Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/tmp/webmo-5066/201050/Gau-10359.inp" -scrdir="/tmp/webmo-5066/201050/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 10360. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 D.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, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 15-Oct-2013 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 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; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------- C9H16 spiro ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 1 B4 2 A3 3 D2 0 H 5 B5 1 A4 2 D3 0 H 5 B6 1 A5 2 D4 0 H 4 B7 5 A6 1 D5 0 H 4 B8 5 A7 1 D6 0 C 3 B9 2 A8 1 D7 0 C 10 B10 3 A9 2 D8 0 C 11 B11 10 A10 3 D9 0 C 3 B12 2 A11 1 D10 0 H 13 B13 3 A12 2 D11 0 H 13 B14 3 A13 2 D12 0 H 12 B15 11 A14 10 D13 0 H 12 B16 11 A15 10 D14 0 H 11 B17 10 A16 3 D15 0 H 11 B18 10 A17 3 D16 0 H 10 B19 3 A18 2 D17 0 H 10 B20 3 A19 2 D18 0 H 2 B21 1 A20 5 D19 0 H 2 B22 1 A21 5 D20 0 H 1 B23 2 A22 3 D21 0 H 1 B24 2 A23 3 D22 0 Variables: B1 1.53428 B2 1.54161 B3 1.54599 B4 1.53264 B5 1.1161 B6 1.11648 B7 1.11522 B8 1.11493 B9 1.54008 B10 1.53852 B11 1.53947 B12 1.53965 B13 1.11601 B14 1.11531 B15 1.11639 B16 1.11603 B17 1.11624 B18 1.11621 B19 1.11547 B20 1.11628 B21 1.11555 B22 1.11491 B23 1.11649 B24 1.11611 A1 105.52171 A2 105.57062 A3 102.53613 A4 112.83767 A5 109.85642 A6 108.17527 A7 112.02158 A8 113.13769 A9 105.19828 A10 105.8927 A11 113.70634 A12 109.58622 A13 113.46565 A14 109.93124 A15 112.58113 A16 110.54865 A17 110.92819 A18 112.84964 A19 109.00739 A20 108.33217 A21 112.0961 A22 109.92343 A23 112.96651 D1 13.25935 D2 -35.04319 D3 165.03352 D4 -73.62288 D5 82.60889 D6 -159.31426 D7 135.92153 D8 160.72916 D9 -20.35006 D10 -110.00293 D11 -48.3082 D12 72.03992 D13 111.0213 D14 -128.89831 D15 99.01975 D16 -141.77337 D17 -75.50748 D18 44.08664 D19 82.33925 D20 -158.95179 D21 81.72595 D22 -156.77814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5343 estimate D2E/DX2 ! ! R2 R(1,5) 1.5326 estimate D2E/DX2 ! ! R3 R(1,24) 1.1165 estimate D2E/DX2 ! ! R4 R(1,25) 1.1161 estimate D2E/DX2 ! ! R5 R(2,3) 1.5416 estimate D2E/DX2 ! ! R6 R(2,22) 1.1155 estimate D2E/DX2 ! ! R7 R(2,23) 1.1149 estimate D2E/DX2 ! ! R8 R(3,4) 1.546 estimate D2E/DX2 ! ! R9 R(3,10) 1.5401 estimate D2E/DX2 ! ! R10 R(3,13) 1.5396 estimate D2E/DX2 ! ! R11 R(4,5) 1.5344 estimate D2E/DX2 ! ! R12 R(4,8) 1.1152 estimate D2E/DX2 ! ! R13 R(4,9) 1.1149 estimate D2E/DX2 ! ! R14 R(5,6) 1.1161 estimate D2E/DX2 ! ! R15 R(5,7) 1.1165 estimate D2E/DX2 ! ! R16 R(10,11) 1.5385 estimate D2E/DX2 ! ! R17 R(10,20) 1.1155 estimate D2E/DX2 ! ! R18 R(10,21) 1.1163 estimate D2E/DX2 ! ! R19 R(11,12) 1.5395 estimate D2E/DX2 ! ! R20 R(11,18) 1.1162 estimate D2E/DX2 ! ! R21 R(11,19) 1.1162 estimate D2E/DX2 ! ! R22 R(12,13) 1.5355 estimate D2E/DX2 ! ! R23 R(12,16) 1.1164 estimate D2E/DX2 ! ! R24 R(12,17) 1.116 estimate D2E/DX2 ! ! R25 R(13,14) 1.116 estimate D2E/DX2 ! ! R26 R(13,15) 1.1153 estimate D2E/DX2 ! ! A1 A(2,1,5) 102.5361 estimate D2E/DX2 ! ! A2 A(2,1,24) 109.9234 estimate D2E/DX2 ! ! A3 A(2,1,25) 112.9665 estimate D2E/DX2 ! ! A4 A(5,1,24) 109.8391 estimate D2E/DX2 ! ! A5 A(5,1,25) 112.8337 estimate D2E/DX2 ! ! A6 A(24,1,25) 108.6189 estimate D2E/DX2 ! ! A7 A(1,2,3) 105.5217 estimate D2E/DX2 ! ! A8 A(1,2,22) 108.3322 estimate D2E/DX2 ! ! A9 A(1,2,23) 112.0961 estimate D2E/DX2 ! ! A10 A(3,2,22) 109.6635 estimate D2E/DX2 ! ! A11 A(3,2,23) 113.4147 estimate D2E/DX2 ! ! A12 A(22,2,23) 107.7088 estimate D2E/DX2 ! ! A13 A(2,3,4) 105.5706 estimate D2E/DX2 ! ! A14 A(2,3,10) 113.1377 estimate D2E/DX2 ! ! A15 A(2,3,13) 113.7063 estimate D2E/DX2 ! ! A16 A(4,3,10) 111.8751 estimate D2E/DX2 ! ! A17 A(4,3,13) 112.0763 estimate D2E/DX2 ! ! A18 A(10,3,13) 100.6898 estimate D2E/DX2 ! ! A19 A(3,4,5) 105.3693 estimate D2E/DX2 ! ! A20 A(3,4,8) 110.1958 estimate D2E/DX2 ! ! A21 A(3,4,9) 113.6715 estimate D2E/DX2 ! ! A22 A(5,4,8) 108.1753 estimate D2E/DX2 ! ! A23 A(5,4,9) 112.0216 estimate D2E/DX2 ! ! A24 A(8,4,9) 107.3129 estimate D2E/DX2 ! ! A25 A(1,5,4) 102.496 estimate D2E/DX2 ! ! A26 A(1,5,6) 112.8377 estimate D2E/DX2 ! ! A27 A(1,5,7) 109.8564 estimate D2E/DX2 ! ! A28 A(4,5,6) 112.9887 estimate D2E/DX2 ! ! A29 A(4,5,7) 109.9332 estimate D2E/DX2 ! ! A30 A(6,5,7) 108.6061 estimate D2E/DX2 ! ! A31 A(3,10,11) 105.1983 estimate D2E/DX2 ! ! A32 A(3,10,20) 112.8496 estimate D2E/DX2 ! ! A33 A(3,10,21) 109.0074 estimate D2E/DX2 ! ! A34 A(11,10,20) 113.1063 estimate D2E/DX2 ! ! A35 A(11,10,21) 108.8905 estimate D2E/DX2 ! ! A36 A(20,10,21) 107.6869 estimate D2E/DX2 ! ! A37 A(10,11,12) 105.8927 estimate D2E/DX2 ! ! A38 A(10,11,18) 110.5486 estimate D2E/DX2 ! ! A39 A(10,11,19) 110.9282 estimate D2E/DX2 ! ! A40 A(12,11,18) 110.2165 estimate D2E/DX2 ! ! A41 A(12,11,19) 111.7486 estimate D2E/DX2 ! ! A42 A(18,11,19) 107.5415 estimate D2E/DX2 ! ! A43 A(11,12,13) 105.2529 estimate D2E/DX2 ! ! A44 A(11,12,16) 109.9312 estimate D2E/DX2 ! ! A45 A(11,12,17) 112.5811 estimate D2E/DX2 ! ! A46 A(13,12,16) 109.4171 estimate D2E/DX2 ! ! A47 A(13,12,17) 111.9281 estimate D2E/DX2 ! ! A48 A(16,12,17) 107.7083 estimate D2E/DX2 ! ! A49 A(3,13,12) 103.8788 estimate D2E/DX2 ! ! A50 A(3,13,14) 109.5862 estimate D2E/DX2 ! ! A51 A(3,13,15) 113.4656 estimate D2E/DX2 ! ! A52 A(12,13,14) 108.8481 estimate D2E/DX2 ! ! A53 A(12,13,15) 113.3086 estimate D2E/DX2 ! ! A54 A(14,13,15) 107.6478 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -35.0432 estimate D2E/DX2 ! ! D2 D(5,1,2,22) 82.3392 estimate D2E/DX2 ! ! D3 D(5,1,2,23) -158.9518 estimate D2E/DX2 ! ! D4 D(24,1,2,3) 81.7259 estimate D2E/DX2 ! ! D5 D(24,1,2,22) -160.8916 estimate D2E/DX2 ! ! D6 D(24,1,2,23) -42.1827 estimate D2E/DX2 ! ! D7 D(25,1,2,3) -156.7781 estimate D2E/DX2 ! ! D8 D(25,1,2,22) -39.3957 estimate D2E/DX2 ! ! D9 D(25,1,2,23) 79.3133 estimate D2E/DX2 ! ! D10 D(2,1,5,4) 43.2046 estimate D2E/DX2 ! ! D11 D(2,1,5,6) 165.0335 estimate D2E/DX2 ! ! D12 D(2,1,5,7) -73.6229 estimate D2E/DX2 ! ! D13 D(24,1,5,4) -73.6249 estimate D2E/DX2 ! ! D14 D(24,1,5,6) 48.204 estimate D2E/DX2 ! ! D15 D(24,1,5,7) 169.5476 estimate D2E/DX2 ! ! D16 D(25,1,5,4) 165.0301 estimate D2E/DX2 ! ! D17 D(25,1,5,6) -73.141 estimate D2E/DX2 ! ! D18 D(25,1,5,7) 48.2026 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 13.2594 estimate D2E/DX2 ! ! D20 D(1,2,3,10) 135.9215 estimate D2E/DX2 ! ! D21 D(1,2,3,13) -110.0029 estimate D2E/DX2 ! ! D22 D(22,2,3,4) -103.2208 estimate D2E/DX2 ! ! D23 D(22,2,3,10) 19.4413 estimate D2E/DX2 ! ! D24 D(22,2,3,13) 133.5169 estimate D2E/DX2 ! ! D25 D(23,2,3,4) 136.332 estimate D2E/DX2 ! ! D26 D(23,2,3,10) -101.0058 estimate D2E/DX2 ! ! D27 D(23,2,3,13) 13.0698 estimate D2E/DX2 ! ! D28 D(2,3,4,5) 13.6194 estimate D2E/DX2 ! ! D29 D(2,3,4,8) -102.8548 estimate D2E/DX2 ! ! D30 D(2,3,4,9) 136.6498 estimate D2E/DX2 ! ! D31 D(10,3,4,5) -109.8463 estimate D2E/DX2 ! ! D32 D(10,3,4,8) 133.6794 estimate D2E/DX2 ! ! D33 D(10,3,4,9) 13.184 estimate D2E/DX2 ! ! D34 D(13,3,4,5) 137.9108 estimate D2E/DX2 ! ! D35 D(13,3,4,8) 21.4366 estimate D2E/DX2 ! ! D36 D(13,3,4,9) -99.0589 estimate D2E/DX2 ! ! D37 D(2,3,10,11) 160.7292 estimate D2E/DX2 ! ! D38 D(2,3,10,20) -75.5075 estimate D2E/DX2 ! ! D39 D(2,3,10,21) 44.0866 estimate D2E/DX2 ! ! D40 D(4,3,10,11) -80.1851 estimate D2E/DX2 ! ! D41 D(4,3,10,20) 43.5783 estimate D2E/DX2 ! ! D42 D(4,3,10,21) 163.1724 estimate D2E/DX2 ! ! D43 D(13,3,10,11) 39.0204 estimate D2E/DX2 ! ! D44 D(13,3,10,20) 162.7837 estimate D2E/DX2 ! ! D45 D(13,3,10,21) -77.6221 estimate D2E/DX2 ! ! D46 D(2,3,13,12) -164.4841 estimate D2E/DX2 ! ! D47 D(2,3,13,14) -48.3082 estimate D2E/DX2 ! ! D48 D(2,3,13,15) 72.0399 estimate D2E/DX2 ! ! D49 D(4,3,13,12) 75.8826 estimate D2E/DX2 ! ! D50 D(4,3,13,14) -167.9415 estimate D2E/DX2 ! ! D51 D(4,3,13,15) -47.5933 estimate D2E/DX2 ! ! D52 D(10,3,13,12) -43.1772 estimate D2E/DX2 ! ! D53 D(10,3,13,14) 72.9987 estimate D2E/DX2 ! ! D54 D(10,3,13,15) -166.6532 estimate D2E/DX2 ! ! D55 D(3,4,5,1) -35.2358 estimate D2E/DX2 ! ! D56 D(3,4,5,6) -156.9616 estimate D2E/DX2 ! ! D57 D(3,4,5,7) 81.5367 estimate D2E/DX2 ! ! D58 D(8,4,5,1) 82.6089 estimate D2E/DX2 ! ! D59 D(8,4,5,6) -39.117 estimate D2E/DX2 ! ! D60 D(8,4,5,7) -160.6187 estimate D2E/DX2 ! ! D61 D(9,4,5,1) -159.3143 estimate D2E/DX2 ! ! D62 D(9,4,5,6) 78.9599 estimate D2E/DX2 ! ! D63 D(9,4,5,7) -42.5418 estimate D2E/DX2 ! ! D64 D(3,10,11,12) -20.3501 estimate D2E/DX2 ! ! D65 D(3,10,11,18) 99.0198 estimate D2E/DX2 ! ! D66 D(3,10,11,19) -141.7734 estimate D2E/DX2 ! ! D67 D(20,10,11,12) -143.9501 estimate D2E/DX2 ! ! D68 D(20,10,11,18) -24.5803 estimate D2E/DX2 ! ! D69 D(20,10,11,19) 94.6266 estimate D2E/DX2 ! ! D70 D(21,10,11,12) 96.3723 estimate D2E/DX2 ! ! D71 D(21,10,11,18) -144.2579 estimate D2E/DX2 ! ! D72 D(21,10,11,19) -25.051 estimate D2E/DX2 ! ! D73 D(10,11,12,13) -6.7157 estimate D2E/DX2 ! ! D74 D(10,11,12,16) 111.0213 estimate D2E/DX2 ! ! D75 D(10,11,12,17) -128.8983 estimate D2E/DX2 ! ! D76 D(18,11,12,13) -126.3038 estimate D2E/DX2 ! ! D77 D(18,11,12,16) -8.5668 estimate D2E/DX2 ! ! D78 D(18,11,12,17) 111.5136 estimate D2E/DX2 ! ! D79 D(19,11,12,13) 114.1775 estimate D2E/DX2 ! ! D80 D(19,11,12,16) -128.0855 estimate D2E/DX2 ! ! D81 D(19,11,12,17) -8.0051 estimate D2E/DX2 ! ! D82 D(11,12,13,3) 31.2931 estimate D2E/DX2 ! ! D83 D(11,12,13,14) -85.4003 estimate D2E/DX2 ! ! D84 D(11,12,13,15) 154.8716 estimate D2E/DX2 ! ! D85 D(16,12,13,3) -86.791 estimate D2E/DX2 ! ! D86 D(16,12,13,14) 156.5156 estimate D2E/DX2 ! ! D87 D(16,12,13,15) 36.7875 estimate D2E/DX2 ! ! D88 D(17,12,13,3) 153.8969 estimate D2E/DX2 ! ! D89 D(17,12,13,14) 37.2034 estimate D2E/DX2 ! ! D90 D(17,12,13,15) -82.5246 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 150 maximum allowed number of steps= 150. