Entering Link 1 = C:\G09W\l1.exe PID= 1700. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 18-Mar-2011 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\bw08\Desktop\Mod Redundant2.chk -------------------------------------------------- # opt=(ts,modredundant) hf/3-21g geom=connectivity -------------------------------------------------- 1/5=1,18=120,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------- ModRedundant2nd --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.43583 -0.00776 -0.30016 H -1.80673 -0.00255 -1.31015 C -1.07553 -1.20395 0.25497 H -1.34975 -2.12869 -0.21794 H -0.86569 -1.27269 1.30425 C -1.03334 1.21228 0.25411 H -0.89577 1.27829 1.31719 H -1.34931 2.12891 -0.21006 C 1.43571 -0.00846 0.30022 H 1.80626 -0.00359 1.31034 C 1.07495 -1.20447 -0.25504 H 1.34844 -2.12935 0.21801 H 0.86515 -1.27312 -1.30431 C 1.03404 1.2118 -0.25412 H 0.89687 1.27787 -1.31726 H 1.35055 2.12825 0.21006 The following ModRedundant input section has been read: B 6 14 D B 3 11 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 estimate D2E/DX2 ! ! R2 R(1,3) 1.3671 estimate D2E/DX2 ! ! R3 R(1,6) 1.3992 estimate D2E/DX2 ! ! R4 R(1,14) 2.7549 estimate D2E/DX2 ! ! R5 R(3,4) 1.0742 estimate D2E/DX2 ! ! R6 R(3,5) 1.0723 estimate D2E/DX2 ! ! R7 R(3,11) 2.2101 calc D2E/DXDY, step= 0.0026 ! ! R8 R(3,12) 2.5949 estimate D2E/DX2 ! ! R9 R(3,13) 2.4905 estimate D2E/DX2 ! ! R10 R(4,11) 2.5951 estimate D2E/DX2 ! ! R11 R(5,11) 2.4904 estimate D2E/DX2 ! ! R12 R(6,7) 1.074 estimate D2E/DX2 ! ! R13 R(6,8) 1.0749 estimate D2E/DX2 ! ! R14 R(6,9) 2.7547 estimate D2E/DX2 ! ! R15 R(6,14) 2.1289 calc D2E/DXDY, step= 0.0026 ! ! R16 R(6,15) 2.4898 estimate D2E/DX2 ! ! R17 R(6,16) 2.5542 estimate D2E/DX2 ! ! R18 R(7,14) 2.4895 estimate D2E/DX2 ! ! R19 R(8,14) 2.5541 estimate D2E/DX2 ! ! R20 R(9,10) 1.076 estimate D2E/DX2 ! ! R21 R(9,11) 1.3671 estimate D2E/DX2 ! ! R22 R(9,14) 1.3992 estimate D2E/DX2 ! ! R23 R(11,12) 1.0742 estimate D2E/DX2 ! ! R24 R(11,13) 1.0722 estimate D2E/DX2 ! ! R25 R(14,15) 1.074 estimate D2E/DX2 ! ! R26 R(14,16) 1.0749 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.4421 estimate D2E/DX2 ! ! A2 A(2,1,6) 117.8267 estimate D2E/DX2 ! ! A3 A(2,1,14) 108.8201 estimate D2E/DX2 ! ! A4 A(3,1,6) 121.7555 estimate D2E/DX2 ! ! A5 A(3,1,14) 98.2952 estimate D2E/DX2 ! ! A6 A(1,3,4) 120.4764 estimate D2E/DX2 ! ! A7 A(1,3,5) 120.3343 estimate D2E/DX2 ! ! A8 A(1,3,11) 99.3779 estimate D2E/DX2 ! ! A9 A(1,3,12) 123.5364 estimate D2E/DX2 ! ! A10 A(1,3,13) 88.5922 estimate D2E/DX2 ! ! A11 A(4,3,5) 115.1869 estimate D2E/DX2 ! ! A12 A(4,3,12) 85.71 estimate D2E/DX2 ! ! A13 A(4,3,13) 84.2252 estimate D2E/DX2 ! ! A14 A(5,3,12) 78.9461 estimate D2E/DX2 ! ! A15 A(5,3,13) 117.2844 estimate D2E/DX2 ! ! A16 A(12,3,13) 41.6908 estimate D2E/DX2 ! ! A17 A(1,6,7) 118.8525 estimate D2E/DX2 ! ! A18 A(1,6,8) 119.205 estimate D2E/DX2 ! ! A19 A(1,6,9) 82.9955 estimate D2E/DX2 ! ! A20 A(1,6,15) 89.769 estimate D2E/DX2 ! ! A21 A(1,6,16) 125.054 estimate D2E/DX2 ! ! A22 A(7,6,8) 114.373 estimate D2E/DX2 ! ! A23 A(7,6,9) 84.0221 estimate D2E/DX2 ! ! A24 A(7,6,15) 121.5867 estimate D2E/DX2 ! ! A25 A(7,6,16) 82.8467 estimate D2E/DX2 ! ! A26 A(8,6,9) 130.4336 estimate D2E/DX2 ! ! A27 A(8,6,15) 86.1521 estimate D2E/DX2 ! ! A28 A(8,6,16) 87.7706 estimate D2E/DX2 ! ! A29 A(9,6,15) 47.7314 estimate D2E/DX2 ! ! A30 A(9,6,16) 47.3647 estimate D2E/DX2 ! ! A31 A(15,6,16) 41.9366 estimate D2E/DX2 ! ! A32 A(6,9,10) 108.8071 estimate D2E/DX2 ! ! A33 A(6,9,11) 98.3012 estimate D2E/DX2 ! ! A34 A(10,9,11) 118.4345 estimate D2E/DX2 ! ! A35 A(10,9,14) 117.8308 estimate D2E/DX2 ! ! A36 A(11,9,14) 121.7582 estimate D2E/DX2 ! ! A37 A(3,11,9) 99.3713 estimate D2E/DX2 ! ! A38 A(4,11,5) 41.6881 estimate D2E/DX2 ! ! A39 A(4,11,9) 123.5264 estimate D2E/DX2 ! ! A40 A(4,11,12) 85.6961 estimate D2E/DX2 ! ! A41 A(4,11,13) 78.9518 estimate D2E/DX2 ! ! A42 A(5,11,9) 88.5842 estimate D2E/DX2 ! ! A43 A(5,11,12) 84.2083 estimate D2E/DX2 ! ! A44 A(5,11,13) 117.2886 estimate D2E/DX2 ! ! A45 A(9,11,12) 120.4772 estimate D2E/DX2 ! ! A46 A(9,11,13) 120.3386 estimate D2E/DX2 ! ! A47 A(12,11,13) 115.1899 estimate D2E/DX2 ! ! A48 A(1,14,7) 47.7323 estimate D2E/DX2 ! ! A49 A(1,14,8) 47.3633 estimate D2E/DX2 ! ! A50 A(1,14,9) 82.9874 estimate D2E/DX2 ! ! A51 A(1,14,15) 84.041 estimate D2E/DX2 ! ! A52 A(1,14,16) 130.4362 estimate D2E/DX2 ! ! A53 A(7,14,8) 41.9407 estimate D2E/DX2 ! ! A54 A(7,14,9) 89.7571 estimate D2E/DX2 ! ! A55 A(7,14,15) 121.6112 estimate D2E/DX2 ! ! A56 A(7,14,16) 86.1543 estimate D2E/DX2 ! ! A57 A(8,14,9) 125.0444 estimate D2E/DX2 ! ! A58 A(8,14,15) 82.8658 estimate D2E/DX2 ! ! A59 A(8,14,16) 87.7755 estimate D2E/DX2 ! ! A60 A(9,14,15) 118.849 estimate D2E/DX2 ! ! A61 A(9,14,16) 119.2049 estimate D2E/DX2 ! ! A62 A(15,14,16) 114.369 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -12.918 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -169.3351 estimate D2E/DX2 ! ! D3 D(2,1,3,11) 92.7218 estimate D2E/DX2 ! ! D4 D(2,1,3,12) 93.696 estimate D2E/DX2 ! ! D5 D(2,1,3,13) 69.5403 estimate D2E/DX2 ! ! D6 D(6,1,3,4) -176.5744 estimate D2E/DX2 ! ! D7 D(6,1,3,5) 27.0085 estimate D2E/DX2 ! ! D8 D(6,1,3,11) -70.9346 estimate D2E/DX2 ! ! D9 D(6,1,3,12) -69.9604 estimate D2E/DX2 ! ! D10 D(6,1,3,13) -94.1161 estimate D2E/DX2 ! ! D11 D(14,1,3,4) -129.6444 estimate D2E/DX2 ! ! D12 D(14,1,3,5) 73.9385 estimate D2E/DX2 ! ! D13 D(14,1,3,11) -24.0046 estimate D2E/DX2 ! ! D14 D(14,1,3,12) -23.0305 estimate D2E/DX2 ! ! D15 D(14,1,3,13) -47.1861 estimate D2E/DX2 ! ! D16 D(2,1,6,7) 164.8817 estimate D2E/DX2 ! ! D17 D(2,1,6,8) 16.913 estimate D2E/DX2 ! ! D18 D(2,1,6,9) -115.9248 estimate D2E/DX2 ! ! D19 D(2,1,6,15) -68.548 estimate D2E/DX2 ! ! D20 D(2,1,6,16) -92.8272 estimate D2E/DX2 ! ! D21 D(3,1,6,7) -31.3657 estimate D2E/DX2 ! ! D22 D(3,1,6,8) -179.3343 estimate D2E/DX2 ! ! D23 D(3,1,6,9) 47.8278 estimate D2E/DX2 ! ! D24 D(3,1,6,15) 95.2046 estimate D2E/DX2 ! ! D25 D(3,1,6,16) 70.9254 estimate D2E/DX2 ! ! D26 D(2,1,14,7) 140.7097 estimate D2E/DX2 ! ! D27 D(2,1,14,8) 82.681 estimate D2E/DX2 ! ! D28 D(2,1,14,9) -123.2037 estimate D2E/DX2 ! ! D29 D(2,1,14,15) -3.0965 estimate D2E/DX2 ! ! D30 D(2,1,14,16) 114.0394 estimate D2E/DX2 ! ! D31 D(3,1,14,7) -95.3601 estimate D2E/DX2 ! ! D32 D(3,1,14,8) -153.3888 estimate D2E/DX2 ! ! D33 D(3,1,14,9) 0.7265 estimate D2E/DX2 ! ! D34 D(3,1,14,15) 120.8337 estimate D2E/DX2 ! ! D35 D(3,1,14,16) -122.0304 estimate D2E/DX2 ! ! D36 D(1,3,11,9) 55.0569 estimate D2E/DX2 ! ! D37 D(1,6,9,10) -123.1835 estimate D2E/DX2 ! ! D38 D(1,6,9,11) 0.7359 estimate D2E/DX2 ! ! D39 D(7,6,9,10) -3.0703 estimate D2E/DX2 ! ! D40 D(7,6,9,11) 120.8491 estimate D2E/DX2 ! ! D41 D(8,6,9,10) 114.0529 estimate D2E/DX2 ! ! D42 D(8,6,9,11) -122.0277 estimate D2E/DX2 ! ! D43 D(15,6,9,10) 140.7211 estimate D2E/DX2 ! ! D44 D(15,6,9,11) -95.3596 estimate D2E/DX2 ! ! D45 D(16,6,9,10) 82.6986 estimate D2E/DX2 ! ! D46 D(16,6,9,11) -153.382 estimate D2E/DX2 ! ! D47 D(6,9,11,3) -24.008 estimate D2E/DX2 ! ! D48 D(6,9,11,4) -23.0371 estimate D2E/DX2 ! ! D49 D(6,9,11,5) -47.1896 estimate D2E/DX2 ! ! D50 D(6,9,11,12) -129.6233 estimate D2E/DX2 ! ! D51 D(6,9,11,13) 73.9362 estimate D2E/DX2 ! ! D52 D(10,9,11,3) 92.7033 estimate D2E/DX2 ! ! D53 D(10,9,11,4) 93.6743 estimate D2E/DX2 ! ! D54 D(10,9,11,5) 69.5218 estimate D2E/DX2 ! ! D55 D(10,9,11,12) -12.912 estimate D2E/DX2 ! ! D56 D(10,9,11,13) -169.3525 estimate D2E/DX2 ! ! D57 D(14,9,11,3) -70.9507 estimate D2E/DX2 ! ! D58 D(14,9,11,4) -69.9798 estimate D2E/DX2 ! ! D59 D(14,9,11,5) -94.1323 estimate D2E/DX2 ! ! D60 D(14,9,11,12) -176.566 estimate D2E/DX2 ! ! D61 D(14,9,11,13) 26.9934 estimate D2E/DX2 ! ! D62 D(10,9,14,1) -115.9046 estimate D2E/DX2 ! ! D63 D(10,9,14,7) -68.526 estimate D2E/DX2 ! ! D64 D(10,9,14,8) -92.8082 estimate D2E/DX2 ! ! D65 D(10,9,14,15) 164.8837 estimate D2E/DX2 ! ! D66 D(10,9,14,16) 16.9311 estimate D2E/DX2 ! ! D67 D(11,9,14,1) 47.8438 estimate D2E/DX2 ! ! D68 D(11,9,14,7) 95.2225 estimate D2E/DX2 ! ! D69 D(11,9,14,8) 70.9402 estimate D2E/DX2 ! ! D70 D(11,9,14,15) -31.3679 estimate D2E/DX2 ! ! D71 D(11,9,14,16) -179.3205 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.435834 -0.007758 -0.300164 2 1 0 -1.806734 -0.002553 -1.310148 3 6 0 -1.075528 -1.203954 0.254974 4 1 0 -1.349753 -2.128691 -0.217942 5 1 0 -0.865687 -1.272688 1.304246 6 6 0 -1.033342 1.212284 0.254108 7 1 0 -0.895770 1.278285 1.317194 8 1 0 -1.349311 2.128911 -0.210058 9 6 0 1.435705 -0.008461 0.300215 10 1 0 1.806255 -0.003588 1.310336 11 6 0 1.074954 -1.204471 -0.255038 12 1 0 1.348442 -2.129351 0.218010 13 1 0 0.865146 -1.273120 -1.304315 14 6 0 1.034041 1.211805 -0.254116 15 1 0 0.896873 1.277875 -1.317258 16 1 0 1.350553 2.128248 0.210061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075947 0.000000 3 C 1.367071 2.104194 0.000000 4 H 2.124272 2.433559 1.074239 0.000000 5 H 2.121143 3.055138 1.072255 1.812214 0.000000 6 C 1.399185 2.126232 2.416605 3.388962 2.702958 7 H 2.135748 3.061589 2.705944 3.764337 2.551184 8 H 2.140317 2.441838 3.376270 4.257610 3.754715 9 C 2.933631 3.620320 2.781644 3.538735 2.811184 10 H 3.620065 4.463253 3.295351 4.100254 2.958028 11 C 2.781765 3.295753 2.210132 2.595142 2.490404 12 H 3.538623 4.100448 2.594871 2.733187 2.610775 13 H 2.811399 2.958600 2.490457 2.611126 3.130554 14 C 2.754947 3.264946 3.247359 4.103985 3.494304 15 H 2.851113 2.991493 3.538608 4.226170 4.060082 16 H 3.547788 4.101196 4.122069 5.059286 4.204204 6 7 8 9 10 6 C 0.000000 7 H 1.073980 0.000000 8 H 1.074938 1.806034 0.000000 9 C 2.754730 2.850568 3.547542 0.000000 10 H 3.264548 2.990683 4.100823 1.075953 0.000000 11 C 3.247283 3.538325 4.121956 1.367073 2.104119 12 H 4.103745 4.225716 5.059042 2.124276 2.433441 13 H 3.494306 4.059901 4.204169 2.121183 3.055127 14 C 2.128936 2.489499 2.554094 1.399165 2.126265 15 H 2.489824 3.186519 2.644900 2.135701 3.061596 16 H 2.554190 2.644645 2.732355 2.140304 2.441925 11 12 13 14 15 11 C 0.000000 12 H 1.074231 0.000000 13 H 1.072247 1.812230 0.000000 14 C 2.416622 3.388963 2.703016 0.000000 15 H 2.705931 3.764326 2.551225 1.073989 0.000000 16 H 3.376283 4.257607 3.754765 1.074946 1.806007 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 -1.435834 -0.007757 -0.300164 2 1 0 -1.806734 -0.002553 -1.310148 3 6 0 -1.075528 -1.203954 0.254974 4 1 0 -1.349753 -2.128691 -0.217942 5 1 0 -0.865687 -1.272688 1.304246 6 6 0 -1.033342 1.212284 0.254108 7 1 0 -0.895770 1.278285 1.317194 8 1 0 -1.349311 2.128911 -0.210058 9 6 0 1.435705 -0.008461 0.300215 10 1 0 1.806255 -0.003588 1.310336 11 6 0 1.074954 -1.204471 -0.255038 12 1 0 1.348442 -2.129351 0.218010 13 1 0 0.865146 -1.273120 -1.304315 14 6 0 1.034041 1.211805 -0.254116 15 1 0 0.896873 1.277875 -1.317258 16 1 0 1.350553 2.128248 0.210061 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5645381 3.7226076 2.3525741 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3565759428 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.617313468 A.U. after 12 cycles Convg = 0.3321D-08 -V/T = 2.0021 ********************************************************************** 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 -- -11.17304 -11.17243 -11.16715 -11.16644 -11.15257 Alpha occ. eigenvalues -- -11.15256 -1.09104 -1.03832 -0.94235 -0.87811 Alpha occ. eigenvalues -- -0.75898 -0.74718 -0.65326 -0.63591 -0.60363 Alpha occ. eigenvalues -- -0.57775 -0.52944 -0.51219 -0.50337 -0.49744 Alpha occ. eigenvalues -- -0.47971 -0.30757 -0.30008 Alpha virt. eigenvalues -- 0.16560 0.16657 0.28160 0.28806 0.31254 Alpha virt. eigenvalues -- 0.32279 0.32755 0.33008 0.37717 0.38137 Alpha virt. eigenvalues -- 0.38693 0.38763 0.41716 0.53719 0.53943 Alpha virt. eigenvalues -- 0.58123 0.58464 0.87629 0.87792 0.89006 Alpha virt. eigenvalues -- 0.93336 0.98068 0.99431 1.06427 1.07074 Alpha virt. eigenvalues -- 1.07152 1.08421 1.12334 1.13070 1.18687 Alpha virt. eigenvalues -- 1.24662 1.29737 1.30236 1.31794 1.33800 Alpha virt. eigenvalues -- 1.34696 1.38164 1.40404 1.41237 1.43394 Alpha virt. eigenvalues -- 1.46153 1.50547 1.60893 1.65088 1.65370 Alpha virt. eigenvalues -- 1.76050 1.87877 1.97636 2.24516 2.26581 Alpha virt. eigenvalues -- 2.67801 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.278032 0.406131 0.466681 -0.046702 -0.051778 0.413676 2 H 0.406131 0.464757 -0.041790 -0.002184 0.002227 -0.040362 3 C 0.466681 -0.041790 5.314332 0.390550 0.399157 -0.106740 4 H -0.046702 -0.002184 0.390550 0.469140 -0.023538 0.003047 5 H -0.051778 0.002227 0.399157 -0.023538 0.467042 0.000361 6 C 0.413676 -0.040362 -0.106740 0.003047 0.000361 5.312121 7 H -0.051048 0.002180 0.000746 -0.000021 0.001811 0.394893 8 H -0.045068 -0.002171 0.003172 -0.000058 -0.000018 0.388091 9 C -0.039740 0.000023 -0.036397 0.000535 -0.004502 -0.041945 10 H 0.000024 0.000003 0.000043 -0.000008 0.000299 0.000265 11 C -0.036387 0.000043 0.058779 -0.005215 -0.011955 -0.016792 12 H 0.000535 -0.000008 -0.005220 -0.000107 -0.000325 0.000116 13 H -0.004497 0.000298 -0.011947 -0.000325 0.000573 0.000337 14 C -0.041916 0.000265 -0.016788 0.000116 0.000337 0.134888 15 H -0.003639 0.000267 0.000348 -0.000006 0.000002 -0.014388 16 H 0.000658 -0.000010 0.000144 0.000000 -0.000006 -0.009239 7 8 9 10 11 12 1 C -0.051048 -0.045068 -0.039740 0.000024 -0.036387 0.000535 2 H 0.002180 -0.002171 0.000023 0.000003 0.000043 -0.000008 3 C 0.000746 0.003172 -0.036397 0.000043 0.058779 -0.005220 4 H -0.000021 -0.000058 0.000535 -0.000008 -0.005215 -0.000107 5 H 0.001811 -0.000018 -0.004502 0.000299 -0.011955 -0.000325 6 C 0.394893 0.388091 -0.041945 0.000265 -0.016792 0.000116 7 H 0.474093 -0.023903 -0.003647 0.000268 0.000349 -0.000006 8 H -0.023903 0.474054 0.000659 -0.000010 0.000144 0.000000 9 C -0.003647 0.000659 5.278061 0.406130 0.466694 -0.046706 10 H 0.000268 -0.000010 0.406130 0.464771 -0.041804 -0.002183 11 C 0.000349 0.000144 0.466694 -0.041804 5.314342 0.390553 12 H -0.000006 0.000000 -0.046706 -0.002183 0.390553 0.469129 13 H 0.000002 -0.000006 -0.051769 0.002228 0.399151 -0.023534 14 C -0.014405 -0.009239 0.413663 -0.040356 -0.106736 0.003047 15 H 0.000606 -0.000242 -0.051053 0.002180 0.000743 -0.000020 16 H -0.000242 -0.000019 -0.045071 -0.002171 0.003172 -0.000058 13 14 15 16 1 C -0.004497 -0.041916 -0.003639 0.000658 2 H 0.000298 0.000265 0.000267 -0.000010 3 C -0.011947 -0.016788 0.000348 0.000144 4 H -0.000325 0.000116 -0.000006 0.000000 5 H 0.000573 0.000337 0.000002 -0.000006 6 C 0.000337 0.134888 -0.014388 -0.009239 7 H 0.000002 -0.014405 0.000606 -0.000242 8 H -0.000006 -0.009239 -0.000242 -0.000019 9 C -0.051769 0.413663 -0.051053 -0.045071 10 H 0.002228 -0.040356 0.002180 -0.002171 11 C 0.399151 -0.106736 0.000743 0.003172 12 H -0.023534 0.003047 -0.000020 -0.000058 13 H 0.467015 0.000362 0.001811 -0.000018 14 C 0.000362 5.312122 0.394891 0.388090 15 H 0.001811 0.394891 0.474096 -0.023908 16 H -0.000018 0.388090 -0.023908 0.474070 Mulliken atomic charges: 1 1 C -0.244961 2 H 0.210328 3 C -0.415070 4 H 0.214774 5 H 0.220317 6 C -0.418328 7 H 0.218324 8 H 0.214615 9 C -0.244934 10 H 0.210321 11 C -0.415079 12 H 0.214788 13 H 0.220321 14 C -0.418338 15 H 0.218313 16 H 0.214609 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034633 3 C 0.020021 6 C 0.014612 9 C -0.034613 11 C 0.020029 14 C 0.014584 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 590.5204 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0179 Z= 0.0001 Tot= 0.0179 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.0232 YY= -35.6495 ZZ= -36.6688 XY= 0.0029 XZ= 1.9411 YZ= -0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2427 YY= 3.1310 ZZ= 2.1117 XY= 0.0029 XZ= 1.9411 YZ= -0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0022 YYY= -0.7509 ZZZ= 0.0002 XYY= -0.0004 XXY= 0.6990 XXZ= -0.0030 XZZ= 0.0011 YZZ= -0.0708 YYZ= 0.0002 XYZ= -0.1619 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.3132 YYYY= -308.1781 ZZZZ= -87.0092 XXXY= 0.0212 XXXZ= 13.6061 YYYX= 0.0082 YYYZ= -0.0048 ZZZX= 2.6535 ZZZY= -0.0014 XXYY= -115.6259 XXZZ= -77.8534 YYZZ= -68.8273 XXYZ= -0.0029 YYXZ= 4.1150 ZZXY= 0.0009 N-N= 2.283565759428D+02 E-N=-9.949981262085D+02 KE= 2.311314165050D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005656 0.000029467 0.000011543 2 1 0.000012554 -0.000007422 -0.000006250 3 6 -0.001632104 -0.000010388 0.000398298 4 1 0.000022414 0.000002328 -0.000007255 5 1 -0.000005347 0.000004515 0.000000918 6 6 0.021148278 0.000006942 -0.005207363 7 1 -0.000000404 -0.000008897 -0.000001480 8 1 -0.000030552 -0.000007295 0.000005867 9 6 0.000016722 -0.000010188 -0.000009535 10 1 -0.000006734 0.000006022 0.000000879 11 6 0.001598863 -0.000004711 -0.000380346 12 1 -0.000007748 0.000000110 0.000002135 13 1 0.000012848 0.000006538 -0.000008098 14 6 -0.021132158 0.000015111 0.005191853 15 1 -0.000018847 -0.000010825 0.000007023 16 1 0.000016558 -0.000011307 0.000001811 ------------------------------------------------------------------- Cartesian Forces: Max 0.021148278 RMS 0.004456779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005147156 RMS 0.000840469 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00011524 RMS(Int)= 0.00033647 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00033647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.436027 -0.007755 -0.300157 2 1 0 -1.806906 -0.002507 -1.310149 3 6 0 -1.075900 -1.203936 0.255010 4 1 0 -1.349837 -2.128591 -0.217798 5 1 0 -0.865844 -1.272686 1.304155 6 6 0 -1.033364 1.212232 0.254089 7 1 0 -0.895805 1.278226 1.317164 8 1 0 -1.349286 2.128854 -0.210103 9 6 0 1.435899 -0.008458 0.300208 10 1 0 1.806428 -0.003543 1.310337 11 6 0 1.075326 -1.204454 -0.255075 12 1 0 1.348527 -2.129250 0.217866 13 1 0 0.865303 -1.273118 -1.304224 14 6 0 1.034063 1.211753 -0.254096 15 1 0 0.896908 1.277815 -1.317228 16 1 0 1.350528 2.128191 0.210106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075947 0.000000 3 C 1.367023 2.104168 0.000000 4 H 2.124184 2.433592 1.074046 0.000000 5 H 2.121079 3.055084 1.072173 1.811950 0.000000 6 C 1.399176 2.126217 2.416542 3.388794 2.702872 7 H 2.135723 3.061561 2.705870 3.764127 2.551120 8 H 2.140264 2.441765 3.376175 4.257451 3.754619 9 C 2.934007 3.620645 2.782147 3.538873 2.811441 10 H 3.620390 4.463533 3.295826 4.100370 2.958344 11 C 2.782268 3.296228 2.210873 2.595542 2.490782 12 H 3.538761 4.100563 2.595270 2.733308 2.610970 13 H 2.811657 2.958916 2.490836 2.611322 3.130577 14 C 2.755116 3.265085 3.247566 4.103924 3.494314 15 H 2.851264 2.991636 3.538783 4.226134 4.060049 16 H 3.547890 4.101273 4.122212 5.059176 4.204189 6 7 8 9 10 6 C 0.000000 7 H 1.073967 0.000000 8 H 1.074931 1.806034 0.000000 9 C 2.754900 2.850719 3.547643 0.000000 10 H 3.264688 2.990826 4.100900 1.075953 0.000000 11 C 3.247490 3.538501 4.122100 1.367025 2.104093 12 H 4.103683 4.225680 5.058933 2.124188 2.433474 13 H 3.494315 4.059868 4.204154 2.121119 3.055072 14 C 2.128969 2.489512 2.554087 1.399157 2.126251 15 H 2.489837 3.186509 2.644878 2.135675 3.061568 16 H 2.554184 2.644622 2.732320 2.140251 2.441852 11 12 13 14 15 11 C 0.000000 12 H 1.074039 0.000000 13 H 1.072165 1.811967 0.000000 14 C 2.416559 3.388796 2.702930 0.000000 15 H 2.705857 3.764116 2.551162 1.073976 0.000000 16 H 3.376188 4.257448 3.754669 1.074938 1.806007 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 -1.436027 -0.007749 -0.300157 2 1 0 -1.806906 -0.002502 -1.310149 3 6 0 -1.075899 -1.203930 0.255010 4 1 0 -1.349836 -2.128585 -0.217798 5 1 0 -0.865843 -1.272679 1.304155 6 6 0 -1.033365 1.212238 0.254089 7 1 0 -0.895806 1.278232 1.317164 8 1 0 -1.349287 2.128860 -0.210103 9 6 0 1.435899 -0.008450 0.300208 10 1 0 1.806428 -0.003535 1.310337 11 6 0 1.075327 -1.204446 -0.255075 12 1 0 1.348528 -2.129242 0.217866 13 1 0 0.865304 -1.273110 -1.304224 14 6 0 1.034062 1.211760 -0.254096 15 1 0 0.896907 1.277822 -1.317228 16 1 0 1.350527 2.128198 0.210106 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5648000 