R11 5.44071 -0.00001 0.00000 -0.00017 -0.00017 5.44054 R12 5.24749 0.00000 0.00000 0.00004 0.00004 5.24753 R13 5.05789 0.00001 0.00000 0.00045 0.00045 5.05834 R14 5.24642 0.00000 0.00000 0.00111 0.00111 5.24753 R15 4.64307 0.00001 0.00000 0.00024 0.00024 4.64331 R16 4.52054 0.00001 0.00000 0.00016 0.00016 4.52070 R17 5.24847 0.00000 0.00000 -0.00094 -0.00094 5.24753 R18 2.02998 0.00001 0.00000 0.00004 0.00004 2.03002 R19 2.03327 0.00002 0.00000 0.00006 0.00006 2.03333 R20 5.05843 -0.00001 0.00000 -0.00009 -0.00009 5.05834 R21 3.81776 0.00000 0.00000 0.00030 0.00030 3.81806 R22 4.51998 0.00000 0.00000 0.00072 0.00072 4.52070 R23 4.64364 0.00000 0.00000 -0.00033 -0.00033 4.64331 R24 5.24758 0.00000 0.00000 -0.00005 -0.00005 5.24753 R25 4.52071 0.00000 0.00000 -0.00001 -0.00001 4.52070 R26 4.64288 0.00001 0.00000 0.00043 0.00043 4.64331 R27 2.62543 -0.00002 0.00000 -0.00010 -0.00010 2.62534 R28 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R29 2.03007 -0.00002 0.00000 -0.00005 -0.00005 2.03002 R30 2.62540 0.00000 0.00000 -0.00006 -0.00006 2.62534 R31 2.03305 0.00000 0.00000 0.00002 0.00002 2.03306 R32 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R33 2.03330 0.00002 0.00000 0.00003 0.00003 2.03333 A1 2.07699 0.00000 0.00000 0.00009 0.00009 2.07707 A2 2.07487 0.00000 0.00000 -0.00013 -0.00013 2.07474 A3 2.22225 0.00000 0.00000 0.00002 0.00002 2.22228 A4 1.98654 0.00000 0.00000 -0.00002 -0.00002 1.98651 A5 2.28746 0.00000 0.00000 0.00018 0.00018 2.28763 A6 1.51998 0.00000 0.00000 -0.00017 -0.00017 1.51981 A7 1.49259 0.00001 0.00000 0.00039 0.00039 1.49297 A8 1.43542 0.00001 0.00000 0.00026 0.00026 1.43568 A9 2.14092 0.00000 0.00000 0.00000 0.00000 2.14092 A10 0.85157 0.00000 0.00000 0.00012 0.00012 0.85169 A11 0.85935 -0.00001 0.00000 -0.00005 -0.00005 0.85930 A12 0.76082 0.00000 0.00000 -0.00005 -0.00005 0.76077 A13 2.10326 0.00000 0.00000 -0.00012 -0.00012 2.10314 A14 2.06278 0.00000 0.00000 0.00005 0.00005 2.06283 A15 1.67959 0.00000 0.00000 -0.00015 -0.00015 1.67943 A16 1.86656 0.00000 0.00000 -0.00016 -0.00016 1.86640 A17 2.06277 0.00000 0.00000 0.00006 0.00006 2.06283 A18 1.67942 0.00000 0.00000 0.00001 0.00001 1.67943 A19 1.86655 -0.00001 0.00000 -0.00015 -0.00015 1.86640 A20 1.90972 0.00000 0.00000 -0.00009 -0.00009 1.90962 A21 2.13761 0.00000 0.00000 0.00006 0.00006 2.13767 A22 1.51527 0.00000 0.00000 -0.00007 -0.00007 1.51520 A23 1.90948 0.00000 0.00000 0.00014 0.00014 1.90962 A24 1.51498 0.00000 0.00000 0.00022 0.00022 1.51520 A25 0.93494 0.00000 0.00000 -0.00005 -0.00005 0.93489 A26 1.03776 0.00000 0.00000 -0.00015 -0.00015 1.03761 A27 0.77046 -0.00001 0.00000 -0.00005 -0.00005 0.77041 A28 0.77051 0.00000 0.00000 -0.00010 -0.00010 0.77041 A29 1.03774 -0.00001 0.00000 -0.00014 -0.00014 1.03761 A30 0.95673 -0.00001 0.00000 -0.00021 -0.00021 0.95651 A31 2.07462 0.00000 0.00000 0.00013 0.00013 2.07474 A32 2.07723 0.00000 0.00000 -0.00016 -0.00016 2.07707 A33 2.22213 0.00000 0.00000 0.00015 0.00015 2.22228 A34 1.98647 0.00000 0.00000 0.00004 0.00004 1.98651 A35 2.14121 0.00000 0.00000 -0.00030 -0.00030 2.14092 A36 1.43603 0.00000 0.00000 -0.00034 -0.00034 1.43568 A37 2.28755 0.00000 0.00000 0.00008 0.00008 2.28763 A38 1.49296 0.00000 0.00000 0.00001 0.00001 1.49297 A39 1.51963 0.00000 0.00000 0.00018 0.00018 1.51981 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0.00000 0.00027 0.00027 2.14092 A78 1.49347 -0.00001 0.00000 -0.00050 -0.00050 1.49297 A79 2.22248 0.00000 0.00000 -0.00020 -0.00020 2.22228 A80 1.43552 0.00001 0.00000 0.00016 0.00016 1.43568 A81 1.51999 -0.00001 0.00000 -0.00019 -0.00019 1.51981 A82 2.07484 -0.00001 0.00000 -0.00010 -0.00010 2.07474 A83 2.07691 0.00001 0.00000 0.00017 0.00017 2.07707 A84 1.98643 0.00000 0.00000 0.00008 0.00008 1.98651 D1 3.10237 0.00000 0.00000 0.00031 0.00031 3.10268 D2 0.31525 0.00000 0.00000 0.00032 0.00032 0.31556 D3 2.33912 0.00000 0.00000 0.00041 0.00041 2.33952 D4 1.98333 0.00000 0.00000 0.00050 0.00050 1.98384 D5 -0.62521 0.00000 0.00000 0.00018 0.00018 -0.62503 D6 2.87085 0.00000 0.00000 0.00018 0.00018 2.87103 D7 -1.38847 0.00000 0.00000 0.00028 0.00028 -1.38819 D8 -1.74425 0.00000 0.00000 0.00037 0.00037 -1.74388 D9 1.17435 0.00000 0.00000 0.00046 0.00046 1.17482 D10 -1.61277 0.00000 0.00000 0.00047 0.00047 -1.61230 D11 0.41110 0.00000 0.00000 0.00056 0.00056 0.41166 D12 0.05532 0.00000 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1.61230 D31 1.38809 0.00000 0.00000 0.00010 0.00010 1.38819 D32 -2.33966 0.00000 0.00000 0.00014 0.00014 -2.33952 