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.534280 3 6 0 1.485384 0.000000 1.946820 4 6 0 2.273140 0.341575 0.661182 5 6 0 1.224884 0.859050 -0.332667 6 1 0 1.547024 0.760516 -1.396715 7 1 0 1.002083 1.933365 -0.125955 8 1 0 2.731803 -0.580919 0.234153 9 1 0 3.095488 1.077033 0.822175 10 6 0 1.796221 0.985171 3.089040 11 6 0 3.134062 0.508067 3.680302 12 6 0 3.284351 -0.962534 3.250528 13 6 0 1.952776 -1.324686 2.577105 14 1 0 1.226204 -1.642202 3.362448 15 1 0 2.042399 -2.158886 1.842262 16 1 0 4.113552 -1.059581 2.509356 17 1 0 3.514930 -1.638259 4.108287 18 1 0 3.979324 1.115902 3.277726 19 1 0 3.140494 0.617045 4.791162 20 1 0 1.821555 2.047530 2.749886 21 1 0 1.003947 0.897447 3.870504 22 1 0 -0.487032 0.940286 1.885148 23 1 0 -0.576292 -0.857335 1.953665 24 1 0 0.151056 -1.038744 -0.380461 25 1 0 -0.944386 0.405191 -0.435499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534280 0.000000 3 C 2.448769 1.541607 0.000000 4 C 2.391861 2.458889 1.545994 0.000000 5 C 1.532637 2.392446 2.449874 1.534391 0.000000 6 H 2.218666 3.400353 3.429491 2.222093 1.116101 7 H 2.181269 2.738330 2.875391 2.183796 1.116478 8 H 2.802685 3.080673 2.196419 1.115223 2.160000 9 H 3.379056 3.353974 2.239925 1.114933 2.209148 10 C 3.706635 2.571818 1.540081 2.556592 3.471370 11 C 4.860566 3.832217 2.445657 3.143882 4.457810 12 C 4.720102 3.828699 2.421241 3.070498 4.516509 13 C 3.494224 2.579847 1.539645 2.559261 3.710162 14 H 3.937825 2.746380 2.183576 3.511166 4.462078 15 H 3.496585 2.987814 2.232036 2.774977 3.808751 16 H 4.933649 4.358302 2.889018 2.960760 4.483597 17 H 5.649482 4.654475 3.387461 4.164651 5.585959 18 H 5.274821 4.485516 3.039126 3.218221 4.548389 19 H 5.761829 4.566259 3.348196 4.229057 5.475559 20 H 3.882308 2.998022 2.224928 2.734391 3.357176 21 H 4.098064 2.696528 2.176639 3.495654 4.209149 22 H 2.162203 1.115547 2.185947 3.078164 2.802848 23 H 2.209965 1.114908 2.232841 3.350695 3.378983 24 H 1.116493 2.183584 2.876743 2.737433 2.181058 25 H 1.116111 2.221728 3.426865 3.399886 2.218625 6 7 8 9 10 6 H 0.000000 7 H 1.813110 0.000000 8 H 2.421339 3.072985 0.000000 9 H 2.724224 2.452468 1.796342 0.000000 10 C 4.498285 3.444694 3.387970 2.614424 0.000000 11 C 5.325272 4.589597 3.636434 2.914464 1.538519 12 C 5.252054 4.999561 3.090219 3.176854 2.456454 13 C 4.505990 4.338807 2.578662 3.186506 2.371081 14 H 5.340938 5.000387 3.630342 4.164307 2.702362 15 H 4.388539 4.658611 2.356114 3.552569 3.391188 16 H 5.015696 5.058046 2.704607 2.906570 3.144371 17 H 6.319163 6.082738 4.091476 4.283372 3.297759 18 H 5.281361 4.595351 3.701195 2.610059 2.195138 19 H 6.391365 5.521190 4.729533 3.995807 2.199956 20 H 4.350410 2.992495 3.750495 2.506160 1.115470 21 H 5.296913 4.128537 4.288835 3.701230 1.116279 22 H 3.865272 2.692249 3.924379 3.739393 2.581591 23 H 4.283802 3.821530 3.738532 4.301630 3.211343 24 H 2.493759 3.102008 2.692138 3.820016 4.340534 25 H 2.693941 2.493968 3.864611 4.284122 4.502186 11 12 13 14 15 11 C 0.000000 12 C 1.539468 0.000000 13 C 2.443658 1.535494 0.000000 14 H 2.892164 2.170355 1.116014 0.000000 15 H 3.418005 2.226413 1.115310 1.801139 0.000000 16 H 2.188158 1.116391 2.178032 3.066593 2.437860 17 H 2.221474 1.116030 2.209790 2.407189 2.752139 18 H 1.116242 2.191716 3.248727 3.897945 4.066506 19 H 1.116211 2.211181 3.175380 3.287845 4.196143 20 H 2.226723 3.383918 3.379188 3.787320 4.308885 21 H 2.173749 3.007348 2.740626 2.599487 3.812259 22 H 4.064691 4.439405 3.400230 3.433196 4.000590 23 H 4.314201 4.074001 2.646371 2.418611 2.926429 24 H 5.270744 4.796605 3.474932 3.940745 3.126082 25 H 5.795183 5.774052 4.523473 4.829874 4.547919 16 17 18 19 20 16 H 0.000000 17 H 1.802719 0.000000 18 H 2.311089 2.913914 0.000000 19 H 2.994087 2.385984 1.800828 0.000000 20 H 3.868493 4.277595 2.408841 2.820052 0.000000 21 H 3.918204 3.576504 3.041706 2.343302 1.801932 22 H 5.055143 5.254231 4.681714 4.659221 2.702468 23 H 4.726979 4.689386 5.138135 4.903028 3.849919 24 H 4.904370 5.641270 5.716682 6.198714 4.702629 25 H 6.033280 6.686343 6.207742 6.636950 4.527072 21 22 23 24 25 21 H 0.000000 22 H 2.483243 0.000000 23 H 3.041494 1.801139 0.000000 24 H 4.748364 3.075174 2.451548 0.000000 25 H 4.751840 2.425057 2.727191 1.813276 0.000000 Stoichiometry C9H16 Framework group C1[X(C9H16)] Deg. of freedom 69 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 2.436254 0.483510 -0.074577 2 6 0 1.204668 1.022947 0.664490 3 6 0 0.011511 0.207557 0.127769 4 6 0 0.633281 -0.985055 -0.634580 5 6 0 2.110479 -1.007012 -0.220141 6 1 0 2.764121 -1.522707 -0.963439 7 1 0 2.221441 -1.517566 0.766543 8 1 0 0.583151 -0.807249 -1.734395 9 1 0 0.127861 -1.958067 -0.432407 10 6 0 -0.950402 -0.258778 1.236418 11 6 0 -2.266946 -0.592940 0.513864 12 6 0 -2.211216 0.154352 -0.830907 13 6 0 -0.947659 1.023737 -0.757866 14 1 0 -1.200038 1.984603 -0.249409 15 1 0 -0.524409 1.272164 -1.759395 16 1 0 -2.110808 -0.576691 -1.668656 17 1 0 -3.126397 0.764295 -1.020478 18 1 0 -2.350813 -1.692513 0.340939 19 1 0 -3.147408 -0.280309 1.124582 20 1 0 -0.546908 -1.113601 1.828655 21 1 0 -1.129968 0.587641 1.941691 22 1 0 1.334841 0.824662 1.754528 23 1 0 1.084674 2.123425 0.531935 24 1 0 2.511285 0.955285 -1.083713 25 1 0 3.389553 0.666717 0.476204 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2137949 1.1784972 1.1473836 Standard basis: 6-31G(d) (6D, 7F) There are 167 symmetry adapted cartesian basis functions of A symmetry. There are 167 symmetry adapted basis functions of A symmetry. 167 basis functions, 316 primitive gaussians, 167 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 488.0875289406 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 167 RedAO= T EigKep= 2.53D-03 NBF= 167 NBsUse= 167 1.00D-06 EigRej= -1.00D+00 NBFU= 167 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -352.593912397 A.U. after 12 cycles NFock= 12 Conv=0.87D-08 -V/T= 2.0107 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18081 -10.17713 -10.17612 -10.17495 -10.17474 Alpha occ. eigenvalues -- -10.17444 -10.17337 -10.17303 -10.17267 -0.85141 Alpha occ. eigenvalues -- -0.79617 -0.70395 -0.69767 -0.69607 -0.61163 Alpha occ. eigenvalues -- -0.56282 -0.54945 -0.51777 -0.47552 -0.46947 Alpha occ. eigenvalues -- -0.45385 -0.42381 -0.41670 -0.39708 -0.38081 Alpha occ. eigenvalues -- -0.36354 -0.33127 -0.33006 -0.32825 -0.32289 Alpha occ. eigenvalues -- -0.31803 -0.30329 -0.30183 -0.30019 -0.29006 Alpha virt. eigenvalues -- 0.07011 0.09268 0.09963 0.10436 0.14261 Alpha virt. eigenvalues -- 0.14391 0.15235 0.15545 0.16506 0.16948 Alpha virt. eigenvalues -- 0.18344 0.18645 0.19239 0.20134 0.20376 Alpha virt. eigenvalues -- 0.21159 0.22071 0.23123 0.23655 0.24856 Alpha virt. eigenvalues -- 0.26156 0.27461 0.30959 0.31362 0.33220 Alpha virt. eigenvalues -- 0.35000 0.51381 0.53282 0.53910 0.54625 Alpha virt. eigenvalues -- 0.56280 0.57568 0.58014 0.59532 0.61609 Alpha virt. eigenvalues -- 0.64868 0.65089 0.65406 0.66783 0.67708 Alpha virt. eigenvalues -- 0.69687 0.70572 0.73158 0.75465 0.75843 Alpha virt. eigenvalues -- 0.81606 0.81835 0.82763 0.83313 0.84458 Alpha virt. eigenvalues -- 0.85122 0.85335 0.86203 0.86765 0.88113 Alpha virt. eigenvalues -- 0.89013 0.90070 0.90677 0.92916 0.93710 Alpha virt. eigenvalues -- 0.94215 0.94526 0.95508 0.96482 0.96827 Alpha virt. eigenvalues -- 0.98313 0.99394 1.11820 1.19335 1.21531 Alpha virt. eigenvalues -- 1.26378 1.32114 1.33718 1.40007 1.47148 Alpha virt. eigenvalues -- 1.53416 1.60118 1.62861 1.65828 1.74160 Alpha virt. eigenvalues -- 1.74893 1.78863 1.80574 1.82141 1.82368 Alpha virt. eigenvalues -- 1.83600 1.86325 1.88782 1.90830 1.96636 Alpha virt. eigenvalues -- 1.97619 1.98738 1.99982 2.01217 2.02607 Alpha virt. eigenvalues -- 2.03269 2.04606 2.06549 2.12755 2.15528 Alpha virt. eigenvalues -- 2.17953 2.20873 2.21710 2.23887 2.25375 Alpha virt. eigenvalues -- 2.29881 2.32674 2.37427 2.40352 2.40669 Alpha virt. eigenvalues -- 2.43206 2.44665 2.54066 2.55758 2.56121 Alpha virt. eigenvalues -- 2.59861 2.66821 2.67825 2.70010 2.71297 Alpha virt. eigenvalues -- 2.79154 2.87377 2.90492 4.13427 4.21062 Alpha virt. eigenvalues -- 4.27654 4.30518 4.31946 4.52711 4.56221 Alpha virt. eigenvalues -- 4.65380 4.80856 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.044106 0.362388 -0.054896 -0.072809 0.377786 -0.030733 2 C 0.362388 5.105350 0.390940 -0.082901 -0.073445 0.005687 3 C -0.054896 0.390940 4.791369 0.388892 -0.054739 0.004767 4 C -0.072809 -0.082901 0.388892 5.115254 0.369605 -0.029932 5 C 0.377786 -0.073445 -0.054739 0.369605 5.035120 0.366587 6 H -0.030733 0.005687 0.004767 -0.029932 0.366587 0.600379 7 H -0.040285 -0.000606 -0.003445 -0.037807 0.372175 -0.034211 8 H -0.001599 0.002515 -0.040394 0.364302 -0.037955 -0.006910 9 H 0.005493 0.005247 -0.034546 0.362529 -0.029892 0.001303 10 C 0.003329 -0.042103 0.393527 -0.049123 0.001719 -0.000109 11 C -0.000206 0.005818 -0.055426 -0.004556 -0.000128 0.000002 12 C -0.000172 0.005472 -0.054180 -0.003868 0.000071 0.000006 13 C 0.002311 -0.043922 0.390988 -0.050182 0.003128 -0.000196 14 H 0.000001 -0.008269 -0.037565 0.005802 -0.000159 0.000004 15 H 0.000270 0.000600 -0.030141 -0.008082 0.000217 -0.000035 16 H 0.000013 -0.000065 -0.003248 0.004008 -0.000001 0.000001 17 H 0.000003 -0.000158 0.004655 0.000022 -0.000002 0.000000 18 H 0.000006 -0.000096 0.000067 0.001331 0.000013 0.000000 19 H 0.000002 -0.000169 0.003548 0.000119 -0.000001 0.000000 20 H 0.000006 -0.000202 -0.031045 -0.007148 0.000687 -0.000049 21 H 0.000102 -0.007277 -0.038186 0.005854 -0.000165 0.000004 22 H -0.038642 0.367535 -0.041056 0.002362 -0.001330 -0.000096 23 H -0.029665 0.360783 -0.031363 0.005356 0.005449 -0.000176 24 H 0.371898 -0.036425 -0.003724 -0.001001 -0.040251 -0.005247 25 H 0.365098 -0.029081 0.004705 0.005760 -0.030774 0.000778 7 8 9 10 11 12 1 C -0.040285 -0.001599 0.005493 0.003329 -0.000206 -0.000172 2 C -0.000606 0.002515 0.005247 -0.042103 0.005818 0.005472 3 C -0.003445 -0.040394 -0.034546 0.393527 -0.055426 -0.054180 4 C -0.037807 0.364302 0.362529 -0.049123 -0.004556 -0.003868 5 C 0.372175 -0.037955 -0.029892 0.001719 -0.000128 0.000071 6 H -0.034211 -0.006910 0.001303 -0.000109 0.000002 0.000006 7 H 0.611548 0.005452 -0.006437 0.000897 0.000026 -0.000010 8 H 0.005452 0.615575 -0.035639 0.005109 0.000269 -0.000970 9 H -0.006437 -0.035639 0.603313 -0.008756 0.001212 0.000369 10 C 0.000897 0.005109 -0.008756 5.110349 0.361202 -0.076915 11 C 0.000026 0.000269 0.001212 0.361202 5.051358 0.373266 12 C -0.000010 -0.000970 0.000369 -0.076915 0.373266 5.041239 13 C 0.000056 -0.008526 0.002653 -0.078209 -0.077966 0.369968 14 H 0.000008 0.000243 -0.000192 -0.002509 -0.000228 -0.039075 15 H 0.000000 0.005920 -0.000035 0.006529 0.005405 -0.030705 16 H 0.000003 0.001638 -0.000689 0.002329 -0.034920 0.373816 17 H 0.000000 -0.000058 0.000037 0.004576 -0.033632 0.369746 18 H -0.000011 -0.000196 