3.7216407 2.3522432 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3506671240 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.617314350 A.U. after 8 cycles Convg = 0.3295D-08 -V/T = 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037145 -0.000066188 -0.000006173 2 1 0.000009473 -0.000009812 -0.000005725 3 6 -0.001637584 0.000115040 0.000405048 4 1 -0.000023298 -0.000111179 -0.000081976 5 1 0.000015444 0.000013428 0.000059546 6 6 0.021226825 0.000072727 -0.005199898 7 1 -0.000007019 -0.000006372 0.000009815 8 1 -0.000034328 0.000001589 0.000011527 9 6 -0.000014821 -0.000105871 0.000008181 10 1 -0.000003654 0.000003626 0.000000356 11 6 0.001604466 0.000120710 -0.000387048 12 1 0.000037847 -0.000113400 0.000076852 13 1 -0.000007928 0.000015454 -0.000066751 14 6 -0.021210680 0.000080972 0.005184370 15 1 -0.000012229 -0.000008299 -0.000004273 16 1 0.000020342 -0.000002425 -0.000003850 ------------------------------------------------------------------- Cartesian Forces: Max 0.021226825 RMS 0.004472288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005172884 RMS 0.000844513 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00009072 RMS(Int)= 0.00034625 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00034625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.435742 -0.007789 -0.300201 2 1 0 -1.806662 -0.002597 -1.310177 3 6 0 -1.075510 -1.204001 0.254975 4 1 0 -1.349771 -2.128747 -0.217914 5 1 0 -0.865672 -1.272743 1.304259 6 6 0 -1.033030 1.212331 0.254061 7 1 0 -0.895645 1.278337 1.317266 8 1 0 -1.349233 2.129046 -0.210127 9 6 0 1.435613 -0.008492 0.300252 10 1 0 1.806184 -0.003632 1.310365 11 6 0 1.074937 -1.204518 -0.255040 12 1 0 1.348460 -2.129407 0.217983 13 1 0 0.865130 -1.273175 -1.304327 14 6 0 1.033729 1.211852 -0.254068 15 1 0 0.896748 1.277926 -1.317330 16 1 0 1.350475 2.128383 0.210130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075947 0.000000 3 C 1.367081 2.104200 0.000000 4 H 2.124294 2.433579 1.074244 0.000000 5 H 2.121174 3.055161 1.072266 1.812210 0.000000 6 C 1.399313 2.126358 2.416705 3.389084 2.703057 7 H 2.135889 3.061731 2.706070 3.764469 2.551289 8 H 2.140482 2.441977 3.376455 4.257801 3.754912 9 C 2.933466 3.620202 2.781552 3.538692 2.811098 10 H 3.619947 4.463171 3.295283 4.100220 2.957954 11 C 2.781673 3.295685 2.210099 2.595146 2.490387 12 H 3.538581 4.100413 2.594875 2.733213 2.610794 13 H 2.811314 2.958526 2.490441 2.611146 3.130558 14 C 2.754622 3.264671 3.247208 4.103899 3.494184 15 H 2.850987 2.991357 3.538631 4.226226 4.060143 16 H 3.547770 4.101210 4.122159 5.059418 4.204293 6 7 8 9 10 6 C 0.000000 7 H 1.074074 0.000000 8 H 1.075091 1.806205 0.000000 9 C 2.754405 2.850441 3.547524 0.000000 10 H 3.264273 2.990547 4.100837 1.075953 0.000000 11 C 3.247133 3.538348 4.122047 1.367083 2.104125 12 H 4.103658 4.225772 5.059174 2.124298 2.433461 13 H 3.494185 4.059962 4.204258 2.121214 3.055150 14 C 2.128307 2.489176 2.553759 1.399293 2.126391 15 H 2.489502 3.186498 2.644756 2.135841 3.061739 16 H 2.553856 2.644501 2.732223 2.140469 2.442064 11 12 13 14 15 11 C 0.000000 12 H 1.074236 0.000000 13 H 1.072258 1.812227 0.000000 14 C 2.416722 3.389085 2.703115 0.000000 15 H 2.706057 3.764458 2.551330 1.074083 0.000000 16 H 3.376468 4.257798 3.754962 1.075098 1.806178 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 -1.435742 -0.007782 -0.300201 2 1 0 -1.806662 -0.002589 -1.310177 3 6 0 -1.075511 -1.203993 0.254975 4 1 0 -1.349772 -2.128740 -0.217914 5 1 0 -0.865672 -1.272736 1.304259 6 6 0 -1.033030 1.212338 0.254061 7 1 0 -0.895645 1.278344 1.317266 8 1 0 -1.349232 2.129054 -0.210127 9 6 0 1.435613 -0.008486 0.300252 10 1 0 1.806184 -0.003626 1.310365 11 6 0 1.074936 -1.204512 -0.255040 12 1 0 1.348458 -2.129401 0.217983 13 1 0 0.865130 -1.273169 -1.304327 14 6 0 1.033730 1.211859 -0.254068 15 1 0 0.896749 1.277932 -1.317330 16 1 0 1.350476 2.128389 0.210130 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5641919 3.7232513 2.3527544 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3575719349 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.617339178 A.U. after 8 cycles Convg = 0.6215D-08 -V/T = 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014711 -0.000021105 0.000054354 2 1 0.000014408 -0.000002715 -0.000004738 3 6 -0.001720391 0.000056051 0.000390819 4 1 0.000026743 0.000006597 -0.000011557 5 1 0.000002998 0.000008006 -0.000010581 6 6 0.021170578 0.000073783 -0.005214484 7 1 -0.000018686 -0.000011514 -0.000067278 8 1 0.000002130 -0.000099835 0.000056474 9 6 0.000007694 -0.000060789 -0.000052331 10 1 -0.000008587 0.000010722 -0.000000628 11 6 0.001687174 0.000061681 -0.000372859 12 1 -0.000012080 0.000004379 0.000006437 13 1 0.000004508 0.000010035 0.000003399 14 6 -0.021154425 0.000082005 0.005198875 15 1 -0.000000595 -0.000013459 0.000072898 16 1 -0.000016181 -0.000103843 -0.000048800 ------------------------------------------------------------------- Cartesian Forces: Max 0.021170578 RMS 0.004463016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005136618 RMS 0.000839187 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- -0.02559 0.00836 0.01877 0.02306 0.02877 Eigenvalues --- 0.03396 0.03839 0.04267 0.04624 0.04943 Eigenvalues --- 0.05487 0.05655 0.05665 0.06174 0.06605 Eigenvalues --- 0.06812 0.07043 0.07137 0.08042 0.08069 Eigenvalues --- 0.09124 0.10255 0.11049 0.13104 0.13265 Eigenvalues --- 0.14157 0.15119 0.15239 0.27654 0.29138 Eigenvalues --- 0.29318 0.29439 0.29975 0.31558 0.31957 Eigenvalues --- 0.32092 0.35641 0.36011 0.36488 0.36489 Eigenvalues --- 0.43915 0.48422 Eigenvectors required to have negative eigenvalues: R15 R7 R17 R19 R10 1 0.35541 -0.31922 0.24428 0.24426 -0.22692 R8 R16 R18 R9 R11 1 -0.22688 0.18518 0.18512 -0.14917 -0.14914 RFO step: Lambda0=2.435034519D-03 Lambda=-3.18854995D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.557 Iteration 1 RMS(Cart)= 0.01246349 RMS(Int)= 0.00026371 Iteration 2 RMS(Cart)= 0.00017421 RMS(Int)= 0.00018435 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00018435 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03324 0.00000 0.00000 -0.00032 -0.00032 2.03292 R2 2.58339 0.00005 0.00000 0.01355 0.01351 2.59690 R3 2.64408 0.00104 0.00000 -0.01137 -0.01139 2.63269 R4 5.20610 -0.00258 0.00000 -0.04985 -0.04978 5.15631 R5 2.03002 -0.00008 0.00000 -0.00087 -0.00095 2.02907 R6 2.02627 0.00004 0.00000 0.00013 0.00012 2.02639 R7 4.17654 0.00019 0.00000 -0.16559 -0.16570 4.01084 R8 4.90359 0.00028 0.00000 -0.11883 -0.11869 4.78490 R9 4.70628 0.00011 0.00000 -0.08998 -0.09006 4.61622 R10 4.90411 0.00027 0.00000 -0.11893 -0.11879 4.78532 R11 4.70618 0.00010 0.00000 -0.08999 -0.09007 4.61611 R12 2.02953 0.00077 0.00000 0.00077 0.00076 2.03029 R13 2.03134 0.00125 0.00000 -0.00003 -0.00002 2.03132 R14 5.20569 -0.00257 0.00000 -0.04977 -0.04970 5.15598 R15 4.02311 -0.00515 0.00000 -0.03183 -0.03182 3.99129 R16 4.70509 -0.00265 0.00000 -0.02335 -0.02334 4.68174 R17 4.82672 -0.00275 0.00000 -0.01594 -0.01596 4.81076 R18 4.70447 -0.00264 0.00000 -0.02328 -0.02327 4.68120 R19 4.82654 -0.00275 0.00000 -0.01587 -0.01589 4.81065 R20 2.03326 0.00000 0.00000 -0.00033 -0.00033 2.03293 R21 2.58339 0.00004 0.00000 0.01354 0.01350 2.59689 R22 2.64404 0.00105 0.00000 -0.01135 -0.01137 2.63267 R23 2.03000 -0.00008 0.00000 -0.00087 -0.00095 2.02905 R24 2.02625 0.00004 0.00000 0.00014 0.00012 2.02638 R25 2.02954 0.00077 0.00000 0.00077 0.00075 2.03030 R26 2.03135 0.00125 0.00000 -0.00003 -0.00002 2.03133 A1 2.06720 -0.00001 0.00000 0.00019 0.00015 2.06736 A2 2.05646 0.00008 0.00000 0.00127 0.00126 2.05772 A3 1.89927 0.00016 0.00000 0.00263 0.00262 1.90189 A4 2.12503 -0.00014 0.00000 -0.00393 -0.00392 2.12111 A5 1.71557 0.00056 0.00000 -0.01360 -0.01360 1.70198 A6 2.10271 0.00014 0.00000 -0.01650 -0.01711 2.08560 A7 2.10023 0.00012 0.00000 -0.00531 -0.00622 2.09401 A8 1.73447 -0.00031 0.00000 0.01527 0.01523 1.74970 A9 2.15612 -0.00036 0.00000 0.02459 0.02467 2.18079 A10 1.54623 -0.00029 0.00000 0.01081 0.01075 1.55698 A11 2.01039 -0.00014 0.00000 -0.00443 -0.00546 2.00493 A12 1.49592 0.00002 0.00000 0.01718 0.01739 1.51331 A13 1.47001 0.00011 0.00000 0.00991 0.00999 1.47999 A14 1.37787 0.00001 0.00000 0.02303 0.02300 1.40087 A15 2.04700 -0.00005 0.00000 0.04119 0.04129 2.08829 A16 0.72764 -0.00007 0.00000 0.01567 0.01573 0.74337 A17 2.07437 -0.00037 0.00000 0.00011 0.00012 2.07449 A18 2.08052 -0.00057 0.00000 -0.00040 -0.00040 2.08012 A19 1.44854 0.00031 0.00000 -0.00903 -0.00901 1.43954 A20 1.56676 0.00036 0.00000 -0.00815 -0.00815 1.55862 A21 2.18260 0.00107 0.00000 -0.00658 -0.00658 2.17602 A22 1.99619 -0.00026 0.00000 -0.00132 -0.00135 1.99484 A23 1.46646 0.00063 0.00000 0.00070 0.00068 1.46714 A24 2.12209 0.00132 0.00000 0.00539 0.00539 2.12748 A25 1.44595 0.00057 0.00000 0.00247 0.00247 1.44842 A26 2.27650 0.00118 0.00000 0.01170 0.01170 2.28820 A27 1.50364 0.00042 0.00000 0.00618 0.00617 1.50980 A28 1.53189 0.00052 0.00000 0.00714 0.00715 1.53904 A29 0.83307 0.00072 0.00000 0.00506 0.00507 0.83814 A30 0.82667 0.00075 0.00000 0.00399 0.00399 0.83066 A31 0.73193 0.00075 0.00000 0.00292 0.00293 0.73486 A32 1.89904 0.00016 0.00000 0.00264 0.00263 1.90167 A33 1.71568 0.00055 0.00000 -0.01361 -0.01360 1.70207 A34 2.06707 -0.00001 0.00000 0.00024 0.00020 2.06727 A35 2.05654 0.00007 0.00000 0.00123 0.00122 2.05776 A36 2.12508 -0.00014 0.00000 -0.00395 -0.00394 2.12114 A37 1.73436 -0.00031 0.00000 0.01528 0.01524 1.74960 A38 0.72759 -0.00007 0.00000 0.01568 0.01574 0.74333 A39 2.15594 -0.00036 0.00000 0.02461 0.02469 2.18063 A40 1.49568 0.00003 0.00000 0.01722 0.01743 1.51311 A41 1.37797 0.00001 0.00000 0.02304 0.02301 1.40098 A42 1.54609 -0.00029 0.00000 0.01083 0.01077 1.55685 A43 1.46971 0.00011 0.00000 0.00995 0.01003 1.47974 A44 2.04707 -0.00005 0.00000 0.04120 0.04131 2.08838 A45 2.10272 0.00014 0.00000 -0.01649 -0.01711 2.08561 A46 2.10030 0.00011 0.00000 -0.00533 -0.00624 2.09407 A47 2.01044 -0.00014 0.00000 -0.00441 -0.00545 2.00500 A48 0.83308 0.00072 0.00000 0.00506 0.00507 0.83816 A49 0.82665 0.00075 0.00000 0.00400 0.00399 0.83064 A50 1.44840 0.00031 0.00000 -0.00901 -0.00898 1.43942 A51 1.46679 0.00062 0.00000 0.00067 0.00065 1.46744 A52 2.27654 0.00118 0.00000 0.01167 0.01167 2.28822 A53 0.73200 0.00075 0.00000 0.00291 0.00292 0.73492 A54 1.56656 0.00037 0.00000 -0.00812 -0.00812 1.55844 A55 2.12252 0.00131 0.00000 0.00534 0.00535 2.12786 A56 1.50368 0.00042 0.00000 0.00615 0.00613 1.50981 A57 2.18244 0.00108 0.00000 -0.00656 -0.00656 2.17588 A58 1.44628 0.00056 0.00000 0.00244 0.00244 1.44872 A59 1.53197 0.00052 0.00000 0.00711 0.00712 1.53909 A60 2.07431 -0.00037 0.00000 0.00013 0.00014 2.07445 A61 2.08052 -0.00057 0.00000 -0.00041 -0.00041 2.08011 A62 1.99612 -0.00026 0.00000 -0.00131 -0.00133 1.99478 D1 -0.22546 0.00031 0.00000 -0.03922 -0.03895 -0.26441 D2 -2.95546 0.00003 0.00000 0.03554 0.03545 -2.92000 D3 1.61830 0.00025 0.00000 -0.01169 -0.01180 1.60650 D4 1.63530 0.00017 0.00000 -0.00867 -0.00865 1.62665 D5 1.21371 0.00025 0.00000 -0.01952 -0.01957 1.19414 D6 -3.08180 0.00059 0.00000 -0.02949 -0.02922 -3.11103 D7 0.47139 0.00031 0.00000 0.04527 0.04518 0.51657 D8 -1.23804 0.00053 0.00000 -0.00196 -0.00207 -1.24011 D9 -1.22104 0.00045 0.00000 0.00106 0.00108 -1.21996 D10 -1.64264 0.00052 0.00000 -0.00979 -0.00984 -1.65247 D11 -2.26272 -0.00026 0.00000 -0.03326 -0.03303 -2.29575 D12 1.29047 -0.00054 0.00000 0.04150 0.04138 1.33185 D13 -0.41896 -0.00032 0.00000 -0.00574 -0.00587 -0.42483 D14 -0.40196 -0.00040 0.00000 -0.00272 -0.00273 -0.40469 D15 -0.82355 -0.00032 0.00000 -0.01357 -0.01364 -0.83719 D16 2.87773 -0.00098 0.00000 -0.00344 -0.00343 2.87430 D17 0.29519 0.00143 0.00000 0.00010 0.00012 0.29531 D18 -2.02327 0.00001 0.00000 -0.00792 -0.00794 -2.03121 D19 -1.19639 0.00071 0.00000 -0.00243 -0.00240 -1.19879 D20 -1.62014 0.00028 0.00000 -0.00457 -0.00455 -1.62469 D21 -0.54743 -0.00127 0.00000 -0.01327 -0.01328 -0.56071 D22 -3.12997 0.00114 0.00000 -0.00973 -0.00973 -3.13970 D23 0.83475 -0.00028 0.00000 -0.01775 -0.01779 0.81697 D24 1.66163 0.00043 0.00000 -0.01227 -0.01225 1.64938 D25 1.23788 -0.00001 0.00000 -0.01440 -0.01440 1.22348 D26 2.45585 0.00003 0.00000 0.00025 0.00026 2.45611 D27 1.44306 -0.00031 0.00000 0.00065 0.00064 1.44370 D28 -2.15031 0.00009 0.00000 -0.00363 -0.00367 -2.15398 D29 -0.05404 -0.00048 0.00000 -0.00191 -0.00192 -0.05596 D30 1.99036 0.00010 0.00000 0.00066 0.00067 1.99104 D31 -1.66435 0.00037 0.00000 -0.00538 -0.00538 -1.66973 D32 -2.67714 0.00003 0.00000 -0.00499 -0.00500 -2.68215 D33 0.01268 0.00042 0.00000 -0.00926 -0.00932 0.00336 D34 2.10895 -0.00015 0.00000 -0.00754 -0.00757 2.10138 D35 -2.12983 0.00044 0.00000 -0.00497 -0.00497 -2.13481 D36 0.96092 0.00006 0.00000 0.00258 0.00275 0.96367 D37 -2.14996 0.00008 0.00000 -0.00369 -0.00374 -2.15370 D38 0.01284 0.00042 0.00000 -0.00927 -0.00933 0.00351 D39 -0.05359 -0.00049 0.00000 -0.00199 -0.00200 -0.05559 D40 2.10921 -0.00015 0.00000 -0.00757 -0.00759 2.10162 D41 1.99060 0.00010 0.00000 0.00059 0.00060 1.99120 D42 -2.12979 0.00044 0.00000 -0.00499 -0.00499 -2.13477 D43 2.45605 0.00003 0.00000 0.00020 0.00021 2.45626 D44 -1.66434 0.00037 0.00000 -0.00537 -0.00538 -1.66972 D45 1.44336 -0.00031 0.00000 0.00058 0.00057 1.44394 D46 -2.67702 0.00003 0.00000 -0.00500 -0.00502 -2.68204 D47 -0.41902 -0.00032 0.00000 -0.00574 -0.00587 -0.42489 D48 -0.40207 -0.00040 0.00000 -0.00272 -0.00272 -0.40480 D49 -0.82361 -0.00032 0.00000 -0.01357 -0.01364 -0.83726 D50 -2.26235 -0.00027 0.00000 -0.03333 -0.03310 -2.29545 D51 1.29043 -0.00054 0.00000 0.04151 0.04139 1.33182 D52 1.61798 0.00025 0.00000 -0.01167 -0.01177 1.60621 D53 1.63492 0.00017 0.00000 -0.00864 -0.00862 1.62630 D54 1.21338 0.00025 0.00000 -0.01950 -0.01955 1.19384 D55 -0.22536 0.00031 0.00000 -0.03926 -0.03900 -0.26436 D56 -2.95576 0.00003 0.00000 0.03558 0.03549 -2.92027 D57 -1.23832 0.00053 0.00000 -0.00193 -0.00203 -1.24036 D58 -1.22138 0.00045 0.00000 0.00109 0.00111 -1.22026 D59 -1.64292 0.00053 0.00000 -0.00976 -0.00981 -1.65273 D60 -3.08166 0.00058 0.00000 -0.02953 -0.02926 -3.11092 D61 0.47112 0.00031 0.00000 0.04532 0.04523 0.51636 D62 -2.02292 0.00001 0.00000 -0.00795 -0.00797 -2.03089 D63 -1.19600 0.00071 0.00000 -0.00247 -0.00244 -1.19844 D64 -1.61981 0.00028 0.00000 -0.00458 -0.00457 -1.62438 D65 2.87776 -0.00098 0.00000 -0.00344 -0.00344 2.87432 D66 0.29550 0.00142 0.00000 0.00005 0.00006 0.29557 D67 0.83503 -0.00028 0.00000 -0.01778 -0.01781 0.81722 D68 1.66195 0.00042 0.00000 -0.01229 -0.01228 1.64967 D69 1.23814 -0.00001 0.00000 -0.01441 -0.01441 1.22373 D70 -0.54747 -0.00127 0.00000 -0.01327 -0.01328 -0.56075 D71 -3.12973 0.00113 0.00000 -0.00978 -0.00978 -3.13951 Item Value Threshold Converged? Maximum Force 0.005147 0.000450 NO RMS Force 0.000840 0.000300 NO Maximum Displacement 0.083008 0.001800 NO RMS Displacement 0.012450 0.001200 NO Predicted change in Energy=-4.008624D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.416673 -0.005570 -0.301223 2 1 0 -1.789460 -0.001903 -1.310339 3 6 0 -1.031615 -1.204006 0.250108 4 1 0 -1.328930 -2.122212 -0.220435 5 1 0 -0.851544 -1.275346 1.304788 6 6 0 -1.024853 1.210891 0.253384 7 1 0 -0.889011 1.276033 1.317150 8 1 0 -1.349352 2.125975 -0.207906 9 6 0 1.416561 -0.006291 0.301274 10 1 0 1.789029 -0.002906 1.310512 11 6 0 1.031029 -1.204520 -0.250165 12 1 0 1.327647 -2.122884 0.220490 13 1 0 0.850996 -1.275766 -1.304853 14 6 0 1.025546 1.210389 -0.253394 15 1 0 0.890069 1.275606 -1.317207 16 1 0 1.350573 2.125282 0.207920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075777 0.000000 3 C 1.374222 2.110538 0.000000 4 H 2.120000 2.428103 1.073735 0.000000 5 H 2.123906 3.056179 1.072318 1.808697 0.000000 6 C 1.393158 2.121490 2.414909 3.380317 2.704970 7 H 2.130743 3.057389 2.703611 3.755765 2.551685 8 H 2.134648 2.436579 3.376316 4.248254 3.755668 9 C 2.896588 3.588298 2.725933 3.505285 2.786009 10 H 3.588067 4.435588 3.243938 4.069020 2.931171 11 C 2.726047 3.244289 2.122445 2.532281 2.442739 12 H 3.505210 4.069196 2.532061 2.692920 2.577381 13 H 2.786214 2.931682 2.442801 2.577694 3.115905 14 C 2.728603 3.242073 3.211656 4.080548 3.482855 15 H 2.827488 2.968492 3.506825 4.203811 4.051596 16 H 3.529505 4.085318 4.093991 5.040280 4.197226 6 7 8 9 10 6 C 0.000000 7 H 1.074381 0.000000 8 H 1.074927 1.805577 0.000000 9 C 2.728429 2.827017 3.529320 0.000000 10 H 3.241720 2.967764 4.084992 1.075781 0.000000 11 C 3.211607 3.506590 4.093921 1.374217 2.110486 12 H 4.080367 4.203436 5.040104 2.120000 2.428030 13 H 3.482868 4.051444 4.197221 2.123929 3.056176 14 C 2.112098 2.477185 2.545684 1.393147 2.121507 15 H 2.477472 3.178830 2.639826 2.130712 3.057389 16 H 2.545746 2.639573 2.731758 2.134636 2.436623 11 12 13 14 15 11 C 0.000000 12 H 1.073728 0.000000 13 H 1.072313 1.808722 0.000000 14 C 2.414917 3.380317 2.704995 0.000000 15 H 2.703603 3.755758 2.551701 1.074386 0.000000 16 H 3.376318 4.248246 3.755687 1.074933 1.805554 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 -1.417686 -0.005750 -0.296418 2 1 0 -1.793893 -0.002089 -1.304263 3 6 0 -1.030742 -1.204180 0.253604 4 1 0 -1.329636 -2.122390 -0.215928 5 1 0 -0.847094 -1.275517 1.307668 6 6 0 -1.024006 1.210717 0.256858 7 1 0 -0.884559 1.275862 1.320157 8 1 0 -1.350083 2.125796 -0.203329 9 6 0 1.417575 -0.006425 0.296468 10 1 0 1.793463 -0.003035 1.304437 11 6 0 1.030194 -1.204661 -0.253660 12 1 0 1.328421 -2.123020 0.215987 13 1 0 0.846586 -1.275910 -1.307731 14 6 0 1.024662 1.210248 -0.256871 15 1 0 0.885577 1.275462 -1.320218 16 1 0 1.351236 2.125146 0.203339 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5727884 3.8446752 2.4020771 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.7414699031 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.617801325 A.U. after 11 cycles Convg = 0.5296D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002864915 0.005554288 0.000474536 2 1 0.000178153 -0.000296605 -0.000155850 3 6 0.002328882 -0.002052973 -0.000169352 4 1 0.000301493 -0.001228380 0.000093835 5 1 -0.000670038 -0.000002232 0.000535419 6 6 0.010581910 -0.002451900 -0.003999167 7 1 0.001139999 0.000179237 -0.000528067 8 1 0.000849021 0.000306356 -0.000389066 9 6 0.002885806 0.005531699 -0.000474610 10 1 -0.000172729 -0.000288738 0.000152021 11 6 -0.002358437 -0.002050395 0.000182768 12 1 -0.000289465 -0.001230564 -0.000099207 13 1 0.000675008 -0.000002298 -0.000539571 14 6 -0.010567116 -0.002448763 0.003991271 15 1 -0.001157189 0.000177679 0.000530706 16 1 -0.000860383 0.000303590 0.000394333 ------------------------------------------------------------------- Cartesian Forces: Max 0.010581910 RMS 0.002797586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003347291 RMS 0.000647797 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 --- -0.02852 0.00826 0.01880 0.02324 0.02889 Eigenvalues --- 0.03411 0.03851 0.04245 0.04598 0.05022 Eigenvalues --- 0.05525 0.05729 0.05734 0.06134 0.06602 Eigenvalues --- 0.06797 0.07054 0.07136 0.08030 0.08034 Eigenvalues --- 0.09142 0.10279 0.10758 0.13088 0.13265 Eigenvalues --- 0.14127 0.14996 0.15101 0.27566 0.28677 Eigenvalues --- 0.29120 0.29365 0.29839 0.31346 0.31692 Eigenvalues --- 0.31718 0.35596 0.35943 0.36488 0.36489 Eigenvalues --- 0.43900 0.48353 Eigenvectors required to have negative eigenvalues: R7 R15 R10 R8 R19 1 -0.34328 0.33346 -0.24344 -0.24333 0.22612 R17 R18 R16 R9 R11 1 0.22608 0.16114 0.16114 -0.16035 -0.16033 RFO step: Lambda0=2.354752795D-04 Lambda=-1.93496590D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.775 Iteration 1 RMS(Cart)= 0.01185504 RMS(Int)= 0.00021112 Iteration 2 RMS(Cart)= 0.00013695 RMS(Int)= 0.00013672 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00013672 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03292 0.00008 0.00000 -0.00015 -0.00015 2.03278 R2 2.59690 0.00335 0.00000 0.01609 0.01606 2.61296 R3 