D33 -0.41203 0.00000 0.00000 0.00038 0.00038 -0.41166 D34 1.74371 0.00000 0.00000 0.00017 0.00017 1.74388 D35 -1.98404 0.00000 0.00000 0.00020 0.00020 -1.98384 D36 -0.05642 -0.00001 0.00000 0.00044 0.00044 -0.05597 D37 -2.70524 0.00000 0.00000 0.00027 0.00027 -2.70496 D38 -1.67687 0.00000 0.00000 0.00024 0.00024 -1.67663 D39 -2.15504 -0.00001 0.00000 -0.00051 -0.00051 -2.15555 D40 1.43402 0.00000 0.00000 0.00023 0.00023 1.43425 D41 2.46238 0.00000 0.00000 0.00020 0.00020 2.46258 D42 1.98421 -0.00001 0.00000 -0.00055 -0.00055 1.98366 D43 -3.09977 0.00000 0.00000 0.00047 0.00047 -3.09930 D44 -2.07140 0.00000 0.00000 0.00043 0.00043 -2.07097 D45 -2.54957 -0.00001 0.00000 -0.00032 -0.00032 -2.54989 D46 2.72449 0.00000 0.00000 0.00050 0.00050 2.72499 D47 -2.53033 0.00000 0.00000 0.00047 0.00047 -2.52987 D48 -3.00850 -0.00001 0.00000 -0.00029 -0.00029 -3.00879 D49 2.41958 0.00000 0.00000 0.00006 0.00006 2.41965 D50 -2.41964 0.00000 0.00000 -0.00001 -0.00001 -2.41965 D51 -3.14123 0.00000 0.00000 -0.00036 -0.00036 3.14159 D52 1.69720 0.00000 0.00000 0.00050 0.00050 1.69770 D53 3.14116 0.00000 0.00000 0.00043 0.00043 3.14159 D54 2.41957 0.00000 0.00000 0.00008 0.00008 2.41965 D55 3.14131 0.00000 0.00000 0.00028 0.00028 -3.14159 D56 -1.69791 0.00000 0.00000 0.00021 0.00021 -1.69770 D57 -2.41950 0.00000 0.00000 -0.00014 -0.00014 -2.41965 D58 -0.90330 0.00000 0.00000 0.00048 0.00048 -0.90281 D59 1.67662 0.00000 0.00000 0.00002 0.00002 1.67663 D60 2.70491 0.00000 0.00000 0.00005 0.00005 2.70496 D61 2.15590 0.00000 0.00000 -0.00035 -0.00035 2.15555 D62 -2.46263 0.00000 0.00000 0.00005 0.00005 -2.46258 D63 -1.43434 0.00000 0.00000 0.00009 0.00009 -1.43425 D64 -1.98335 0.00000 0.00000 -0.00031 -0.00031 -1.98366 D65 2.07069 0.00000 0.00000 0.00028 0.00028 2.07097 D66 3.09899 0.00000 0.00000 0.00031 0.00031 3.09930 D67 2.54998 0.00000 0.00000 -0.00008 -0.00008 2.54989 D68 2.52955 0.00000 0.00000 0.00032 0.00032 2.52987 D69 -2.72534 0.00000 0.00000 0.00035 0.00035 -2.72499 D70 3.00883 0.00000 0.00000 -0.00005 -0.00005 3.00879 D71 -2.02905 0.00000 0.00000 -0.00036 -0.00036 -2.02941 D72 2.55009 -0.00001 0.00000 -0.00019 -0.00019 2.54989 D73 3.00890 -0.00001 0.00000 -0.00011 -0.00011 3.00879 D74 2.15607 0.00000 0.00000 -0.00051 -0.00051 