0.001730 -0.033997 0.372155 -0.034001 19 H 0.000000 0.000010 -0.000082 -0.030391 0.370784 -0.034474 20 H 0.001103 0.000054 0.002265 0.359738 -0.031323 0.005073 21 H -0.000094 -0.000220 0.000239 0.366624 -0.038192 0.000905 22 H 0.003132 -0.000133 -0.000117 -0.010340 0.000337 -0.000214 23 H -0.000068 -0.000121 -0.000136 0.002392 -0.000177 0.000267 24 H 0.005459 0.003062 -0.000054 0.000047 0.000009 -0.000041 25 H -0.005281 -0.000099 -0.000172 -0.000170 0.000003 0.000002 13 14 15 16 17 18 1 C 0.002311 0.000001 0.000270 0.000013 0.000003 0.000006 2 C -0.043922 -0.008269 0.000600 -0.000065 -0.000158 -0.000096 3 C 0.390988 -0.037565 -0.030141 -0.003248 0.004655 0.000067 4 C -0.050182 0.005802 -0.008082 0.004008 0.000022 0.001331 5 C 0.003128 -0.000159 0.000217 -0.000001 -0.000002 0.000013 6 H -0.000196 0.000004 -0.000035 0.000001 0.000000 0.000000 7 H 0.000056 0.000008 0.000000 0.000003 0.000000 -0.000011 8 H -0.008526 0.000243 0.005920 0.001638 -0.000058 -0.000196 9 H 0.002653 -0.000192 -0.000035 -0.000689 0.000037 0.001730 10 C -0.078209 -0.002509 0.006529 0.002329 0.004576 -0.033997 11 C -0.077966 -0.000228 0.005405 -0.034920 -0.033632 0.372155 12 C 0.369968 -0.039075 -0.030705 0.373816 0.369746 -0.034001 13 C 5.105403 0.366266 0.359311 -0.036390 -0.030107 0.003530 14 H 0.366266 0.620520 -0.035208 0.005289 -0.007394 -0.000103 15 H 0.359311 -0.035208 0.604970 -0.006595 0.001778 -0.000173 16 H -0.036390 0.005289 -0.006595 0.602933 -0.034354 -0.011366 17 H -0.030107 -0.007394 0.001778 -0.034354 0.600340 0.003611 18 H 0.003530 -0.000103 -0.000173 -0.011366 0.003611 0.602982 19 H 0.003671 0.000399 -0.000120 0.004270 -0.008113 -0.034351 20 H 0.006605 -0.000095 -0.000203 -0.000146 -0.000113 -0.007754 21 H -0.001838 0.002850 -0.000129 -0.000139 -0.000017 0.004942 22 H 0.005034 0.000253 -0.000129 0.000001 0.000005 -0.000009 23 H -0.009866 0.004601 0.000946 -0.000003 -0.000011 0.000001 24 H 0.000741 0.000047 0.000448 0.000002 0.000000 0.000000 25 H -0.000089 -0.000003 -0.000009 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000002 0.000006 0.000102 -0.038642 -0.029665 0.371898 2 C -0.000169 -0.000202 -0.007277 0.367535 0.360783 -0.036425 3 C 0.003548 -0.031045 -0.038186 -0.041056 -0.031363 -0.003724 4 C 0.000119 -0.007148 0.005854 0.002362 0.005356 -0.001001 5 C -0.000001 0.000687 -0.000165 -0.001330 0.005449 -0.040251 6 H 0.000000 -0.000049 0.000004 -0.000096 -0.000176 -0.005247 7 H 0.000000 0.001103 -0.000094 0.003132 -0.000068 0.005459 8 H 0.000010 0.000054 -0.000220 -0.000133 -0.000121 0.003062 9 H -0.000082 0.002265 0.000239 -0.000117 -0.000136 -0.000054 10 C -0.030391 0.359738 0.366624 -0.010340 0.002392 0.000047 11 C 0.370784 -0.031323 -0.038192 0.000337 -0.000177 0.000009 12 C -0.034474 0.005073 0.000905 -0.000214 0.000267 -0.000041 13 C 0.003671 0.006605 -0.001838 0.005034 -0.009866 0.000741 14 H 0.000399 -0.000095 0.002850 0.000253 0.004601 0.000047 15 H -0.000120 -0.000203 -0.000129 -0.000129 0.000946 0.000448 16 H 0.004270 -0.000146 -0.000139 0.000001 -0.000003 0.000002 17 H -0.008113 -0.000113 -0.000017 0.000005 -0.000011 0.000000 18 H -0.034351 -0.007754 0.004942 -0.000009 0.000001 0.000000 19 H 0.600635 0.002710 -0.009087 -0.000010 0.000008 0.000000 20 H 0.002710 0.606695 -0.035355 0.002863 -0.000152 0.000006 21 H -0.009087 -0.035355 0.618723 0.002253 0.000997 -0.000007 22 H -0.000010 0.002863 0.002253 0.614900 -0.034808 0.005404 23 H 0.000008 -0.000152 0.000997 -0.034808 0.602249 -0.006457 24 H 0.000000 0.000006 -0.000007 0.005404 -0.006457 0.612016 25 H 0.000000 -0.000005 -0.000001 -0.006878 0.001403 -0.034173 25 1 C 0.365098 2 C -0.029081 3 C 0.004705 4 C 0.005760 5 C -0.030774 6 H 0.000778 7 H -0.005281 8 H -0.000099 9 H -0.000172 10 C -0.000170 11 C 0.000003 12 C 0.000002 13 C -0.000089 14 H -0.000003 15 H -0.000009 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H -0.000005 21 H -0.000001 22 H -0.006878 23 H 0.001403 24 H -0.034173 25 H 0.601680 Mulliken charges: 1 1 C -0.263804 2 C -0.287616 3 C 0.140497 4 C -0.283788 5 C -0.263715 6 H 0.128176 7 H 0.128398 8 H 0.128672 9 H 0.130357 10 C -0.285743 11 C -0.265091 12 C -0.265574 13 C -0.282374 14 H 0.124516 15 H 0.125172 16 H 0.133612 17 H 0.129185 18 H 0.131692 19 H 0.130642 20 H 0.125784 21 H 0.127216 22 H 0.129685 23 H 0.128553 24 H 0.128241 25 H 0.127308 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008256 2 C -0.029378 3 C 0.140497 4 C -0.024760 5 C -0.007141 10 C -0.032744 11 C -0.002757 12 C -0.002777 13 C -0.032687 Electronic spatial extent (au): = 1256.4610 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0364 Y= -0.0062 Z= 0.0035 Tot= 0.0371 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.1857 YY= -58.1955 ZZ= -58.1596 XY= -0.4376 XZ= -0.2449 YZ= 0.0113 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6721 YY= 0.3181 ZZ= 0.3539 XY= -0.4376 XZ= -0.2449 YZ= 0.0113 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.7395 YYY= -0.4009 ZZZ= -1.2321 XYY= -1.3133 XXY= 1.6965 XXZ= 1.3340 XZZ= 2.0105 YZZ= -0.2318 YYZ= 0.4354 XYZ= -1.1054 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1118.8304 YYYY= -330.8606 ZZZZ= -299.5655 XXXY= -8.3257 XXXZ= -1.0874 YYYX= 1.5843 YYYZ= -0.2778 ZZZX= -1.2544 ZZZY= -0.0784 XXYY= -242.7450 XXZZ= -234.3261 YYZZ= -105.8618 XXYZ= 2.7015 YYXZ= -0.6001 ZZXY= -1.4569 N-N= 4.880875289406D+02 E-N=-1.790794515061D+03 KE= 3.488663322075D+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 -0.010500453 -0.001822148 -0.009000524 2 6 -0.016476712 0.001849701 0.000575631 3 6 -0.002862251 -0.003724809 0.010446702 4 6 0.014469810 0.000562976 -0.010992199 5 6 0.000782117 0.006206781 -0.011528744 6 1 -0.003044973 0.003936817 0.011729725 7 1 0.001622771 -0.010115502 -0.004152652 8 1 -0.002168305 0.008599435 0.004921545 9 1 -0.007662396 -0.008945841 -0.000562500 10 6 -0.007839038 0.009803076 0.006535231 11 6 0.012697242 0.014113135 0.011136260 12 6 0.013910702 -0.015863559 -0.000182045 13 6 -0.003388468 -0.011956663 0.002206383 14 1 0.004996713 0.002478704 -0.009045604 15 1 -0.001482653 0.008309171 0.007738178 16 1 -0.007438255 -0.000598353 0.009673966 17 1 -0.000510556 0.007003352 -0.010864375 18 1 -0.008487046 -0.006105790 0.007277252 19 1 0.001991259 0.000507358 -0.012843884 20 1 -0.001501613 -0.010811153 0.003862305 21 1 0.005949344 0.002812582 -0.008978739 22 1 0.003212814 -0.009833327 -0.001641226 23 1 0.006530996 0.009968292 -0.002057720 24 1 -0.002607283 0.010676691 0.001878378 25 1 0.009806234 -0.007050926 0.003868655 ------------------------------------------------------------------- Cartesian Forces: Max 0.016476712 RMS 0.007840486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012721347 RMS 0.003971118 Search for a local minimum. Step number 1 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00281 0.00287 0.00470 0.00519 0.01948 Eigenvalues --- 0.02035 0.02182 0.02190 0.04067 0.04081 Eigenvalues --- 0.04147 0.04394 0.04401 0.04641 0.04824 Eigenvalues --- 0.04996 0.05133 0.05139 0.05316 0.05541 Eigenvalues --- 0.05608 0.05672 0.05813 0.06240 0.06670 Eigenvalues --- 0.06689 0.06888 0.07064 0.07095 0.07123 Eigenvalues --- 0.07150 0.07176 0.08510 0.08640 0.08793 Eigenvalues --- 0.09603 0.09853 0.10997 0.11287 0.11915 Eigenvalues --- 0.17559 0.19880 0.20501 0.25233 0.26339 Eigenvalues --- 0.26631 0.26696 0.27411 0.27873 0.28495 Eigenvalues --- 0.28548 0.28766 0.28783 0.31922 0.31924 Eigenvalues --- 0.31933 0.31944 0.31948 0.31951 0.31961 Eigenvalues --- 0.31963 0.31970 0.31971 0.32020 0.32028 Eigenvalues --- 0.32044 0.32053 0.32083 0.32086 RFO step: Lambda=-9.47178490D-03 EMin= 2.81261739D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02036907 RMS(Int)= 0.00017664 Iteration 2 RMS(Cart)= 0.00017103 RMS(Int)= 0.00006424 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006424 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89937 0.00435 0.00000 0.01404 0.01406 2.91343 R2 2.89626 0.00213 0.00000 0.00427 0.00423 2.90049 R3 2.10987 -0.01093 0.00000 -0.03325 -0.03325 2.07662 R4 2.10914 -0.01237 0.00000 -0.03758 -0.03758 2.07157 R5 2.91322 0.00872 0.00000 0.03185 0.03186 2.94508 R6 2.10808 -0.01020 0.00000 -0.03095 -0.03095 2.07713 R7 2.10687 -0.01182 0.00000 -0.03578 -0.03578 2.07109 R8 2.92150 0.00866 0.00000 0.03188 0.03188 2.95339 R9 2.91033 0.00462 0.00000 0.01637 0.01640 2.92673 R10 2.90951 0.00419 0.00000 0.01429 0.01430 2.92381 R11 2.89958 0.00471 0.00000 0.01500 0.01501 2.91458 R12 2.10747 -0.00988 0.00000 -0.02995 -0.02995 2.07751 R13 2.10692 -0.01164 0.00000 -0.03523 -0.03523 2.07169 R14 2.10913 -0.01241 0.00000 -0.03770 -0.03770 2.07143 R15 2.10984 -0.01083 0.00000 -0.03295 -0.03295 2.07689 R16 2.90738 0.00724 0.00000 0.02430 0.02429 2.93167 R17 2.10793 -0.01150 0.00000 -0.03488 -0.03488 2.07305 R18 2.10946 -0.01073 0.00000 -0.03263 -0.03263 2.07683 R19 2.90917 0.00937 0.00000 0.03119 0.03116 2.94034 R20 2.10939 -0.01238 0.00000 -0.03763 -0.03763 2.07177 R21 2.10933 -0.01272 0.00000 -0.03867 -0.03867 2.07066 R22 2.90166 0.00496 0.00000 0.01657 0.01657 2.91823 R23 2.10967 -0.01190 0.00000 -0.03620 -0.03620 2.07348 R24 2.10899 -0.01269 0.00000 -0.03856 -0.03856 2.07043 R25 2.10896 -0.01032 0.00000 -0.03134 -0.03134 2.07762 R26 2.10763 -0.01144 0.00000 -0.03466 -0.03466 2.07297 A1 1.78959 0.00041 0.00000 0.00179 0.00167 1.79126 A2 1.91853 0.00059 0.00000 0.00638 0.00643 1.92496 A3 1.97164 0.00013 0.00000 0.00713 0.00701 1.97865 A4 1.91705 -0.00076 0.00000 -0.00794 -0.00792 1.90914 A5 1.96932 0.00097 0.00000 0.01422 0.01418 1.98350 A6 1.89576 -0.00125 0.00000 -0.02028 -0.02024 1.87552 A7 1.84170 0.00135 0.00000 0.01407 0.01407 1.85577 A8 1.89075 0.00009 0.00000 0.00753 0.00748 1.89824 A9 1.95645 0.00110 0.00000 0.01301 0.01309 1.96953 A10 1.91399 0.00013 0.00000 0.00094 0.00074 1.91472 A11 1.97946 -0.00180 0.00000 -0.01636 -0.01651 1.96295 A12 1.87987 -0.00079 0.00000 -0.01767 -0.01779 1.86208 A13 1.84255 -0.00315 0.00000 -0.02017 -0.02010 1.82246 A14 1.97463 0.00123 0.00000 0.01055 0.01048 1.98511 A15 1.98455 0.00244 0.00000 0.01931 0.01923 2.00378 A16 1.95259 0.00126 0.00000 0.00243 0.00246 1.95505 A17 1.95610 0.00038 0.00000 -0.00329 -0.00320 1.95290 A18 1.75737 -0.00185 0.00000 -0.00708 -0.00720 1.75017 A19 1.83904 0.00082 0.00000 0.01096 0.01097 1.85002 A20 1.92328 -0.00010 0.00000 -0.00304 -0.00326 1.92002 A21 1.98394 -0.00136 0.00000 -0.01290 -0.01297 1.97097 A22 1.88801 0.00059 0.00000 0.01199 0.01199 1.90000 A23 1.95515 0.00084 0.00000 0.00894 0.00897 1.96412 A24 1.87296 -0.00068 0.00000 -0.01436 -0.01450 1.85846 A25 1.78889 0.00104 0.00000 0.00586 0.00574 1.79464 A26 1.96939 0.00083 0.00000 0.01532 0.01530 1.98469 A27 1.91736 -0.00079 0.00000 -0.00820 -0.00822 1.90914 A28 1.97202 -0.00033 0.00000 0.00326 0.00309 1.97512 A29 1.91870 0.00050 0.00000 0.00604 0.00610 1.92480 A30 1.89553 -0.00114 0.00000 -0.02079 -0.02073 1.87480 A31 1.83606 0.00232 0.00000 0.01250 0.01250 1.84856 A32 1.96960 -0.00093 0.00000 -0.00629 -0.00635 1.96324 A33 1.90254 -0.00111 0.00000 -0.00630 -0.00656 1.89597 A34 1.97408 -0.00056 0.00000 0.00056 0.00059 1.97467 A35 1.90050 0.00096 0.00000 0.01777 0.01777 1.91827 A36 1.87949 -0.00063 0.00000 -0.01696 -0.01703 1.86246 A37 1.84818 -0.00181 0.00000 -0.00646 -0.00646 1.84171 A38 1.92944 0.00135 0.00000 0.01080 0.01080 1.94024 A39 1.93606 0.00061 0.00000 0.00543 0.00544 1.94150 A40 1.92364 0.00084 0.00000 0.00639 0.00638 1.93002 A41 1.95038 0.00102 0.00000 0.00858 0.00860 1.95898 A42 1.87695 -0.00190 0.00000 -0.02367 -0.02366 1.85330 A43 1.83701 -0.00151 0.00000 -0.00479 -0.00478 1.83223 A44 1.91866 0.00094 0.00000 0.00554 0.00552 1.92418 A45 1.96491 0.00058 0.00000 0.00640 0.00642 1.97133 A46 1.90969 0.00095 0.00000 0.00956 0.00956 1.91925 A47 1.95351 0.00087 0.00000 0.00627 0.00627 1.95978 A48 1.87986 -0.00173 0.00000 -0.02183 -0.02181 1.85805 A49 1.81303 0.00310 0.00000 0.01561 0.01561 1.82864 A50 1.91264 -0.00157 0.00000 -0.01256 -0.01280 1.89984 A51 1.98035 -0.00108 0.00000 -0.00469 -0.00475 1.97560 A52 1.89976 0.00070 0.00000 0.01569 0.01578 1.91554 A53 1.97761 -0.00105 0.00000 -0.00198 -0.00198 1.97563 A54 1.87881 -0.00005 0.00000 -0.01091 -0.01101 1.86780 D1 -0.61162 0.00015 0.00000 0.00923 0.00927 -0.60235 D2 1.43709 0.00105 0.00000 0.02125 0.02130 1.45839 D3 -2.77423 0.00080 0.00000 0.01208 0.01204 -2.76219 D4 1.42639 -0.00025 0.00000 0.00380 0.00382 1.43021 D5 -2.80809 0.00065 0.00000 0.01581 0.01585 -2.79223 D6 -0.73623 0.00039 0.00000 0.00665 0.00660 -0.72963 D7 -2.73629 -0.00134 0.00000 -0.01278 -0.01276 -2.74906 D8 -0.68758 -0.00044 0.00000 -0.00076 -0.00073 -0.68831 D9 1.38428 -0.00070 0.00000 -0.00993 -0.00998 1.37429 D10 0.75406 -0.00028 0.00000 -0.01484 -0.01487 0.73919 D11 2.88038 0.00042 0.00000 0.00079 0.00084 2.88122 D12 -1.28496 -0.00105 0.00000 -0.02126 -0.02126 -1.30622 D13 -1.28500 -0.00084 0.00000 -0.01965 -0.01968 -1.30468 D14 0.84132 -0.00015 0.00000 -0.00402 -0.00397 0.83735 D15 2.95916 -0.00161 0.00000 -0.02607 -0.02607 2.93309 D16 2.88032 0.00064 0.00000 0.00231 0.00232 2.88264 D17 -1.27655 0.00134 0.00000 0.01795 0.01803 -1.25852 D18 0.84129 -0.00012 0.00000 -0.00411 -0.00407 0.83722 D19 0.23142 -0.00027 0.00000 -0.00439 -0.00436 0.22706 D20 2.37228 -0.00012 0.00000 -0.00883 -0.00885 2.36343 D21 -1.91991 -0.00004 0.00000 0.00203 0.00219 -1.91772 D22 -1.80154 -0.00117 0.00000 -0.02122 -0.02121 -1.82276 D23 0.33932 -0.00102 0.00000 -0.02566 -0.02570 0.31361 D24 2.33031 -0.00094 0.00000 -0.01480 -0.01466 2.31565 D25 2.37944 0.00095 0.00000 0.01165 0.01154 2.39099 D26 -1.76288 0.00110 0.00000 0.00721 0.00705 -1.75583 D27 0.22811 0.00118 0.00000 0.01807 0.01810 0.24621 D28 0.23770 -0.00033 0.00000 -0.00417 -0.00415 0.23356 D29 -1.79515 -0.00142 0.00000 -0.02275 -0.02270 -1.81786 D30 2.38499 0.00046 0.00000 0.00681 0.00674 2.39173 D31 -1.91718 -0.00051 0.00000 -0.00521 -0.00520 -1.92238 D32 2.33315 -0.00160 0.00000 -0.02379 -0.02375 2.30940 D33 0.23010 0.00029 0.00000 0.00577 0.00570 0.23580 D34 2.40700 0.00079 0.00000 0.00404 0.00412 2.41112 D35 0.37414 -0.00030 0.00000 -0.01453 -0.01443 0.35971 D36 -1.72890 0.00159 0.00000 0.01502 0.01502 -1.71389 D37 2.80525 0.00194 0.00000 0.01320 0.01315 2.81840 D38 -1.31785 0.00227 0.00000 0.01868 0.01860 -1.29925 D39 0.76946 0.00014 0.00000 -0.01093 -0.01093 0.75853 D40 -1.39949 -0.00037 0.00000 -0.00378 -0.00379 -1.40329 D41 0.76058 -0.00004 0.00000 0.00170 0.00166 0.76225 D42 2.84790 -0.00217 0.00000 -0.02791 -0.02787 2.82003 D43 0.68103 -0.00042 0.00000 -0.01055 -0.01050 0.67053 D44 2.84111 -0.00009 0.00000 -0.00507 -0.00505 2.83606 D45 -1.35476 -0.00222 0.00000 -0.03468 -0.03458 -1.38934 D46 -2.87079 -0.00155 0.00000 -0.00790 -0.00788 -2.87867 D47 -0.84314 0.00016 0.00000 0.01261 0.01254 -0.83059 D48 1.25733 -0.00174 0.00000 -0.01339 -0.01335 1.24398 D49 1.32440 0.00053 0.00000 0.00704 0.00706 1.33147 D50 -2.93113 0.00224 0.00000 0.02755 0.02749 -2.90364 D51 -0.83066 0.00034 0.00000 0.00155 0.00160 -0.82906 D52 -0.75358 -0.00005 0.00000 0.00969 0.00966 -0.74392 D53 1.27407 0.00166 0.00000 0.03021 0.03009 1.30416 D54 -2.90865 -0.00024 0.00000 0.00420 0.00420 -2.90445 D55 -0.61498 0.00003 0.00000 0.00800 0.00805 -0.60693 D56 -2.73950 -0.00146 0.00000 -0.01589 -0.01587 -2.75537 D57 1.42308 -0.00012 0.00000 0.00422 0.00425 1.42734 D58 1.44180 0.00062 0.00000 0.01595 0.01602 1.45781 D59 -0.68272 -0.00087 0.00000 -0.00795 -0.00791 -0.69063 D60 -2.80332 0.00047 0.00000 0.01217 0.01222 -2.79111 D61 -2.78056 0.00065 0.00000 0.01115 0.01116 -2.76940 D62 1.37811 -0.00084 0.00000 -0.01274 -0.01277 1.36534 D63 -0.74249 0.00050 0.00000 0.00737 0.00736 -0.73513 D64 -0.35518 -0.00017 0.00000 0.00358 0.00356 -0.35162 D65 1.72822 0.00050 0.00000 0.01321 0.01317 1.74139 D66 -2.47441 -0.00062 0.00000 -0.00588 -0.00592 -2.48033 D67 -2.51240 -0.00028 0.00000 0.00242 0.00241 -2.50999 D68 -0.42901 0.00038 0.00000 0.01204 0.01203 -0.41698 D69 1.65155 -0.00073 0.00000 -0.00704 -0.00706 1.64448 D70 1.68201 0.00021 0.00000 0.01124 0.01132 1.69334 D71 -2.51778 0.00087 0.00000 0.02086 0.02094 -2.49684 D72 -0.43722 -0.00024 0.00000 0.00178 0.00185 -0.43537 D73 -0.11721 0.00027 0.00000 0.00227 0.00228 -0.11493 D74 1.93769 0.00101 0.00000 0.01362 0.01362 1.95131 D75 -2.24970 -0.00015 0.00000 -0.00601 -0.00602 -2.25572 D76 -2.20442 -0.00073 0.00000 -0.01025 -0.01025 -2.21466 D77 -0.14952 0.00001 0.00000 0.00110 0.00110 -0.14842 D78 1.94628 -0.00115 0.00000 -0.01854 -0.01854 1.92774 D79 1.99277 0.00043 0.00000 0.00968 0.00969 2.00247 D80 -2.23551 0.00118 0.00000 0.02103 0.02103 -2.21448 D81 -0.13972 0.00002 0.00000 0.00140 0.00140 -0.13832 D82 0.54617 0.00030 0.00000 -0.00488 -0.00486 0.54130 D83 -1.49052 0.00021 0.00000 -0.00540 -0.00549 -1.49601 D84 2.70302 0.00046 0.00000 -0.00120 -0.00121 2.70181 D85 -1.51479 -0.00045 0.00000 -0.01351 -0.01348 -1.52827 D86 2.73171 -0.00054 0.00000 -0.01403 -0.01410 2.71761 D87 0.64206 -0.00029 0.00000 -0.00983 -0.00982 0.63224 D88 2.68601 0.00053 0.00000 0.00349 0.00353 2.68953 D89 0.64932 0.00045 0.00000 0.00297 0.00290 0.65222 D90 -1.44033 0.00070 0.00000 0.00717 0.00718 -1.43314 Item Value Threshold Converged? Maximum Force 0.012721 0.000450 NO RMS Force 0.003971 0.000300 NO Maximum Displacement 0.088032 0.001800 NO RMS Displacement 0.020400 0.001200 NO Predicted change in Energy=-4.960518D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021738 0.011060 -0.020192 2 6 0 -0.016666 0.003605 1.521501 3 6 0 1.480372 -0.004135 1.954676 4 6 0 2.265435 0.339946 0.647836 5 6 0 1.214480 0.856610 -0.355827 6 1 0 1.536813 0.771108 -1.400022 7 1 0 0.994308 1.916367 -0.165208 8 1 0 2.731324 -0.567943 0.238806 9 1 0 3.076845 1.058263 0.813637 10 6 0 1.802358 0.984337 3.102675 11 6 0 3.152236 0.512456 3.704273 12 6 0 3.305520 -0.973392 3.268648 13 6 0 1.966240 -1.329807 2.587446 14 1 0 1.237254 -1.649680 3.345736 15 1 0 2.054750 -2.147867 1.861991 16 1 0 4.129550 -1.075745 2.551412 17 1 0 3.537154 -1.642075 4.105072 18 1 0 3.986669 1.113533 3.324311 19 1 0 3.163447 0.628501 4.793801 20 1 0 1.822309 2.027781 2.764650 21 1 0 1.009535 0.912719 3.860388 22 1 0 -0.501794 0.922052 1.881060 23 1 0 -0.579545 -0.836112 1.944816 24 1 0 0.117581 -1.008150 -0.406689 25 1 0 -0.951472 0.401597 -0.450061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541719 0.000000 3 C 2.481264 1.558468 0.000000 4 C 2.405325 2.466658 1.562866 0.000000 5 C 1.534875 2.401603 2.479920 1.542332 0.000000 6 H 2.216006 3.396712 3.443571 2.215967 1.096153 7 H 2.164157 2.743303 2.901464 2.182180 1.099044 8 H 2.825185 3.086004 2.197037 1.099372 2.164198 9 H 3.375369 3.344127 2.231453 1.096292 2.208328 10 C 3.745250 2.602075 1.548758 2.579907 3.510434 11 C 4.919060 3.881413 2.474487 3.187159 4.511956 12 C 4.780822 3.878656 2.448907 3.110513 4.567075 13 C 3.542564 2.616514 1.547215 2.576758 3.742782 14 H 3.958862 2.762879 2.168403 3.506342 4.470299 15 H 3.537708 3.005916 2.221280 2.776288 3.827748 16 H 5.002747 4.406452 2.919347 3.017069 4.547930 17 H 5.693537 4.691773 3.396675 4.183079 5.615857 18 H 5.335585 4.528659 3.067019 3.274844 4.614591 19 H 5.805271 4.605601 3.360595 4.251908 5.510823 20 H 3.901669 3.004087 2.213970 2.743365 3.387990 21 H 4.115266 2.711083 2.166575 3.496548 4.221566 22 H 2.162203 1.099171 2.189114 3.085004 2.820203 23 H 2.211359 1.095972 2.221608 3.340537 3.372950 24 H 1.098899 2.181648 2.905390 2.746391 2.164048 25 H 1.096226 2.217953 3.444016 3.399657 2.215235 6 7 8 9 10 6 H 0.000000 7 H 1.769378 0.000000 8 H 2.430158 3.058145 0.000000 9 H 2.711907 2.455899 1.759080 0.000000 10 C 4.515558 3.492948 3.387374 2.620968 0.000000 11 C 5.360067 4.647634 3.654298 2.942680 1.551374 12 C 5.288485 5.048145 3.110311 3.194838 2.473812 13 C 4.527488 4.365708 2.584938 3.175330 2.376464 14 H 5.335931 5.010234 3.613228 4.138668 2.704897 15 H 4.407879 4.663912 2.364031 3.524627 3.378416 16 H 5.074148 5.114929 2.749736 2.946530 3.156525 17 H 6.334892 6.112598 4.092815 4.282201 3.303385 18 H 5.332763 4.666423 3.731434 2.671014 2.199324 19 H 6.405444 5.563770 4.729291 4.004235 2.199793 20 H 4.359499 3.046648 3.734164 2.514016 1.097012 21 H 5.288666 4.148851 4.274667 3.684785 1.099011 22 H 3.865773 2.722903 3.920476 3.736924 2.608704 23 H 4.272010 3.808590 3.734199 4.270528 3.213741 24 H 2.483282 3.062640 2.728021 3.810053 4.373113 25 H 2.688964 2.482284 3.870081 4.272643 4.532670 11 12 13 14 15 11 C 0.000000 12 C 1.555959 0.000000 13 C 2.459232 1.544261 0.000000 14 H 2.910419 2.177392 1.099428 0.000000 15 H 3.416986 2.218671 1.096968 1.765782 0.000000 16 H 2.192399 1.097236 2.178476 3.053806 2.435065 17 H 2.225040 1.095626 2.206461 2.422022 2.735828 18 H 1.096332 2.195978 3.254999 3.898088 4.062932 19 H 1.095748 2.216379 3.183752 3.316206 4.187235 20 H 2.224367 