2.63269 -0.00080 0.00000 -0.00638 -0.00645 2.62623 R4 5.15631 -0.00141 0.00000 -0.06451 -0.06439 5.09193 R5 2.02907 0.00090 0.00000 0.00301 0.00295 2.03202 R6 2.02639 0.00024 0.00000 0.00183 0.00180 2.02818 R7 4.01084 -0.00039 0.00000 -0.13822 -0.13837 3.87247 R8 4.78490 -0.00002 0.00000 -0.09948 -0.09942 4.68548 R9 4.61622 0.00022 0.00000 -0.07352 -0.07352 4.54270 R10 4.78532 -0.00002 0.00000 -0.09964 -0.09958 4.68574 R11 4.61611 0.00021 0.00000 -0.07354 -0.07354 4.54257 R12 2.03029 0.00048 0.00000 0.00047 0.00039 2.03068 R13 2.03132 0.00074 0.00000 0.00046 0.00041 2.03173 R14 5.15598 -0.00140 0.00000 -0.06438 -0.06426 5.09172 R15 3.99129 -0.00257 0.00000 -0.08374 -0.08372 3.90756 R16 4.68174 -0.00206 0.00000 -0.06646 -0.06642 4.61532 R17 4.81076 -0.00157 0.00000 -0.05812 -0.05813 4.75263 R18 4.68120 -0.00206 0.00000 -0.06632 -0.06629 4.61492 R19 4.81065 -0.00157 0.00000 -0.05801 -0.05802 4.75263 R20 2.03293 0.00008 0.00000 -0.00015 -0.00015 2.03278 R21 2.59689 0.00335 0.00000 0.01609 0.01606 2.61295 R22 2.63267 -0.00079 0.00000 -0.00636 -0.00644 2.62623 R23 2.02905 0.00090 0.00000 0.00301 0.00296 2.03201 R24 2.02638 0.00024 0.00000 0.00183 0.00180 2.02818 R25 2.03030 0.00048 0.00000 0.00047 0.00038 2.03068 R26 2.03133 0.00074 0.00000 0.00046 0.00040 2.03173 A1 2.06736 -0.00023 0.00000 -0.00220 -0.00224 2.06511 A2 2.05772 0.00034 0.00000 0.00275 0.00270 2.06042 A3 1.90189 0.00032 0.00000 0.00393 0.00394 1.90583 A4 2.12111 -0.00023 0.00000 -0.00640 -0.00655 2.11456 A5 1.70198 -0.00003 0.00000 -0.01061 -0.01056 1.69142 A6 2.08560 0.00071 0.00000 -0.00738 -0.00788 2.07771 A7 2.09401 -0.00031 0.00000 -0.01027 -0.01088 2.08313 A8 1.74970 -0.00020 0.00000 0.01411 0.01410 1.76380 A9 2.18079 0.00002 0.00000 0.02323 0.02335 2.20414 A10 1.55698 -0.00013 0.00000 0.00998 0.01002 1.56699 A11 2.00493 -0.00039 0.00000 -0.00882 -0.00953 1.99540 A12 1.51331 -0.00052 0.00000 0.00827 0.00831 1.52162 A13 1.47999 0.00007 0.00000 0.00959 0.00958 1.48958 A14 1.40087 0.00030 0.00000 0.02185 0.02184 1.42271 A15 2.08829 0.00029 0.00000 0.03547 0.03559 2.12388 A16 0.74337 0.00011 0.00000 0.01334 0.01337 0.75674 A17 2.07449 0.00021 0.00000 -0.00252 -0.00261 2.07188 A18 2.08012 -0.00060 0.00000 -0.00460 -0.00471 2.07541 A19 1.43954 0.00091 0.00000 0.00284 0.00285 1.44238 A20 1.55862 0.00038 0.00000 0.00234 0.00238 1.56100 A21 2.17602 0.00097 0.00000 0.01068 0.01078 2.18680 A22 1.99484 -0.00009 0.00000 -0.00476 -0.00484 1.99000 A23 1.46714 -0.00007 0.00000 0.00216 0.00215 1.46930 A24 2.12748 0.00031 0.00000 0.01178 0.01184 2.13932 A25 1.44842 -0.00019 0.00000 0.00288 0.00285 1.45126 A26 2.28820 0.00013 0.00000 0.01610 0.01613 2.30433 A27 1.50980 -0.00003 0.00000 0.00688 0.00683 1.51663 A28 1.53904 0.00006 0.00000 0.00673 0.00672 1.54575 A29 0.83814 0.00028 0.00000 0.00999 0.01006 0.84820 A30 0.83066 0.00008 0.00000 0.00860 0.00865 0.83931 A31 0.73486 0.00050 0.00000 0.00904 0.00911 0.74397 A32 1.90167 0.00032 0.00000 0.00396 0.00396 1.90564 A33 1.70207 -0.00003 0.00000 -0.01063 -0.01058 1.69149 A34 2.06727 -0.00022 0.00000 -0.00215 -0.00219 2.06508 A35 2.05776 0.00034 0.00000 0.00271 0.00267 2.06042 A36 2.12114 -0.00023 0.00000 -0.00642 -0.00657 2.11458 A37 1.74960 -0.00020 0.00000 0.01413 0.01412 1.76372 A38 0.74333 0.00011 0.00000 0.01335 0.01338 0.75672 A39 2.18063 0.00002 0.00000 0.02327 0.02339 2.20402 A40 1.51311 -0.00052 0.00000 0.00835 0.00839 1.52150 A41 1.40098 0.00030 0.00000 0.02186 0.02184 1.42283 A42 1.55685 -0.00013 0.00000 0.01001 0.01005 1.56690 A43 1.47974 0.00007 0.00000 0.00967 0.00966 1.48940 A44 2.08838 0.00029 0.00000 0.03548 0.03561 2.12399 A45 2.08561 0.00071 0.00000 -0.00739 -0.00789 2.07772 A46 2.09407 -0.00032 0.00000 -0.01030 -0.01091 2.08315 A47 2.00500 -0.00039 0.00000 -0.00882 -0.00954 1.99546 A48 0.83816 0.00028 0.00000 0.00998 0.01006 0.84821 A49 0.83064 0.00008 0.00000 0.00861 0.00865 0.83929 A50 1.43942 0.00091 0.00000 0.00288 0.00289 1.44231 A51 1.46744 -0.00008 0.00000 0.00210 0.00209 1.46953 A52 2.28822 0.00013 0.00000 0.01605 0.01608 2.30430 A53 0.73492 0.00050 0.00000 0.00902 0.00909 0.74401 A54 1.55844 0.00038 0.00000 0.00239 0.00243 1.56087 A55 2.12786 0.00031 0.00000 0.01169 0.01175 2.13961 A56 1.50981 -0.00003 0.00000 0.00683 0.00678 1.51659 A57 2.17588 0.00097 0.00000 0.01072 0.01082 2.18670 A58 1.44872 -0.00020 0.00000 0.00281 0.00278 1.45150 A59 1.53909 0.00005 0.00000 0.00668 0.00666 1.54575 A60 2.07445 0.00021 0.00000 -0.00249 -0.00259 2.07186 A61 2.08011 -0.00060 0.00000 -0.00461 -0.00472 2.07539 A62 1.99478 -0.00009 0.00000 -0.00473 -0.00482 1.98996 D1 -0.26441 0.00003 0.00000 -0.03255 -0.03238 -0.29680 D2 -2.92000 0.00012 0.00000 0.03084 0.03077 -2.88923 D3 1.60650 0.00003 0.00000 -0.00869 -0.00869 1.59781 D4 1.62665 -0.00006 0.00000 -0.00795 -0.00787 1.61878 D5 1.19414 -0.00002 0.00000 -0.01524 -0.01520 1.17894 D6 -3.11103 0.00040 0.00000 -0.01030 -0.01020 -3.12122 D7 0.51657 0.00049 0.00000 0.05310 0.05296 0.56953 D8 -1.24011 0.00040 0.00000 0.01357 0.01350 -1.22661 D9 -1.21996 0.00031 0.00000 0.01430 0.01432 -1.20565 D10 -1.65247 0.00035 0.00000 0.00702 0.00699 -1.64548 D11 -2.29575 -0.00024 0.00000 -0.02929 -0.02920 -2.32495 D12 1.33185 -0.00016 0.00000 0.03410 0.03395 1.36580 D13 -0.42483 -0.00024 0.00000 -0.00543 -0.00551 -0.43034 D14 -0.40469 -0.00034 0.00000 -0.00469 -0.00469 -0.40938 D15 -0.83719 -0.00030 0.00000 -0.01197 -0.01202 -0.84921 D16 2.87430 -0.00035 0.00000 -0.00666 -0.00661 2.86768 D17 0.29531 0.00058 0.00000 0.01764 0.01767 0.31297 D18 -2.03121 0.00005 0.00000 -0.00186 -0.00182 -2.03303 D19 -1.19879 0.00037 0.00000 0.00817 0.00828 -1.19051 D20 -1.62469 0.00024 0.00000 0.00295 0.00296 -1.62173 D21 -0.56071 -0.00081 0.00000 -0.02958 -0.02954 -0.59026 D22 -3.13970 0.00013 0.00000 -0.00529 -0.00526 3.13822 D23 0.81697 -0.00041 0.00000 -0.02478 -0.02475 0.79222 D24 1.64938 -0.00009 0.00000 -0.01476 -0.01465 1.63473 D25 1.22348 -0.00021 0.00000 -0.01998 -0.01997 1.20352 D26 2.45611 0.00029 0.00000 0.00272 0.00271 2.45882 D27 1.44370 -0.00024 0.00000 -0.00091 -0.00098 1.44272 D28 -2.15398 -0.00010 0.00000 0.00110 0.00115 -2.15284 D29 -0.05596 -0.00004 0.00000 -0.00248 -0.00251 -0.05847 D30 1.99104 -0.00019 0.00000 -0.00166 -0.00168 1.98936 D31 -1.66973 0.00014 0.00000 -0.00354 -0.00358 -1.67331 D32 -2.68215 -0.00039 0.00000 -0.00717 -0.00726 -2.68940 D33 0.00336 -0.00025 0.00000 -0.00516 -0.00514 -0.00178 D34 2.10138 -0.00019 0.00000 -0.00874 -0.00879 2.09259 D35 -2.13481 -0.00034 0.00000 -0.00792 -0.00796 -2.14277 D36 0.96367 -0.00046 0.00000 -0.00127 -0.00121 0.96246 D37 -2.15370 -0.00010 0.00000 0.00101 0.00106 -2.15264 D38 0.00351 -0.00024 0.00000 -0.00519 -0.00517 -0.00165 D39 -0.05559 -0.00005 0.00000 -0.00260 -0.00263 -0.05822 D40 2.10162 -0.00019 0.00000 -0.00880 -0.00885 2.09277 D41 1.99120 -0.00019 0.00000 -0.00174 -0.00176 1.98944 D42 -2.13477 -0.00034 0.00000 -0.00794 -0.00798 -2.14276 D43 2.45626 0.00029 0.00000 0.00266 0.00265 2.45891 D44 -1.66972 0.00014 0.00000 -0.00354 -0.00358 -1.67329 D45 1.44394 -0.00025 0.00000 -0.00100 -0.00107 1.44287 D46 -2.68204 -0.00039 0.00000 -0.00720 -0.00729 -2.68933 D47 -0.42489 -0.00024 0.00000 -0.00542 -0.00550 -0.43039 D48 -0.40480 -0.00034 0.00000 -0.00467 -0.00467 -0.40946 D49 -0.83726 -0.00030 0.00000 -0.01197 -0.01201 -0.84927 D50 -2.29545 -0.00025 0.00000 -0.02940 -0.02931 -2.32476 D51 1.33182 -0.00016 0.00000 0.03413 0.03398 1.36580 D52 1.60621 0.00003 0.00000 -0.00864 -0.00864 1.59756 D53 1.62630 -0.00006 0.00000 -0.00789 -0.00781 1.61849 D54 1.19384 -0.00002 0.00000 -0.01519 -0.01516 1.17868 D55 -0.26436 0.00003 0.00000 -0.03262 -0.03246 -0.29681 D56 -2.92027 0.00012 0.00000 0.03091 0.03084 -2.88943 D57 -1.24036 0.00040 0.00000 0.01364 0.01357 -1.22679 D58 -1.22026 0.00031 0.00000 0.01438 0.01440 -1.20587 D59 -1.65273 0.00035 0.00000 0.00708 0.00705 -1.64567 D60 -3.11092 0.00040 0.00000 -0.01035 -0.01025 -3.12116 D61 0.51636 0.00049 0.00000 0.05319 0.05305 0.56940 D62 -2.03089 0.00005 0.00000 -0.00191 -0.00187 -2.03276 D63 -1.19844 0.00037 0.00000 0.00811 0.00822 -1.19022 D64 -1.62438 0.00024 0.00000 0.00291 0.00292 -1.62145 D65 2.87432 -0.00035 0.00000 -0.00665 -0.00661 2.86771 D66 0.29557 0.00058 0.00000 0.01755 0.01758 0.31315 D67 0.81722 -0.00041 0.00000 -0.02485 -0.02481 0.79241 D68 1.64967 -0.00009 0.00000 -0.01482 -0.01472 1.63495 D69 1.22373 -0.00022 0.00000 -0.02003 -0.02001 1.20372 D70 -0.56075 -0.00081 0.00000 -0.02959 -0.02955 -0.59030 D71 -3.13951 0.00012 0.00000 -0.00539 -0.00536 3.13832 Item Value Threshold Converged? Maximum Force 0.003347 0.000450 NO RMS Force 0.000648 0.000300 NO Maximum Displacement 0.068491 0.001800 NO RMS Displacement 0.011843 0.001200 NO Predicted change in Energy=-9.072707D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.402340 -0.001774 -0.302659 2 1 0 -1.776455 -0.000165 -1.311204 3 6 0 -0.995397 -1.204816 0.244153 4 1 0 -1.308922 -2.122255 -0.220897 5 1 0 -0.842642 -1.276086 1.304102 6 6 0 -1.003278 1.210050 0.248356 7 1 0 -0.872663 1.274940 1.313000 8 1 0 -1.338504 2.124031 -0.207928 9 6 0 1.402263 -0.002526 0.302703 10 1 0 1.776118 -0.001146 1.311347 11 6 0 0.994785 -1.205341 -0.244194 12 1 0 1.307678 -2.122951 0.220933 13 1 0 0.842080 -1.276508 -1.304153 14 6 0 1.003967 1.209522 -0.248368 15 1 0 0.873638 1.274494 -1.313044 16 1 0 1.339686 2.123305 0.207960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075699 0.000000 3 C 1.382720 2.116689 0.000000 4 H 2.124111 2.431177 1.075296 0.000000 5 H 2.125750 3.056110 1.073269 1.805281 0.000000 6 C 1.389743 2.120059 2.414883 3.379034 2.705786 7 H 2.126244 3.054371 2.703089 3.752879 2.551219 8 H 2.128872 2.433357 3.376880 4.246408 3.754052 9 C 2.869192 3.564962 2.682854 3.481082 2.768457 10 H 3.564774 4.415716 3.204532 4.045287 2.912633 11 C 2.682946 3.204798 2.049221 2.479584 2.403823 12 H 3.481054 4.045435 2.479449 2.653641 2.552316 13 H 2.768638 2.913044 2.403896 2.552556 3.105042 14 C 2.694531 3.213053 3.173179 4.055977 3.463867 15 H 2.798181 2.940707 3.473491 4.182614 4.037392 16 H 3.506480 4.065381 4.065749 5.022333 4.185683 6 7 8 9 10 6 C 0.000000 7 H 1.074588 0.000000 8 H 1.075143 1.803104 0.000000 9 C 2.694425 2.797841 3.506394 0.000000 10 H 3.212785 2.940143 4.065150 1.075701 0.000000 11 C 3.173165 3.473329 4.065743 1.382714 2.116666 12 H 4.055881 4.182364 5.022257 2.124108 2.431151 13 H 3.463900 4.037292 4.185728 2.125752 3.056111 14 C 2.067793 2.442108 2.514982 1.389741 2.120057 15 H 2.442322 3.153677 2.614683 2.126232 3.054366 16 H 2.514985 2.614446 2.710289 2.128862 2.433358 11 12 13 14 15 11 C 0.000000 12 H 1.075293 0.000000 13 H 1.073265 1.805308 0.000000 14 C 2.414884 3.379033 2.705778 0.000000 15 H 2.703091 3.752880 2.551213 1.074589 0.000000 16 H 3.376875 4.246397 3.754042 1.075148 1.803090 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 -1.405193 -0.002544 -0.289125 2 1 0 -1.789015 -0.000975 -1.294016 3 6 0 -0.992866 -1.205541 0.253736 4 1 0 -1.310760 -2.123014 -0.208270 5 1 0 -0.829890 -1.276794 1.312163 6 6 0 -1.000969 1.209324 0.258018 7 1 0 -0.860102 1.274229 1.321353 8 1 0 -1.340679 2.123268 -0.195012 9 6 0 1.405117 -0.002989 0.289167 10 1 0 1.788679 -0.001568 1.294160 11 6 0 0.992515 -1.205849 -0.253777 12 1 0 1.309979 -2.123425 0.208311 13 1 0 0.829605 -1.277032 -1.312215 14 6 0 1.001393 1.209015 -0.258036 15 1 0 0.860798 1.273973 -1.321406 16 1 0 1.341397 2.122835 0.195034 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5788181 3.9734260 2.4504898 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.0990532940 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.618782585 A.U. after 11 cycles Convg = 0.4680D-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 -0.004064556 0.004584603 0.000385734 2 1 0.000145115 -0.000223362 -0.000186033 3 6 0.002747965 -0.001892998 -0.000428675 4 1 0.000352864 -0.000520149 0.000261411 5 1 -0.000820560 -0.000092457 0.000426878 6 6 0.002267592 -0.002827623 -0.001871414 7 1 0.001527491 0.000320221 -0.000585332 8 1 0.001544908 0.000655924 -0.000688695 9 6 0.004076679 0.004578687 -0.000387909 10 1 -0.000140450 -0.000221539 0.000183513 11 6 -0.002765297 -0.001890731 0.000438258 12 1 -0.000345758 -0.000521550 -0.000266302 13 1 0.000821384 -0.000094569 -0.000428989 14 6 -0.002256135 -0.002828318 0.001871334 15 1 -0.001540578 0.000319032 0.000585709 16 1 -0.001550663 0.000654828 0.000690511 ------------------------------------------------------------------- Cartesian Forces: Max 0.004584603 RMS 0.001746718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002792678 RMS 0.000478139 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 --- -0.02946 0.00838 0.01866 0.02329 0.02891 Eigenvalues --- 0.03413 0.03844 0.04212 0.04572 0.05072 Eigenvalues --- 0.05488 0.05804 0.05810 0.06130 0.06661 Eigenvalues --- 0.06795 0.07074 0.07158 0.07989 0.08084 Eigenvalues --- 0.09118 0.10249 0.10501 0.13142 0.13229 Eigenvalues --- 0.14168 0.14899 0.14977 0.27373 0.28229 Eigenvalues --- 0.28911 0.29206 0.29617 0.31143 0.31333 Eigenvalues --- 0.31557 0.35441 0.35818 0.36488 0.36489 Eigenvalues --- 0.43899 0.48256 Eigenvectors required to have negative eigenvalues: R7 R15 R10 R8 R19 1 -0.36143 0.31534 -0.25668 -0.25654 0.20965 R17 R9 R11 R18 R16 1 0.20959 -0.16982 -0.16980 0.14309 0.14304 RFO step: Lambda0=3.735672968D-06 Lambda=-6.27497035D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00804197 RMS(Int)= 0.00010753 Iteration 2 RMS(Cart)= 0.00006737 RMS(Int)= 0.00006514 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006514 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03278 0.00012 0.00000 0.00020 0.00020 2.03298 R2 2.61296 0.00279 0.00000 0.00896 0.00894 2.62190 R3 2.62623 -0.00099 0.00000 0.00077 0.00079 2.62702 R4 5.09193 -0.00007 0.00000 -0.03936 -0.03932 5.05261 R5 2.03202 0.00027 0.00000 0.00071 0.00070 2.03272 R6 2.02818 0.00017 0.00000 0.00148 0.00146 2.02965 R7 3.87247 -0.00013 0.00000 -0.06125 -0.06129 3.81118 R8 4.68548 -0.00013 0.00000 -0.04602 -0.04604 4.63944 R9 4.54270 0.00027 0.00000 -0.02986 -0.02985 4.51285 R10 4.68574 -0.00013 0.00000 -0.04615 -0.04617 4.63957 R11 4.54257 0.00027 0.00000 -0.02987 -0.02986 4.51271 R12 2.03068 0.00020 0.00000 0.00002 -0.00006 2.03062 R13 2.03173 0.00049 0.00000 0.00074 0.00063 2.03235 R14 5.09172 -0.00007 0.00000 -0.03926 -0.03922 5.05251 R15 3.90756 -0.00057 0.00000 -0.07773 -0.07773 3.82983 R16 4.61532 -0.00118 0.00000 -0.06799 -0.06797 4.54735 R17 4.75263 -0.00071 0.00000 -0.06339 -0.06334 4.68929 R18 4.61492 -0.00118 0.00000 -0.06784 -0.06782 4.54709 R19 4.75263 -0.00071 0.00000 -0.06330 -0.06325 4.68938 R20 2.03278 0.00012 0.00000 0.00020 0.00020 2.03298 R21 2.61295 0.00279 0.00000 0.00896 0.00894 2.62189 R22 2.62623 -0.00099 0.00000 0.00077 0.00079 2.62702 R23 2.03201 0.00027 0.00000 0.00071 0.00071 2.03272 R24 2.02818 0.00017 0.00000 0.00148 0.00147 2.02964 R25 2.03068 0.00020 0.00000 0.00001 -0.00006 2.03062 R26 2.03173 0.00049 0.00000 0.00073 0.00062 2.03236 A1 2.06511 -0.00006 0.00000 -0.00115 -0.00118 2.06393 A2 2.06042 0.00038 0.00000 0.00229 0.00223 2.06265 A3 1.90583 0.00029 0.00000 0.00338 0.00341 1.90925 A4 2.11456 -0.00044 0.00000 -0.00798 -0.00815 2.10641 A5 1.69142 -0.00041 0.00000 -0.00716 -0.00718 1.68424 A6 2.07771 0.00042 0.00000 -0.00133 -0.00148 2.07623 A7 2.08313 -0.00021 0.00000 -0.00721 -0.00738 2.07575 A8 1.76380 0.00004 0.00000 0.00960 0.00962 1.77342 A9 2.20414 0.00013 0.00000 0.01398 0.01404 2.21819 A10 1.56699 0.00006 0.00000 0.00739 0.00746 1.57446 A11 1.99540 -0.00028 0.00000 -0.00683 -0.00699 1.98841 A12 1.52162 -0.00037 0.00000 0.00036 0.00036 1.52198 A13 1.48958 0.00004 0.00000 0.00472 0.00469 1.49426 A14 1.42271 0.00025 0.00000 0.01217 0.01216 1.43487 A15 2.12388 0.00018 0.00000 0.01704 0.01707 2.14095 A16 0.75674 0.00000 0.00000 0.00534 0.00533 0.76208 A17 2.07188 0.00045 0.00000 -0.00238 -0.00250 2.06938 A18 2.07541 -0.00037 0.00000 -0.00396 -0.00406 2.07135 A19 1.44238 0.00096 0.00000 0.01107 0.01110 1.45349 A20 1.56100 0.00030 0.00000 0.00948 0.00951 1.57051 A21 2.18680 0.00075 0.00000 0.01968 0.01981 2.20661 A22 1.99000 0.00004 0.00000 -0.00461 -0.00465 1.98535 A23 1.46930 -0.00042 0.00000 -0.00020 -0.00017 1.46913 A24 2.13932 -0.00027 0.00000 0.00814 0.00820 2.14752 A25 1.45126 -0.00055 0.00000 -0.00139 -0.00145 1.44982 A26 2.30433 -0.00056 0.00000 0.00748 0.00746 2.31179 A27 1.51663 -0.00040 0.00000 0.00058 0.00054 1.51718 A28 1.54575 -0.00043 0.00000 -0.00123 -0.00127 1.54448 A29 0.84820 0.00005 0.00000 0.00889 0.00893 0.85713 A30 0.83931 -0.00014 0.00000 0.00820 0.00823 0.84754 A31 0.74397 0.00030 0.00000 0.00989 0.00998 0.75396 A32 1.90564 0.00029 0.00000 0.00342 0.00345 1.90909 A33 1.69149 -0.00041 0.00000 -0.00719 -0.00721 1.68428 A34 2.06508 -0.00006 0.00000 -0.00112 -0.00116 2.06393 A35 2.06042 0.00038 0.00000 0.00227 0.00221 2.06263 A36 2.11458 -0.00044 0.00000 -0.00799 -0.00816 2.10641 A37 1.76372 0.00004 0.00000 0.00962 0.00965 1.77337 A38 0.75672 0.00001 0.00000 0.00536 0.00535 0.76207 A39 2.20402 0.00013 0.00000 0.01402 0.01409 2.21811 A40 1.52150 -0.00037 0.00000 0.00043 0.00042 1.52192 A41 1.42283 0.00025 0.00000 0.01216 0.01215 1.43498 A42 1.56690 0.00006 0.00000 0.00742 0.00750 1.57439 A43 1.48940 0.00004 0.00000 0.00479 0.00476 1.49416 A44 2.12399 0.00018 0.00000 0.01705 0.01707 2.14106 A45 2.07772 0.00042 0.00000 -0.00134 -0.00149 2.07623 A46 2.08315 -0.00021 0.00000 -0.00723 -0.00741 2.07575 A47 1.99546 -0.00029 0.00000 -0.00685 -0.00701 1.98844 A48 0.84821 0.00005 0.00000 0.00889 0.00893 0.85714 A49 0.83929 -0.00014 0.00000 0.00820 0.00823 0.84752 A50 1.44231 0.00096 0.00000 0.01110 0.01114 1.45345 A51 1.46953 -0.00042 0.00000 -0.00028 -0.00024 1.46929 A52 2.30430 -0.00056 0.00000 0.00744 0.00742 2.31172 A53 0.74401 0.00030 0.00000 0.00987 0.00996 0.75397 A54 1.56087 0.00030 0.00000 0.00953 0.00956 1.57044 A55 2.13961 -0.00027 0.00000 0.00804 0.00810 2.14771 A56 1.51659 -0.00040 0.00000 0.00055 0.00051 1.51710 A57 2.18670 0.00075 0.00000 0.01971 0.01985 2.20655 A58 1.45150 -0.00056 0.00000 -0.00146 -0.00152 1.44998 A59 1.54575 -0.00043 0.00000 -0.00128 -0.00131 1.54444 A60 2.07186 0.00045 0.00000 -0.00237 -0.00248 2.06938 A61 2.07539 -0.00037 0.00000 -0.00396 -0.00406 2.07133 A62 1.98996 0.00004 0.00000 -0.00459 -0.00462 1.98534 D1 -0.29680 -0.00011 0.00000 -0.01614 -0.01610 -0.31290 D2 -2.88923 0.00012 0.00000 0.01645 0.01645 -2.87279 D3 1.59781 -0.00004 0.00000 -0.00394 -0.00392 1.59389 D4 1.61878 -0.00015 0.00000 -0.00496 -0.00492 1.61386 D5 1.17894 -0.00006 0.00000 -0.00653 -0.00651 1.17243 D6 -3.12122 0.00028 0.00000 0.00783 0.00778 -3.11344 D7 0.56953 0.00051 0.00000 0.04041 0.04033 0.60986 D8 -1.22661 0.00034 0.00000 0.02002 0.01996 -1.20665 D9 -1.20565 0.00023 0.00000 0.01900 0.01896 -1.18668 D10 -1.64548 0.00033 0.00000 0.01743 0.01738 -1.62811 D11 -2.32495 -0.00017 0.00000 -0.01502 -0.01501 -2.33996 D12 1.36580 0.00006 0.00000 0.01756 0.01753 1.38333 D13 -0.43034 -0.00010 0.00000 -0.00283 -0.00284 -0.43318 D14 -0.40938 -0.00021 0.00000 -0.00385 -0.00383 -0.41321 D15 -0.84921 -0.00012 0.00000 -0.00542 -0.00542 -0.85463 D16 2.86768 0.00011 0.00000 -0.00329 -0.00328 2.86440 D17 0.31297 -0.00011 0.00000 0.01817 0.01820 0.33117 D18 -2.03303 0.00007 0.00000 0.00348 0.00351 -2.02951 D19 -1.19051 0.00017 0.00000 0.01207 0.01217 -1.17834 D20 -1.62173 0.00024 0.00000 0.00692 0.00690 -1.61483 D21 -0.59026 -0.00035 0.00000 -0.02778 -0.02775 -0.61801 D22 3.13822 -0.00057 0.00000 -0.00633 -0.00627 3.13195 D23 0.79222 -0.00039 0.00000 -0.02101 -0.02095 0.77127 D24 1.63473 -0.00029 0.00000 -0.01243 -0.01229 1.62244 D25 1.20352 -0.00021 0.00000 -0.01758 -0.01756 1.18596 D26 2.45882 0.00030 0.00000 0.00309 0.00308 2.46190 D27 1.44272 -0.00016 0.00000 -0.00252 -0.00261 1.44011 D28 -2.15284 -0.00016 0.00000 0.00403 0.00412 -2.14871 D29 -0.05847 0.00020 0.00000 -0.00048 -0.00047 -0.05894 D30 1.98936 -0.00034 0.00000 -0.00451 -0.00454 1.98482 D31 -1.67331 0.00014 0.00000 -0.00049 -0.00054 -1.67385 D32 -2.68940 -0.00033 0.00000 -0.00609 -0.00623 -2.69564 D33 -0.00178 -0.00033 0.00000 0.00045 0.00050 -0.00128 D34 2.09259 0.00004 0.00000 -0.00405 -0.00409 2.08849 D35 -2.14277 -0.00051 0.00000 -0.00808 -0.00816 -2.15093 D36 0.96246 -0.00022 0.00000 -0.00104 -0.00108 0.96139 D37 -2.15264 -0.00017 0.00000 0.00395 0.00405 -2.14859 D38 -0.00165 -0.00033 0.00000 0.00041 0.00046 -0.00120 D39 -0.05822 0.00020 0.00000 -0.00058 -0.00057 -0.05879 D40 2.09277 0.00004 0.00000 -0.00412 -0.00416 2.08860 D41 1.98944 -0.00035 0.00000 -0.00456 -0.00459 1.98485 D42 -2.14276 -0.00051 0.00000 -0.00810 -0.00818 -2.15094 D43 2.45891 0.00031 0.00000 0.00305 0.00305 2.46195 D44 -1.67329 0.00014 0.00000 -0.00049 -0.00054 -1.67384 D45 1.44287 -0.00017 0.00000 -0.00259 -0.00268 1.44018 D46 -2.68933 -0.00033 0.00000 -0.00613 -0.00627 -2.69560 D47 -0.43039 -0.00010 0.00000 -0.00282 -0.00282 -0.43321 D48 -0.40946 -0.00021 0.00000 -0.00382 -0.00380 -0.41327 D49 -0.84927 -0.00012 0.00000 -0.00541 -0.00541 -0.85468 D50 -2.32476 -0.00017 0.00000 -0.01511 -0.01510 -2.33987 D51 1.36580 0.00006 0.00000 0.01759 0.01756 1.38336 D52 1.59756 -0.00004 0.00000 -0.00389 -0.00386 1.59370 D53 1.61849 -0.00015 0.00000 -0.00489 -0.00485 1.61364 D54 1.17868 -0.00006 0.00000 -0.00648 -0.00645 1.17223 D55 -0.29681 -0.00011 0.00000 -0.01618 -0.01615 -0.31296 D56 -2.88943 0.00012 0.00000 0.01652 0.01652 -2.87291 D57 -1.22679 0.00034 0.00000 0.02009 0.02003 -1.20675 D58 -1.20587 0.00024 0.00000 0.01909 0.01905 -1.18682 D59 -1.64567 0.00033 0.00000 0.01750 0.01745 -1.62823 D60 -3.12116 0.00027 0.00000 0.00779 0.00775 -3.11341 D61 0.56940 0.00051 0.00000 0.04050 0.04041 0.60982 D62 -2.03276 0.00007 0.00000 0.00342 0.00345 -2.02931 D63 -1.19022 0.00016 0.00000 0.01199 0.01210 -1.17812 D64 -1.62145 0.00024 0.00000 0.00687 0.00685 -1.61460 D65 2.86771 0.00011 0.00000 -0.00328 -0.00328 2.86443 D66 0.31315 -0.00012 0.00000 0.01808 0.01811 0.33126 D67 0.79241 -0.00039 0.00000 -0.02108 -0.02102 0.77139 D68 1.63495 -0.00030 0.00000 -0.01251 -0.01237 1.62258 D69 1.20372 -0.00022 0.00000 -0.01764 -0.01762 1.18610 D70 -0.59030 -0.00035 0.00000 -0.02778 -0.02775 -0.61805 D71 3.13832 -0.00058 0.00000 -0.00642 -0.00636 3.13196 Item Value Threshold Converged? Maximum Force 0.002793 0.000450 NO RMS Force 0.000478 0.000300 NO Maximum Displacement 0.037195 0.001800 NO RMS Displacement 0.008042 0.001200 NO Predicted change in Energy=-3.269301D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.400164 0.000206 -0.303892 2 1 0 -1.774877 0.000683 -1.312331 3 6 0 -0.979734 -1.204966 0.239999 4 1 0 -1.297912 -2.123457 -0.220654 5 1 0 -0.842235 -1.275505 1.302867 6 6 0 -0.983597 1.208810 0.242268 7 1 0 -0.855500 1.274475 1.307139 8 1 0 -1.321970 2.123736 -0.210569 9 6 0 1.400122 -0.000570 0.303923 10 1 0 1.774642 -0.000297 1.312436 11 6 0 0.979097 -1.205505 -0.240023 12 1 0 1.296697 -2.124173 0.220674 13 1 0 0.841649 -1.275945 -1.302902 14 6 0 0.984284 1.208266 -0.242278 15 1 0 0.856389 1.274018 -1.307167 16 1 0 1.323120 2.122996 0.210615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075807 0.000000 3 C 1.387450 2.120276 0.000000 4 H 2.127752 2.435410 1.075669 0.000000 5 H 2.126122 3.055770 1.074043 1.802159 0.000000 6 C 1.390160 2.121904 2.413780 3.378919 2.704935 7 H 2.125051 3.054411 2.702194 3.751776 2.550018 8 H 2.127018 2.434412 3.376447 4.247273 3.751729 9 C 2.865491 3.562710 2.668028 3.472926 2.766137 10 H 3.562570 4.414577 3.191855 4.037173 2.911064 11 C 2.668089 3.192038 2.016790 2.455154 2.388024 12 H 3.472926 4.037287 2.455088 2.631876 2.542914 13 H 2.766280 2.911369 2.388099 2.543080 3.102498 14 C 2.673724 3.196286 3.148595 4.038473 3.448589 15 H 2.778702 2.923178 3.451149 4.167056 4.024632 16 H 3.491021 4.052304 4.047139 5.008809 4.175115 6 7 8 9 10 6 C 0.000000 7 H 1.074556 0.000000 8 H 1.075476 1.800632 0.000000 9 C 2.673671 2.778491 3.491013 0.000000 10 H 3.196104 2.922793 4.052169 1.075808 0.000000 11 C 3.148601 3.451052 4.047175 1.387446 2.120271 12 H 4.038438 4.166913 5.008805 2.127749 2.435410 13 H 3.448634 4.024583 4.175197 2.126114 3.055772 14 C 2.026657 2.406217 2.481512 1.390159 2.121892 15 H 2.406356 3.124925 2.582595 2.125049 3.054404 16 H 2.481467 2.582390 2.678414 2.127010 2.434390 11 12 13 14 15 11 C 0.000000 12 H 1.075668 0.000000 13 H 1.074042 1.802178 0.000000 14 C 2.413778 3.378917 2.704916 0.000000 15 H 2.702201 3.751782 2.550009 1.074556 0.000000 16 H 3.376440 4.247263 3.751713 1.075478 1.800629 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 -1.404761 -0.000888 -0.281885 2 1 0 -1.795253 -0.000508 -1.284320 3 6 0 -0.975543 -1.205952 0.255339 4 1 0 -1.300678 -2.124525 -0.200266 5 1 0 -0.821365 -1.276454 1.315918 6 6 0 -0.979981 1.207823 0.257674 7 1 0 -0.835206 1.273522 1.320404 8 1 0 -1.325651 2.122662 -0.189796 9 6 0 1.404718 -0.000954 0.281913 10 1 0 1.795018 -0.000583 1.284424 11 6 0 0.975514 -1.205996 -0.255362 12 1 0 1.300538 -2.124582 0.200292 13 1 0 0.821422 -1.276473 -1.315953 14 6 0 0.980054 1.207777 -0.257693 15 1 0 0.835447 1.273494 -1.320444 16 1 0 1.325723 2.122593 0.189829 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5868132 4.0426399 2.4757872 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8353650624 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.619166739 A.U. after 11 cycles Convg = 0.5055D-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 -0.002462803 0.001353383 0.000248782 2 1 0.000045603 -0.000052213 -0.000033212 3 6 0.000132441 -0.000308310 -0.000027965 4 1 0.000150611 -0.000297763 -0.000024381 5 1 -0.000307005 -0.000107693 0.000104047 6 6 -0.000590581 -0.001619222 -0.000199311 7 1 0.000887540 0.000290907 -0.000268864 8 1 0.001522621 0.000741463 -0.000670510 9 6 0.002465913 0.001354270 -0.000250228 10 1 -0.000041760 -0.000053422 0.000031636 11 6 -0.000136961 -0.000306750 0.000033358 12 1 -0.000148328 -0.000298143 0.000021225 13 1 0.000304769 -0.000109763 -0.000104848 14 6 0.000596573 -0.001618552 0.000202413 15 1 -0.000895852 0.000290326 0.000268391 16 1 -0.001522780 0.000741483 0.000669468 ------------------------------------------------------------------- Cartesian Forces: Max 0.002465913 RMS 0.000806175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000892553 RMS 0.000249784 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 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02934 0.00860 0.01847 0.02327 0.02889 Eigenvalues --- 0.03414 0.03832 0.04192 0.04559 0.05089 Eigenvalues --- 0.05439 0.05841 0.05843 0.06148 0.06724 Eigenvalues --- 0.06808 0.07085 0.07166 0.07950 0.08147 Eigenvalues --- 0.09083 0.10183 0.10376 0.13192 0.13228 Eigenvalues --- 0.14230 0.14863 0.14909 0.27225 0.28026 Eigenvalues --- 0.28779 0.29073 0.29470 0.31045 0.31157 Eigenvalues --- 0.31531 0.35302 0.35709 0.36488 0.36489 Eigenvalues --- 0.43940 0.48200 Eigenvectors required to have negative eigenvalues: R7 R15 R10 R8 R19 1 -0.36457 0.31305 -0.25883 -0.25869 0.20611 R17 R9 R11 R18 R16 1 0.20605 -0.17189 -0.17187 0.14013 0.14006 RFO step: Lambda0=2.808294229D-07 Lambda=-1.26344401D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00312597 RMS(Int)= 0.00001620 Iteration 2 RMS(Cart)= 0.00001134 RMS(Int)= 0.00000986 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000986 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03298 0.00002 0.00000 0.00003 0.00003 2.03301 R2 2.62190 0.00089 0.00000 0.00284 0.00284 2.62474 R3 2.62702 -0.00027 0.00000 0.00064 0.00064 2.62767 R4 5.05261 0.00041 0.00000 -0.00231 -0.00230 5.05030 R5 2.03272 0.00008 0.00000 0.00019 0.00019 2.03291 R6 2.02965 0.00001 0.00000 0.00024 0.00023 2.02988 R7 3.81118 0.00037 0.00000 -0.00978 -0.00978 3.80140 R8 4.63944 0.00018 0.00000 -0.00895 -0.00895 4.63049 R9 4.51285 0.00024 0.00000 -0.00363 -0.00363 4.50922 R10 4.63957 0.00018 0.00000 -0.00900 -0.00900 4.63057 R11 4.51271 0.00024 0.00000 -0.00361 -0.00361 4.50910 R12 2.03062 0.00004 0.00000 -0.00031 -0.00032 2.03030 R13 2.03235 0.00045 0.00000 0.00059 0.00058 2.03294 R14 5.05251 0.00041 0.00000 -0.00227 -0.00227 5.05024 R15 3.82983 0.00009 0.00000 -0.01707 -0.01706 3.81276 R16 4.54735 -0.00041 0.00000 -0.02164 -0.02165 4.52571 R17 4.68929 -0.00040 0.00000 -0.02255 -0.02255 4.66674 R18 4.54709 -0.00041 0.00000 -0.02157 -0.02157 4.52552 R19 4.68938 -0.00040 0.00000 -0.02253 -0.02253 4.66685 R20 2.03298 0.00002 0.00000 0.00003 0.00003 2.03301 R21 2.62189 0.00089 0.00000 0.00284 0.00284 2.62474 R22 2.62702 -0.00027 0.00000 0.00064 0.00065 2.62767 R23 2.03272 0.00008 0.00000 0.00019 0.00019 2.03291 R24 2.02964 0.00001 0.00000 0.00024 0.00024 2.02988 R25 2.03062 0.00004 0.00000 -0.00031 -0.00032 2.03030 R26 2.03236 0.00045 0.00000 0.00059 0.00058 2.03294 A1 2.06393 0.00004 0.00000 -0.00048 -0.00048 2.06345 A2 2.06265 0.00018 0.00000 0.00036 0.00034 2.06300 A3 1.90925 0.00012 0.00000 0.00078 0.00078 1.91003 A4 2.10641 -0.00030 0.00000 -0.00315 -0.00319 2.10322 A5 1.68424 -0.00027 0.00000 -0.00401 -0.00402 1.68021 A6 2.07623 0.00015 0.00000 0.00031 0.00030 2.07654 A7 2.07575 0.00001 0.00000 -0.00211 -0.00212 2.07363 A8 1.77342 0.00009 0.00000 0.00442 0.00443 1.77786 A9 2.21819 0.00010 0.00000 0.00542 0.00543 2.22361 A10 1.57446 0.00009 0.00000 0.00424 0.00425 1.57871 A11 1.98841 -0.00012 0.00000 -0.00232 -0.00232 1.98608 A12 1.52198 -0.00024 0.00000 -0.00167 -0.00167 1.52031 A13 1.49426 -0.00005 0.00000 0.00005 0.00004 1.49430 A14 1.43487 -0.00001 0.00000 0.00258 0.00257 1.43745 A15 2.14095 -0.00008 0.00000 0.00318 0.00318 2.14413 A16 0.76208 -0.00005 0.00000 0.00062 0.00061 0.76269 A17 2.06938 0.00027 0.00000 0.00032 0.00031 2.06970 A18 2.07135 -0.00003 0.00000 0.00121 0.00122 2.07257 A19 1.45349 0.00048 0.00000 0.00560 0.00561 1.45910 A20 1.57051 0.00017 0.00000 0.00496 0.00496 1.57547 A21 2.20661 0.00046 0.00000 0.00899 0.00901 2.21562 A22 1.98535 0.00004 0.00000 -0.00059 -0.00061 1.98474 A23 1.46913 -0.00026 0.00000 -0.00249 -0.00249 1.46664 A24 2.14752 -0.00024 0.00000 -0.00124 -0.00124 2.14628 A25 1.44982 -0.00038 0.00000 -0.00464 -0.00465 1.44517 A26 2.31179 -0.00059 0.00000 -0.00485 -0.00487 2.30692 A27 1.51718 -0.00047 0.00000 -0.00541 -0.00541 1.51177 A28 1.54448 -0.00058 0.00000 -0.00704 -0.00705 1.53743 A29 0.85713 0.00000 0.00000 0.00198 0.00197 0.85911 A30 0.84754 0.00000 0.00000 0.00252 0.00252 0.85005 A31 0.75396 0.00018 0.00000 0.00370 0.00371 0.75767 A32 1.90909 0.00012 0.00000 0.00082 0.00082 1.90991 A33 1.68428 -0.00027 0.00000 -0.00403 -0.00404 1.68024 A34 2.06393 0.00004 0.00000 -0.00047 -0.00048 2.06345 A35 2.06263 0.00018 0.00000 0.00036 0.00034 2.06297 A36 2.10641 -0.00030 0.00000 -0.00315 -0.00319 2.10322 A37 1.77337 0.00009 0.00000 0.00444 0.00445 1.77782 A38 0.76207 -0.00005 0.00000 0.00062 0.00062 0.76269 A39 2.21811 0.00010 0.00000 0.00544 0.00545 2.22356 A40 1.52192 -0.00024 0.00000 -0.00164 -0.00165 1.52027 A41 1.43498 -0.00001 0.00000 0.00256 0.00255 1.43753 A42 1.57439 0.00009 0.00000 0.00426 0.00427 1.57866 A43 1.49416 -0.00005 0.00000 0.00008 0.00007 1.49424 A44 2.14106 -0.00008 0.00000 0.00317 0.00317 2.14422 A45 2.07623 0.00015 0.00000 0.00031 0.00030 2.07654 A46 2.07575 0.00001 0.00000 -0.00211 -0.00213 2.07362 A47 1.98844 -0.00012 0.00000 -0.00233 -0.00234 1.98610 A48 0.85714 0.00000 0.00000 0.00197 0.00197 0.85911 A49 0.84752 0.00000 0.00000 0.00252 0.00252 0.85004 A50 1.45345 0.00048 0.00000 0.00561 0.00562 1.45908 A51 1.46929 -0.00026 0.00000 -0.00253 -0.00253 1.46676 A52 2.31172 -0.00059 0.00000 -0.00486 -0.00487 2.30685 A53 0.75397 0.00018 0.00000 0.00369 0.00370 0.75768 A54 1.57044 0.00017 0.00000 0.00498 0.00499 1.57542 A55 2.14771 -0.00024 0.00000 -0.00130 -0.00130 2.14642 A56 1.51710 -0.00047 0.00000 -0.00541 -0.00541 1.51169 A57 2.20655 0.00046 0.00000 0.00900 0.00902 2.21557 A58 1.44998 -0.00039 0.00000 -0.00469 -0.00469 1.44528 A59 1.54444 -0.00058 0.00000 -0.00705 -0.00706 1.53738 A60 2.06938 0.00027 0.00000 0.00032 0.00032 2.06970 A61 2.07133 -0.00003 0.00000 0.00121 0.00123 2.07256 A62 1.98534 0.00004 0.00000 -0.00058 -0.00060 1.98474 D1 -0.31290 0.00002 0.00000 -0.00425 -0.00425 -0.31715 D2 -2.87279 -0.00002 0.00000 0.00410 0.00410 -2.86868 D3 1.59389 -0.00001 0.00000 -0.00142 -0.00142 1.59247 D4 1.61386 -0.00010 0.00000 -0.00176 -0.00175 1.61210 D5 1.17243 0.00000 0.00000 -0.00186 -0.00186 1.17058 D6 -3.11344 0.00026 0.00000 0.00640 0.00638 -3.10706 D7 0.60986 0.00021 0.00000 0.01475 0.01474 0.62460 D8 -1.20665 0.00022 0.00000 0.00923 0.00922 -1.19743 D9 -1.18668 0.00013 0.00000 0.00888 0.00888 -1.17780 D10 -1.62811 0.00024 0.00000 0.00879 0.00878 -1.61933 D11 -2.33996 0.00004 0.00000 -0.00238 -0.00238 -2.34234 D12 1.38333 0.00000 0.00000 0.00598 0.00598 1.38931 D13 -0.43318 0.00000 0.00000 0.00045 0.00046 -0.43272 D14 -0.41321 -0.00008 0.00000 0.00011 0.00012 -0.41309 D15 -0.85463 0.00002 0.00000 0.00002 0.00002 -0.85462 D16 2.86440 0.00016 0.00000 0.00258 0.00257 2.86697 D17 0.33117 -0.00034 0.00000 0.00115 0.00117 0.33234 D18 -2.02951 0.00007 0.00000 0.00284 0.00284 -2.02667 D19 -1.17834 0.00010 0.00000 0.00464 0.00465 -1.17369 D20 -1.61483 0.00018 0.00000 0.00276 0.00275 -1.61207 D21 -0.61801 -0.00010 0.00000 -0.00822 -0.00822 -0.62622 D22 3.13195 -0.00060 0.00000 -0.00964 -0.00962 3.12234 D23 0.77127 -0.00019 0.00000 -0.00795 -0.00794 0.76333 D24 1.62244 -0.00016 0.00000 -0.00615 -0.00613 1.61631 D25 1.18596 -0.00008 0.00000 -0.00804 -0.00803 1.17792 D26 2.46190 0.00013 0.00000 0.00127 0.00127 2.46318 D27 1.44011 -0.00011 0.00000 -0.00176 -0.00177 1.43834 D28 -2.14871 -0.00006 0.00000 0.00258 0.00259 -2.14613 D29 -0.05894 0.00017 0.00000 0.00237 0.00236 -0.05658 D30 1.98482 -0.00023 0.00000 -0.00263 -0.00262 1.98220 D31 -1.67385 0.00009 0.00000 -0.00096 -0.00096 -1.67481 D32 -2.69564 -0.00016 0.00000 -0.00399 -0.00401 -2.69965 D33 -0.00128 -0.00011 0.00000 0.00035 0.00035 -0.00093 D34 2.08849 0.00013 0.00000 0.00014 0.00012 2.08862 D35 -2.15093 -0.00028 0.00000 -0.00486 -0.00486 -2.15579 D36 0.96139 0.00002 0.00000 -0.00101 -0.00102 0.96037 D37 -2.14859 -0.00006 0.00000 0.00254 0.00255 -2.14604 D38 -0.00120 -0.00011 0.00000 0.00032 0.00032 -0.00087 D39 -0.05879 0.00017 0.00000 0.00232 0.00231 -0.05648 D40 2.08860 0.00013 0.00000 0.00010 0.00009 2.08869 D41 1.98485 -0.00023 0.00000 -0.00265 -0.00264 1.98221 D42 -2.15094 -0.00028 0.00000 -0.00487 -0.00487 -2.15581 D43 2.46195 0.00013 0.00000 0.00126 0.00126 2.46321 D44 -1.67384 0.00009 0.00000 -0.00097 -0.00097 -1.67481 D45 1.44018 -0.00011 0.00000 -0.00179 -0.00180 1.43838 D46 -2.69560 -0.00016 0.00000 -0.00401 -0.00403 -2.69964 D47 -0.43321 0.00000 0.00000 0.00046 0.00047 -0.43274 D48 -0.41327 -0.00008 0.00000 0.00013 0.00014 -0.41313 D49 -0.85468 0.00002 0.00000 0.00003 0.00003 -0.85465 D50 -2.33987 0.00004 0.00000 -0.00241 -0.00241 -2.34228 D51 1.38336 0.00000 0.00000 0.00598 0.00599 1.38935 D52 1.59370 -0.00001 0.00000 -0.00138 -0.00137 1.59233 D53 1.61364 -0.00010 0.00000 -0.00171 -0.00170 1.61194 D54 1.17223 0.00001 0.00000 -0.00181 -0.00181 1.17041 D55 -0.31296 0.00002 0.00000 -0.00425 -0.00425 -0.31721 D56 -2.87291 -0.00002 0.00000 0.00414 0.00414 -2.86877 D57 -1.20675 0.00022 0.00000 0.00926 0.00925 -1.19750 D58 -1.18682 0.00014 0.00000 0.00893 0.00893 -1.17789 D59 -1.62823 0.00024 0.00000 0.00883 0.00881 -1.61942 D60 -3.11341 0.00025 0.00000 0.00638 0.00637 -3.10704 D61 0.60982 0.00021 0.00000 0.01478 0.01477 0.62459 D62 -2.02931 0.00007 0.00000 0.00279 0.00280 -2.02651 D63 -1.17812 0.00010 0.00000 0.00459 0.00460 -1.17352 D64 -1.61460 0.00018 0.00000 0.00271 0.00271 -1.61190 D65 2.86443 0.00016 0.00000 0.00257 0.00257 2.86700 D66 0.33126 -0.00034 0.00000 0.00111 0.00113 0.33238 D67 0.77139 -0.00019 0.00000 -0.00799 -0.00798 0.76341 D68 1.62258 -0.00016 0.00000 -0.00620 -0.00618 1.61640 D69 1.18610 -0.00008 0.00000 -0.00808 -0.00807 1.17802 D70 -0.61805 -0.00010 0.00000 -0.00822 -0.00821 -0.62626 D71 3.13196 -0.00060 0.00000 -0.00968 -0.00965 3.12231 Item Value Threshold Converged? Maximum Force 0.000893 0.000450 NO RMS Force 0.000250 0.000300 YES Maximum Displacement 0.017915 0.001800 NO RMS Displacement 0.003128 0.001200 NO Predicted change in Energy=-6.322675D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.403419 0.000597 -0.303710 2 1 0 -1.778017 0.000845 -1.312208 3 6 0 -0.977432 -1.205089 0.238549 4 1 0 -1.294777 -2.124397 -0.221276 5 1 0 -0.843970 -1.275967 1.302035 6 6 0 -0.979484 1.208097 0.240087 7 1 0 -0.848785 1.274854 1.304406 8 1 0 -1.312497 2.125062 -0.213333 9 6 0 1.403394 -0.000187 0.303733 10 1 0 1.777846 -0.000139 1.312287 11 6 0 0.976782 -1.205633 -0.238564 12 1 0 1.293573 -2.125119 0.221291 13 1 0 0.843360 -1.276421 -1.302059 14 6 0 0.980171 1.207551 -0.240092 15 1 0 0.849627 1.274396 -1.304423 16 1 0 1.313640 2.124323 0.213384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075822 0.000000 3 C 1.388952 2.121335 0.000000 4 H 2.129366 2.437275 1.075767 0.000000 5 H 2.126267 3.055643 1.074168 1.800982 0.000000 6 C 1.390501 2.122436 2.413188 3.379021 2.704934 7 H 2.125413 3.055035 2.702354 3.752535 2.550826 8 H 2.128329 2.436500 3.377332 4.249504 3.752713 9 C 2.871791 3.568283 2.669152 3.473908 2.770355 10 H 3.568177 4.419518 3.193176 4.037982 2.915778 11 C 2.669193 3.193309 2.011614 2.450390 2.386112 12 H 3.473911 4.038069 2.450350 2.625914 2.541290 13 H 2.770468 2.916012 2.386178 2.541413 3.102964 14 C 2.672506 3.195806 3.143587 4.034554 3.445796 15 H 2.774924 2.920018 3.444816 4.162147 4.020727 16 H 3.487120 4.049066 4.041612 5.004438 4.171620 6 7 8 9 10 6 C 0.000000 7 H 1.074389 0.000000 8 H 1.075784 1.800392 0.000000 9 C 2.672472 2.774776 3.487134 0.000000 10 H 3.195671 2.919736 4.048977 1.075823 0.000000 11 C 3.143593 3.444745 4.041654 1.388951 2.121334 12 H 4.034534 4.162048 5.004451 2.129365 2.437279 13 H 3.445839 4.020698 4.171706 2.126260 3.055645 14 C 2.017628 2.394804 2.469589 1.390501 2.122423 15 H 2.394902 3.112971 2.566883 2.125414 3.055029 16 H 2.469534 2.566712 2.660579 2.128324 2.436476 11 12 13 14 15 11 C 0.000000 12 H 1.075767 0.000000 13 H 1.074167 1.800992 0.000000 14 C 2.413187 3.379020 2.704923 0.000000 15 H 2.702364 3.752544 2.550826 1.074388 0.000000 16 H 3.377327 4.249497 3.752705 1.075785 1.800395 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 1.408586 0.000453 -0.278775 2 1 0 1.801011 0.000318 -1.280472 3 6 0 0.972698 1.206014 0.255841 4 1 0 1.297880 2.125416 -0.198287 5 1 0 0.820376 1.276849 1.316792 6 6 0 0.975426 -1.207172 0.257421 7 1 0 0.825892 -1.273969 1.319254 8 1 0 1.316695 -2.124038 -0.190020 9 6 0 -1.408558 0.000417 0.278794 10 1 0 -1.800837 0.000257 1.280549 11 6 0 -0.972748 1.205989 -0.255855 12 1 0 -1.297912 2.125381 0.198307 13 1 0 -0.820506 1.276819 -1.316817 14 6 0 -0.975406 -1.207196 -0.257437 15 1 0 -0.825987 -1.274000 -1.319285 16 1 0 -1.316596 -2.124067 0.190055 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5898446 4.0492884 2.4776467 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.9081961005 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.619256593 A.U. after 13 cycles Convg = 0.4771D-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 -0.000833462 0.000706135 0.000131526 2 1 -0.000029542 -0.000001929 0.000002477 3 6 -0.000451950 0.000058610 0.000162815 4 1 -0.000005787 -0.000186790 -0.000119378 5 1 -0.000057058 -0.000077195 0.000084235 6 6 -0.001087141 -0.001197379 0.000245891 7 1 0.000445032 0.000242259 -0.000061318 8 1 0.001150667 0.000455727 -0.000492899 9 6 0.000833874 0.000707834 -0.000131883 10 1 0.000032571 -0.000003499 -0.000003620 11 6 0.000451910 0.000059947 -0.000159953 12 1 0.000006657 -0.000186802 0.000117626 13 1 0.000054182 -0.000078422 -0.000084612 14 6 0.001089445 -0.001196905 -0.000242858 15 1 -0.000450585 0.000242199 0.000060914 16 1 -0.001148812 0.000456211 0.000491037 ------------------------------------------------------------------- Cartesian Forces: Max 0.001197379 RMS 0.000509258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000466601 