2.15555 D75 -1.98299 -0.00001 0.00000 -0.00067 -0.00067 -1.98366 D76 2.07061 0.00000 0.00000 0.00036 0.00036 2.07097 D77 2.52942 0.00000 0.00000 0.00044 0.00044 2.52987 D78 1.67659 0.00000 0.00000 0.00004 0.00004 1.67663 D79 -2.46247 0.00000 0.00000 -0.00011 -0.00011 -2.46258 D80 3.09894 0.00000 0.00000 0.00036 0.00036 3.09930 D81 -2.72543 0.00000 0.00000 0.00044 0.00044 -2.72499 D82 2.70492 0.00001 0.00000 0.00004 0.00004 2.70496 D83 -1.43413 0.00000 0.00000 -0.00011 -0.00011 -1.43425 D84 -2.02956 -0.00001 0.00000 0.00015 0.00015 -2.02941 D85 -0.90243 0.00000 0.00000 -0.00038 -0.00038 -0.90281 D86 0.41109 0.00000 0.00000 0.00057 0.00057 0.41166 D87 0.05535 -0.00001 0.00000 0.00062 0.00062 0.05597 D88 1.17404 0.00000 0.00000 0.00078 0.00078 1.17482 D89 -1.61317 0.00000 0.00000 0.00087 0.00087 -1.61230 D90 2.33948 0.00000 0.00000 0.00005 0.00005 2.33952 D91 1.98374 0.00000 0.00000 0.00010 0.00010 1.98384 D92 3.10243 0.00000 0.00000 0.00025 0.00025 3.10268 D93 0.31522 0.00000 0.00000 0.00034 0.00034 0.31556 D94 -1.38837 0.00000 0.00000 0.00018 0.00018 -1.38819 D95 -1.74411 0.00000 0.00000 0.00023 0.00023 -1.74388 D96 -0.62542 0.00000 0.00000 0.00038 0.00038 -0.62503 D97 2.87056 0.00000 0.00000 0.00048 0.00048 2.87103 D98 -0.41206 0.00000 0.00000 0.00041 0.00041 -0.41166 D99 1.38779 0.00000 0.00000 0.00040 0.00040 1.38819 D100 -2.34022 0.00001 0.00000 0.00070 0.00070 -2.33952 D101 -0.05652 0.00001 0.00000 0.00054 0.00054 -0.05597 D102 1.74334 0.00001 0.00000 0.00054 0.00054 1.74388 D103 -1.98467 0.00001 0.00000 0.00083 0.00083 -1.98384 D104 -1.17483 0.00000 0.00000 0.00002 0.00002 -1.17482 D105 0.62502 0.00000 0.00000 0.00001 0.00001 0.62503 D106 -3.10299 0.00000 0.00000 0.00031 0.00031 -3.10268 D107 1.61239 0.00000 0.00000 -0.00009 -0.00009 1.61230 D108 -2.87094 0.00000 0.00000 -0.00009 -0.00009 -2.87103 D109 -0.31577 0.00000 0.00000 0.00021 0.00021 -0.31556 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001079 0.001800 YES RMS Displacement 0.000203 0.001200 YES Predicted change in Energy=-6.644227D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3892 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0742 -DE/DX = 0.0 ! ! R4 R(1,9) 2.0204 -DE/DX = 0.0 ! ! R5 R(1,10) 2.677 -DE/DX = 0.0 ! ! R6 R(1,11) 2.4572 -DE/DX = 0.0 ! ! R7 R(1,12) 2.392 -DE/DX = 0.0 ! ! R8 R(2,5) 1.3892 -DE/DX = 0.0 ! ! R9 R(2,6) 1.0758 -DE/DX = 0.0 ! ! R10 R(2,9) 2.6767 -DE/DX = 0.0 ! ! R11 R(2,10) 2.8791 -DE/DX = 0.0 ! ! R12 R(2,12) 2.7769 -DE/DX = 0.0 ! ! R13 R(2,13) 2.6765 -DE/DX = 0.0 ! ! R14 R(2,15) 2.7763 -DE/DX = 0.0 ! ! R15 R(3,9) 2.457 -DE/DX = 0.0 ! ! R16 R(4,9) 2.3922 -DE/DX = 0.0 ! ! R17 R(4,10) 2.7774 -DE/DX = 0.0 ! ! R18 R(5,7) 1.0742 -DE/DX = 0.0 ! ! R19 R(5,8) 1.076 -DE/DX = 0.0 ! ! R20 R(5,10) 2.6768 -DE/DX = 0.0 ! ! R21 R(5,13) 2.0203 -DE/DX = 0.0 ! ! R22 R(5,15) 2.3919 -DE/DX = 0.0 ! ! R23 R(5,16) 2.4573 -DE/DX = 0.0 ! ! R24 R(7,10) 2.7769 -DE/DX = 0.0 ! ! R25 R(7,13) 2.3923 -DE/DX = 0.0 ! ! R26 R(8,13) 2.4569 -DE/DX = 0.0 ! ! R27 R(9,10) 1.3893 -DE/DX = 0.0 ! ! R28 R(9,11) 1.076 -DE/DX = 0.0 ! ! R29 R(9,12) 1.0743 -DE/DX = 0.0 ! ! R30 R(10,13) 1.3893 -DE/DX = 0.0 ! ! R31 R(10,14) 1.0758 -DE/DX = 0.0 ! ! R32 R(13,15) 1.0743 -DE/DX = 0.0 ! ! R33 R(13,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.0027 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8815 -DE/DX = 0.0 ! ! A3 A(2,1,11) 127.3258 -DE/DX = 0.0 ! ! A4 A(3,1,4) 113.8202 -DE/DX = 0.0 ! ! A5 A(3,1,10) 131.0616 -DE/DX = 0.0 ! ! A6 A(3,1,11) 87.0883 -DE/DX = 0.0 ! ! A7 A(3,1,12) 85.519 -DE/DX = 0.0 ! ! A8 A(4,1,11) 82.2437 -DE/DX = 0.0 ! ! A9 A(4,1,12) 122.6654 -DE/DX = 0.0 ! ! A10 A(10,1,11) 48.7914 -DE/DX = 0.0 ! ! A11 A(10,1,12) 49.2372 -DE/DX = 0.0 ! ! A12 A(11,1,12) 43.5916 -DE/DX = 0.0 ! ! A13 A(1,2,5) 120.5079 -DE/DX = 0.0 ! ! A14 A(1,2,6) 118.1883 -DE/DX = 0.0 ! ! A15 A(1,2,13) 96.2332 -DE/DX = 0.0 ! ! A16 A(1,2,15) 106.9463 -DE/DX = 0.0 ! ! A17 A(5,2,6) 118.188 -DE/DX = 0.0 ! ! A18 A(5,2,9) 96.2237 -DE/DX = 0.0 ! ! A19 A(5,2,12) 106.9455 -DE/DX = 0.0 ! ! A20 A(6,2,9) 109.4187 -DE/DX = 0.0 ! ! A21 A(6,2,10) 122.4759 -DE/DX = 0.0 ! ! A22 A(6,2,12) 86.8187 -DE/DX = 0.0 ! ! A23 A(6,2,13) 109.4051 -DE/DX = 0.0 ! ! A24 A(6,2,15) 86.8021 -DE/DX = 0.0 ! ! A25 A(9,2,13) 53.568 -DE/DX = 0.0 ! ! A26 A(9,2,15) 59.4591 -DE/DX = 0.0 ! ! A27 A(10,2,12) 44.1443 -DE/DX = 0.0 ! ! A28 A(10,2,15) 44.1468 -DE/DX = 0.0 ! ! A29 A(12,2,13) 59.4584 -DE/DX = 0.0 ! ! A30 A(12,2,15) 54.8163 -DE/DX = 0.0 ! ! A31 A(2,5,7) 118.8669 -DE/DX = 0.0 ! ! A32 A(2,5,8) 119.0166 -DE/DX = 0.0 ! ! A33 A(2,5,16) 127.3186 -DE/DX = 0.0 ! ! A34 A(7,5,8) 113.8164 -DE/DX = 0.0 ! ! A35 A(7,5,15) 122.6825 -DE/DX = 0.0 ! ! A36 A(7,5,16) 82.2783 -DE/DX = 0.0 ! ! A37 A(8,5,10) 131.0668 -DE/DX = 0.0 ! ! A38 A(8,5,15) 85.5405 -DE/DX = 0.0 ! ! A39 A(8,5,16) 87.0685 -DE/DX = 0.0 ! ! A40 A(10,5,15) 49.2391 -DE/DX = 0.0 ! ! A41 A(10,5,16) 48.7939 -DE/DX = 0.0 ! ! A42 A(15,5,16) 43.5893 -DE/DX = 0.0 ! ! A43 A(2,9,3) 48.7978 -DE/DX = 0.0 ! ! A44 A(2,9,4) 49.237 -DE/DX = 0.0 ! ! A45 A(2,9,11) 131.0786 -DE/DX = 0.0 ! ! A46 A(3,9,4) 43.5913 -DE/DX = 0.0 ! ! A47 A(3,9,10) 127.3442 -DE/DX = 0.0 ! ! A48 A(3,9,11) 87.0985 -DE/DX = 0.0 ! ! A49 A(3,9,12) 82.2284 -DE/DX = 0.0 ! ! A50 A(4,9,11) 85.5337 -DE/DX = 0.0 ! ! A51 A(4,9,12) 122.6476 -DE/DX = 0.0 ! ! A52 A(10,9,11) 118.9926 -DE/DX = 0.0 ! ! A53 A(10,9,12) 118.884 -DE/DX = 0.0 ! ! A54 A(11,9,12) 113.8196 -DE/DX = 0.0 ! ! A55 A(1,10,5) 53.5628 -DE/DX = 0.0 ! ! A56 A(1,10,7) 59.446 -DE/DX = 0.0 ! ! A57 A(1,10,13) 96.2094 -DE/DX = 0.0 ! ! A58 A(1,10,14) 109.444 -DE/DX = 0.0 ! ! A59 A(2,10,4) 44.1379 -DE/DX = 0.0 ! ! A60 A(2,10,7) 44.1376 -DE/DX = 0.0 ! ! A61 A(2,10,14) 122.5044 -DE/DX = 0.0 ! ! A62 A(4,10,5) 59.4497 -DE/DX = 0.0 ! ! A63 A(4,10,7) 54.8029 -DE/DX = 0.0 ! ! A64 A(4,10,13) 106.9268 -DE/DX = 0.0 ! ! A65 A(4,10,14) 86.8489 -DE/DX = 0.0 ! ! A66 A(5,10,9) 96.2176 -DE/DX = 0.0 ! ! A67 A(5,10,14) 109.4293 -DE/DX = 0.0 ! ! A68 A(7,10,9) 106.922 -DE/DX = 0.0 ! ! A69 A(7,10,14) 86.832 -DE/DX = 0.0 ! ! A70 A(9,10,13) 120.4938 -DE/DX = 0.0 ! ! A71 A(9,10,14) 118.1972 -DE/DX = 0.0 ! ! A72 A(13,10,14) 118.1943 -DE/DX = 0.0 ! ! A73 A(2,13,7) 49.2345 -DE/DX = 0.0 ! ! A74 A(2,13,8) 48.804 -DE/DX = 0.0 ! ! A75 A(2,13,16) 131.0966 -DE/DX = 0.0 ! ! A76 A(7,13,8) 43.5897 -DE/DX = 0.0 ! ! A77 A(7,13,15) 122.65 -DE/DX = 0.0 ! ! A78 A(7,13,16) 85.5698 -DE/DX = 0.0 ! ! A79 A(8,13,10) 127.3387 -DE/DX = 0.0 ! ! A80 A(8,13,15) 82.2495 -DE/DX = 0.0 ! ! A81 A(8,13,16) 87.0893 -DE/DX = 0.0 ! ! A82 A(10,13,15) 118.8797 -DE/DX = 0.0 ! ! A83 A(10,13,16) 118.998 -DE/DX = 0.0 ! ! A84 A(15,13,16) 113.8143 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 177.7527 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 18.0623 -DE/DX = 0.0 ! ! D3 D(3,1,2,13) 134.0214 -DE/DX = 0.0 ! ! D4 D(3,1,2,15) 