3.385405 3.365341 3.768776 4.278418 21 H 2.185349 3.029706 2.750380 2.623473 3.801743 22 H 4.104121 4.473673 3.414827 3.432691 3.995082 23 H 4.340566 4.106715 2.671653 2.434179 2.943989 24 H 5.331171 4.865416 3.533532 3.968113 3.193508 25 H 5.840480 5.817334 4.553817 4.838009 4.569761 16 17 18 19 20 16 H 0.000000 17 H 1.756565 0.000000 18 H 2.326097 2.899142 0.000000 19 H 2.977603 2.401982 1.752813 0.000000 20 H 3.873074 4.266763 2.415268 2.806081 0.000000 21 H 3.924525 3.602180 3.031671 2.364609 1.761990 22 H 5.088212 5.275800 4.718679 4.690866 2.721181 23 H 4.754047 4.718420 5.153099 4.926641 3.826606 24 H 4.985060 5.696607 5.778559 6.245080 4.709604 25 H 6.083433 6.713687 6.256035 6.669493 4.546725 21 22 23 24 25 21 H 0.000000 22 H 2.490369 0.000000 23 H 3.041874 1.761036 0.000000 24 H 4.763745 3.056649 2.458691 0.000000 25 H 4.763063 2.430476 2.721340 1.769785 0.000000 Stoichiometry C9H16 Framework group C1[X(C9H16)] Deg. of freedom 69 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 2.467427 0.477334 -0.078317 2 6 0 1.227792 1.037230 0.647438 3 6 0 0.008262 0.218338 0.126873 4 6 0 0.646060 -0.997404 -0.619944 5 6 0 2.133140 -1.014791 -0.211195 6 1 0 2.770710 -1.547424 -0.926288 7 1 0 2.254119 -1.504117 0.765443 8 1 0 0.577997 -0.848854 -1.707105 9 1 0 0.139631 -1.945253 -0.403222 10 6 0 -0.963426 -0.232270 1.245545 11 6 0 -2.296074 -0.586028 0.534442 12 6 0 -2.240301 0.140896 -0.840140 13 6 0 -0.963832 1.008041 -0.781574 14 1 0 -1.191279 1.972349 -0.305004 15 1 0 -0.546304 1.229714 -1.771458 16 1 0 -2.159090 -0.590887 -1.653667 17 1 0 -3.137383 0.735344 -1.045740 18 1 0 -2.394584 -1.668865 0.394071 19 1 0 -3.159904 -0.275772 1.132942 20 1 0 -0.560735 -1.059545 1.842949 21 1 0 -1.119145 0.609065 1.935278 22 1 0 1.348153 0.876373 1.728093 23 1 0 1.100720 2.116056 0.502038 24 1 0 2.556071 0.921822 -1.079391 25 1 0 3.406733 0.671924 0.452296 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2082855 1.1535511 1.1252390 Standard basis: 6-31G(d) (6D, 7F) There are 167 symmetry adapted cartesian basis functions of A symmetry. There are 167 symmetry adapted basis functions of A symmetry. 167 basis functions, 316 primitive gaussians, 167 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 485.9941629097 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 167 RedAO= T EigKep= 2.65D-03 NBF= 167 NBsUse= 167 1.00D-06 EigRej= -1.00D+00 NBFU= 167 Initial guess from the checkpoint file: "/tmp/webmo-5066/201050/Gau-10360.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 0.009543 -0.000517 0.000529 Ang= 1.10 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -352.598708152 A.U. after 10 cycles NFock= 10 Conv=0.86D-08 -V/T= 2.0102 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 0.000997588 -0.000601874 0.000862453 2 6 -0.001599098 0.000725706 -0.001364051 3 6 0.000674473 -0.000790892 0.002373703 4 6 0.000921471 0.000303561 -0.003399565 5 6 0.000233759 0.000027869 0.001159850 6 1 0.000195849 0.000047391 0.000310081 7 1 0.000450464 0.000097439 -0.000311120 8 1 -0.000189067 0.000219729 0.000505733 9 1 -0.000295401 0.000129916 0.000435486 10 6 -0.000625251 0.000384046 0.000281465 11 6 -0.000222908 0.001751702 -0.000094827 12 6 -0.000459117 -0.001351167 -0.001626043 13 6 -0.000177721 -0.000527100 0.000130393 14 1 0.000183983 -0.000013820 -0.000204081 15 1 0.000321113 0.000207455 -0.000124296 16 1 -0.000245590 0.000235663 0.000267396 17 1 -0.000451295 0.000337424 0.000076101 18 1 -0.000426233 -0.000147429 -0.000101764 19 1 -0.000343344 -0.000396040 -0.000203836 20 1 0.000337159 -0.000078342 -0.000142069 21 1 0.000353354 0.000188343 -0.000089134 22 1 0.000439489 -0.000351175 0.000401856 23 1 0.000384923 -0.000278958 0.000306666 24 1 -0.000607962 -0.000017279 0.000032432 25 1 0.000149362 -0.000102168 0.000517169 ------------------------------------------------------------------- Cartesian Forces: Max 0.003399565 RMS 0.000735266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001365180 RMS 0.000339448 Search for a local minimum. Step number 2 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.80D-03 DEPred=-4.96D-03 R= 9.67D-01 TightC=F SS= 1.41D+00 RLast= 2.18D-01 DXNew= 5.0454D-01 6.5549D-01 Trust test= 9.67D-01 RLast= 2.18D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00281 0.00287 0.00464 0.00511 0.01911 Eigenvalues --- 0.01993 0.02169 0.02179 0.03984 0.04024 Eigenvalues --- 0.04091 0.04312 0.04393 0.04636 0.04797 Eigenvalues --- 0.04977 0.05100 0.05114 0.05274 0.05559 Eigenvalues --- 0.05612 0.05622 0.05812 0.06197 0.06739 Eigenvalues --- 0.06780 0.07055 0.07090 0.07168 0.07226 Eigenvalues --- 0.07236 0.07266 0.08592 0.08740 0.08831 Eigenvalues --- 0.09607 0.09917 0.11088 0.11319 0.11921 Eigenvalues --- 0.17904 0.19847 0.20531 0.25119 0.26345 Eigenvalues --- 0.26626 0.26673 0.27389 0.27773 0.28368 Eigenvalues --- 0.28524 0.28737 0.29194 0.31766 0.31923 Eigenvalues --- 0.31936 0.31940 0.31946 0.31954 0.31957 Eigenvalues --- 0.31965 0.31970 0.31973 0.32011 0.32034 Eigenvalues --- 0.32042 0.32059 0.32083 0.32489 RFO step: Lambda=-1.71251852D-04 EMin= 2.81090222D-03 Quartic linear search produced a step of 0.00012. Iteration 1 RMS(Cart)= 0.00992204 RMS(Int)= 0.00004793 Iteration 2 RMS(Cart)= 0.00005884 RMS(Int)= 0.00000827 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000827 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91343 -0.00106 0.00000 -0.00398 -0.00399 2.90944 R2 2.90049 0.00072 0.00000 0.00235 0.00235 2.90284 R3 2.07662 -0.00008 0.00000 -0.00070 -0.00070 2.07592 R4 2.07157 -0.00036 0.00000 -0.00166 -0.00166 2.06991 R5 2.94508 -0.00038 0.00000 -0.00043 -0.00042 2.94466 R6 2.07713 -0.00035 0.00000 -0.00152 -0.00152 2.07561 R7 2.07109 0.00013 0.00000 -0.00009 -0.00009 2.07099 R8 2.95339 0.00128 0.00000 0.00562 0.00563 2.95902 R9 2.92673 -0.00020 0.00000 -0.00082 -0.00083 2.92590 R10 2.92381 -0.00047 0.00000 -0.00195 -0.00196 2.92186 R11 2.91458 -0.00131 0.00000 -0.00468 -0.00468 2.90990 R12 2.07751 -0.00044 0.00000 -0.00180 -0.00180 2.07571 R13 2.07169 -0.00007 0.00000 -0.00071 -0.00071 2.07098 R14 2.07143 -0.00024 0.00000 -0.00127 -0.00127 2.07016 R15 2.07689 -0.00005 0.00000 -0.00062 -0.00063 2.07626 R16 2.93167 -0.00130 0.00000 -0.00415 -0.00415 2.92752 R17 2.07305 -0.00002 0.00000 -0.00055 -0.00055 2.07250 R18 2.07683 -0.00033 0.00000 -0.00150 -0.00150 2.07533 R19 2.94034 0.00091 0.00000 0.00415 0.00416 2.94450 R20 2.07177 -0.00037 0.00000 -0.00167 -0.00167 2.07010 R21 2.07066 -0.00025 0.00000 -0.00132 -0.00132 2.06934 R22 2.91823 -0.00137 0.00000 -0.00421 -0.00420 2.91403 R23 2.07348 -0.00038 0.00000 -0.00170 -0.00171 2.07177 R24 2.07043 -0.00024 0.00000 -0.00128 -0.00129 2.06914 R25 2.07762 -0.00025 0.00000 -0.00122 -0.00123 2.07639 R26 2.07297 -0.00005 0.00000 -0.00063 -0.00064 2.07233 A1 1.79126 0.00041 0.00000 0.00414 0.00413 1.79539 A2 1.92496 0.00001 0.00000 -0.00007 -0.00010 1.92486 A3 1.97865 -0.00055 0.00000 -0.00576 -0.00575 1.97290 A4 1.90914 0.00011 0.00000 0.00495 0.00495 1.91408 A5 1.98350 0.00007 0.00000 -0.00022 -0.00021 1.98329 A6 1.87552 -0.00002 0.00000 -0.00245 -0.00246 1.87306 A7 1.85577 -0.00044 0.00000 -0.00052 -0.00053 1.85524 A8 1.89824 0.00051 0.00000 0.00578 0.00579 1.90403 A9 1.96953 0.00030 0.00000 0.00232 0.00232 1.97185 A10 1.91472 -0.00029 0.00000 -0.00337 -0.00336 1.91136 A11 1.96295 -0.00005 0.00000 -0.00477 -0.00477 1.95818 A12 1.86208 -0.00003 0.00000 0.00073 0.00070 1.86279 A13 1.82246 0.00043 0.00000 0.00215 0.00213 1.82459 A14 1.98511 -0.00050 0.00000 -0.00534 -0.00533 1.97978 A15 2.00378 -0.00036 0.00000 -0.00267 -0.00265 2.00112 A16 1.95505 -0.00019 0.00000 -0.00167 -0.00168 1.95337 A17 1.95290 -0.00029 0.00000 -0.00245 -0.00245 1.95044 A18 1.75017 0.00085 0.00000 0.00962 0.00961 1.75978 A19 1.85002 -0.00057 0.00000 -0.00152 -0.00152 1.84849 A20 1.92002 -0.00020 0.00000 -0.00150 -0.00150 1.91852 A21 1.97097 0.00009 0.00000 -0.00425 -0.00425 1.96672 A22 1.90000 0.00046 0.00000 0.00457 0.00458 1.90458 A23 1.96412 0.00019 0.00000 0.00044 0.00043 1.96455 A24 1.85846 0.00003 0.00000 0.00250 0.00249 1.86095 A25 1.79464 0.00009 0.00000 0.00240 0.00239 1.79703 A26 1.98469 0.00022 0.00000 0.00076 0.00076 1.98545 A27 1.90914 0.00011 0.00000 0.00435 0.00435 1.91349 A28 1.97512 -0.00033 0.00000 -0.00344 -0.00344 1.97168 A29 1.92480 0.00002 0.00000 -0.00099 -0.00101 1.92379 A30 1.87480 -0.00010 0.00000 -0.00266 -0.00267 1.87213 A31 1.84856 -0.00057 0.00000 -0.00179 -0.00182 1.84673 A32 1.96324 0.00028 0.00000 -0.00094 -0.00095 1.96230 A33 1.89597 0.00021 0.00000 0.00350 0.00352 1.89949 A34 1.97467 -0.00003 0.00000 -0.00252 -0.00251 1.97216 A35 1.91827 0.00016 0.00000 0.00067 0.00067 1.91894 A36 1.86246 -0.00004 0.00000 0.00137 0.00136 1.86382 A37 1.84171 0.00003 0.00000 0.00166 0.00165 1.84336 A38 1.94024 -0.00008 0.00000 -0.00109 -0.00109 1.93915 A39 1.94150 -0.00007 0.00000 -0.00165 -0.00164 1.93986 A40 1.93002 -0.00007 0.00000 0.00054 0.00055 1.93057 A41 1.95898 -0.00002 0.00000 -0.00255 -0.00255 1.95643 A42 1.85330 0.00020 0.00000 0.00295 0.00295 1.85624 A43 1.83223 0.00028 0.00000 0.00315 0.00314 1.83537 A44 1.92418 -0.00026 0.00000 -0.00083 -0.00083 1.92335 A45 1.97133 -0.00011 0.00000 -0.00355 -0.00355 1.96778 A46 1.91925 0.00006 0.00000 0.00218 0.00218 1.92143 A47 1.95978 -0.00019 0.00000 -0.00307 -0.00306 1.95672 A48 1.85805 0.00021 0.00000 0.00215 0.00215 1.86020 A49 1.82864 -0.00064 0.00000 -0.00240 -0.00243 1.82621 A50 1.89984 0.00014 0.00000 0.00185 0.00186 1.90170 A51 1.97560 0.00027 0.00000 -0.00088 -0.00088 1.97472 A52 1.91554 0.00022 0.00000 0.00185 0.00186 1.91740 A53 1.97563 0.00006 0.00000 -0.00210 -0.00210 1.97353 A54 1.86780 -0.00003 0.00000 0.00186 0.00186 1.86966 D1 -0.60235 0.00006 0.00000 0.00837 0.00836 -0.59399 D2 1.45839 -0.00025 0.00000 0.00711 0.00710 1.46549 D3 -2.76219 0.00024 0.00000 0.01326 0.01326 -2.74892 D4 1.43021 0.00041 0.00000 0.01621 0.01620 1.44641 D5 -2.79223 0.00009 0.00000 0.01495 0.01494 -2.77730 D6 -0.72963 0.00058 0.00000 0.02110 0.02110 -0.70853 D7 -2.74906 0.00001 0.00000 0.00906 0.00906 -2.73999 D8 -0.68831 -0.00030 0.00000 0.00780 0.00780 -0.68052 D9 1.37429 0.00018 0.00000 0.01395 0.01396 1.38825 D10 0.73919 0.00038 0.00000 -0.00607 -0.00608 0.73311 D11 2.88122 0.00017 0.00000 -0.00826 -0.00827 2.87295 D12 -1.30622 0.00026 0.00000 -0.00806 -0.00807 -1.31429 D13 -1.30468 0.00011 0.00000 -0.01024 -0.01025 -1.31493 D14 0.83735 -0.00010 0.00000 -0.01243 -0.01244 0.82491 D15 2.93309 -0.00001 0.00000 -0.01223 -0.01224 2.92085 D16 2.88264 0.00002 0.00000 -0.01048 -0.01049 2.87215 D17 -1.25852 -0.00020 0.00000 -0.01267 -0.01267 -1.27119 D18 0.83722 -0.00010 0.00000 -0.01247 -0.01248 0.82475 D19 0.22706 0.00003 0.00000 -0.00529 -0.00529 0.22177 D20 2.36343 -0.00020 0.00000 -0.00901 -0.00901 2.35442 D21 -1.91772 0.00030 0.00000 -0.00213 -0.00213 -1.91985 D22 -1.82276 -0.00018 0.00000 -0.01009 -0.01009 -1.83285 D23 0.31361 -0.00041 0.00000 -0.01381 -0.01381 0.29980 D24 2.31565 0.00009 0.00000 -0.00694 -0.00693 2.30872 D25 2.39099 0.00007 0.00000 -0.00575 -0.00575 2.38523 D26 -1.75583 -0.00016 0.00000 -0.00947 -0.00948 -1.76531 D27 0.24621 0.00035 0.00000 -0.00260 -0.00260 0.24361 D28 0.23356 0.00007 0.00000 0.00070 0.00070 0.23425 D29 -1.81786 -0.00006 0.00000 -0.00308 -0.00309 -1.82095 D30 2.39173 -0.00003 0.00000 -0.00246 -0.00247 2.38927 D31 -1.92238 0.00051 0.00000 0.00679 0.00678 -1.91559 D32 2.30940 0.00038 0.00000 0.00300 0.00300 2.31239 D33 0.23580 0.00041 0.00000 0.00362 0.00362 0.23942 D34 2.41112 -0.00025 0.00000 -0.00260 -0.00259 2.40853 D35 0.35971 -0.00038 0.00000 -0.00639 -0.00638 0.35333 D36 -1.71389 -0.00035 0.00000 -0.00577 -0.00575 -1.71964 D37 2.81840 0.00003 0.00000 -0.01049 -0.01050 2.80790 D38 -1.29925 -0.00023 0.00000 -0.01546 -0.01547 -1.31473 D39 0.75853 0.00004 0.00000 -0.01207 -0.01208 0.74646 D40 -1.40329 0.00011 0.00000 -0.01261 -0.01261 -1.41590 D41 0.76225 -0.00015 0.00000 -0.01758 -0.01758 0.74466 D42 2.82003 0.00012 0.00000 -0.01419 -0.01419 2.80584 D43 0.67053 0.00017 0.00000 -0.01077 -0.01078 0.65975 D44 2.83606 -0.00009 0.00000 -0.01575 -0.01575 2.82031 D45 -1.38934 0.00018 0.00000 -0.01235 -0.01236 -1.40169 D46 -2.87867 0.00007 0.00000 0.01134 0.01134 -2.86734 D47 -0.83059 0.00006 0.00000 0.01310 0.01310 -0.81749 D48 1.24398 0.00028 0.00000 0.01615 0.01615 1.26013 D49 1.33147 -0.00002 0.00000 0.01225 0.01225 1.34372 D50 -2.90364 -0.00004 0.00000 0.01402 0.01402 -2.88962 D51 -0.82906 0.00019 0.00000 0.01706 0.01706 -0.81200 D52 -0.74392 -0.00015 0.00000 0.00987 0.00988 -0.73405 D53 1.30416 -0.00017 0.00000 0.01164 0.01164 1.31580 D54 -2.90445 0.00006 0.00000 0.01468 0.01468 -2.88977 D55 -0.60693 0.00018 0.00000 0.00524 0.00523 -0.60170 D56 -2.75537 0.00003 0.00000 0.00463 0.00462 -2.75075 D57 1.42734 0.00037 0.00000 0.01108 0.01107 1.43841 D58 1.45781 -0.00011 0.00000 0.00498 0.00498 1.46279 D59 -0.69063 -0.00027 0.00000 0.00437 0.00437 -0.68626 D60 -2.79111 0.00007 0.00000 0.01083 0.01082 -2.78029 D61 -2.76940 0.00034 0.00000 0.01132 0.01132 -2.75808 D62 1.36534 0.00019 0.00000 0.01071 0.01072 1.37606 D63 -0.73513 0.00053 0.00000 0.01716 0.01716 -0.71797 D64 -0.35162 0.00013 0.00000 0.00970 0.00969 -0.34193 D65 1.74139 0.00002 0.00000 0.01077 0.01076 1.75215 D66 -2.48033 0.00018 0.00000 0.01269 0.01269 -2.46764 D67 -2.50999 0.00020 0.00000 0.01372 0.01371 -2.49628 D68 -0.41698 0.00008 0.00000 0.01479 0.01478 -0.40220 D69 1.64448 0.00024 0.00000 0.01671 0.01671 1.66119 D70 1.69334 0.00015 0.00000 0.01317 0.01316 1.70650 D71 -2.49684 0.00003 0.00000 0.01424 0.01423 -2.48260 D72 -0.43537 0.00020 0.00000 0.01616 0.01616 -0.41922 D73 -0.11493 -0.00007 0.00000 -0.00228 -0.00229 -0.11722 D74 1.95131 0.00003 0.00000 0.00164 0.00164 1.95295 D75 -2.25572 0.00005 0.00000 0.00147 0.00147 -2.25424 D76 -2.21466 0.00005 0.00000 -0.00226 -0.00227 -2.21693 D77 -0.14842 0.00015 0.00000 0.00166 0.00166 -0.14676 D78 1.92774 0.00017 0.00000 0.00149 0.00149 1.92923 D79 2.00247 -0.00014 0.00000 -0.00469 -0.00469 1.99777 D80 -2.21448 -0.00004 0.00000 -0.00076 -0.00076 -2.21524 D81 -0.13832 -0.00003 0.00000 -0.00093 -0.00093 -0.13925 D82 0.54130 -0.00012 0.00000 -0.00666 -0.00665 0.53465 D83 -1.49601 -0.00004 0.00000 -0.00841 -0.00840 -1.50441 D84 2.70181 -0.00019 0.00000 -0.01068 -0.01068 2.69114 D85 -1.52827 0.00000 0.00000 -0.00853 -0.00854 -1.53681 D86 2.71761 0.00008 0.00000 -0.01029 -0.01029 2.70732 D87 0.63224 -0.00007 0.00000 -0.01256 -0.01256 0.61968 D88 2.68953 -0.00019 0.00000 -0.01073 -0.01073 2.67880 D89 0.65222 -0.00011 0.00000 -0.01248 -0.01248 0.63974 D90 -1.43314 -0.00026 0.00000 -0.01476 -0.01476 -1.44790 Item Value Threshold Converged? Maximum Force 0.001365 0.000450 NO RMS Force 0.000339 0.000300 NO Maximum Displacement 0.035729 0.001800 NO RMS Displacement 0.009927 0.001200 NO Predicted change in Energy=-8.657027D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024995 0.014603 -0.012956 2 6 0 -0.014358 0.000124 1.526549 3 6 0 1.484257 -0.006132 1.953446 4 6 0 2.267969 0.338412 0.642357 5 6 0 1.214900 0.854128 -0.355759 6 1 0 1.534635 0.763220 -1.399590 7 1 0 1.004219 1.916433 -0.170584 8 1 0 2.734947 -0.568970 0.236015 9 1 0 3.076513 1.058900 0.810235 10 6 0 1.803193 0.989020 3.095922 11 6 0 3.145334 0.514236 3.706814 12 6 0 3.302082 -0.973236 3.270088 13 6 0 1.970938 -1.333279 2.579938 14 1 0 1.239015 -1.663541 3.329960 15 1 0 2.071641 -2.143889 1.848248 16 1 0 4.132846 -1.074306 2.561877 17 1 0 3.524464 -1.639811 4.109806 18 1 0 3.982354 1.115472 3.335442 19 1 0 3.144949 0.625831 4.796162 20 1 0 1.834556 2.028817 2.748596 21 1 0 1.006807 0.930290 3.849847 22 1 0 -0.497768 0.913859 1.897778 23 1 0 -0.569075 -0.844724 1.950303 24 1 0 0.098674 -1.004381 -0.404291 25 1 0 -0.955130 0.413958 -0.431469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539610 0.000000 3 C 2.478913 1.558245 0.000000 4 C 2.406652 2.470881 1.565844 0.000000 5 C 1.536117 2.404887 2.478917 1.539855 0.000000 6 H 2.217121 3.397644 3.440536 2.210834 1.095481 7 H 2.168199 2.754996 2.904857 2.179011 1.098712 8 H 2.831930 3.089988 2.197858 1.098419 2.164706 9 H 3.374545 3.344787 2.230808 1.095915 2.206145 10 C 3.735891 2.596987 1.548321 2.580560 3.504053 11 C 4.912974 3.873180 2.470680 3.192426 4.510721 12 C 4.777411 3.871193 2.444039 3.113644 4.565343 13 C 3.538875 2.613234 1.546180 2.576238 3.738270 14 H 3.948288 2.755180 2.168396 3.505677 4.463605 15 H 3.538227 3.008599 2.219480 2.766683 3.818345 16 H 5.010302 4.407449 2.919967 3.026234 4.554763 17 H 5.686204 4.678233 3.388398 4.185134 5.612049 18 H 5.336902 4.526566 3.067311 3.285672 4.620829 19 H 5.792216 4.589455 3.352359 4.255091 5.506315 20 H 3.891165 3.004576 2.212688 2.735244 3.376520 21 H 4.101750 2.702907 2.168221 3.496976 4.211440 22 H 2.164043 1.098366 2.185842 3.091362 2.831118 23 H 2.211076 1.095923 2.217977 3.340562 3.374402 24 H 1.098528 2.179437 2.911230 2.757608 2.168495 25 H 1.095348 2.211367 3.437281 3.398113 2.215516 6 7 8 9 10 6 H 0.000000 7 H 1.766832 0.000000 8 H 2.427073 3.055810 0.000000 9 H 2.710746 2.447810 1.759646 0.000000 10 C 4.509184 3.488341 3.387412 2.617364 0.000000 11 C 5.360197 4.645939 3.658988 2.948147 1.549178 12 C 5.286307 5.046642 3.112984 3.198646 2.475368 13 C 4.519106 4.365839 2.581057 3.174377 2.384837 14 H 5.324021 5.012500 3.606715 4.139698 2.721975 15 H 4.391823 4.658464 2.349391 3.513559 3.382879 16 H 5.081380 5.118512 2.760274 2.955445 3.157499 17 H 6.331463 6.109030 4.095887 4.286126 3.301740 18 H 5.341904 4.669373 3.741632 2.683359 2.195928 19 H 6.403072 5.560302 4.731869 4.009969 2.196140 20 H 4.347314 3.037056 3.724549 2.498088 1.096721 21 H 5.278552 4.139608 4.277152 3.679602 1.098218 22 H 3.876337 2.745768 3.925644 3.738887 2.595307 23 H 4.269996 3.820656 3.732478 4.267770 3.209784 24 H 2.485360 3.066885 2.747638 3.820959 4.373845 25 H 2.694099 2.482849 3.876642 4.267543 4.514590 11 12 13 14 15 11 C 0.000000 12 C 1.558163 0.000000 13 C 2.462187 1.542038 0.000000 14 H 2.918695 2.176315 1.098779 0.000000 15 H 3.416535 2.214959 1.096631 1.766202 0.000000 16 H 2.193063 1.096334 2.177439 3.051460 2.429371 17 H 2.223974 1.094944 2.201795 2.414953 2.734856 18 H 1.095447 2.197667 3.257754 3.904978 4.060296 19 H 1.095049 2.215989 3.182461 3.320174 4.184918 20 H 2.220423 3.381997 3.369085 3.784992 4.275314 21 H 2.183313 3.037732 2.768748 2.655592 3.819797 22 H 4.087114 4.459060 3.407268 3.422068 3.994263 23 H 4.327694 4.091968 2.662103 2.417252 2.944762 24 H 5.337557 4.874818 3.538244 3.959735 3.203905 25 H 5.826598 5.809448 4.547888 4.824792 4.571764 16 17 18 19 20 16 H 0.000000 17 H 1.756705 0.000000 18 H 2.327268 2.898429 0.000000 19 H 2.976313 2.397550 1.753483 0.000000 20 H 3.866053 4.262336 2.406578 2.806782 0.000000 21 H 3.930572 3.607159 3.025357 2.357935 1.762011 22 H 5.082953 5.252870 4.709460 4.664008 2.721536 23 H 4.747082 4.696028 5.145530 4.904632 3.830399 24 H 5.007752 5.702357 5.793301 6.243564 4.706832 25 H 6.087901 6.701336 6.249838 6.647079 4.528016 21 22 23 24 25 21 H 0.000000 22 H 2.464668 0.000000 23 H 3.040123 1.760812 0.000000 24 H 4.760814 3.055308 2.452650 0.000000 25 H 4.737664 2.425793 2.721426 1.767180 0.000000 Stoichiometry C9H16 Framework group C1[X(C9H16)] Deg. of freedom 69 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 2.463662 0.481254 -0.065532 2 6 0 1.221333 1.034024 0.656593 3 6 0 0.006438 0.215514 0.125370 4 6 0 0.648955 -0.993715 -0.634107 5 6 0 2.132663 -1.010551 -0.222426 6 1 0 2.770942 -1.530617 -0.945065 7 1 0 2.252923 -1.519046 0.744082 8 1 0 0.578207 -0.834814 -1.718666 9 1 0 0.143128 -1.942625 -0.422588 10 6 0 -0.958066 -0.250635 1.243287 11 6 0 -2.293890 -0.587673 0.534815 12 6 0 -2.239608 0.150916 -0.836101 13 6 0 -0.961493 1.011821 -0.779989 14 1 0 -1.182393 1.977337 -0.304282 15 1 0 -0.545032 1.228003 -1.771163 16 1 0 -2.169066 -0.574990 -1.654656 17 1 0 -3.133842 0.752802 -1.028408 18 1 0 -2.400396 -1.667861 0.386984 19 1 0 -3.151592 -0.273019 1.138531 20 1 0 -0.554830 -1.091796 1.820041 21 1 0 -1.107238 0.576297 1.950403 22 1 0 1.330661 0.869015 1.736976 23 1 0 1.088106 2.112441 0.514062 24 1 0 2.565249 0.943696 -1.056789 25 1 0 3.395204 0.669448 0.479077 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2027082 1.1552804 1.1274065 Standard basis: 6-31G(d) (6D, 7F) There are 167 symmetry adapted cartesian basis functions of A symmetry. There are 167 symmetry adapted basis functions of A symmetry. 167 basis functions, 316 primitive gaussians, 167 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 486.1409599090 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 167 RedAO= T EigKep= 2.65D-03 NBF= 167 NBsUse= 167 1.00D-06 EigRej= -1.00D+00 NBFU= 167 Initial guess from the checkpoint file: "/tmp/webmo-5066/201050/Gau-10360.