RMS 0.000151366 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02921 0.01139 0.01841 0.02327 0.02891 Eigenvalues --- 0.03417 0.03692 0.04196 0.04532 0.05094 Eigenvalues --- 0.05422 0.05837 0.05851 0.06113 0.06727 Eigenvalues --- 0.06775 0.06819 0.07078 0.07921 0.07934 Eigenvalues --- 0.09005 0.10153 0.10341 0.13159 0.13262 Eigenvalues --- 0.14200 0.14859 0.14888 0.27218 0.27994 Eigenvalues --- 0.28793 0.29009 0.29415 0.31034 0.31126 Eigenvalues --- 0.31557 0.35257 0.35681 0.36488 0.36489 Eigenvalues --- 0.43977 0.48148 Eigenvectors required to have negative eigenvalues: R7 R15 R10 R8 R19 1 -0.37228 0.30423 -0.26469 -0.26453 0.19751 R17 R9 R11 D51 D12 1 0.19744 -0.17568 -0.17566 0.13769 0.13768 RFO step: Lambda0=2.201180957D-07 Lambda=-6.35616952D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00259907 RMS(Int)= 0.00000998 Iteration 2 RMS(Cart)= 0.00000797 RMS(Int)= 0.00000547 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000547 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03301 0.00001 0.00000 0.00003 0.00003 2.03304 R2 2.62474 0.00029 0.00000 0.00119 0.00119 2.62593 R3 2.62767 -0.00032 0.00000 -0.00035 -0.00035 2.62732 R4 5.05030 0.00018 0.00000 0.00119 0.00119 5.05150 R5 2.03291 0.00008 0.00000 0.00038 0.00038 2.03329 R6 2.02988 0.00002 0.00000 0.00021 0.00021 2.03009 R7 3.80140 0.00030 0.00000 -0.00123 -0.00123 3.80017 R8 4.63049 0.00019 0.00000 -0.00223 -0.00223 4.62826 R9 4.50922 0.00017 0.00000 0.00062 0.00062 4.50984 R10 4.63057 0.00019 0.00000 -0.00226 -0.00227 4.62830 R11 4.50910 0.00017 0.00000 0.00065 0.00065 4.50975 R12 2.03030 0.00003 0.00000 -0.00032 -0.00032 2.02998 R13 2.03294 0.00025 0.00000 0.00024 0.00024 2.03318 R14 5.05024 0.00018 0.00000 0.00122 0.00122 5.05146 R15 3.81276 0.00020 0.00000 -0.00745 -0.00744 3.80532 R16 4.52571 -0.00009 0.00000 -0.01240 -0.01240 4.51330 R17 4.66674 -0.00026 0.00000 -0.01805 -0.01805 4.64869 R18 4.52552 -0.00009 0.00000 -0.01233 -0.01233 4.51319 R19 4.66685 -0.00026 0.00000 -0.01805 -0.01806 4.64879 R20 2.03301 0.00001 0.00000 0.00003 0.00003 2.03305 R21 2.62474 0.00029 0.00000 0.00119 0.00119 2.62593 R22 2.62767 -0.00032 0.00000 -0.00035 -0.00035 2.62732 R23 2.03291 0.00008 0.00000 0.00039 0.00039 2.03329 R24 2.02988 0.00002 0.00000 0.00021 0.00021 2.03009 R25 2.03030 0.00003 0.00000 -0.00032 -0.00032 2.02998 R26 2.03294 0.00025 0.00000 0.00024 0.00024 2.03318 A1 2.06345 0.00003 0.00000 -0.00035 -0.00035 2.06310 A2 2.06300 0.00008 0.00000 -0.00001 -0.00002 2.06297 A3 1.91003 0.00004 0.00000 0.00007 0.00007 1.91010 A4 2.10322 -0.00015 0.00000 -0.00183 -0.00185 2.10137 A5 1.68021 -0.00015 0.00000 -0.00259 -0.00260 1.67761 A6 2.07654 0.00003 0.00000 0.00016 0.00017 2.07670 A7 2.07363 0.00006 0.00000 -0.00071 -0.00071 2.07292 A8 1.77786 0.00003 0.00000 0.00272 0.00273 1.78058 A9 2.22361 0.00003 0.00000 0.00311 0.00311 2.22673 A10 1.57871 0.00004 0.00000 0.00310 0.00311 1.58182 A11 1.98608 -0.00003 0.00000 -0.00114 -0.00114 1.98494 A12 1.52031 -0.00009 0.00000 -0.00118 -0.00118 1.51913 A13 1.49430 -0.00007 0.00000 -0.00097 -0.00097 1.49333 A14 1.43745 -0.00007 0.00000 0.00046 0.00046 1.43790 A15 2.14413 -0.00008 0.00000 0.00077 0.00077 2.14490 A16 0.76269 -0.00002 0.00000 -0.00002 -0.00002 0.76267 A17 2.06970 0.00018 0.00000 0.00137 0.00136 2.07106 A18 2.07257 0.00004 0.00000 0.00176 0.00177 2.07434 A19 1.45910 0.00024 0.00000 0.00400 0.00400 1.46310 A20 1.57547 0.00009 0.00000 0.00370 0.00370 1.57918 A21 2.21562 0.00024 0.00000 0.00660 0.00661 2.22222 A22 1.98474 0.00001 0.00000 0.00028 0.00025 1.98499 A23 1.46664 -0.00011 0.00000 -0.00177 -0.00178 1.46486 A24 2.14628 -0.00015 0.00000 -0.00197 -0.00198 2.14430 A25 1.44517 -0.00024 0.00000 -0.00474 -0.00474 1.44042 A26 2.30692 -0.00047 0.00000 -0.00774 -0.00775 2.29917 A27 1.51177 -0.00036 0.00000 -0.00771 -0.00771 1.50406 A28 1.53743 -0.00043 0.00000 -0.00842 -0.00841 1.52902 A29 0.85911 -0.00003 0.00000 0.00097 0.00097 0.86007 A30 0.85005 -0.00001 0.00000 0.00166 0.00166 0.85171 A31 0.75767 0.00009 0.00000 0.00274 0.00275 0.76042 A32 1.90991 0.00004 0.00000 0.00011 0.00011 1.91002 A33 1.68024 -0.00015 0.00000 -0.00261 -0.00261 1.67763 A34 2.06345 0.00003 0.00000 -0.00035 -0.00035 2.06310 A35 2.06297 0.00008 0.00000 -0.00001 -0.00002 2.06296 A36 2.10322 -0.00015 0.00000 -0.00183 -0.00185 2.10138 A37 1.77782 0.00003 0.00000 0.00274 0.00274 1.78056 A38 0.76269 -0.00002 0.00000 -0.00002 -0.00002 0.76267 A39 2.22356 0.00003 0.00000 0.00313 0.00314 2.22670 A40 1.52027 -0.00009 0.00000 -0.00116 -0.00116 1.51911 A41 1.43753 -0.00007 0.00000 0.00043 0.00043 1.43796 A42 1.57866 0.00004 0.00000 0.00312 0.00313 1.58179 A43 1.49424 -0.00007 0.00000 -0.00094 -0.00094 1.49329 A44 2.14422 -0.00008 0.00000 0.00074 0.00074 2.14497 A45 2.07654 0.00003 0.00000 0.00016 0.00016 2.07670 A46 2.07362 0.00006 0.00000 -0.00070 -0.00071 2.07291 A47 1.98610 -0.00003 0.00000 -0.00115 -0.00116 1.98495 A48 0.85911 -0.00003 0.00000 0.00097 0.00096 0.86007 A49 0.85004 -0.00001 0.00000 0.00167 0.00166 0.85170 A50 1.45908 0.00024 0.00000 0.00401 0.00401 1.46309 A51 1.46676 -0.00012 0.00000 -0.00181 -0.00182 1.46494 A52 2.30685 -0.00047 0.00000 -0.00773 -0.00774 2.29911 A53 0.75768 0.00009 0.00000 0.00274 0.00274 0.76042 A54 1.57542 0.00009 0.00000 0.00372 0.00372 1.57914 A55 2.14642 -0.00015 0.00000 -0.00202 -0.00203 2.14439 A56 1.51169 -0.00036 0.00000 -0.00770 -0.00770 1.50399 A57 2.21557 0.00024 0.00000 0.00662 0.00662 2.22219 A58 1.44528 -0.00024 0.00000 -0.00478 -0.00479 1.44050 A59 1.53738 -0.00043 0.00000 -0.00841 -0.00841 1.52898 A60 2.06970 0.00018 0.00000 0.00137 0.00136 2.07106 A61 2.07256 0.00004 0.00000 0.00176 0.00177 2.07433 A62 1.98474 0.00001 0.00000 0.00029 0.00026 1.98500 D1 -0.31715 0.00004 0.00000 -0.00164 -0.00164 -0.31879 D2 -2.86868 -0.00005 0.00000 0.00180 0.00180 -2.86688 D3 1.59247 -0.00002 0.00000 -0.00079 -0.00079 1.59168 D4 1.61210 -0.00004 0.00000 -0.00055 -0.00054 1.61156 D5 1.17058 -0.00001 0.00000 -0.00103 -0.00103 1.16954 D6 -3.10706 0.00013 0.00000 0.00532 0.00532 -3.10174 D7 0.62460 0.00003 0.00000 0.00875 0.00875 0.63335 D8 -1.19743 0.00007 0.00000 0.00617 0.00616 -1.19127 D9 -1.17780 0.00005 0.00000 0.00641 0.00641 -1.17139 D10 -1.61933 0.00007 0.00000 0.00593 0.00592 -1.61341 D11 -2.34234 0.00008 0.00000 0.00011 0.00010 -2.34224 D12 1.38931 -0.00002 0.00000 0.00354 0.00354 1.39285 D13 -0.43272 0.00002 0.00000 0.00095 0.00095 -0.43177 D14 -0.41309 0.00000 0.00000 0.00119 0.00120 -0.41189 D15 -0.85462 0.00002 0.00000 0.00071 0.00071 -0.85391 D16 2.86697 0.00009 0.00000 0.00249 0.00249 2.86945 D17 0.33234 -0.00033 0.00000 -0.00355 -0.00355 0.32879 D18 -2.02667 0.00006 0.00000 0.00244 0.00244 -2.02423 D19 -1.17369 0.00004 0.00000 0.00327 0.00327 -1.17042 D20 -1.61207 0.00008 0.00000 0.00171 0.00170 -1.61037 D21 -0.62622 -0.00001 0.00000 -0.00454 -0.00453 -0.63075 D22 3.12234 -0.00042 0.00000 -0.01057 -0.01057 3.11177 D23 0.76333 -0.00004 0.00000 -0.00458 -0.00458 0.75875 D24 1.61631 -0.00005 0.00000 -0.00375 -0.00374 1.61256 D25 1.17792 -0.00001 0.00000 -0.00531 -0.00531 1.17261 D26 2.46318 0.00006 0.00000 0.00053 0.00054 2.46371 D27 1.43834 -0.00008 0.00000 -0.00206 -0.00206 1.43628 D28 -2.14613 -0.00003 0.00000 0.00179 0.00179 -2.14434 D29 -0.05658 0.00013 0.00000 0.00279 0.00278 -0.05380 D30 1.98220 -0.00012 0.00000 -0.00119 -0.00118 1.98102 D31 -1.67481 0.00004 0.00000 -0.00111 -0.00111 -1.67592 D32 -2.69965 -0.00010 0.00000 -0.00370 -0.00370 -2.70335 D33 -0.00093 -0.00005 0.00000 0.00015 0.00015 -0.00078 D34 2.08862 0.00011 0.00000 0.00115 0.00114 2.08976 D35 -2.15579 -0.00014 0.00000 -0.00283 -0.00282 -2.15861 D36 0.96037 0.00003 0.00000 -0.00119 -0.00120 0.95917 D37 -2.14604 -0.00003 0.00000 0.00175 0.00175 -2.14429 D38 -0.00087 -0.00005 0.00000 0.00012 0.00012 -0.00075 D39 -0.05648 0.00013 0.00000 0.00275 0.00274 -0.05374 D40 2.08869 0.00011 0.00000 0.00112 0.00111 2.08980 D41 1.98221 -0.00012 0.00000 -0.00120 -0.00119 1.98102 D42 -2.15581 -0.00014 0.00000 -0.00284 -0.00283 -2.15863 D43 2.46321 0.00006 0.00000 0.00052 0.00052 2.46373 D44 -1.67481 0.00004 0.00000 -0.00112 -0.00111 -1.67592 D45 1.43838 -0.00008 0.00000 -0.00208 -0.00208 1.43630 D46 -2.69964 -0.00010 0.00000 -0.00371 -0.00372 -2.70335 D47 -0.43274 0.00002 0.00000 0.00096 0.00096 -0.43178 D48 -0.41313 0.00000 0.00000 0.00121 0.00122 -0.41191 D49 -0.85465 0.00002 0.00000 0.00073 0.00073 -0.85393 D50 -2.34228 0.00008 0.00000 0.00008 0.00008 -2.34220 D51 1.38935 -0.00002 0.00000 0.00354 0.00354 1.39289 D52 1.59233 -0.00002 0.00000 -0.00074 -0.00074 1.59159 D53 1.61194 -0.00004 0.00000 -0.00049 -0.00049 1.61145 D54 1.17041 -0.00001 0.00000 -0.00097 -0.00098 1.16944 D55 -0.31721 0.00004 0.00000 -0.00162 -0.00162 -0.31884 D56 -2.86877 -0.00005 0.00000 0.00184 0.00184 -2.86693 D57 -1.19750 0.00007 0.00000 0.00620 0.00619 -1.19131 D58 -1.17789 0.00005 0.00000 0.00645 0.00645 -1.17144 D59 -1.61942 0.00007 0.00000 0.00596 0.00596 -1.61346 D60 -3.10704 0.00013 0.00000 0.00532 0.00531 -3.10173 D61 0.62459 0.00003 0.00000 0.00877 0.00877 0.63336 D62 -2.02651 0.00006 0.00000 0.00238 0.00238 -2.02413 D63 -1.17352 0.00004 0.00000 0.00321 0.00321 -1.17031 D64 -1.61190 0.00008 0.00000 0.00165 0.00165 -1.61025 D65 2.86700 0.00009 0.00000 0.00248 0.00247 2.86948 D66 0.33238 -0.00033 0.00000 -0.00359 -0.00358 0.32880 D67 0.76341 -0.00004 0.00000 -0.00462 -0.00462 0.75879 D68 1.61640 -0.00006 0.00000 -0.00379 -0.00379 1.61261 D69 1.17802 -0.00001 0.00000 -0.00535 -0.00535 1.17267 D70 -0.62626 -0.00001 0.00000 -0.00453 -0.00453 -0.63079 D71 3.12231 -0.00042 0.00000 -0.01059 -0.01058 3.11172 Item Value Threshold Converged? Maximum Force 0.000467 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.017362 0.001800 NO RMS Displacement 0.002600 0.001200 NO Predicted change in Energy=-3.175376D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.406450 0.000830 -0.303003 2 1 0 -1.780922 0.001171 -1.311568 3 6 0 -0.977274 -1.205081 0.237849 4 1 0 -1.293483 -2.124841 -0.222334 5 1 0 -0.845521 -1.276883 1.301598 6 6 0 -0.977717 1.207214 0.239032 7 1 0 -0.844255 1.275671 1.302731 8 1 0 -1.303309 2.125929 -0.216532 9 6 0 1.406438 0.000043 0.303019 10 1 0 1.780816 0.000181 1.311620 11 6 0 0.976615 -1.205628 -0.237855 12 1 0 1.292287 -2.125564 0.222345 13 1 0 0.844879 -1.277350 -1.301612 14 6 0 0.978403 1.206669 -0.239031 15 1 0 0.845051 1.275217 -1.302736 16 1 0 1.304455 2.125196 0.216583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075841 0.000000 3 C 1.389581 2.121695 0.000000 4 H 2.130198 2.438023 1.075971 0.000000 5 H 2.126485 3.055657 1.074280 1.800575 0.000000 6 C 1.390316 2.122273 2.412296 3.378633 2.705044 7 H 2.125950 3.055528 2.702924 3.753813 2.552555 8 H 2.129357 2.437584 3.377631 4.250786 3.754121 9 C 2.877430 3.572976 2.671826 3.475730 2.774711 10 H 3.572908 4.423471 3.195732 4.039808 2.920384 11 C 2.671850 3.195815 2.010964 2.449190 2.386456 12 H 3.475733 4.039864 2.449170 2.623727 2.540722 13 H 2.774787 2.920539 2.386505 2.540802 3.103894 14 C 2.673137 3.196472 3.141437 4.032455 3.445035 15 H 2.773586 2.918733 3.441823 4.159445 4.019180 16 H 3.483089 4.045526 4.037015 5.000474 4.168189 6 7 8 9 10 6 C 0.000000 7 H 1.074222 0.000000 8 H 1.075912 1.800508 0.000000 9 C 2.673117 2.773495 3.483111 0.000000 10 H 3.196385 2.918553 4.045477 1.075841 0.000000 11 C 3.141440 3.441775 4.037051 1.389581 2.121695 12 H 4.032444 4.159380 5.000492 2.130197 2.438026 13 H 3.445069 4.019165 4.168264 2.126480 3.055657 14 C 2.013690 2.388278 2.460032 1.390316 2.122262 15 H 2.388338 3.105191 2.553234 2.125952 3.055524 16 H 2.459981 2.553110 2.643487 2.129354 2.437563 11 12 13 14 15 11 C 0.000000 12 H 1.075971 0.000000 13 H 1.074280 1.800579 0.000000 14 C 2.412298 3.378633 2.705042 0.000000 15 H 2.702937 3.753825 2.552567 1.074221 0.000000 16 H 3.377630 4.250781 3.754123 1.075912 1.800513 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 1.411872 0.000093 -0.276654 2 1 0 1.805138 -0.000132 -1.278040 3 6 0 0.972295 1.205874 0.256076 4 1 0 1.296778 2.125730 -0.198116 5 1 0 0.820652 1.277633 1.317175 6 6 0 0.973441 -1.206421 0.257273 7 1 0 0.820132 -1.274921 1.318290 8 1 0 1.307771 -2.125037 -0.192120 9 6 0 -1.411857 0.000034 0.276662 10 1 0 -1.805030 -0.000220 1.278086 11 6 0 -0.972356 1.205836 -0.256082 12 1 0 -1.296855 2.125675 0.198132 13 1 0 -0.820774 1.277600 -1.317190 14 6 0 -0.973398 -1.206461 -0.257285 15 1 0 -0.820158 -1.274966 -1.318311 16 1 0 -1.307637 -2.125088 0.192154 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5929067 4.0483718 2.4771718 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.9188796999 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.619296791 A.U. after 10 cycles Convg = 0.6833D-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 0.000288232 0.000342125 -0.000106650 2 1 -0.000067893 0.000014924 0.000018339 3 6 -0.000656910 -0.000068196 0.000307414 4 1 -0.000082764 -0.000034883 -0.000085643 5 1 0.000093855 -0.000035213 0.000034712 6 6 -0.001055980 -0.000642805 0.000446529 7 1 0.000110572 0.000172400 0.000096612 8 1 0.000629338 0.000250710 -0.000281430 9 6 -0.000288798 0.000344183 0.000107321 10 1 0.000069765 0.000013554 -0.000019117 11 6 0.000658809 -0.000067435 -0.000306573 12 1 0.000082926 -0.000034771 0.000084888 13 1 -0.000096527 -0.000035707 -0.000034832 14 6 0.001055784 -0.000642558 -0.000443872 15 1 -0.000113756 0.000172577 -0.000097063 16 1 -0.000626653 0.000251097 0.000279365 ------------------------------------------------------------------- Cartesian Forces: Max 0.001055980 RMS 0.000358820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000262593 RMS 0.000083038 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02910 0.01402 0.01838 0.02329 0.02894 Eigenvalues --- 0.03295 0.03443 0.04207 0.04497 0.05097 Eigenvalues --- 0.05427 0.05699 0.05852 0.05881 0.06260 Eigenvalues --- 0.06719 0.06829 0.07070 0.07792 0.07924 Eigenvalues --- 0.08935 0.10136 0.10324 0.13180 0.13285 Eigenvalues --- 0.14181 0.14861 0.14878 0.27227 0.27989 Eigenvalues --- 0.28834 0.28928 0.29383 0.31037 0.31122 Eigenvalues --- 0.31583 0.35219 0.35664 0.36488 0.36489 Eigenvalues --- 0.44004 0.48115 Eigenvectors required to have negative eigenvalues: R7 R15 R10 R8 R19 1 -0.37502 0.29960 -0.26721 -0.26704 0.18927 R17 R9 R11 D51 D12 1 0.18920 -0.17641 -0.17639 0.13972 0.13971 RFO step: Lambda0=1.105923969D-07 Lambda=-1.84776500D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00118600 RMS(Int)= 0.00000320 Iteration 2 RMS(Cart)= 0.00000209 RMS(Int)= 0.00000180 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000180 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03304 0.00001 0.00000 0.00003 0.00003 2.03307 R2 2.62593 0.00013 0.00000 0.00013 0.00013 2.62605 R3 2.62732 -0.00019 0.00000 -0.00050 -0.00050 2.62682 R4 5.05150 0.00003 0.00000 0.00217 0.00217 5.05366 R5 2.03329 0.00002 0.00000 0.00011 0.00011 2.03340 R6 2.03009 -0.00001 0.00000 0.00004 0.00004 2.03013 R7 3.80017 0.00018 0.00000 0.00399 0.00399 3.80416 R8 4.62826 0.00014 0.00000 0.00263 0.00263 4.63089 R9 4.50984 0.00010 0.00000 0.00253 0.00253 4.51237 R10 4.62830 0.00014 0.00000 0.00262 0.00262 4.63092 R11 4.50975 0.00010 0.00000 0.00256 0.00256 4.51231 R12 2.02998 0.00005 0.00000 -0.00006 -0.00006 2.02992 R13 2.03318 0.00014 0.00000 0.00003 0.00004 2.03322 R14 5.05146 0.00003 0.00000 0.00218 0.00218 5.05364 R15 3.80532 0.00018 0.00000 0.00163 0.00163 3.80696 R16 4.51330 0.00010 0.00000 -0.00071 -0.00071 4.51260 R17 4.64869 -0.00010 0.00000 -0.00640 -0.00641 4.64228 R18 4.51319 0.00010 0.00000 -0.00067 -0.00067 4.51252 R19 4.64879 -0.00011 0.00000 -0.00643 -0.00643 4.64236 R20 2.03305 0.00001 0.00000 0.00003 0.00003 2.03308 R21 2.62593 0.00013 0.00000 0.00013 0.00013 2.62605 R22 2.62732 -0.00019 0.00000 -0.00050 -0.00050 2.62682 R23 2.03329 0.00002 0.00000 0.00011 0.00011 2.03340 R24 2.03009 -0.00001 0.00000 0.00004 0.00004 2.03013 R25 2.02998 0.00005 0.00000 -0.00006 -0.00006 2.02992 R26 2.03318 0.00014 0.00000 0.00003 0.00004 2.03322 A1 2.06310 -0.00001 0.00000 -0.00033 -0.00033 2.06277 A2 2.06297 0.00001 0.00000 -0.00026 -0.00026 2.06272 A3 1.91010 -0.00001 0.00000 -0.00042 -0.00042 1.90968 A4 2.10137 0.00001 0.00000 0.00027 0.00027 2.10164 A5 1.67761 -0.00001 0.00000 -0.00008 -0.00008 1.67753 A6 2.07670 -0.00002 0.00000 0.00011 0.00011 2.07681 A7 2.07292 0.00007 0.00000 0.00042 0.00042 2.07334 A8 1.78058 -0.00004 0.00000 0.00016 0.00016 1.78074 A9 2.22673 -0.00005 0.00000 -0.00005 -0.00005 2.22667 A10 1.58182 0.00000 0.00000 0.00077 0.00077 1.58258 A11 1.98494 0.00000 0.00000 0.00007 0.00007 1.98501 A12 1.51913 0.00002 0.00000 -0.00008 -0.00008 1.51905 A13 1.49333 -0.00005 0.00000 -0.00096 -0.00096 1.49237 A14 1.43790 -0.00007 0.00000 -0.00095 -0.00095 1.43695 A15 2.14490 -0.00005 0.00000 -0.00095 -0.00095 2.14395 A16 0.76267 -0.00002 0.00000 -0.00041 -0.00041 0.76226 A17 2.07106 0.00009 0.00000 0.00134 0.00133 2.07239 A18 2.07434 0.00007 0.00000 0.00122 0.00121 2.07555 A19 1.46310 0.00004 0.00000 0.00069 0.00069 1.46380 A20 1.57918 0.00002 0.00000 0.00100 0.00100 1.58017 A21 2.22222 0.00007 0.00000 0.00167 0.00167 2.22389 A22 1.98499 -0.00001 0.00000 0.00054 0.00053 1.98553 A23 1.46486 -0.00001 0.00000 -0.00028 -0.00028 1.46458 A24 2.14430 -0.00006 0.00000 -0.00127 -0.00127 2.14304 A25 1.44042 -0.00010 0.00000 -0.00235 -0.00235 1.43807 A26 2.29917 -0.00026 0.00000 -0.00530 -0.00530 2.29388 A27 1.50406 -0.00022 0.00000 -0.00518 -0.00518 1.49887 A28 1.52902 -0.00025 0.00000 -0.00482 -0.00481 1.52421 A29 0.86007 -0.00002 0.00000 0.00003 0.00003 0.86010 A30 0.85171 0.00001 0.00000 0.00046 0.00046 0.85217 A31 0.76042 0.00004 0.00000 0.00080 0.00080 0.76122 A32 1.91002 -0.00001 0.00000 -0.00039 -0.00039 1.90962 A33 1.67763 -0.00001 0.00000 -0.00009 -0.00009 1.67754 A34 2.06310 -0.00001 0.00000 -0.00033 -0.00033 2.06277 A35 2.06296 0.00001 0.00000 -0.00026 -0.00026 2.06270 A36 2.10138 0.00001 0.00000 0.00027 0.00027 2.10165 A37 1.78056 -0.00004 0.00000 0.00016 0.00016 1.78072 A38 0.76267 -0.00002 0.00000 -0.00041 -0.00041 0.76226 A39 2.22670 -0.00005 0.00000 -0.00004 -0.00004 2.22665 A40 1.51911 0.00002 0.00000 -0.00007 -0.00007 1.51903 A41 1.43796 -0.00007 0.00000 -0.00097 -0.00097 1.43700 A42 1.58179 0.00000 0.00000 0.00078 0.00078 1.58257 A43 1.49329 -0.00005 0.00000 -0.00095 -0.00095 1.49235 A44 2.14497 -0.00005 0.00000 -0.00097 -0.00097 2.14400 A45 2.07670 -0.00002 0.00000 0.00011 0.00011 2.07681 A46 2.07291 0.00007 0.00000 0.00042 0.00042 2.07333 A47 1.98495 0.00000 0.00000 0.00007 0.00007 1.98501 A48 0.86007 -0.00002 0.00000 0.00003 0.00003 0.86010 A49 0.85170 0.00001 0.00000 0.00046 0.00046 0.85217 A50 1.46309 0.00004 0.00000 0.00070 0.00070 1.46379 A51 1.46494 -0.00001 0.00000 -0.00030 -0.00030 1.46463 A52 2.29911 -0.00026 0.00000 -0.00528 -0.00528 2.29383 A53 0.76042 0.00004 0.00000 0.00080 0.00080 0.76122 A54 1.57914 0.00002 0.00000 0.00101 0.00101 1.58015 A55 2.14439 -0.00006 0.00000 -0.00129 -0.00129 2.14309 A56 1.50399 -0.00022 0.00000 -0.00517 -0.00517 1.49882 A57 2.22219 0.00007 0.00000 0.00168 0.00168 2.22387 A58 1.44050 -0.00010 0.00000 -0.00238 -0.00238 1.43812 A59 1.52898 -0.00025 0.00000 -0.00481 -0.00480 1.52417 A60 2.07106 0.00009 0.00000 0.00134 0.00133 2.07240 A61 2.07433 0.00007 0.00000 0.00122 0.00121 2.07555 A62 1.98500 -0.00001 0.00000 0.00054 0.00053 1.98553 D1 -0.31879 0.00004 0.00000 0.00067 0.00067 -0.31812 D2 -2.86688 -0.00006 0.00000 -0.00044 -0.00044 -2.86732 D3 1.59168 -0.00001 0.00000 0.00004 0.00004 1.59172 D4 1.61156 0.00002 0.00000 0.00061 0.00061 1.61217 D5 1.16954 -0.00002 0.00000 -0.00001 -0.00001 1.16954 D6 -3.10174 0.00001 0.00000 0.00170 0.00170 -3.10004 D7 0.63335 -0.00009 0.00000 0.00059 0.00059 0.63394 D8 -1.19127 -0.00005 0.00000 0.00107 0.00107 -1.19020 D9 -1.17139 -0.00001 0.00000 0.00164 0.00164 -1.16975 D10 -1.61341 -0.00005 0.00000 0.00102 0.00102 -1.61238 D11 -2.34224 0.00006 0.00000 0.00135 0.00135 -2.34089 D12 1.39285 -0.00004 0.00000 0.00024 0.00024 1.39310 D13 -0.43177 0.00000 0.00000 0.00072 0.00072 -0.43105 D14 -0.41189 0.00004 0.00000 0.00129 0.00129 -0.41060 D15 -0.85391 0.00000 0.00000 0.00068 0.00068 -0.85323 D16 2.86945 0.00003 0.00000 0.00109 0.00109 2.87054 D17 0.32879 -0.00024 0.00000 -0.00457 -0.00457 0.32422 D18 -2.02423 0.00002 0.00000 0.00089 0.00089 -2.02334 D19 -1.17042 0.00001 0.00000 0.00084 0.00084 -1.16958 D20 -1.61037 0.00001 0.00000 0.00011 0.00011 -1.61026 D21 -0.63075 0.00006 0.00000 0.00004 0.00004 -0.63071 D22 3.11177 -0.00021 0.00000 -0.00561 -0.00562 3.10615 D23 0.75875 0.00005 0.00000 -0.00016 -0.00016 0.75859 D24 1.61256 0.00004 0.00000 -0.00021 -0.00021 1.61235 D25 1.17261 0.00004 0.00000 -0.00093 -0.00094 1.17167 D26 2.46371 0.00000 0.00000 -0.00027 -0.00027 2.46344 D27 1.43628 -0.00005 0.00000 -0.00117 -0.00117 1.43511 D28 -2.14434 -0.00001 0.00000 0.00045 0.00045 -2.14388 D29 -0.05380 0.00008 0.00000 0.00175 0.00175 -0.05205 D30 1.98102 -0.00003 0.00000 0.00048 0.00048 1.98150 D31 -1.67592 -0.00001 0.00000 -0.00083 -0.00083 -1.67674 D32 -2.70335 -0.00006 0.00000 -0.00172 -0.00172 -2.70507 D33 -0.00078 -0.00002 0.00000 -0.00010 -0.00010 -0.00088 D34 2.08976 0.00007 0.00000 0.00119 0.00119 2.09095 D35 -2.15861 -0.00005 0.00000 -0.00008 -0.00008 -2.15869 D36 0.95917 -0.00002 0.00000 -0.00100 -0.00100 0.95817 D37 -2.14429 -0.00001 0.00000 0.00043 0.00043 -2.14386 D38 -0.00075 -0.00002 0.00000 -0.00012 -0.00012 -0.00087 D39 -0.05374 0.00008 0.00000 0.00172 0.00172 -0.05202 D40 2.08980 0.00007 0.00000 0.00117 0.00117 2.09097 D41 1.98102 -0.00003 0.00000 0.00047 0.00047 1.98149 D42 -2.15863 -0.00005 0.00000 -0.00008 -0.00008 -2.15871 D43 2.46373 0.00000 0.00000 -0.00029 -0.00029 2.46345 D44 -1.67592 -0.00001 0.00000 -0.00083 -0.00083 -1.67675 D45 1.43630 -0.00005 0.00000 -0.00118 -0.00118 1.43512 D46 -2.70335 -0.00006 0.00000 -0.00173 -0.00173 -2.70508 D47 -0.43178 0.00000 0.00000 0.00073 0.00073 -0.43105 D48 -0.41191 0.00004 0.00000 0.00130 0.00130 -0.41061 D49 -0.85393 0.00000 0.00000 0.00068 0.00068 -0.85324 D50 -2.34220 0.00006 0.00000 0.00134 0.00134 -2.34086 D51 1.39289 -0.00004 0.00000 0.00024 0.00024 1.39313 D52 1.59159 -0.00001 0.00000 0.00007 0.00007 1.59166 D53 1.61145 0.00002 0.00000 0.00065 0.00065 1.61210 D54 1.16944 -0.00002 0.00000 0.00003 0.00003 1.16947 D55 -0.31884 0.00004 0.00000 0.00069 0.00069 -0.31815 D56 -2.86693 -0.00006 0.00000 -0.00042 -0.00042 -2.86735 D57 -1.19131 -0.00005 0.00000 0.00109 0.00109 -1.19022 D58 -1.17144 -0.00001 0.00000 0.00166 0.00166 -1.16978 D59 -1.61346 -0.00005 0.00000 0.00104 0.00104 -1.61241 D60 -3.10173 0.00001 0.00000 0.00170 0.00170 -3.10003 D61 0.63336 -0.00009 0.00000 0.00060 0.00060 0.63396 D62 -2.02413 0.00002 0.00000 0.00085 0.00085 -2.02328 D63 -1.17031 0.00001 0.00000 0.00080 0.00080 -1.16951 D64 -1.61025 0.00001 0.00000 0.00007 0.00007 -1.61018 D65 2.86948 0.00003 0.00000 0.00107 0.00108 2.87055 D66 0.32880 -0.00023 0.00000 -0.00459 -0.00459 0.32421 D67 0.75879 0.00005 0.00000 -0.00018 -0.00018 0.75861 D68 1.61261 0.00004 0.00000 -0.00023 -0.00023 1.61238 D69 1.17267 0.00004 0.00000 -0.00096 -0.00096 1.17171 D70 -0.63079 0.00006 0.00000 0.00005 0.00005 -0.63074 D71 3.11172 -0.00021 0.00000 -0.00561 -0.00561 3.10611 Item Value Threshold Converged? Maximum Force 0.000263 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.008171 0.001800 NO RMS Displacement 0.001186 0.001200 YES Predicted change in Energy=-9.191541D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.407516 0.000888 -0.302321 2 1 0 -1.781899 0.001390 -1.310936 3 6 0 -0.978337 -1.205354 0.237962 4 1 0 -1.293978 -2.124977 -0.223014 5 1 0 -0.846099 -1.278006 1.301613 6 6 0 -0.978120 1.206958 0.239214 7 1 0 -0.843287 1.276762 1.302618 8 1 0 -1.298986 2.126347 -0.218388 9 6 0 1.407509 0.000100 0.302333 10 1 0 1.781833 0.000400 1.310970 11 6 0 0.977672 -1.205902 -0.237964 12 1 0 1.292786 -2.125700 0.223025 13 1 0 0.845435 -1.278476 -1.301620 14 6 0 0.978802 1.206414 -0.239207 15 1 0 0.844057 1.276312 -1.302615 16 1 0 1.300139 2.125617 0.218437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075857 0.000000 3 C 1.389648 2.121564 0.000000 4 H 2.130371 2.437844 1.076027 0.000000 5 H 2.126820 3.055813 1.074299 1.800679 0.000000 6 C 1.390053 2.121891 2.412313 3.378641 2.705766 7 H 2.126509 3.055852 2.704188 3.755331 2.554770 8 H 2.129883 2.437685 3.378062 4.251329 3.755679 9 C 2.879231 3.574208 2.673859 3.477064 2.776844 10 H 3.574165 4.424317 3.197456 4.041157 2.922402 11 C 2.673875 3.197508 2.013077 2.450576 2.387810 12 H 3.477067 4.041193 2.450562 2.624938 2.541016 13 H 2.776897 2.922504 2.387845 2.541071 3.104530 14 C 2.674283 3.197211 3.142405 4.032860 3.446263 15 H 2.774324 2.919099 3.442843 4.159988 4.020345 16 H 3.480957 4.043548 4.035741 4.999188 4.167044 6 7 8 9 10 6 C 0.000000 7 H 1.074189 0.000000 8 H 1.075931 1.800809 0.000000 9 C 2.674269 2.774260 3.480975 0.000000 10 H 3.197153 2.918977 4.043517 1.075857 0.000000 11 C 3.142406 3.442805 4.035769 1.389648 2.121564 12 H 4.032851 4.159937 4.999202 2.130370 2.437846 13 H 3.446289 4.020333 4.167103 2.126817 3.055813 14 C 2.014554 2.387924 2.456629 1.390053 2.121881 15 H 2.387965 3.103928 2.547693 2.126512 3.055848 16 H 2.456589 2.547602 2.635577 2.129880 2.437664 11 12 13 14 15 11 C 0.000000 12 H 1.076028 0.000000 13 H 1.074299 1.800681 0.000000 14 C 2.412317 3.378643 2.705770 0.000000 15 H 2.704204 3.755346 2.554789 1.074188 0.000000 16 H 3.378062 4.251326 3.755686 1.075931 1.800813 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 1.412870 -0.000080 -0.276232 2 1 0 1.805851 -0.000471 -1.277748 3 6 0 0.973417 1.206036 0.256015 4 1 0 1.297266 2.125752 -0.199044 5 1 0 0.821501 1.278646 1.317038 6 6 0 0.973879 -1.206277 0.257269 7 1 0 0.819414 -1.276123 1.317996 8 1 0 1.303424 -2.125570 -0.194316 9 6 0 -1.412860 -0.000113 0.276235 10 1 0 -1.805782 -0.000524 1.277775 11 6 0 -0.973452 1.206016 -0.256019 12 1 0 -1.297308 2.125721 0.199058 13 1 0 -0.821578 1.278632 -1.317046 14 6 0 -0.973856 -1.206301 -0.257277 15 1 0 -0.819439 -1.276156 -1.318010 16 1 0 -1.303339 -2.125598 0.194345 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5925251 4.0445461 2.4754318 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8762540471 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.619310296 A.U. after 10 cycles Convg = 0.3438D-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 0.000507795 0.000240783 -0.000191730 2 1 -0.000062903 0.000014816 0.000017275 3 6 -0.000512945 -0.000087295 0.000308829 4 1 -0.000103012 0.000016521 -0.000048566 5 1 0.000103699 -0.000004022 0.000018037 6 6 -0.000771286 -0.000439597 0.000366415 7 1 0.000014363 0.000111707 0.000106748 8 1 0.000298317 0.000146344 -0.000155265 9 6 -0.000507807 0.000242665 0.000192696 10 1 0.000063887 0.000013578 -0.000017705 11 6 0.000514583 -0.000086632 -0.000308513 12 1 0.000103162 0.000016645 0.000048057 13 1 -0.000105778 -0.000004305 -0.000018157 14 6 0.000770503 -0.000439492 -0.000364426 15 1 -0.000016609 0.000111792 -0.000107211 16 1 -0.000295971 0.000146493 0.000153517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000771286 RMS 0.000275973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000166078 RMS 0.000054547 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02887 0.01718 0.01838 0.01900 0.02336 Eigenvalues --- 0.02894 0.03446 0.04216 0.04396 0.04738 Eigenvalues --- 0.05098 0.05503 0.05849 0.05850 0.06202 Eigenvalues --- 0.06709 0.06831 0.07065 0.07754 0.07923 Eigenvalues --- 0.08867 0.10137 0.10326 0.13153 0.13290 Eigenvalues --- 0.14176 0.14862 0.14881 0.27238 0.28001 Eigenvalues --- 0.28769 0.28869 0.29364 0.31045 0.31133 Eigenvalues --- 0.31594 0.35151 0.35663 0.36488 0.36489 Eigenvalues --- 0.44008 0.48085 Eigenvectors required to have negative eigenvalues: R7 R15 R10 R8 R19 1 -0.36888 0.30238 -0.26386 -0.26366 0.17814 R17 R9 R11 D51 D12 1 0.17810 -0.17158 -0.17152 0.14180 0.14179 RFO step: Lambda0=1.009202221D-07 Lambda=-1.46994365D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00109970 RMS(Int)= 0.00000359 Iteration 2 RMS(Cart)= 0.00000213 RMS(Int)= 0.00000242 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000242 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 0.00001 0.00000 0.00004 0.00004 2.03311 R2 2.62605 0.00007 0.00000 -0.00036 -0.00036 2.62569 R3 2.62682 -0.00017 0.00000 -0.00088 -0.00088 2.62594 R4 5.05366 -0.00004 0.00000 0.00337 0.00337 5.05703 R5 2.03340 -0.00001 0.00000 0.00003 0.00003 2.03342 R6 2.03013 -0.00001 0.00000 -0.00002 -0.00002 2.03011 R7 3.80416 0.00010 0.00000 0.00755 0.00755 3.81171 R8 4.63089 0.00010 0.00000 0.00583 0.00583 4.63672 R9 4.51237 0.00006 0.00000 0.00434 0.00434 4.51672 R10 4.63092 0.00010 0.00000 0.00582 0.00582 4.63674 R11 4.51231 0.00006 0.00000 0.00438 0.00438 4.51668 R12 2.02992 0.00004 0.00000 0.00001 0.00001 2.02993 R13 2.03322 0.00009 0.00000 -0.00004 -0.00004 2.03318 R14 5.05364 -0.00004 0.00000 0.00338 0.00338 5.05701 R15 3.80696 0.00013 0.00000 0.00639 0.00639 3.81335 R16 4.51260 0.00011 0.00000 0.00426 0.00426 4.51686 R17 4.64228 -0.00002 0.00000 -0.00219 -0.00219 4.64009 R18 4.51252 0.00011 0.00000 0.00429 0.00429 4.51681 R19 4.64236 -0.00002 0.00000 -0.00222 -0.00223 4.64013 R20 2.03308 0.00001 0.00000 0.00004 0.00004 2.03312 R21 2.62605 0.00007 0.00000 -0.00036 -0.00036 2.62569 R22 2.62682 -0.00017 0.00000 -0.00088 -0.00088 2.62594 R23 2.03340 -0.00001 0.00000 0.00003 0.00003 2.03342 R24 2.03013 -0.00001 0.00000 -0.00002 -0.00002 2.03011 R25 2.02992 0.00004 0.00000 0.00001 0.00001 2.02993 R26 2.03322 0.00009 0.00000 -0.00004 -0.00004 2.03318 A1 2.06277 -0.00001 0.00000 -0.00029 -0.00029 2.06248 A2 2.06272 0.00000 0.00000 -0.00031 -0.00031 2.06240 A3 1.90968 -0.00001 0.00000 -0.00065 -0.00065 1.90903 A4 2.10164 0.00003 0.00000 0.00108 0.00108 2.10273 A5 1.67753 0.00001 0.00000 0.00085 0.00085 1.67838 A6 2.07681 -0.00003 0.00000 0.00000 0.00000 2.07681 A7 2.07334 0.00005 0.00000 0.00097 0.00097 2.07431 A8 1.78074 -0.00005 0.00000 -0.00093 -0.00093 1.77981 A9 2.22667 -0.00006 0.00000 -0.00150 -0.00150 2.22517 A10 1.58258 -0.00002 0.00000 -0.00017 -0.00017 1.58242 A11 1.98501 0.00002 0.00000 0.00070 0.00070 1.98571 A12 1.51905 0.00005 0.00000 0.00047 0.00047 1.51952 A13 1.49237 -0.00003 0.00000 -0.00100 -0.00101 1.49137 A14 1.43695 -0.00004 0.00000 -0.00165 -0.00165 1.43530 A15 2.14395 -0.00003 0.00000 -0.00190 -0.00190 2.14205 A16 0.76226 -0.00001 0.00000 -0.00072 -0.00072 0.76154 A17 2.07239 0.00006 0.00000 0.00173 0.00173 2.07412 A18 2.07555 0.00004 0.00000 0.00109 0.00108 2.07663 A19 1.46380 0.00001 0.00000 -0.00046 -0.00046 1.46334 A20 1.58017 0.00000 0.00000 0.00003 0.00003 1.58020 A21 2.22389 0.00001 0.00000 -0.00016 -0.00016 2.22373 A22 1.98553 -0.00002 0.00000 0.00085 0.00084 1.98637 A23 1.46458 0.00001 0.00000 0.00011 0.00011 1.46470 A24 2.14304 -0.00002 0.00000 -0.00144 -0.00145 2.14159 A25 1.43807 -0.00005 0.00000 -0.00199 -0.00199 1.43608 A26 2.29388 -0.00015 0.00000 -0.00538 -0.00538 2.28850 A27 1.49887 -0.00012 0.00000 -0.00514 -0.00514 1.49374 A28 1.52421 -0.00013 0.00000 -0.00417 -0.00416 1.52005 A29 0.86010 -0.00001 0.00000 -0.00042 -0.00043 0.85967 A30 0.85217 0.00000 0.00000 -0.00012 -0.00012 0.85205 A31 0.76122 0.00001 0.00000 0.00008 0.00008 0.76130 A32 1.90962 -0.00001 0.00000 -0.00061 -0.00061 1.90901 A33 1.67754 0.00001 0.00000 0.00085 0.00085 1.67839 A34 2.06277 -0.00001 0.00000 -0.00029 -0.00029 2.06248 A35 2.06270 0.00000 0.00000 -0.00031 -0.00031 2.06239 A36 2.10165 0.00003 0.00000 0.00108 0.00109 2.10273 A37 1.78072 -0.00005 0.00000 -0.00092 -0.00092 1.77980 A38 0.76226 -0.00001 0.00000 -0.00072 -0.00072 0.76154 A39 2.22665 -0.00006 0.00000 -0.00149 -0.00149 2.22516 A40 1.51903 0.00005 0.00000 0.00047 0.00047 1.51951 A41 1.43700 -0.00004 0.00000 -0.00167 -0.00167 1.43532 A42 1.58257 -0.00002 0.00000 -0.00016 -0.00016 1.58241 A43 1.49235 -0.00003 0.00000 -0.00099 -0.00100 1.49135 A44 2.14400 -0.00003 0.00000 -0.00192 -0.00192 2.14207 A45 2.07681 -0.00003 0.00000 0.00000 0.00000 2.07680 A46 2.07333 0.00005 0.00000 0.00097 0.00097 2.07431 A47 1.98501 0.00002 0.00000 0.00070 0.00070 1.98572 A48 0.86010 -0.00001 0.00000 -0.00043 -0.00043 0.85967 A49 0.85217 0.00000 0.00000 -0.00012 -0.00012 0.85205 A50 1.46379 0.00001 0.00000 -0.00045 -0.00045 1.46334 A51 1.46463 0.00001 0.00000 0.00010 0.00009 1.46473 A52 2.29383 -0.00014 0.00000 -0.00536 -0.00536 2.28847 A53 0.76122 0.00001 0.00000 0.00009 0.00008 0.76130 A54 1.58015 0.00000 0.00000 0.00003 0.00003 1.58018 A55 2.14309 -0.00002 0.00000 -0.00147 -0.00147 2.14162 A56 1.49882 -0.00012 0.00000 -0.00511 -0.00511 1.49371 A57 2.22387 0.00001 0.00000 -0.00015 -0.00015 2.22372 A58 1.43812 -0.00005 0.00000 -0.00201 -0.00201 1.43611 A59 1.52417 -0.00013 0.00000 -0.00415 -0.00415 1.52003 A60 2.07240 0.00006 0.00000 0.00173 0.00173 2.07413 A61 2.07555 0.00004 0.00000 0.00109 0.00107 2.07662 A62 1.98553 -0.00002 0.00000 0.00085 0.00084 1.98637 D1 -0.31812 0.00003 0.00000 0.00177 0.00177 -0.31635 D2 -2.86732 -0.00004 0.00000 -0.00148 -0.00148 -2.86880 D3 1.59172 -0.00001 0.00000 0.00041 0.00041 1.59213 D4 1.61217 0.00002 0.00000 0.00117 0.00117 1.61334 D5 1.16954 -0.00001 0.00000 0.00053 0.00053 1.17007 D6 -3.10004 -0.00003 0.00000 0.00037 0.00037 -3.09967 D7 0.63394 -0.00010 0.00000 -0.00289 -0.00289 0.63106 D8 -1.19020 -0.00007 0.00000 -0.00099 -0.00099 -1.19119 D9 -1.16975 -0.00003 0.00000 -0.00023 -0.00024 -1.16999 D10 -1.61238 -0.00007 0.00000 -0.00087 -0.00087 -1.61326 D11 -2.34089 0.00004 0.00000 0.00211 0.00211 -2.33878 D12 1.39310 -0.00004 0.00000 -0.00115 -0.00115 1.39195 D13 -0.43105 0.00000 0.00000 0.00074 0.00074 -0.43030 D14 -0.41060 0.00003 0.00000 0.00150 0.00150 -0.40910 D15 -0.85323 -0.00001 0.00000 0.00086 0.00086 -0.85237 D16 2.87054 0.00000 0.00000 0.00087 0.00087 2.87141 D17 0.32422 -0.00015 0.00000 -0.00600 -0.00601 0.31821 D18 -2.02334 0.00001 0.00000 0.00037 0.00037 -2.02297 D19 -1.16958 0.00000 0.00000 -0.00011 -0.00011 -1.16969 D20 -1.61026 -0.00001 0.00000 -0.00058 -0.00058 -1.61083 D21 -0.63071 0.00006 0.00000 0.00227 0.00228 -0.62843 D22 3.10615 -0.00009 0.00000 -0.00459 -0.00460 3.10156 D23 0.75859 0.00006 0.00000 0.00178 0.00178 0.76037 D24 1.61235 0.00005 0.00000 0.00130 0.00130 1.61365 D25 1.17167 0.00005 0.00000 0.00083 0.00083 1.17251 D26 2.46344 0.00000 0.00000 -0.00060 -0.00060 2.46284 D27 1.43511 -0.00003 0.00000 -0.00099 -0.00099 1.43412 D28 -2.14388 -0.00001 0.00000 -0.00008 -0.00008 -2.14396 D29 -0.05205 0.00005 0.00000 0.00176 0.00176 -0.05029 D30 1.98150 -0.00001 0.00000 0.00129 0.00129 1.98279 D31 -1.67674 -0.00001 0.00000 -0.00074 -0.00074 -1.67749 D32 -2.70507 -0.00003 0.00000 -0.00113 -0.00113 -2.70620 D33 -0.00088 -0.00001 0.00000 -0.00022 -0.00022 -0.00110 D34 2.09095 0.00004 0.00000 0.00162 0.00162 2.09257 D35 -2.15869 -0.00001 0.00000 0.00115 0.00115 -2.15754 D36 0.95817 -0.00001 0.00000 -0.00092 -0.00092 0.95725 D37 -2.14386 -0.00001 0.00000 -0.00010 -0.00010 -2.14396 D38 -0.00087 -0.00001 0.00000 -0.00023 -0.00023 -0.00110 D39 -0.05202 0.00005 0.00000 0.00173 0.00173 -0.05029 D40 2.09097 0.00004 0.00000 0.00160 0.00160 2.09257 D41 1.98149 -0.00001 0.00000 0.00128 0.00128 1.98276 D42 -2.15871 -0.00001 0.00000 0.00115 0.00115 -2.15757 D43 2.46345 0.00000 0.00000 -0.00062 -0.00062 2.46283 D44 -1.67675 -0.00001 0.00000 -0.00075 -0.00075 -1.67750 D45 1.43512 -0.00003 0.00000 -0.00101 -0.00101 1.43411 D46 -2.70508 -0.00003 0.00000 -0.00114 -0.00114 -2.70622 D47 -0.43105 -0.00001 0.00000 0.00075 0.00075 -0.43030 D48 -0.41061 0.00003 0.00000 0.00151 0.00151 -0.40910 D49 -0.85324 -0.00001 0.00000 0.00087 0.00087 -0.85237 D50 -2.34086 0.00003 0.00000 0.00210 0.00210 -2.33876 D51 1.39313 -0.00004 0.00000 -0.00116 -0.00116 1.39196 D52 1.59166 -0.00001 0.00000 0.00045 0.00045 1.59211 D53 1.61210 0.00002 0.00000 0.00122 0.00121 1.61331 D54 1.16947 -0.00001 0.00000 0.00058 0.00058 1.17005 D55 -0.31815 0.00003 0.00000 0.00180 0.00180 -0.31635 D56 -2.86735 -0.00004 0.00000 -0.00146 -0.00146 -2.86880 D57 -1.19022 -0.00007 0.00000 -0.00098 -0.00098 -1.19120 D58 -1.16978 -0.00003 0.00000 -0.00022 -0.00022 -1.17000 D59 -1.61241 -0.00007 0.00000 -0.00085 -0.00086 -1.61327 D60 -3.10003 -0.00003 0.00000 0.00037 0.00037 -3.09966 D61 0.63396 -0.00010 0.00000 -0.00289 -0.00289 0.63107 D62 -2.02328 0.00001 0.00000 0.00033 0.00033 -2.02295 D63 -1.16951 0.00000 0.00000 -0.00016 -0.00016 -1.16967 D64 -1.61018 -0.00001 0.00000 -0.00062 -0.00063 -1.61081 D65 2.87055 0.00000 0.00000 0.00084 0.00084 2.87140 D66 0.32421 -0.00015 0.00000 -0.00602 -0.00602 0.31819 D67 0.75861 0.00006 0.00000 0.00176 0.00176 0.76038 D68 1.61238 0.00005 0.00000 0.00128 0.00128 1.61366 D69 1.17171 0.00005 0.00000 0.00081 0.00081 1.17252 D70 -0.63074 0.00006 0.00000 0.00228 0.00228 -0.62846 D71 3.10611 -0.00009 0.00000 -0.00458 -0.00459 3.10152 Item Value Threshold Converged? Maximum Force 0.000166 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.005572 0.001800 NO RMS Displacement 0.001100 0.001200 YES Predicted change in Energy=-7.309966D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.408086 0.000892 -0.301581 2 1 0 -1.782405 0.001610 -1.310242 3 6 0 -0.980266 -1.205707 0.238488 4 1 0 -1.295544 -2.124910 -0.223605 5 1 0 -0.846506 -1.279214 1.301879 6 6 0 -0.979683 1.206781 0.239953 7 1 0 -0.843614 1.278060 1.303107 8 1 0 -1.296037 2.126491 -0.220091 9 6 0 1.408081 0.000106 0.301588 10 1 0 1.782381 0.000619 1.310257 11 6 0 0.979598 -1.206255 -0.238486 12 1 0 1.294355 -2.125633 0.223616 13 1 0 0.845818 -1.279687 -1.301879 14 6 0 0.980360 1.206239 -0.239940 15 1 0 0.844359 1.277615 -1.303095 16 1 0 1.297202 2.125765 0.220136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075878 0.000000 3 C 1.389455 2.121227 0.000000 4 H 2.130207 2.437191 1.076041 0.000000 5 H 2.127234 3.056075 1.074289 1.801094 0.000000 6 C 1.389588 2.121297 2.412489 3.378583 2.706583 7 H 2.127159 3.056181 2.705769 3.757033 2.557276 8 H 2.130110 2.437233 3.378395 4.251403 3.757299 9 C 2.880036 3.574521 2.676223 3.478665 2.778561 10 H 3.574507 4.424333 3.199396 4.042801 2.923883 11 C 2.676232 3.199415 2.017070 2.453655 2.390126 12 H 3.478667 4.042812 2.453647 2.628228 2.542117 13 H 2.778590 2.923927 2.390144 2.542147 3.105402 14 C 2.676066 3.198366 3.144906 4.034422 3.448495 15 H 2.776069 2.920297 3.445668 4.161931 4.022722 16 H 3.479347 4.042038 4.035580 4.998748 4.166477 6 7 8 9 10 6 C 0.000000 7 H 1.074194 0.000000 8 H 1.075912 1.801292 0.000000 9 C 2.676057 2.776028 3.479356 0.000000 10 H 3.198340 2.920232 4.042024 1.075878 0.000000 11 C 3.144905 3.445639 4.035598 1.389455 2.121229 12 H 4.034414 4.161890 4.998756 2.130206 2.437192 13 H 3.448511 4.022711 4.166517 2.127233 3.056075 14 C 2.017936 2.390195 2.455451 1.389588 2.121289 15 H 2.390219 3.105083 2.544560 2.127163 3.056177 16 H 2.455429 2.544508 2.630340 2.130107 2.437213 11 12 13 14 15 11 C 0.000000 12 H 1.076041 0.000000 13 H 1.074288 1.801096 0.000000 14 C 2.412495 3.378586 2.706593 0.000000 15 H 2.705789 3.757052 2.557303 1.074193 0.000000 16 H 3.378397 4.251400 3.757311 1.075912 1.801294 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 -1.413227 -0.000217 0.276498 2 1 0 -1.805424 -0.000827 1.278344 3 6 0 -0.975536 1.206263 -0.255874 4 1 0 -1.298726 2.125555 0.200541 5 1 0 -0.822867 1.279729 -1.316719 6 6 0 -0.975598 -1.206226 -0.257334 7 1 0 -0.820664 -1.277545 -1.317900 8 1 0 -1.300337 -2.125847 0.197009 9 6 0 1.413220 -0.000215 -0.276497 10 1 0 1.805398 -0.000834 -1.278350 11 6 0 0.975537 1.206267 0.255875 12 1 0 1.298716 2.125556 -0.200555 13 1 0 0.822889 1.279739 1.316722 14 6 0 0.975602 -1.206227 0.257337 15 1 0 0.820698 -1.277563 1.317906 16 1 0 1.300320 -2.125842 -0.197034 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5912577 4.0378435 2.4727099 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8010554546 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.619319479 