113.6367 -DE/DX = 0.0 ! ! D5 D(4,1,2,5) -35.822 -DE/DX = 0.0 ! ! D6 D(4,1,2,6) 164.4876 -DE/DX = 0.0 ! ! D7 D(4,1,2,13) -79.5533 -DE/DX = 0.0 ! ! D8 D(4,1,2,15) -99.938 -DE/DX = 0.0 ! ! D9 D(11,1,2,5) 67.2855 -DE/DX = 0.0 ! ! D10 D(11,1,2,6) -92.4049 -DE/DX = 0.0 ! ! D11 D(11,1,2,13) 23.5542 -DE/DX = 0.0 ! ! D12 D(11,1,2,15) 3.1694 -DE/DX = 0.0 ! ! D13 D(3,1,10,5) -146.079 -DE/DX = 0.0 ! ! D14 D(3,1,10,7) -172.3726 -DE/DX = 0.0 ! ! D15 D(3,1,10,13) -123.4767 -DE/DX = 0.0 ! ! D16 D(3,1,10,14) 113.6758 -DE/DX = 0.0 ! ! D17 D(11,1,10,5) -177.6011 -DE/DX = 0.0 ! ! D18 D(11,1,10,7) 156.1054 -DE/DX = 0.0 ! ! D19 D(11,1,10,13) -154.9988 -DE/DX = 0.0 ! ! D20 D(11,1,10,14) 82.1537 -DE/DX = 0.0 ! ! D21 D(12,1,10,5) -118.6765 -DE/DX = 0.0 ! ! D22 D(12,1,10,7) -144.9701 -DE/DX = 0.0 ! ! D23 D(12,1,10,13) -96.0743 -DE/DX = 0.0 ! ! D24 D(12,1,10,14) 141.0783 -DE/DX = 0.0 ! ! D25 D(1,2,5,7) 35.81 -DE/DX = 0.0 ! ! D26 D(1,2,5,8) -177.7741 -DE/DX = 0.0 ! ! D27 D(1,2,5,16) -67.3293 -DE/DX = 0.0 ! ! D28 D(6,2,5,7) -164.4995 -DE/DX = 0.0 ! ! D29 D(6,2,5,8) -18.0836 -DE/DX = 0.0 ! ! D30 D(6,2,5,16) 92.3612 -DE/DX = 0.0 ! ! D31 D(9,2,5,7) 79.5315 -DE/DX = 0.0 ! ! D32 D(9,2,5,8) -134.0527 -DE/DX = 0.0 ! ! D33 D(9,2,5,16) -23.6078 -DE/DX = 0.0 ! ! D34 D(12,2,5,7) 99.907 -DE/DX = 0.0 ! ! D35 D(12,2,5,8) -113.6772 -DE/DX = 0.0 ! ! D36 D(12,2,5,16) -3.2324 -DE/DX = 0.0 ! ! D37 D(5,2,9,3) -154.9986 -DE/DX = 0.0 ! ! D38 D(5,2,9,4) -96.0775 -DE/DX = 0.0 ! ! D39 D(5,2,9,11) -123.4747 -DE/DX = 0.0 ! ! D40 D(6,2,9,3) 82.163 -DE/DX = 0.0 ! ! D41 D(6,2,9,4) 141.0841 -DE/DX = 0.0 ! ! D42 D(6,2,9,11) 113.6869 -DE/DX = 0.0 ! ! D43 D(13,2,9,3) -177.6038 -DE/DX = 0.0 ! ! D44 D(13,2,9,4) -118.6827 -DE/DX = 0.0 ! ! D45 D(13,2,9,11) -146.0799 -DE/DX = 0.0 ! ! D46 D(15,2,9,3) 156.1016 -DE/DX = 0.0 ! ! D47 D(15,2,9,4) -144.9773 -DE/DX = 0.0 ! ! D48 D(15,2,9,11) -172.3745 -DE/DX = 0.0 ! ! D49 D(6,2,10,4) 138.6319 -DE/DX = 0.0 ! ! D50 D(6,2,10,7) -138.6352 -DE/DX = 0.0 ! ! D51 D(6,2,10,14) 180.0206 -DE/DX = 0.0 ! ! D52 D(12,2,10,4) 97.2424 -DE/DX = 0.0 ! ! D53 D(12,2,10,7) 179.9753 -DE/DX = 0.0 ! ! D54 D(12,2,10,14) 138.631 -DE/DX = 0.0 ! ! D55 D(15,2,10,4) -180.0159 -DE/DX = 0.0 ! ! D56 D(15,2,10,7) -97.283 -DE/DX = 0.0 ! ! D57 D(15,2,10,14) -138.6273 -DE/DX = 0.0 ! ! D58 D(9,2,12,1) -51.7551 -DE/DX = 0.0 ! ! D59 D(1,2,13,7) 96.063 -DE/DX = 0.0 ! ! D60 D(1,2,13,8) 154.9801 -DE/DX = 0.0 ! ! D61 D(1,2,13,16) 123.524 -DE/DX = 0.0 ! ! D62 D(6,2,13,7) -141.0984 -DE/DX = 0.0 ! ! D63 D(6,2,13,8) -82.1814 -DE/DX = 0.0 ! ! D64 D(6,2,13,16) -113.6374 -DE/DX = 0.0 ! ! D65 D(9,2,13,7) 118.642 -DE/DX = 0.0 ! ! D66 D(9,2,13,8) 177.5591 -DE/DX = 0.0 ! ! D67 D(9,2,13,16) 146.103 -DE/DX = 0.0 ! ! D68 D(12,2,13,7) 144.9324 -DE/DX = 0.0 ! ! D69 D(12,2,13,8) -156.1505 -DE/DX = 0.0 ! ! D70 D(12,2,13,16) 172.3934 -DE/DX = 0.0 ! ! D71 D(1,4,9,10) -116.2559 -DE/DX = 0.0 ! ! D72 D(8,5,10,1) 146.1092 -DE/DX = 0.0 ! ! D73 D(8,5,10,4) 172.3972 -DE/DX = 0.0 ! ! D74 D(8,5,10,9) 123.5334 -DE/DX = 0.0 ! ! D75 D(8,5,10,14) -113.617 -DE/DX = 0.0 ! ! D76 D(15,5,10,1) 118.6373 -DE/DX = 0.0 ! ! D77 D(15,5,10,4) 144.9252 -DE/DX = 0.0 ! ! D78 D(15,5,10,9) 96.0615 -DE/DX = 0.0 ! ! D79 D(15,5,10,14) -141.089 -DE/DX = 0.0 ! ! D80 D(16,5,10,1) 177.5564 -DE/DX = 0.0 ! ! D81 D(16,5,10,4) -156.1557 -DE/DX = 0.0 ! ! D82 D(16,5,10,9) 154.9806 -DE/DX = 0.0 ! ! D83 D(16,5,10,14) -82.1699 -DE/DX = 0.0 ! ! D84 D(13,5,15,2) -116.2853 -DE/DX = 0.0 ! ! D85 D(5,7,10,13) -51.7056 -DE/DX = 0.0 ! ! D86 D(3,9,10,5) 23.5535 -DE/DX = 0.0 ! ! D87 D(3,9,10,7) 3.1714 -DE/DX = 0.0 ! ! D88 D(3,9,10,13) 67.2675 -DE/DX = 0.0 ! ! D89 D(3,9,10,14) -92.4279 -DE/DX = 0.0 ! ! D90 D(11,9,10,5) 134.0422 -DE/DX = 0.0 ! ! D91 D(11,9,10,7) 113.6601 -DE/DX = 0.0 ! ! D92 D(11,9,10,13) 177.7563 -DE/DX = 0.0 ! ! D93 D(11,9,10,14) 18.0609 -DE/DX = 0.0 ! ! D94 D(12,9,10,5) -79.5478 -DE/DX = 0.0 ! ! D95 D(12,9,10,7) -99.9299 -DE/DX = 0.0 ! ! D96 D(12,9,10,13) -35.8337 -DE/DX = 0.0 ! ! D97 D(12,9,10,14) 164.4709 -DE/DX = 0.0 ! ! D98 D(1,10,13,8) -23.6094 -DE/DX = 0.0 ! ! D99 D(1,10,13,15) 79.5146 -DE/DX = 0.0 ! ! D100 D(1,10,13,16) -134.0847 -DE/DX = 0.0 ! ! D101 D(4,10,13,8) -3.2381 -DE/DX = 0.0 ! ! D102 D(4,10,13,15) 99.8858 -DE/DX = 0.0 ! ! D103 D(4,10,13,16) -113.7135 -DE/DX = 0.0 ! ! D104 D(9,10,13,8) -67.3129 -DE/DX = 0.0 ! ! D105 D(9,10,13,15) 35.811 -DE/DX = 0.0 ! ! D106 D(9,10,13,16) -177.7883 -DE/DX = 0.0 ! ! D107 D(14,10,13,8) 92.3831 -DE/DX = 0.0 ! ! D108 D(14,10,13,15) -164.493 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 26 17:43:42 2012.