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.004794 0.000032 -0.000293 Ang= -0.55 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -352.598787078 A.U. after 9 cycles NFock= 9 Conv=0.79D-08 -V/T= 2.0101 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 0.000298013 -0.000109389 0.000275088 2 6 -0.000254479 0.000500333 -0.000690533 3 6 0.000067165 -0.000368352 0.000732314 4 6 0.000156611 0.000058353 -0.000879475 5 6 -0.000171866 -0.000157600 0.000659650 6 1 -0.000039692 -0.000076440 -0.000283724 7 1 -0.000115342 0.000103764 -0.000054819 8 1 0.000029875 -0.000077485 0.000130955 9 1 0.000046122 0.000167467 0.000185983 10 6 -0.000099439 -0.000544486 -0.000001147 11 6 0.000070248 0.000361735 -0.000035537 12 6 0.000027409 -0.000326544 -0.000233275 13 6 -0.000087551 0.000650512 0.000304474 14 1 0.000003844 -0.000135984 0.000103333 15 1 0.000001152 0.000049764 -0.000168683 16 1 0.000138465 0.000094909 -0.000053875 17 1 0.000100397 0.000026455 0.000321253 18 1 0.000186217 -0.000043151 -0.000067921 19 1 0.000036412 -0.000223316 0.000221562 20 1 -0.000027890 0.000031090 -0.000233744 21 1 -0.000113551 0.000075780 0.000073303 22 1 -0.000068501 0.000002289 0.000067337 23 1 0.000028379 -0.000204116 -0.000007813 24 1 -0.000007021 -0.000043932 -0.000157813 25 1 -0.000204978 0.000188343 -0.000206894 ------------------------------------------------------------------- Cartesian Forces: Max 0.000879475 RMS 0.000255454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000498356 RMS 0.000114753 Search for a local minimum. Step number 3 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -7.89D-05 DEPred=-8.66D-05 R= 9.12D-01 TightC=F SS= 1.41D+00 RLast= 1.05D-01 DXNew= 8.4853D-01 3.1420D-01 Trust test= 9.12D-01 RLast= 1.05D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00278 0.00285 0.00467 0.00484 0.01907 Eigenvalues --- 0.01994 0.02087 0.02179 0.03979 0.04009 Eigenvalues --- 0.04080 0.04281 0.04397 0.04640 0.04799 Eigenvalues --- 0.04978 0.05085 0.05151 0.05291 0.05541 Eigenvalues --- 0.05598 0.05615 0.05744 0.06112 0.06773 Eigenvalues --- 0.06819 0.06976 0.07036 0.07140 0.07200 Eigenvalues --- 0.07226 0.07508 0.08557 0.08749 0.08841 Eigenvalues --- 0.09596 0.09902 0.11099 0.11319 0.11945 Eigenvalues --- 0.18999 0.19919 0.20757 0.24084 0.26314 Eigenvalues --- 0.26660 0.26723 0.27446 0.28037 0.28499 Eigenvalues --- 0.28617 0.28736 0.30897 0.31873 0.31923 Eigenvalues --- 0.31938 0.31941 0.31946 0.31954 0.31964 Eigenvalues --- 0.31968 0.31971 0.31999 0.32034 0.32036 Eigenvalues --- 0.32059 0.32081 0.32320 0.33225 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.46334368D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.99064 0.00936 Iteration 1 RMS(Cart)= 0.00269891 RMS(Int)= 0.00000461 Iteration 2 RMS(Cart)= 0.00000584 RMS(Int)= 0.00000084 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90944 -0.00011 0.00004 -0.00079 -0.00075 2.90869 R2 2.90284 -0.00025 -0.00002 -0.00083 -0.00086 2.90198 R3 2.07592 0.00009 0.00001 0.00016 0.00017 2.07609 R4 2.06991 0.00032 0.00002 0.00077 0.00078 2.07069 R5 2.94466 0.00050 0.00000 0.00196 0.00196 2.94662 R6 2.07561 0.00006 0.00001 -0.00002 -0.00001 2.07561 R7 2.07099 0.00013 0.00000 0.00036 0.00036 2.07135 R8 2.95902 0.00044 -0.00005 0.00236 0.00231 2.96133 R9 2.92590 -0.00019 0.00001 -0.00091 -0.00090 2.92500 R10 2.92186 -0.00012 0.00002 -0.00083 -0.00081 2.92104 R11 2.90990 0.00004 0.00004 -0.00050 -0.00046 2.90945 R12 2.07571 0.00003 0.00002 -0.00014 -0.00012 2.07559 R13 2.07098 0.00017 0.00001 0.00040 0.00040 2.07138 R14 2.07016 0.00027 0.00001 0.00064 0.00065 2.07081 R15 2.07626 0.00011 0.00001 0.00023 0.00023 2.07650 R16 2.92752 0.00031 0.00004 0.00077 0.00081 2.92833 R17 2.07250 0.00011 0.00001 0.00022 0.00022 2.07273 R18 2.07533 0.00012 0.00001 0.00017 0.00018 2.07551 R19 2.94450 -0.00004 -0.00004 0.00061 0.00057 2.94507 R20 2.07010 0.00014 0.00002 0.00021 0.00022 2.07032 R21 2.06934 0.00020 0.00001 0.00040 0.00042 2.06976 R22 2.91403 0.00014 0.00004 -0.00001 0.00003 2.91406 R23 2.07177 0.00013 0.00002 0.00016 0.00017 2.07194 R24 2.06914 0.00025 0.00001 0.00059 0.00060 2.06975 R25 2.07639 0.00012 0.00001 0.00018 0.00019 2.07658 R26 2.07233 0.00007 0.00001 0.00011 0.00011 2.07245 A1 1.79539 -0.00005 -0.00004 0.00043 0.00039 1.79578 A2 1.92486 0.00011 0.00000 0.00129 0.00130 1.92615 A3 1.97290 0.00005 0.00005 -0.00010 -0.00005 1.97285 A4 1.91408 -0.00002 -0.00005 0.00030 0.00025 1.91434 A5 1.98329 -0.00005 0.00000 -0.00127 -0.00127 1.98202 A6 1.87306 -0.00002 0.00002 -0.00052 -0.00050 1.87255 A7 1.85524 0.00014 0.00000 0.00114 0.00114 1.85638 A8 1.90403 -0.00003 -0.00005 0.00138 0.00132 1.90535 A9 1.97185 -0.00005 -0.00002 -0.00087 -0.00089 1.97097 A10 1.91136 -0.00003 0.00003 0.00008 0.00011 1.91147 A11 1.95818 -0.00008 0.00004 -0.00185 -0.00180 1.95638 A12 1.86279 0.00004 -0.00001 0.00020 0.00020 1.86298 A13 1.82459 -0.00026 -0.00002 -0.00097 -0.00099 1.82360 A14 1.97978 0.00012 0.00005 0.00078 0.00083 1.98061 A15 2.00112 0.00019 0.00002 0.00173 0.00176 2.00288 A16 1.95337 0.00007 0.00002 -0.00134 -0.00132 1.95205 A17 1.95044 0.00012 0.00002 0.00019 0.00022 1.95066 A18 1.75978 -0.00021 -0.00009 -0.00038 -0.00047 1.75931 A19 1.84849 -0.00007 0.00001 -0.00042 -0.00041 1.84809 A20 1.91852 -0.00005 0.00001 -0.00071 -0.00070 1.91782 A21 1.96672 -0.00008 0.00004 -0.00219 -0.00216 1.96456 A22 1.90458 0.00009 -0.00004 0.00236 0.00232 1.90690 A23 1.96455 0.00008 0.00000 0.00005 0.00004 1.96460 A24 1.86095 0.00003 -0.00002 0.00102 0.00100 1.86195 A25 1.79703 0.00022 -0.00002 0.00149 0.00147 1.79850 A26 1.98545 -0.00016 -0.00001 -0.00151 -0.00151 1.98394 A27 1.91349 -0.00009 -0.00004 -0.00006 -0.00011 1.91339 A28 1.97168 -0.00004 0.00003 -0.00008 -0.00005 1.97164 A29 1.92379 0.00003 0.00001 0.00085 0.00086 1.92465 A30 1.87213 0.00004 0.00002 -0.00058 -0.00056 1.87157 A31 1.84673 0.00018 0.00002 0.00016 0.00018 1.84691 A32 1.96230 -0.00020 0.00001 -0.00276 -0.00276 1.95954 A33 1.89949 -0.00001 -0.00003 0.00156 0.00152 1.90102 A34 1.97216 0.00000 0.00002 -0.00048 -0.00046 1.97170 A35 1.91894 0.00000 -0.00001 0.00138 0.00137 1.92031 A36 1.86382 0.00004 -0.00001 0.00030 0.00029 1.86411 A37 1.84336 -0.00010 -0.00002 -0.00036 -0.00037 1.84299 A38 1.93915 0.00011 0.00001 0.00131 0.00132 1.94047 A39 1.93986 0.00013 0.00002 0.00097 0.00099 1.94085 A40 1.93057 -0.00007 -0.00001 -0.00075 -0.00076 1.92981 A41 1.95643 -0.00009 0.00002 -0.00234 -0.00231 1.95411 A42 1.85624 0.00002 -0.00003 0.00115 0.00112 1.85736 A43 1.83537 -0.00015 -0.00003 -0.00072 -0.00075 1.83461 A44 1.92335 -0.00003 0.00001 -0.00049 -0.00048 1.92287 A45 1.96778 -0.00007 0.00003 -0.00209 -0.00205 1.96573 A46 1.92143 0.00008 -0.00002 0.00138 0.00136 1.92279 A47 1.95672 0.00016 0.00003 0.00104 0.00107 1.95779 A48 1.86020 0.00000 -0.00002 0.00090 0.00088 1.86108 A49 1.82621 0.00025 0.00002 0.00040 0.00042 1.82663 A50 1.90170 0.00002 -0.00002 0.00186 0.00184 1.90355 A51 1.97472 -0.00019 0.00001 -0.00215 -0.00214 1.97258 A52 1.91740 -0.00006 -0.00002 0.00036 0.00034 1.91774 A53 1.97353 -0.00008 0.00002 -0.00067 -0.00065 1.97288 A54 1.86966 0.00005 -0.00002 0.00033 0.00031 1.86997 D1 -0.59399 -0.00002 -0.00008 0.00312 0.00305 -0.59094 D2 1.46549 0.00001 -0.00007 0.00456 0.00449 1.46998 D3 -2.74892 0.00001 -0.00012 0.00519 0.00507 -2.74385 D4 1.44641 -0.00003 -0.00015 0.00427 0.00412 1.45053 D5 -2.77730 0.00000 -0.00014 0.00570 0.00557 -2.77173 D6 -0.70853 0.00001 -0.00020 0.00634 0.00615 -0.70238 D7 -2.73999 0.00005 -0.00008 0.00445 0.00436 -2.73563 D8 -0.68052 0.00008 -0.00007 0.00588 0.00581 -0.67471 D9 1.38825 0.00008 -0.00013 0.00652 0.00639 1.39464 D10 0.73311 0.00007 0.00006 -0.00160 -0.00154 0.73157 D11 2.87295 0.00009 0.00008 -0.00153 -0.00145 2.87150 D12 -1.31429 -0.00004 0.00008 -0.00332 -0.00325 -1.31754 D13 -1.31493 -0.00002 0.00010 -0.00344 -0.00335 -1.31828 D14 0.82491 0.00000 0.00012 -0.00337 -0.00326 0.82165 D15 2.92085 -0.00012 0.00011 -0.00517 -0.00505 2.91580 D16 2.87215 0.00007 0.00010 -0.00214 -0.00204 2.87011 D17 -1.27119 0.00008 0.00012 -0.00207 -0.00195 -1.27314 D18 0.82475 -0.00004 0.00012 -0.00386 -0.00375 0.82100 D19 0.22177 0.00002 0.00005 -0.00294 -0.00289 0.21888 D20 2.35442 0.00000 0.00008 -0.00480 -0.00472 2.34970 D21 -1.91985 -0.00006 0.00002 -0.00354 -0.00352 -1.92337 D22 -1.83285 -0.00002 0.00009 -0.00524 -0.00515 -1.83800 D23 0.29980 -0.00004 0.00013 -0.00710 -0.00697 0.29283 D24 2.30872 -0.00009 0.00006 -0.00584 -0.00577 2.30295 D25 2.38523 0.00000 0.00005 -0.00440 -0.00435 2.38088 D26 -1.76531 -0.00002 0.00009 -0.00626 -0.00617 -1.77147 D27 0.24361 -0.00007 0.00002 -0.00499 -0.00497 0.23864 D28 0.23425 -0.00005 -0.00001 0.00162 0.00161 0.23586 D29 -1.82095 -0.00009 0.00003 -0.00057 -0.00054 -1.82149 D30 2.38927 -0.00004 0.00002 0.00003 0.00006 2.38932 D31 -1.91559 -0.00006 -0.00006 0.00206 0.00200 -1.91360 D32 2.31239 -0.00011 -0.00003 -0.00013 -0.00015 2.31224 D33 0.23942 -0.00006 -0.00003 0.00048 0.00044 0.23986 D34 2.40853 0.00008 0.00002 0.00321 0.00323 2.41176 D35 0.35333 0.00003 0.00006 0.00103 0.00109 0.35441 D36 -1.71964 0.00008 0.00005 0.00163 0.00168 -1.71796 D37 2.80790 0.00016 0.00010 0.00278 0.00288 2.81078 D38 -1.31473 0.00016 0.00014 0.00059 0.00073 -1.31399 D39 0.74646 0.00008 0.00011 0.00029 0.00040 0.74686 D40 -1.41590 -0.00004 0.00012 0.00112 0.00124 -1.41466 D41 0.74466 -0.00005 0.00016 -0.00107 -0.00091 0.74375 D42 2.80584 -0.00013 0.00013 -0.00137 -0.00124 2.80461 D43 0.65975 0.00001 0.00010 0.00054 0.00064 0.66039 D44 2.82031 0.00000 0.00015 -0.00165 -0.00150 2.81880 D45 -1.40169 -0.00008 0.00012 -0.00195 -0.00183 -1.40353 D46 -2.86734 -0.00016 -0.00011 -0.00289 -0.00300 -2.87034 D47 -0.81749 -0.00008 -0.00012 -0.00139 -0.00151 -0.81900 D48 1.26013 -0.00012 -0.00015 -0.00106 -0.00121 1.25892 D49 1.34372 -0.00003 -0.00011 -0.00299 -0.00310 1.34062 D50 -2.88962 0.00004 -0.00013 -0.00148 -0.00161 -2.89123 D51 -0.81200 0.00001 -0.00016 -0.00115 -0.00131 -0.81332 D52 -0.73405 -0.00005 -0.00009 -0.00130 -0.00140 -0.73544 D53 1.31580 0.00002 -0.00011 0.00020 0.00010 1.31589 D54 -2.88977 -0.00001 -0.00014 0.00053 0.00039 -2.88937 D55 -0.60170 -0.00005 -0.00005 -0.00006 -0.00011 -0.60181 D56 -2.75075 0.00002 -0.00004 0.00083 0.00079 -2.74996 D57 1.43841 -0.00002 -0.00010 0.00103 0.00093 1.43934 D58 