A.U. after 13 cycles Convg = 0.3801D-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 0.000407771 0.000200812 -0.000228435 2 1 -0.000036077 0.000006649 0.000014001 3 6 -0.000164654 -0.000129613 0.000228612 4 1 -0.000088198 0.000029305 0.000012399 5 1 0.000057756 0.000022238 0.000003425 6 6 -0.000328104 -0.000246140 0.000148484 7 1 -0.000007423 0.000039395 0.000059952 8 1 0.000001122 0.000076952 -0.000027666 9 6 -0.000406447 0.000202511 0.000229395 10 1 0.000035896 0.000005482 -0.000014005 11 6 0.000165134 -0.000128769 -0.000228450 12 1 0.000088562 0.000029394 -0.000012847 13 1 -0.000059013 0.000022006 -0.000003614 14 6 0.000327520 -0.000246206 -0.000147325 15 1 0.000005800 0.000039203 -0.000060388 16 1 0.000000355 0.000076780 0.000026462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000407771 RMS 0.000154242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000112216 RMS 0.000029929 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02886 0.00994 0.01839 0.01857 0.02334 Eigenvalues --- 0.02895 0.03443 0.04227 0.04307 0.04609 Eigenvalues --- 0.05099 0.05448 0.05837 0.05845 0.06213 Eigenvalues --- 0.06695 0.06833 0.07062 0.07755 0.07926 Eigenvalues --- 0.08850 0.10148 0.10337 0.13087 0.13290 Eigenvalues --- 0.14160 0.14866 0.14890 0.27257 0.28023 Eigenvalues --- 0.28719 0.28908 0.29371 0.31058 0.31156 Eigenvalues --- 0.31601 0.35126 0.35668 0.36488 0.36489 Eigenvalues --- 0.44004 0.48080 Eigenvectors required to have negative eigenvalues: R7 R15 R10 R8 R19 1 -0.35196 0.32154 -0.25116 -0.25097 0.18778 R17 R9 R11 D12 D51 1 0.18777 -0.16259 -0.16250 0.13797 0.13797 RFO step: Lambda0=1.267443244D-07 Lambda=-4.61539806D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00064053 RMS(Int)= 0.00000101 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03311 0.00000 0.00000 0.00000 0.00000 2.03311 R2 2.62569 0.00008 0.00000 -0.00048 -0.00048 2.62521 R3 2.62594 -0.00011 0.00000 -0.00044 -0.00044 2.62550 R4 5.05703 -0.00006 0.00000 0.00144 0.00144 5.05847 R5 2.03342 -0.00001 0.00000 -0.00005 -0.00005 2.03337 R6 2.03011 -0.00001 0.00000 -0.00006 -0.00006 2.03005 R7 3.81171 0.00001 0.00000 0.00540 0.00540 3.81711 R8 4.63672 0.00003 0.00000 0.00474 0.00474 4.64146 R9 4.51672 0.00001 0.00000 0.00270 0.00270 4.51942 R10 4.63674 0.00003 0.00000 0.00474 0.00474 4.64148 R11 4.51668 0.00002 0.00000 0.00271 0.00271 4.51939 R12 2.02993 0.00003 0.00000 0.00010 0.00010 2.03003 R13 2.03318 0.00005 0.00000 0.00010 0.00010 2.03328 R14 5.05701 -0.00006 0.00000 0.00144 0.00144 5.05845 R15 3.81335 0.00005 0.00000 0.00504 0.00504 3.81839 R16 4.51686 0.00005 0.00000 0.00495 0.00495 4.52181 R17 4.64009 0.00004 0.00000 0.00356 0.00356 4.64365 R18 4.51681 0.00005 0.00000 0.00495 0.00495 4.52176 R19 4.64013 0.00004 0.00000 0.00355 0.00355 4.64368 R20 2.03312 0.00000 0.00000 0.00000 0.00000 2.03312 R21 2.62569 0.00008 0.00000 -0.00048 -0.00048 2.62521 R22 2.62594 -0.00011 0.00000 -0.00044 -0.00044 2.62550 R23 2.03342 -0.00001 0.00000 -0.00005 -0.00005 2.03337 R24 2.03011 -0.00001 0.00000 -0.00006 -0.00006 2.03005 R25 2.02993 0.00003 0.00000 0.00010 0.00010 2.03003 R26 2.03318 0.00005 0.00000 0.00010 0.00010 2.03328 A1 2.06248 -0.00001 0.00000 0.00016 0.00016 2.06264 A2 2.06240 0.00000 0.00000 -0.00003 -0.00003 2.06237 A3 1.90903 0.00000 0.00000 -0.00020 -0.00020 1.90883 A4 2.10273 0.00002 0.00000 0.00078 0.00078 2.10350 A5 1.67838 0.00001 0.00000 0.00112 0.00112 1.67950 A6 2.07681 -0.00002 0.00000 0.00003 0.00003 2.07684 A7 2.07431 0.00001 0.00000 0.00079 0.00079 2.07510 A8 1.77981 -0.00004 0.00000 -0.00140 -0.00140 1.77841 A9 2.22517 -0.00005 0.00000 -0.00190 -0.00190 2.22327 A10 1.58242 -0.00003 0.00000 -0.00123 -0.00123 1.58119 A11 1.98571 0.00002 0.00000 0.00071 0.00071 1.98643 A12 1.51952 0.00005 0.00000 0.00048 0.00048 1.52000 A13 1.49137 0.00001 0.00000 -0.00005 -0.00005 1.49132 A14 1.43530 0.00000 0.00000 -0.00100 -0.00100 1.43431 A15 2.14205 0.00000 0.00000 -0.00146 -0.00146 2.14059 A16 0.76154 0.00000 0.00000 -0.00050 -0.00050 0.76104 A17 2.07412 0.00003 0.00000 0.00067 0.00067 2.07479 A18 2.07663 0.00001 0.00000 0.00012 0.00012 2.07675 A19 1.46334 0.00000 0.00000 -0.00104 -0.00104 1.46230 A20 1.58020 -0.00001 0.00000 -0.00094 -0.00094 1.57926 A21 2.22373 -0.00001 0.00000 -0.00164 -0.00164 2.22210 A22 1.98637 -0.00001 0.00000 0.00023 0.00023 1.98660 A23 1.46470 0.00001 0.00000 0.00030 0.00030 1.46500 A24 2.14159 0.00000 0.00000 -0.00034 -0.00034 2.14125 A25 1.43608 -0.00001 0.00000 0.00011 0.00011 1.43619 A26 2.28850 -0.00003 0.00000 -0.00075 -0.00075 2.28774 A27 1.49374 -0.00002 0.00000 -0.00056 -0.00056 1.49317 A28 1.52005 -0.00002 0.00000 -0.00013 -0.00013 1.51992 A29 0.85967 -0.00001 0.00000 -0.00041 -0.00041 0.85926 A30 0.85205 -0.00001 0.00000 -0.00047 -0.00047 0.85158 A31 0.76130 0.00000 0.00000 -0.00063 -0.00063 0.76067 A32 1.90901 0.00000 0.00000 -0.00019 -0.00019 1.90882 A33 1.67839 0.00001 0.00000 0.00112 0.00112 1.67950 A34 2.06248 -0.00001 0.00000 0.00015 0.00015 2.06264 A35 2.06239 0.00001 0.00000 -0.00002 -0.00002 2.06237 A36 2.10273 0.00002 0.00000 0.00078 0.00078 2.10351 A37 1.77980 -0.00004 0.00000 -0.00140 -0.00140 1.77840 A38 0.76154 0.00000 0.00000 -0.00050 -0.00050 0.76104 A39 2.22516 -0.00005 0.00000 -0.00190 -0.00190 2.22326 A40 1.51951 0.00005 0.00000 0.00048 0.00048 1.51999 A41 1.43532 0.00000 0.00000 -0.00100 -0.00100 1.43432 A42 1.58241 -0.00003 0.00000 -0.00123 -0.00122 1.58118 A43 1.49135 0.00001 0.00000 -0.00004 -0.00005 1.49131 A44 2.14207 0.00000 0.00000 -0.00147 -0.00147 2.14060 A45 2.07680 -0.00002 0.00000 0.00003 0.00003 2.07684 A46 2.07431 0.00001 0.00000 0.00080 0.00079 2.07510 A47 1.98572 0.00002 0.00000 0.00072 0.00071 1.98643 A48 0.85967 -0.00001 0.00000 -0.00041 -0.00041 0.85926 A49 0.85205 -0.00001 0.00000 -0.00046 -0.00046 0.85158 A50 1.46334 0.00000 0.00000 -0.00104 -0.00104 1.46229 A51 1.46473 0.00001 0.00000 0.00030 0.00030 1.46503 A52 2.28847 -0.00003 0.00000 -0.00074 -0.00074 2.28773 A53 0.76130 0.00000 0.00000 -0.00063 -0.00063 0.76067 A54 1.58018 -0.00001 0.00000 -0.00094 -0.00093 1.57925 A55 2.14162 0.00000 0.00000 -0.00035 -0.00034 2.14128 A56 1.49371 -0.00002 0.00000 -0.00055 -0.00055 1.49315 A57 2.22372 -0.00001 0.00000 -0.00163 -0.00163 2.22208 A58 1.43611 -0.00001 0.00000 0.00010 0.00010 1.43621 A59 1.52003 -0.00002 0.00000 -0.00012 -0.00012 1.51991 A60 2.07413 0.00003 0.00000 0.00067 0.00067 2.07479 A61 2.07662 0.00001 0.00000 0.00012 0.00012 2.07674 A62 1.98637 -0.00001 0.00000 0.00023 0.00023 1.98660 D1 -0.31635 0.00000 0.00000 0.00150 0.00150 -0.31485 D2 -2.86880 -0.00002 0.00000 -0.00155 -0.00155 -2.87035 D3 1.59213 -0.00001 0.00000 0.00051 0.00051 1.59264 D4 1.61334 0.00001 0.00000 0.00060 0.00060 1.61394 D5 1.17007 0.00000 0.00000 0.00076 0.00076 1.17083 D6 -3.09967 -0.00005 0.00000 -0.00132 -0.00132 -3.10099 D7 0.63106 -0.00007 0.00000 -0.00436 -0.00436 0.62670 D8 -1.19119 -0.00006 0.00000 -0.00230 -0.00230 -1.19350 D9 -1.16999 -0.00004 0.00000 -0.00221 -0.00221 -1.17220 D10 -1.61326 -0.00005 0.00000 -0.00205 -0.00205 -1.61531 D11 -2.33878 -0.00001 0.00000 0.00095 0.00095 -2.33783 D12 1.39195 -0.00002 0.00000 -0.00209 -0.00209 1.38986 D13 -0.43030 -0.00002 0.00000 -0.00003 -0.00003 -0.43034 D14 -0.40910 0.00000 0.00000 0.00006 0.00006 -0.40904 D15 -0.85237 -0.00001 0.00000 0.00022 0.00022 -0.85215 D16 2.87141 -0.00001 0.00000 -0.00016 -0.00016 2.87126 D17 0.31821 -0.00004 0.00000 -0.00211 -0.00211 0.31611 D18 -2.02297 -0.00001 0.00000 -0.00055 -0.00055 -2.02352 D19 -1.16969 -0.00001 0.00000 -0.00094 -0.00094 -1.17063 D20 -1.61083 -0.00001 0.00000 -0.00061 -0.00061 -1.61144 D21 -0.62843 0.00004 0.00000 0.00269 0.00270 -0.62574 D22 3.10156 0.00001 0.00000 0.00074 0.00074 3.10230 D23 0.76037 0.00004 0.00000 0.00230 0.00230 0.76267 D24 1.61365 0.00004 0.00000 0.00191 0.00191 1.61556 D25 1.17251 0.00004 0.00000 0.00224 0.00224 1.17475 D26 2.46284 0.00000 0.00000 -0.00040 -0.00040 2.46244 D27 1.43412 -0.00001 0.00000 0.00006 0.00006 1.43418 D28 -2.14396 -0.00001 0.00000 -0.00065 -0.00065 -2.14461 D29 -0.05029 0.00002 0.00000 0.00017 0.00017 -0.05012 D30 1.98279 -0.00001 0.00000 0.00053 0.00053 1.98332 D31 -1.67749 0.00000 0.00000 0.00025 0.00025 -1.67724 D32 -2.70620 -0.00001 0.00000 0.00071 0.00071 -2.70549 D33 -0.00110 -0.00001 0.00000 0.00000 0.00000 -0.00110 D34 2.09257 0.00002 0.00000 0.00082 0.00082 2.09339 D35 -2.15754 -0.00001 0.00000 0.00118 0.00118 -2.15636 D36 0.95725 0.00000 0.00000 0.00023 0.00022 0.95747 D37 -2.14396 -0.00001 0.00000 -0.00064 -0.00064 -2.14460 D38 -0.00110 -0.00001 0.00000 0.00000 0.00000 -0.00109 D39 -0.05029 0.00002 0.00000 0.00018 0.00018 -0.05011 D40 2.09257 0.00002 0.00000 0.00083 0.00083 2.09339 D41 1.98276 -0.00001 0.00000 0.00054 0.00054 1.98330 D42 -2.15757 -0.00001 0.00000 0.00119 0.00119 -2.15638 D43 2.46283 0.00000 0.00000 -0.00039 -0.00039 2.46243 D44 -1.67750 0.00000 0.00000 0.00026 0.00026 -1.67725 D45 1.43411 -0.00001 0.00000 0.00007 0.00007 1.43418 D46 -2.70622 -0.00001 0.00000 0.00072 0.00072 -2.70550 D47 -0.43030 -0.00002 0.00000 -0.00004 -0.00004 -0.43034 D48 -0.40910 0.00000 0.00000 0.00005 0.00005 -0.40905 D49 -0.85237 -0.00001 0.00000 0.00022 0.00022 -0.85215 D50 -2.33876 -0.00001 0.00000 0.00095 0.00095 -2.33781 D51 1.39196 -0.00002 0.00000 -0.00210 -0.00210 1.38987 D52 1.59211 -0.00001 0.00000 0.00051 0.00052 1.59263 D53 1.61331 0.00001 0.00000 0.00061 0.00061 1.61392 D54 1.17005 0.00000 0.00000 0.00077 0.00077 1.17082 D55 -0.31635 0.00000 0.00000 0.00150 0.00150 -0.31485 D56 -2.86880 -0.00002 0.00000 -0.00155 -0.00155 -2.87035 D57 -1.19120 -0.00006 0.00000 -0.00231 -0.00231 -1.19351 D58 -1.17000 -0.00004 0.00000 -0.00222 -0.00222 -1.17222 D59 -1.61327 -0.00005 0.00000 -0.00205 -0.00205 -1.61532 D60 -3.09966 -0.00005 0.00000 -0.00132 -0.00132 -3.10098 D61 0.63107 -0.00007 0.00000 -0.00437 -0.00437 0.62670 D62 -2.02295 -0.00001 0.00000 -0.00055 -0.00055 -2.02351 D63 -1.16967 -0.00001 0.00000 -0.00094 -0.00094 -1.17061 D64 -1.61081 -0.00001 0.00000 -0.00061 -0.00061 -1.61142 D65 2.87140 -0.00001 0.00000 -0.00016 -0.00016 2.87124 D66 0.31819 -0.00004 0.00000 -0.00210 -0.00210 0.31609 D67 0.76038 0.00004 0.00000 0.00230 0.00230 0.76268 D68 1.61366 0.00004 0.00000 0.00191 0.00191 1.61558 D69 1.17252 0.00004 0.00000 0.00224 0.00224 1.17477 D70 -0.62846 0.00004 0.00000 0.00270 0.00270 -0.62575 D71 3.10152 0.00001 0.00000 0.00076 0.00076 3.10228 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.002734 0.001800 NO RMS Displacement 0.000641 0.001200 YES Predicted change in Energy=-2.244551D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.407690 0.000827 -0.301613 2 1 0 -1.782041 0.001662 -1.310263 3 6 0 -0.981605 -1.205840 0.239028 4 1 0 -1.296989 -2.124833 -0.223347 5 1 0 -0.846322 -1.279323 1.302196 6 6 0 -0.980923 1.206764 0.240504 7 1 0 -0.844839 1.278347 1.303691 8 1 0 -1.296849 2.126398 -0.220110 9 6 0 1.407684 0.000043 0.301625 10 1 0 1.782021 0.000667 1.310280 11 6 0 0.980938 -1.206386 -0.239026 12 1 0 1.295801 -2.125554 0.223356 13 1 0 0.845628 -1.279791 -1.302196 14 6 0 0.981597 1.206222 -0.240489 15 1 0 0.845579 1.277898 -1.303678 16 1 0 1.298021 2.125673 0.220149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075878 0.000000 3 C 1.389204 2.121099 0.000000 4 H 2.129979 2.436932 1.076013 0.000000 5 H 2.127469 3.056376 1.074256 1.801463 0.000000 6 C 1.389354 2.121070 2.412605 3.378549 2.706647 7 H 2.127407 3.056309 2.706178 3.757382 2.557671 8 H 2.130019 2.436873 3.378461 4.251232 3.757570 9 C 2.879275 3.573867 2.677083 3.479360 2.778212 10 H 3.573857 4.423774 3.200136 4.043521 2.923461 11 C 2.677092 3.200153 2.019929 2.456164 2.391561 12 H 3.479360 4.043531 2.456155 2.630989 2.543362 13 H 2.778235 2.923496 2.391573 2.543387 3.105729 14 C 2.676827 3.198918 3.146767 4.035861 3.449507 15 H 2.777096 2.921165 3.447825 4.163686 4.023989 16 H 3.479666 4.042322 4.036835 4.999757 4.166897 6 7 8 9 10 6 C 0.000000 7 H 1.074248 0.000000 8 H 1.075966 1.801520 0.000000 9 C 2.676818 2.777059 3.479669 0.000000 10 H 3.198898 2.921112 4.042310 1.075878 0.000000 11 C 3.146767 3.447801 4.036846 1.389203 2.121099 12 H 4.035853 4.163652 4.999759 2.129978 2.436930 13 H 3.449517 4.023977 4.166923 2.127468 3.056376 14 C 2.020604 2.392814 2.457328 1.389354 2.121067 15 H 2.392836 3.107391 2.546384 2.127409 3.056308 16 H 2.457315 2.546345 2.631954 2.130016 2.436861 11 12 13 14 15 11 C 0.000000 12 H 1.076013 0.000000 13 H 1.074256 1.801465 0.000000 14 C 2.412608 3.378550 2.706652 0.000000 15 H 2.706191 3.757394 2.557689 1.074248 0.000000 16 H 3.378462 4.251229 3.757576 1.075966 1.801520 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 -1.412683 -0.000206 0.277293 2 1 0 -1.804377 -0.000937 1.279335 3 6 0 -0.977009 1.206344 -0.255917 4 1 0 -1.300071 2.125423 0.200952 5 1 0 -0.823387 1.279787 -1.316592 6 6 0 -0.976957 -1.206260 -0.257385 7 1 0 -0.822573 -1.277883 -1.318067 8 1 0 -1.301031 -2.125808 0.197709 9 6 0 1.412677 -0.000189 -0.277293 10 1 0 1.804356 -0.000918 -1.279342 11 6 0 0.976997 1.206357 0.255919 12 1 0 1.300038 2.125438 -0.200961 13 1 0 0.823388 1.279802 1.316596 14 6 0 0.976975 -1.206250 0.257388 15 1 0 0.822618 -1.277886 1.318072 16 1 0 1.301047 -2.125789 -0.197726 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5902071 4.0338165 2.4713298 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7545931127 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.619321943 A.U. after 10 cycles Convg = 0.2717D-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 0.000093010 0.000135870 -0.000108676 2 1 -0.000008522 -0.000011463 0.000011484 3 6 0.000020058 -0.000094898 0.000087356 4 1 -0.000043540 0.000007658 0.000037092 5 1 -0.000012133 0.000032399 -0.000002735 6 6 -0.000048105 -0.000104506 -0.000019633 7 1 0.000037303 0.000002921 -0.000008919 8 1 0.000007454 0.000031924 0.000006737 9 6 -0.000091469 0.000136625 0.000108708 10 1 0.000008254 -0.000011893 -0.000011513 11 6 -0.000020531 -0.000094448 -0.000086992 12 1 0.000044029 0.000007586 -0.000037578 13 1 0.000011453 0.000032216 0.000002705 14 6 0.000048368 -0.000104458 0.000020518 15 1 -0.000038831 0.000002605 0.000008871 16 1 -0.000006799 0.000031862 -0.000007425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136625 RMS 0.000056664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000065314 RMS 0.000014335 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 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02884 0.00963 0.01842 0.01872 0.02332 Eigenvalues --- 0.02894 0.03431 0.04229 0.04274 0.04571 Eigenvalues --- 0.05098 0.05425 0.05820 0.05842 0.06211 Eigenvalues --- 0.06689 0.06831 0.07061 0.07744 0.07931 Eigenvalues --- 0.08854 0.10158 0.10349 0.13047 0.13284 Eigenvalues --- 0.14134 0.14870 0.14897 0.27265 0.28040 Eigenvalues --- 0.28728 0.28918 0.29376 0.31064 0.31170 Eigenvalues --- 0.31598 0.35126 0.35675 0.36488 0.36489 Eigenvalues --- 0.43994 0.48080 Eigenvectors required to have negative eigenvalues: R7 R15 R10 R8 R19 1 -0.34555 0.32946 -0.24634 -0.24618 0.19604 R17 R9 R11 R18 R16 1 0.19603 -0.15984 -0.15976 0.14644 0.14629 RFO step: Lambda0=1.493893601D-08 Lambda=-3.11314831D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013625 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03311 -0.00001 0.00000 -0.00003 -0.00003 2.03309 R2 2.62521 0.00007 0.00000 0.00003 0.00003 2.62525 R3 2.62550 -0.00005 0.00000 -0.00012 -0.00012 2.62537 R4 5.05847 -0.00003 0.00000 -0.00014 -0.00014 5.05833 R5 2.03337 -0.00001 0.00000 -0.00001 -0.00001 2.03336 R6 2.03005 -0.00001 0.00000 -0.00003 -0.00003 2.03002 R7 3.81711 -0.00001 0.00000 0.00059 0.00059 3.81770 R8 4.64146 0.00001 0.00000 0.00081 0.00081 4.64227 R9 4.51942 0.00001 0.00000 0.00036 0.00036 4.51978 R10 4.64148 0.00001 0.00000 0.00081 0.00081 4.64229 R11 4.51939 0.00001 0.00000 0.00037 0.00037 4.51976 R12 2.03003 0.00001 0.00000 0.00000 0.00000 2.03004 R13 2.03328 0.00002 0.00000 0.00004 0.00004 2.03332 R14 5.05845 -0.00003 0.00000 -0.00014 -0.00014 5.05832 R15 3.81839 0.00000 0.00000 0.00022 0.00022 3.81861 R16 4.52181 -0.00002 0.00000 0.00000 0.00000 4.52180 R17 4.64365 0.00001 0.00000 0.00013 0.00013 4.64379 R18 4.52176 -0.00002 0.00000 0.00001 0.00001 4.52177 R19 4.64368 0.00001 0.00000 0.00013 0.00013 4.64381 R20 2.03312 -0.00001 0.00000 -0.00003 -0.00003 2.03309 R21 2.62521 0.00007 0.00000 0.00004 0.00004 2.62525 R22 2.62550 -0.00005 0.00000 -0.00012 -0.00012 2.62537 R23 2.03337 -0.00001 0.00000 -0.00001 -0.00001 2.03336 R24 2.03005 -0.00001 0.00000 -0.00003 -0.00003 2.03002 R25 2.03003 0.00001 0.00000 0.00000 0.00000 2.03004 R26 2.03328 0.00002 0.00000 0.00004 0.00004 2.03332 A1 2.06264 0.00000 0.00000 0.00005 0.00005 2.06269 A2 2.06237 0.00001 0.00000 0.00014 0.00014 2.06251 A3 1.90883 0.00001 0.00000 0.00013 0.00013 1.90896 A4 2.10350 0.00000 0.00000 -0.00003 -0.00003 2.10347 A5 1.67950 0.00000 0.00000 0.00012 0.00012 1.67962 A6 2.07684 0.00000 0.00000 0.00001 0.00001 2.07685 A7 2.07510 -0.00002 0.00000 0.00000 0.00000 2.07510 A8 1.77841 -0.00001 0.00000 -0.00028 -0.00028 1.77814 A9 2.22327 -0.00002 0.00000 -0.00037 -0.00037 2.22290 A10 1.58119 -0.00002 0.00000 -0.00039 -0.00039 1.58080 A11 1.98643 0.00001 0.00000 0.00010 0.00009 1.98652 A12 1.52000 0.00001 0.00000 0.00012 0.00012 1.52011 A13 1.49132 0.00002 0.00000 0.00032 0.00032 1.49164 A14 1.43431 0.00002 0.00000 0.00011 0.00011 1.43442 A15 2.14059 0.00001 0.00000 -0.00009 -0.00009 2.14050 A16 0.76104 0.00000 0.00000 -0.00009 -0.00009 0.76095 A17 2.07479 0.00001 0.00000 0.00010 0.00010 2.07489 A18 2.07675 0.00000 0.00000 0.00011 0.00011 2.07686 A19 1.46230 0.00001 0.00000 -0.00008 -0.00008 1.46222 A20 1.57926 0.00000 0.00000 -0.00014 -0.00014 1.57912 A21 2.22210 0.00001 0.00000 -0.00012 -0.00012 2.22197 A22 1.98660 0.00000 0.00000 -0.00005 -0.00005 1.98656 A23 1.46500 -0.00001 0.00000 -0.00013 -0.00013 1.46487 A24 2.14125 -0.00001 0.00000 -0.00010 -0.00010 2.14115 A25 1.43619 -0.00001 0.00000 -0.00006 -0.00006 1.43613 A26 2.28774 -0.00001 0.00000 -0.00005 -0.00005 2.28770 A27 1.49317 0.00000 0.00000 -0.00001 -0.00001 1.49316 A28 1.51992 -0.00001 0.00000 -0.00013 -0.00013 1.51979 A29 0.85926 0.00000 0.00000 0.00002 0.00002 0.85928 A30 0.85158 0.00000 0.00000 0.00002 0.00002 0.85160 A31 0.76067 0.00000 0.00000 -0.00002 -0.00002 0.76065 A32 1.90882 0.00001 0.00000 0.00014 0.00014 1.90895 A33 1.67950 0.00000 0.00000 0.00012 0.00012 1.67963 A34 2.06264 0.00000 0.00000 0.00005 0.00005 2.06269 A35 2.06237 0.00001 0.00000 0.00014 0.00014 2.06251 A36 2.10351 0.00000 0.00000 -0.00003 -0.00003 2.10348 A37 1.77840 -0.00001 0.00000 -0.00027 -0.00027 1.77813 A38 0.76104 0.00000 0.00000 -0.00009 -0.00009 0.76095 A39 2.22326 -0.00002 0.00000 -0.00037 -0.00037 2.22290 A40 1.51999 0.00001 0.00000 0.00012 0.00012 1.52011 A41 1.43432 0.00002 0.00000 0.00011 0.00011 1.43443 A42 1.58118 -0.00002 0.00000 -0.00039 -0.00039 1.58079 A43 1.49131 0.00002 0.00000 0.00032 0.00032 1.49163 A44 2.14060 0.00001 0.00000 -0.00010 -0.00010 2.14051 A45 2.07684 0.00000 0.00000 0.00002 0.00002 2.07685 A46 2.07510 -0.00002 0.00000 0.00000 0.00000 2.07510 A47 1.98643 0.00001 0.00000 0.00009 0.00009 1.98652 A48 0.85926 0.00000 0.00000 0.00002 0.00002 0.85928 A49 0.85158 0.00000 0.00000 0.00002 0.00002 0.85160 A50 1.46229 0.00001 0.00000 -0.00008 -0.00008 1.46222 A51 1.46503 -0.00001 0.00000 -0.00013 -0.00013 1.46489 A52 2.28773 -0.00001 0.00000 -0.00004 -0.00004 2.28768 A53 0.76067 0.00000 0.00000 -0.00002 -0.00002 0.76065 A54 1.57925 0.00000 0.00000 -0.00014 -0.00014 1.57911 A55 2.14128 -0.00001 0.00000 -0.00011 -0.00011 2.14117 A56 1.49315 0.00000 0.00000 -0.00001 -0.00001 1.49315 A57 2.22208 0.00001 0.00000 -0.00012 -0.00012 2.22196 A58 1.43621 -0.00001 0.00000 -0.00007 -0.00007 1.43615 A59 1.51991 -0.00001 0.00000 -0.00012 -0.00012 1.51978 A60 2.07479 0.00001 0.00000 0.00010 0.00010 2.07489 A61 2.07674 0.00000 0.00000 0.00011 0.00011 2.07685 A62 1.98660 0.00000 0.00000 -0.00005 -0.00005 1.98656 D1 -0.31485 -0.00001 0.00000 0.00004 0.00004 -0.31481 D2 -2.87035 0.00000 0.00000 -0.00020 -0.00020 -2.87055 D3 1.59264 0.00000 0.00000 0.00007 0.00007 1.59271 D4 1.61394 0.00000 0.00000 -0.00009 -0.00009 1.61384 D5 1.17083 0.00001 0.00000 0.00019 0.00019 1.17102 D6 -3.10099 -0.00002 0.00000 -0.00048 -0.00048 -3.10147 D7 0.62670 -0.00002 0.00000 -0.00072 -0.00072 0.62597 D8 -1.19350 -0.00002 0.00000 -0.00045 -0.00045 -1.19395 D9 -1.17220 -0.00002 0.00000 -0.00061 -0.00061 -1.17282 D10 -1.61531 -0.00001 0.00000 -0.00033 -0.00033 -1.61564 D11 -2.33783 -0.00002 0.00000 -0.00022 -0.00022 -2.33805 D12 1.38986 -0.00001 0.00000 -0.00046 -0.00046 1.38939 D13 -0.43034 -0.00001 0.00000 -0.00019 -0.00019 -0.43053 D14 -0.40904 -0.00002 0.00000 -0.00035 -0.00035 -0.40940 D15 -0.85215 0.00000 0.00000 -0.00007 -0.00007 -0.85222 D16 2.87126 0.00000 0.00000 0.00004 0.00004 2.87130 D17 0.31611 -0.00001 0.00000 -0.00024 -0.00024 0.31587 D18 -2.02352 0.00000 0.00000 -0.00017 -0.00017 -2.02369 D19 -1.17063 -0.00001 0.00000 -0.00014 -0.00014 -1.17077 D20 -1.61144 0.00000 0.00000 -0.00005 -0.00005 -1.61149 D21 -0.62574 0.00001 0.00000 0.00054 0.00054 -0.62519 D22 3.10230 0.00000 0.00000 0.00026 0.00026 3.10256 D23 0.76267 0.00001 0.00000 0.00033 0.00033 0.76300 D24 1.61556 0.00001 0.00000 0.00036 0.00036 1.61593 D25 1.17475 0.00001 0.00000 0.00045 0.00045 1.17520 D26 2.46244 0.00001 0.00000 0.00006 0.00006 2.46250 D27 1.43418 0.00000 0.00000 0.00010 0.00010 1.43428 D28 -2.14461 0.00000 0.00000 -0.00006 -0.00006 -2.14467 D29 -0.05012 0.00001 0.00000 0.00007 0.00007 -0.05004 D30 1.98332 -0.00001 0.00000 -0.00013 -0.00013 1.98319 D31 -1.67724 0.00001 0.00000 0.00023 0.00023 -1.67701 D32 -2.70549 0.00000 0.00000 0.00027 0.00027 -2.70523 D33 -0.00110 0.00000 0.00000 0.00010 0.00010 -0.00100 D34 2.09339 0.00000 0.00000 0.00024 0.00024 2.09363 D35 -2.15636 -0.00001 0.00000 0.00004 0.00004 -2.15632 D36 0.95747 0.00000 0.00000 0.00030 0.00030 0.95777 D37 -2.14460 0.00000 0.00000 -0.00006 -0.00006 -2.14466 D38 -0.00109 0.00000 0.00000 0.00010 0.00010 -0.00099 D39 -0.05011 0.00001 0.00000 0.00008 0.00008 -0.05003 D40 2.09339 0.00000 0.00000 0.00024 0.00024 2.09364 D41 1.98330 -0.00001 0.00000 -0.00012 -0.00012 1.98318 D42 -2.15638 -0.00001 0.00000 0.00005 0.00005 -2.15633 D43 2.46243 0.00001 0.00000 0.00007 0.00007 2.46250 D44 -1.67725 0.00001 0.00000 0.00023 0.00023 -1.67701 D45 1.43418 0.00000 0.00000 0.00011 0.00011 1.43428 D46 -2.70550 0.00000 0.00000 0.00027 0.00027 -2.70523 D47 -0.43034 -0.00001 0.00000 -0.00019 -0.00019 -0.43053 D48 -0.40905 -0.00002 0.00000 -0.00035 -0.00035 -0.40940 D49 -0.85215 0.00000 0.00000 -0.00007 -0.00007 -0.85222 D50 -2.33781 -0.00002 0.00000 -0.00023 -0.00023 -2.33804 D51 1.38987 -0.00001 0.00000 -0.00047 -0.00047 1.38940 D52 1.59263 0.00000 0.00000 0.00007 0.00007 1.59270 D53 1.61392 0.00000 0.00000 -0.00009 -0.00009 1.61383 D54 1.17082 0.00001 0.00000 0.00019 0.00019 1.17100 D55 -0.31485 -0.00001 0.00000 0.00003 0.00003 -0.31481 D56 -2.87035 0.00000 0.00000 -0.00020 -0.00020 -2.87055 D57 -1.19351 -0.00002 0.00000 -0.00045 -0.00045 -1.19396 D58 -1.17222 -0.00002 0.00000 -0.00061 -0.00061 -1.17283 D59 -1.61532 -0.00001 0.00000 -0.00033 -0.00033 -1.61565 D60 -3.10098 -0.00002 0.00000 -0.00049 -0.00049 -3.10147 D61 0.62670 -0.00002 0.00000 -0.00072 -0.00072 0.62597 D62 -2.02351 0.00000 0.00000 -0.00017 -0.00017 -2.02368 D63 -1.17061 -0.00001 0.00000 -0.00014 -0.00014 -1.17075 D64 -1.61142 0.00000 0.00000 -0.00005 -0.00005 -1.61147 D65 2.87124 0.00000 0.00000 0.00005 0.00005 2.87129 D66 0.31609 -0.00001 0.00000 -0.00023 -0.00023 0.31586 D67 0.76268 0.00001 0.00000 0.00033 0.00033 0.76301 D68 1.61558 0.00001 0.00000 0.00036 0.00036 1.61594 D69 1.17477 0.00001 0.00000 0.00045 0.00045 1.17522 D70 -0.62575 0.00001 0.00000 0.00055 0.00055 -0.62520 D71 3.10228 0.00000 0.00000 0.00027 0.00027 3.10255 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000617 0.001800 YES RMS Displacement 0.000136 0.001200 YES Predicted change in Energy=-1.481840D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3892 -DE/DX = 0.0001 ! ! R3 R(1,6) 1.3894 -DE/DX = -0.0001 ! ! R4 R(1,14) 2.6768 -DE/DX = 0.0 ! ! R5 R(3,4) 1.076 -DE/DX = 0.0 ! ! R6 R(3,5) 1.0743 -DE/DX = 0.0 ! ! R7 R(3,11) 2.0199 -DE/DX = 0.0 ! ! R8 R(3,12) 2.4562 -DE/DX = 0.0 ! ! R9 R(3,13) 2.3916 -DE/DX = 0.0 ! ! R10 R(4,11) 2.4562 -DE/DX = 0.0 ! ! R11 R(5,11) 2.3916 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R13 R(6,8) 1.076 -DE/DX = 0.0 ! ! R14 R(6,9) 2.6768 -DE/DX = 0.0 ! ! R15 R(6,14) 2.0206 -DE/DX = 0.0 ! ! R16 R(6,15) 2.3928 -DE/DX = 0.0 ! ! R17 R(6,16) 2.4573 -DE/DX = 0.0 ! ! R18 R(7,14) 2.3928 -DE/DX = 0.0 ! ! R19 R(8,14) 2.4573 -DE/DX = 0.0 ! ! R20 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R21 R(9,11) 1.3892 -DE/DX = 0.0001 ! ! R22 R(9,14) 1.3894 -DE/DX = -0.0001 ! ! R23 R(11,12) 1.076 -DE/DX = 0.0 ! ! R24 R(11,13) 1.0743 -DE/DX = 0.0 ! ! R25 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R26 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1804 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1653 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.3678 -DE/DX = 0.0 ! ! A4 A(3,1,6) 120.522 -DE/DX = 0.0 ! ! A5 A(3,1,14) 96.2281 -DE/DX = 0.0 ! ! A6 A(1,3,4) 118.9941 -DE/DX = 0.0 ! ! A7 A(1,3,5) 118.8944 -DE/DX = 0.0 ! ! A8 A(1,3,11) 101.8955 -DE/DX = 0.0 ! ! A9 A(1,3,12) 127.3843 -DE/DX = 0.0 ! ! A10 A(1,3,13) 90.5957 -DE/DX = 0.0 ! ! A11 A(4,3,5) 113.8138 -DE/DX = 0.0 ! ! A12 A(4,3,12) 87.0894 -DE/DX = 0.0 ! ! A13 A(4,3,13) 85.4464 -DE/DX = 0.0 ! ! A14 A(5,3,12) 82.1797 -DE/DX = 0.0 ! ! A15 A(5,3,13) 122.6466 -DE/DX = 0.0 ! ! A16 A(12,3,13) 43.6045 -DE/DX = 0.0 ! ! A17 A(1,6,7) 118.8767 -DE/DX = 0.0 ! ! A18 A(1,6,8) 118.9889 -DE/DX = 0.0 ! ! A19 A(1,6,9) 83.7835 -DE/DX = 0.0 ! ! A20 A(1,6,15) 90.4851 -DE/DX = 0.0 ! ! A21 A(1,6,16) 127.3168 -DE/DX = 0.0 ! ! A22 A(7,6,8) 113.8239 -DE/DX = 0.0 ! ! A23 A(7,6,9) 83.9384 -DE/DX = 0.0 ! ! A24 A(7,6,15) 122.6845 -DE/DX = 0.0 ! ! A25 A(7,6,16) 82.2874 -DE/DX = 0.0 ! ! A26 A(8,6,9) 131.0781 -DE/DX = 0.0 ! ! A27 A(8,6,15) 85.5525 -DE/DX = 0.0 ! ! A28 A(8,6,16) 87.085 -DE/DX = 0.0 ! ! A29 A(9,6,15) 49.232 -DE/DX = 0.0 ! ! A30 A(9,6,16) 48.7922 -DE/DX = 0.0 ! ! A31 A(15,6,16) 43.5831 -DE/DX = 0.0 ! ! A32 A(6,9,10) 109.3671 -DE/DX = 0.0 ! ! A33 A(6,9,11) 96.2285 -DE/DX = 0.0 ! ! A34 A(10,9,11) 118.1804 -DE/DX = 0.0 ! ! A35 A(10,9,14) 118.165 -DE/DX = 0.0 ! ! A36 A(11,9,14) 120.5223 -DE/DX = 0.0 ! ! A37 A(3,11,9) 101.895 -DE/DX = 0.0 ! ! A38 A(4,11,5) 43.6045 -DE/DX = 0.0 ! ! A39 A(4,11,9) 127.3836 -DE/DX = 0.0 ! ! A40 A(4,11,12) 87.0889 -DE/DX = 0.0 ! ! A41 A(4,11,13) 82.1807 -DE/DX = 0.0 ! ! A42 A(5,11,9) 90.5951 -DE/DX = 0.0 ! ! A43 A(5,11,12) 85.4456 -DE/DX = 0.0 ! ! A44 A(5,11,13) 122.6476 -DE/DX = 0.0 ! ! A45 A(9,11,12) 118.994 -DE/DX = 0.0 ! ! A46 A(9,11,13) 118.8944 -DE/DX = 0.0 ! ! A47 A(12,11,13) 113.814 -DE/DX = 0.0 ! ! A48 A(1,14,7) 49.232 -DE/DX = 0.0 ! ! A49 A(1,14,8) 48.7921 -DE/DX = 0.0 ! ! A50 A(1,14,9) 83.7832 -DE/DX = 0.0 ! ! A51 A(1,14,15) 83.94 -DE/DX = 0.0 ! ! A52 A(1,14,16) 131.077 -DE/DX = 0.0 ! ! A53 A(7,14,8) 43.5831 -DE/DX = 0.0 ! ! A54 A(7,14,9) 90.4842 -DE/DX = 0.0 ! ! A55 A(7,14,15) 122.6863 -DE/DX = 0.0 ! ! A56 A(7,14,16) 85.5514 -DE/DX = 0.0 ! ! A57 A(8,14,9) 127.3161 -DE/DX = 0.0 ! ! A58 A(8,14,15) 82.289 -DE/DX = 0.0 ! ! A59 A(8,14,16) 87.0843 -DE/DX = 0.0 ! ! A60 A(9,14,15) 118.877 -DE/DX = 0.0 ! ! A61 A(9,14,16) 118.9886 -DE/DX = 0.0 ! ! A62 A(15,14,16) 113.824 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -18.0397 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -164.459 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) 91.2517 -DE/DX = 0.0 ! ! D4 D(2,1,3,12) 92.4717 -DE/DX = 0.0 ! ! D5 D(2,1,3,13) 67.0837 -DE/DX = 0.0 ! ! D6 D(6,1,3,4) -177.6737 -DE/DX = 0.0 ! ! D7 D(6,1,3,5) 35.907 -DE/DX = 0.0 ! ! D8 D(6,1,3,11) -68.3824 -DE/DX = 0.0 ! ! D9 D(6,1,3,12) -67.1623 -DE/DX = 0.0 ! ! D10 D(6,1,3,13) -92.5503 -DE/DX = 0.0 ! ! D11 D(14,1,3,4) -133.9478 -DE/DX = 0.0 ! ! D12 D(14,1,3,5) 79.6329 -DE/DX = 0.0 ! ! D13 D(14,1,3,11) -24.6565 -DE/DX = 0.0 ! ! D14 D(14,1,3,12) -23.4364 -DE/DX = 0.0 ! ! D15 D(14,1,3,13) -48.8244 -DE/DX = 0.0 ! ! D16 D(2,1,6,7) 164.5108 -DE/DX = 0.0 ! ! D17 D(2,1,6,8) 18.1115 -DE/DX = 0.0 ! ! D18 D(2,1,6,9) -115.9392 -DE/DX = 0.0 ! ! D19 D(2,1,6,15) -67.072 -DE/DX = 0.0 ! ! D20 D(2,1,6,16) -92.3288 -DE/DX = 0.0 ! ! D21 D(3,1,6,7) -35.8522 -DE/DX = 0.0 ! ! D22 D(3,1,6,8) 177.7485 -DE/DX = 0.0 ! ! D23 D(3,1,6,9) 43.6978 -DE/DX = 0.0 ! ! D24 D(3,1,6,15) 92.565 -DE/DX = 0.0 ! ! D25 D(3,1,6,16) 67.3082 -DE/DX = 0.0 ! ! D26 D(2,1,14,7) 141.0875 -DE/DX = 0.0 ! ! D27 D(2,1,14,8) 82.1727 -DE/DX = 0.0 ! ! D28 D(2,1,14,9) -122.8769 -DE/DX = 0.0 ! ! D29 D(2,1,14,15) -2.8715 -DE/DX = 0.0 ! ! D30 D(2,1,14,16) 113.6357 -DE/DX = 0.0 ! ! D31 D(3,1,14,7) -96.0986 -DE/DX = 0.0 ! ! D32 D(3,1,14,8) -155.0134 -DE/DX = 0.0 ! ! D33 D(3,1,14,9) -0.063 -DE/DX = 0.0 ! ! D34 D(3,1,14,15) 119.9424 -DE/DX = 0.0 ! ! D35 D(3,1,14,16) -123.5504 -DE/DX = 0.0 ! ! D36 D(1,3,11,9) 54.8592 -DE/DX = 0.0 ! ! D37 D(1,6,9,10) -122.8765 -DE/DX = 0.0 ! ! D38 D(1,6,9,11) -0.0627 -DE/DX = 0.0 ! ! D39 D(7,6,9,10) -2.8711 -DE/DX = 0.0 ! ! D40 D(7,6,9,11) 119.9426 -DE/DX = 0.0 ! ! D41 D(8,6,9,10) 113.6349 -DE/DX = 0.0 ! ! D42 D(8,6,9,11) -123.5513 -DE/DX = 0.0 ! ! D43 D(15,6,9,10) 141.0871 -DE/DX = 0.0 ! ! D44 D(15,6,9,11) -96.0991 -DE/DX = 0.0 ! ! D45 D(16,6,9,10) 82.1724 -DE/DX = 0.0 ! ! D46 D(16,6,9,11) -155.0138 -DE/DX = 0.0 ! ! D47 D(6,9,11,3) -24.6565 -DE/DX = 0.0 ! ! D48 D(6,9,11,4) -23.4367 -DE/DX = 0.0 ! ! D49 D(6,9,11,5) -48.8246 -DE/DX = 0.0 ! ! D50 D(6,9,11,12) -133.9468 -DE/DX = 0.0 ! ! D51 D(6,9,11,13) 79.6335 -DE/DX = 0.0 ! ! D52 D(10,9,11,3) 91.2509 -DE/DX = 0.0 ! ! D53 D(10,9,11,4) 92.4707 -DE/DX = 0.0 ! ! D54 D(10,9,11,5) 67.0828 -DE/DX = 0.0 ! ! D55 D(10,9,11,12) -18.0393 -DE/DX = 0.0 ! ! D56 D(10,9,11,13) -164.459 -DE/DX = 0.0 ! ! D57 D(14,9,11,3) -68.383 -DE/DX = 0.0 ! ! D58 D(14,9,11,4) -67.1631 -DE/DX = 0.0 ! ! D59 D(14,9,11,5) -92.5511 -DE/DX = 0.0 ! ! D60 D(14,9,11,12) -177.6732 -DE/DX = 0.0 ! ! D61 D(14,9,11,13) 35.9071 -DE/DX = 0.0 ! ! D62 D(10,9,14,1) -115.9384 -DE/DX = 0.0 ! ! D63 D(10,9,14,7) -67.0711 -DE/DX = 0.0 ! ! D64 D(10,9,14,8) -92.3277 -DE/DX = 0.0 ! ! D65 D(10,9,14,15) 164.51 -DE/DX = 0.0 ! ! D66 D(10,9,14,16) 18.1107 -DE/DX = 0.0 ! ! D67 D(11,9,14,1) 43.6985 -DE/DX = 0.0 ! ! D68 D(11,9,14,7) 92.5658 -DE/DX = 0.0 ! ! D69 D(11,9,14,8) 67.3093 -DE/DX = 0.0 ! ! D70 D(11,9,14,15) -35.8531 -DE/DX = 0.0 ! ! D71 D(11,9,14,16) 177.7476 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.407690 0.000827 -0.301613 2 1 0 -1.782041 0.001662 -1.310263 3 6 0 -0.981605 -1.205840 0.239028 4 1 0 -1.296989 -2.124833 -0.223347 5 1 0 -0.846322 -1.279323 1.302196 6 6 0 -0.980923 1.206764 0.240504 7 1 0 -0.844839 1.278347 1.303691 8 1 0 -1.296849 2.126398 -0.220110 9 6 0 1.407684 0.000043 0.301625 10 1 0 1.782021 0.000667 1.310280 11 6 0 0.980938 -1.206386 -0.239026 12 1 0 1.295801 -2.125554 0.223356 13 1 0 0.845628 -1.279791 -1.302196 14 6 0 0.981597 1.206222 -0.240489 15 1 0 0.845579 1.277898 -1.303678 16 1 0 1.298021 2.125673 0.220149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075878 0.000000 3 C 1.389204 2.121099 0.000000 4 H 2.129979 2.436932 1.076013 0.000000 5 H 2.127469 3.056376 1.074256 1.801463 0.000000 6 C 1.389354 2.121070 2.412605 3.378549 2.706647 7 H 2.127407 3.056309 2.706178 3.757382 2.557671 8 H 2.130019 2.436873 3.378461 4.251232 3.757570 9 C 2.879275 3.573867 2.677083 3.479360 2.778212 10 H 3.573857 4.423774 3.200136 4.043521 2.923461 11 C 2.677092 3.200153 2.019929 2.456164 2.391561 12 H 3.479360 4.043531 2.456155 2.630989 2.543362 13 H 2.778235 2.923496 2.391573 2.543387 3.105729 14 C 2.676827 3.198918 3.146767 4.035861 3.449507 15 H 2.777096 2.921165 3.447825 4.163686 4.023989 16 H 3.479666 4.042322 4.036835 4.999757 4.166897 6 7 8 9 10 6 C 0.000000 7 H 1.074248 0.000000 8 H 1.075966 1.801520 0.000000 9 C 2.676818 2.777059 3.479669 0.000000 10 H 3.198898 2.921112 4.042310 1.075878 0.000000 11 C 3.146767 3.447801 4.036846 1.389203 2.121099 12 H 4.035853 4.163652 4.999759 2.129978 2.436930 13 H 3.449517 4.023977 4.166923 2.127468 3.056376 14 C 2.020604 2.392814 2.457328 1.389354 2.121067 15 H 2.392836 3.107391 2.546384 2.127409 3.056308 16 H 2.457315 2.546345 2.631954 2.130016 2.436861 11 12 13 14 15 11 C 0.000000 12 H 1.076013 0.000000 13 H 1.074256 1.801465 0.000000 14 C 2.412608 3.378550 2.706652 0.000000 15 H 2.706191 3.757394 2.557689 1.074248 0.000000 16 H 3.378462 4.251229 3.757576 1.075966 1.801520 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 -1.412683 -0.000206 0.277293 2 1 0 -1.804377 -0.000937 1.279335 3 6 0 -0.977009 1.206344 -0.255917 4 1 0 -1.300071 2.125423 0.200952 5 1 0 -0.823387 1.279787 -1.316592 6 6 0 -0.976957 -1.206260 -0.257385 7 1 0 -0.822573 -1.277883 -1.318067 8 1 0 -1.301031 -2.125808 0.197709 9 6 0 1.412677 -0.000189 -0.277293 10 1 0 1.804356 -0.000918 -1.279342 11 6 0 0.976997 1.206357 0.255919 12 1 0 1.300038 2.125438 -0.200961 13 1 0 0.823388 1.279802 1.316596 14 6 0 0.976975 -1.206250 0.257388 15 1 0 0.822618 -1.277886 1.318072 16 1 0 1.301047 -2.125789 -0.197726 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5902071 4.0338165 2.4713298 ********************************************************************** 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 -- -11.17063 -11.17001 -11.16993 -11.16972 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10052 -1.03224 -0.95527 -0.87206 Alpha occ. eigenvalues -- -0.76463 -0.74760 -0.65467 -0.63082 -0.60686 Alpha occ. eigenvalues -- -0.57227 -0.52887 -0.50790 -0.50757 -0.50300 Alpha occ. eigenvalues -- -0.47892 -0.33717 -0.28105 Alpha virt. eigenvalues -- 0.14409 0.20681 0.27997 0.28792 0.30965 Alpha virt. eigenvalues -- 0.32791 0.33102 0.34116 0.37750 0.38028 Alpha virt. eigenvalues -- 0.38459 0.38815 0.41875 0.53022 0.53984 Alpha virt. eigenvalues -- 0.57301 0.57361 0.87995 0.88835 0.89381 Alpha virt. eigenvalues -- 0.93602 0.97946 0.98260 1.06956 1.07132 Alpha virt. eigenvalues -- 1.07491 1.09168 1.12125 1.14697 1.20032 Alpha virt. eigenvalues -- 1.26119 1.28951 1.29574 1.31538 1.33170 Alpha virt. eigenvalues -- 1.34293 1.38370 1.40627 1.41960 1.43374 Alpha virt. eigenvalues -- 1.45957 1.48804 1.61277 1.62723 1.67696 Alpha virt. eigenvalues -- 1.77731 1.95853 2.00049 2.28282 2.30775 Alpha virt. eigenvalues -- 2.75365 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303578 0.407708 0.438398 -0.044507 -0.049674 0.438462 2 H 0.407708 0.468852 -0.042420 -0.002385 0.002275 -0.042430 3 C 0.438398 -0.042420 5.373380 0.387629 0.397063 -0.112768 4 H -0.044507 -0.002385 0.387629 0.471851 -0.024083 0.003387 5 H -0.049674 0.002275 0.397063 -0.024083 0.474368 0.000554 6 C 0.438462 -0.042430 -0.112768 0.003387 0.000554 5.372985 7 H -0.049713 0.002277 0.000560 -0.000042 0.001851 0.397043 8 H -0.044501 -0.002383 0.003386 -0.000062 -0.000042 0.387628 9 C -0.052658 0.000009 -0.055792 0.001088 -0.006375 -0.055790 10 H 0.000009 0.000004 0.000224 -0.000016 0.000396 0.000214 11 C -0.055791 0.000224 0.093299 -0.010591 -0.021042 -0.018470 12 H 0.001088 -0.000016 -0.010591 -0.000293 -0.000569 0.000187 13 H -0.006374 0.000396 -0.021041 -0.000569 0.000961 0.000460 14 C -0.055788 0.000214 -0.018470 0.000187 0.000460 0.093430 15 H -0.006381 0.000399 0.000461 -0.000011 -0.000005 -0.020972 16 H 0.001083 -0.000016 0.000187 0.000000 -0.000011 -0.010551 7 8 9 10 11 12 1 C -0.049713 -0.044501 -0.052658 0.000009 -0.055791 0.001088 2 H 0.002277 -0.002383 0.000009 0.000004 0.000224 -0.000016 3 C 0.000560 0.003386 -0.055792 0.000224 0.093299 -0.010591 4 H -0.000042 -0.000062 0.001088 -0.000016 -0.010591 -0.000293 5 H 0.001851 -0.000042 -0.006375 0.000396 -0.021042 -0.000569 6 C 0.397043 0.387628 -0.055790 0.000214 -0.018470 0.000187 7 H 0.474408 -0.024074 -0.006382 0.000399 0.000461 -0.000011 8 H -0.024074 0.471777 0.001083 -0.000016 0.000187 0.000000 9 C -0.006382 0.001083 5.303582 0.407708 0.438397 -0.044507 10 H 0.000399 -0.000016 0.407708 0.468853 -0.042420 -0.002385 11 C 0.000461 0.000187 0.438397 -0.042420 5.373379 0.387629 12 H -0.000011 0.000000 -0.044507 -0.002385 0.387629 0.471852 13 H -0.000005 -0.000011 -0.049674 0.002275 0.397063 -0.024083 14 C -0.020974 -0.010550 0.438462 -0.042430 -0.112767 0.003387 15 H 0.000956 -0.000559 -0.049712 0.002277 0.000560 -0.000042 16 H -0.000559 -0.000291 -0.044502 -0.002383 0.003386 -0.000062 13 14 15 16 1 C -0.006374 -0.055788 -0.006381 0.001083 2 H 0.000396 0.000214 0.000399 -0.000016 3 C -0.021041 -0.018470 0.000461 0.000187 4 H -0.000569 0.000187 -0.000011 0.000000 5 H 0.000961 0.000460 -0.000005 -0.000011 6 C 0.000460 0.093430 -0.020972 -0.010551 7 H -0.000005 -0.020974 0.000956 -0.000559 8 H -0.000011 -0.010550 -0.000559 -0.000291 9 C -0.049674 0.438462 -0.049712 -0.044502 10 H 0.002275 -0.042430 0.002277 -0.002383 11 C 0.397063 -0.112767 0.000560 0.003386 12 H -0.024083 0.003387 -0.000042 -0.000062 13 H 0.474366 0.000554 0.001851 -0.000042 14 C 0.000554 5.372986 0.397043 0.387627 15 H 0.001851 0.397043 0.474407 -0.024074 16 H -0.000042 0.387627 -0.024074 0.471779 Mulliken atomic charges: 1 1 C -0.224939 2 H 0.207293 3 C -0.433506 4 H 0.218416 5 H 0.223874 6 C -0.433369 7 H 0.223804 8 H 0.218429 9 C -0.224938 10 H 0.207292 11 C -0.433507 12 H 0.218416 13 H 0.223874 14 C -0.433370 15 H 0.223803 16 H 0.218429 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017646 3 C 0.008783 6 C 0.008863 9 C -0.017646 11 C 0.008783 14 C 0.008863 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.9263 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0004 Z= 0.0000 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3785 YY= -35.6413 ZZ= -36.8765 XY= -0.0001 XZ= -2.0254 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4130 YY= 3.3241 ZZ= 2.0889 XY= -0.0001 XZ= -2.0254 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0002 YYY= -0.0022 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0158 XXZ= 0.0002 XZZ= 0.0001 YZZ= 0.0050 YYZ= 0.0000 XYZ= -0.0016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6841 YYYY= -308.3105 ZZZZ= -86.4753 XXXY= -0.0003 XXXZ= -13.2346 YYYX= 0.0000 YYYZ= -0.0001 ZZZX= -2.6484 ZZZY= 0.0000 XXYY= -111.5128 XXZZ= -73.4638 YYZZ= -68.8163 XXYZ= 0.0000 YYXZ= -4.0301 ZZXY= -0.0001 N-N= 2.317545931127D+02 E-N=-1.001849599679D+03 KE= 2.312266075541D+02 1|1|UNPC-CHWS-278|FTS|RHF|3-21G|C6H10|BW08|18-Mar-2011|0||# opt=(ts,mo dredundant) hf/3-21g geom=connectivity||ModRedundant2nd||0,1|C,-1.4076 89534,0.0008269578,-0.3016133458|H,-1.7820406769,0.0016615933,-1.31026 28714|C,-0.9816051483,-1.2058403285,0.2390283097|H,-1.2969887748,-2.12 48328128,-0.2233470506|H,-0.8463215756,-1.2793232259,1.3021960288|C,-0 .9809231049,1.2067638162,0.2405038224|H,-0.8448385336,1.2783468708,1.3 03690612|H,-1.2968494735,2.1263982666,-0.2201101961|C,1.4076838899,0.0 000428129,0.3016245509|H,1.7820206164,0.0006672792,1.3102799586|C,0.98 09380316,-1.2063859761,-0.2390260971|H,1.2958010903,-2.1255536968,0.22 33555444|H,0.8456283853,-1.2797909818,-1.3021957504|C,0.9815970095,1.2 062216628,-0.2404890403|H,0.8455788495,1.2778975084,-1.3036778525|H,1. 2980209693,2.1256733839,0.2201489476||Version=IA32W-G09RevB.01|State=1 -A|HF=-231.6193219|RMSD=2.717e-009|RMSF=5.666e-005|Dipole=0.0000024,0. 0001582,0.0000008|Quadrupole=-4.0747338,2.4714216,1.6033122,0.001813,1 .4087308,-0.0003875|PG=C01 [X(C6H10)]||@ The juvenile sea squirt wanders through the sea searching for a suitable rock or hunk of coral to cling to and make its home for life. For this task it has a rudimentary nervous system. When it finds its spot and takes root, it doesn't need its brain any more so it eats it. It's rather like getting tenure. -- source unknown Job cpu time: 0 days 0 hours 0 minutes 42.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 18 16:30:44 2011.