1.46279 -0.00010 -0.00005 0.00007 0.00002 1.46281 D59 -0.68626 -0.00003 -0.00004 0.00097 0.00093 -0.68533 D60 -2.78029 -0.00006 -0.00010 0.00117 0.00107 -2.77922 D61 -2.75808 0.00005 -0.00011 0.00293 0.00282 -2.75525 D62 1.37606 0.00012 -0.00010 0.00383 0.00373 1.37979 D63 -0.71797 0.00008 -0.00016 0.00402 0.00386 -0.71410 D64 -0.34193 -0.00006 -0.00009 0.00016 0.00007 -0.34186 D65 1.75215 -0.00013 -0.00010 -0.00025 -0.00035 1.75180 D66 -2.46764 0.00005 -0.00012 0.00267 0.00255 -2.46509 D67 -2.49628 0.00007 -0.00013 0.00380 0.00367 -2.49261 D68 -0.40220 -0.00001 -0.00014 0.00339 0.00326 -0.39894 D69 1.66119 0.00018 -0.00016 0.00631 0.00615 1.66735 D70 1.70650 0.00003 -0.00012 0.00279 0.00266 1.70916 D71 -2.48260 -0.00005 -0.00013 0.00238 0.00225 -2.48036 D72 -0.41922 0.00014 -0.00015 0.00529 0.00514 -0.41407 D73 -0.11722 0.00003 0.00002 -0.00078 -0.00076 -0.11798 D74 1.95295 0.00002 -0.00002 0.00019 0.00018 1.95313 D75 -2.25424 -0.00004 -0.00001 -0.00036 -0.00037 -2.25461 D76 -2.21693 -0.00001 0.00002 -0.00173 -0.00171 -2.21864 D77 -0.14676 -0.00002 -0.00002 -0.00075 -0.00077 -0.14753 D78 1.92923 -0.00007 -0.00001 -0.00130 -0.00132 1.92791 D79 1.99777 0.00006 0.00004 -0.00116 -0.00112 1.99666 D80 -2.21524 0.00006 0.00001 -0.00019 -0.00018 -2.21542 D81 -0.13925 0.00000 0.00001 -0.00073 -0.00073 -0.13998 D82 0.53465 0.00006 0.00006 0.00127 0.00133 0.53598 D83 -1.50441 -0.00008 0.00008 -0.00129 -0.00121 -1.50561 D84 2.69114 -0.00005 0.00010 -0.00152 -0.00142 2.68972 D85 -1.53681 0.00013 0.00008 0.00155 0.00163 -1.53518 D86 2.70732 0.00000 0.00010 -0.00101 -0.00091 2.70641 D87 0.61968 0.00003 0.00012 -0.00124 -0.00112 0.61856 D88 2.67880 -0.00003 0.00010 -0.00116 -0.00106 2.67774 D89 0.63974 -0.00016 0.00012 -0.00372 -0.00360 0.63614 D90 -1.44790 -0.00013 0.00014 -0.00395 -0.00381 -1.45171 Item Value Threshold Converged? Maximum Force 0.000498 0.000450 NO RMS Force 0.000115 0.000300 YES Maximum Displacement 0.013914 0.001800 NO RMS Displacement 0.002698 0.001200 NO Predicted change in Energy=-9.055333D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025881 0.017180 -0.013910 2 6 0 -0.015751 -0.001523 1.525156 3 6 0 1.483234 -0.008066 1.954536 4 6 0 2.268203 0.336641 0.642782 5 6 0 1.215679 0.854300 -0.354529 6 1 0 1.534879 0.763040 -1.398852 7 1 0 1.006359 1.917076 -0.169782 8 1 0 2.735543 -0.571023 0.237664 9 1 0 3.076285 1.057344 0.813333 10 6 0 1.802337 0.988230 3.095323 11 6 0 3.145850 0.515309 3.705732 12 6 0 3.303243 -0.972724 3.270079 13 6 0 1.970855 -1.333567 2.582720 14 1 0 1.240523 -1.664764 3.334026 15 1 0 2.071325 -2.143774 1.850461 16 1 0 4.133666 -1.073359 2.561264 17 1 0 3.527279 -1.636787 4.111760 18 1 0 3.983004 1.116005 3.333441 19 1 0 3.146358 0.625341 4.795461 20 1 0 1.833951 2.026679 2.743637 21 1 0 1.006148 0.932591 3.849830 22 1 0 -0.500930 0.909750 1.900100 23 1 0 -0.568701 -0.849450 1.945549 24 1 0 0.094266 -1.000738 -0.409342 25 1 0 -0.954758 0.421320 -0.431704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539212 0.000000 3 C 2.480493 1.559284 0.000000 4 C 2.407514 2.471717 1.567066 0.000000 5 C 1.535664 2.404593 2.479322 1.539612 0.000000 6 H 2.215930 3.396886 3.441291 2.210849 1.095823 7 H 2.167815 2.756546 2.906253 2.179515 1.098835 8 H 2.834561 3.090564 2.198374 1.098354 2.166153 9 H 3.374864 3.344934 2.230528 1.096128 2.206123 10 C 3.735324 2.598168 1.547846 2.580030 3.501939 11 C 4.913628 3.875274 2.470809 3.191214 4.508457 12 C 4.779912 3.873462 2.444105 3.112624 4.564397 13 C 3.543156 2.615222 1.545750 2.577085 3.739583 14 H 3.954919 2.759820 2.169458 3.507782 4.466736 15 H 3.541733 3.008480 2.217641 2.765811 3.818711 16 H 5.012247 4.409083 2.920232 3.024669 4.553280 17 H 5.690492 4.681631 3.388874 4.184913 5.612196 18 H 5.336978 4.528665 3.068186 3.284448 4.618192 19 H 5.793358 4.592035 3.352318 4.254320 5.504755 20 H 3.886017 3.003281 2.210400 2.731006 3.369772 21 H 4.102627 2.705727 2.169006 3.497584 4.210305 22 H 2.164668 1.098363 2.186838 3.094738 2.834286 23 H 2.210244 1.096113 2.217757 3.339467 3.373001 24 H 1.098617 2.180096 2.915913 2.760716 2.168349 25 H 1.095762 2.211297 3.438360 3.398407 2.214549 6 7 8 9 10 6 H 0.000000 7 H 1.766846 0.000000 8 H 2.428889 3.057241 0.000000 9 H 2.712251 2.447498 1.760420 0.000000 10 C 4.507754 3.486724 3.386496 2.614421 0.000000 11 C 5.358486 4.643487 3.657317 2.943572 1.549606 12 C 5.285727 5.045717 3.111140 3.195041 2.475601 13 C 4.520924 4.367287 2.581765 3.173195 2.383674 14 H 5.327383 5.016081 3.608159 4.139298 2.722313 15 H 4.392651 4.658974 2.348584 3.511800 3.381048 16 H 5.080214 5.116772 2.757936 2.951815 3.157604 17 H 6.332115 6.108730 4.095281 4.282682 3.301407 18 H 5.339710 4.666337 3.739794 2.678904 2.197348 19 H 6.401979 5.558939 4.730071 4.006106 2.197396 20 H 4.341249 3.030665 3.720326 2.491803 1.096840 21 H 5.277970 4.138417 4.277781 3.677139 1.098315 22 H 3.879321 2.751552 3.928250 3.741566 2.596104 23 H 4.267341 3.822186 3.729936 4.266580 3.212611 24 H 2.483024 3.066422 2.753110 3.824013 4.376777 25 H 2.692664 2.480296 3.879577 4.266609 4.512525 11 12 13 14 15 11 C 0.000000 12 C 1.558464 0.000000 13 C 2.461729 1.542053 0.000000 14 H 2.919101 2.176653 1.098879 0.000000 15 H 3.415751 2.214564 1.096692 1.766535 0.000000 16 H 2.193047 1.096425 2.178513 3.052408 2.429872 17 H 2.223031 1.095262 2.202808 2.415555 2.736843 18 H 1.095565 2.197471 3.257719 3.905621 4.059545 19 H 1.095270 2.214772 3.180463 3.318520 4.182907 20 H 2.220573 3.381180 3.366881 3.785163 4.271626 21 H 2.184768 3.040227 2.769783 2.658427 3.820484 22 H 4.088385 4.460077 3.407076 3.422999 3.992866 23 H 4.331131 4.094084 2.662649 2.421961 2.941778 24 H 5.342696 4.882260 3.547506 3.970849 3.212788 25 H 5.825993 5.811810 4.552537 4.832363 4.576590 16 17 18 19 20 16 H 0.000000 17 H 1.757610 0.000000 18 H 2.326429 2.896780 0.000000 19 H 2.975230 2.393694 1.754489 0.000000 20 H 3.864218 4.261467 2.407410 2.810007 0.000000 21 H 3.932633 3.609212 3.026875 2.359898 1.762371 22 H 5.084225 5.253833 4.711971 4.665481 2.722270 23 H 4.747788 4.699938 5.148522 4.909039 3.831683 24 H 5.014631 5.712311 5.797527 6.248950 4.704576 25 H 6.089662 6.705783 6.248232 6.647107 4.520715 21 22 23 24 25 21 H 0.000000 22 H 2.464397 0.000000 23 H 3.046655 1.761092 0.000000 24 H 4.765485 3.055774 2.451108 0.000000 25 H 4.736886 2.425250 2.723092 1.767259 0.000000 Stoichiometry C9H16 Framework group C1[X(C9H16)] Deg. of freedom 69 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 2.465405 0.478807 -0.066607 2 6 0 1.223590 1.037517 0.650968 3 6 0 0.006037 0.218118 0.124169 4 6 0 0.647779 -0.995239 -0.631892 5 6 0 2.130979 -1.012202 -0.219297 6 1 0 2.769475 -1.534689 -0.940518 7 1 0 2.251201 -1.518465 0.748527 8 1 0 0.575331 -0.839984 -1.716802 9 1 0 0.140015 -1.942130 -0.414936 10 6 0 -0.956627 -0.245133 1.244214 11 6 0 -2.293003 -0.586853 0.538093 12 6 0 -2.240522 0.146937 -0.835809 13 6 0 -0.963829 1.010131 -0.782152 14 1 0 -1.186396 1.977510 -0.310795 15 1 0 -0.547139 1.222203 -1.774184 16 1 0 -2.169765 -0.582320 -1.651483 17 1 0 -3.136913 0.746233 -1.027973 18 1 0 -2.399215 -1.667622 0.393448 19 1 0 -3.151402 -0.269174 1.139631 20 1 0 -0.550132 -1.085046 1.820726 21 1 0 -1.105459 0.582484 1.950750 22 1 0 1.331100 0.880654 1.732743 23 1 0 1.091756 2.115115 0.499753 24 1 0 2.572106 0.937636 -1.059104 25 1 0 3.396590 0.665087 0.480099 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2027804 1.1550720 1.1269187 Standard basis: 6-31G(d) (6D, 7F) There are 167 symmetry adapted cartesian basis functions of A symmetry. There are 167 symmetry adapted basis functions of A symmetry. 167 basis functions, 316 primitive gaussians, 167 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 486.0916133685 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 167 RedAO= T EigKep= 2.66D-03 NBF= 167 NBsUse= 167 1.00D-06 EigRej= -1.00D+00 NBFU= 167 Initial guess from the checkpoint file: "/tmp/webmo-5066/201050/Gau-10360.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001850 -0.000257 0.000095 Ang= 0.21 deg. 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. SCF Done: E(RB3LYP) = -352.598799307 A.U. after 8 cycles NFock= 8 Conv=0.23D-08 -V/T= 2.0101 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 0.000061780 -0.000022537 0.000075093 2 6 -0.000001001 0.000010928 -0.000041072 3 6 -0.000064315 -0.000158889 0.000221977 4 6 0.000000119 0.000098513 -0.000078805 5 6 0.000035672 -0.000065974 0.000089914 6 1 -0.000020216 -0.000001828 -0.000095022 7 1 -0.000017377 0.000017811 0.000025084 8 1 -0.000005971 -0.000022425 -0.000027252 9 1 0.000012556 0.000010318 0.000007221 10 6 0.000071233 0.000031055 -0.000103836 11 6 -0.000044188 0.000091086 0.000047643 12 6 -0.000008463 -0.000087517 0.000045872 13 6 0.000058003 0.000143217 -0.000124364 14 1 -0.000001568 -0.000024429 0.000019820 15 1 -0.000027745 -0.000088338 -0.000040534 16 1 0.000010807 -0.000017307 -0.000046746 17 1 0.000041631 -0.000004590 0.000021512 18 1 0.000009791 0.000042299 0.000016985 19 1 -0.000005961 -0.000005296 0.000036656 20 1 -0.000042189 0.000072659 0.000005794 21 1 -0.000001722 0.000006224 0.000043521 22 1 -0.000027195 -0.000003892 0.000014931 23 1 -0.000017715 -0.000060850 -0.000016837 24 1 0.000011034 -0.000013020 -0.000025316 25 1 -0.000026999 0.000052781 -0.000072239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000221977 RMS 0.000058245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000130605 RMS 0.000025691 Search for a local minimum. Step number 4 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.22D-05 DEPred=-9.06D-06 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-02 DXNew= 8.4853D-01 9.0243D-02 Trust test= 1.35D+00 RLast= 3.01D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00249 0.00285 0.00470 0.00483 0.01905 Eigenvalues --- 0.01979 0.02066 0.02179 0.04006 0.04071 Eigenvalues --- 0.04211 0.04267 0.04390 0.04672 0.04796 Eigenvalues --- 0.04954 0.05082 0.05172 0.05302 0.05540 Eigenvalues --- 0.05598 0.05631 0.05725 0.06139 0.06776 Eigenvalues --- 0.06864 0.07022 0.07045 0.07131 0.07196 Eigenvalues --- 0.07248 0.07516 0.08541 0.08745 0.08852 Eigenvalues --- 0.09593 0.09903 0.11106 0.11324 0.11942 Eigenvalues --- 0.19073 0.19920 0.20869 0.23254 0.26308 Eigenvalues --- 0.26661 0.26737 0.27501 0.28040 0.28502 Eigenvalues --- 0.28731 0.28992 0.30982 0.31871 0.31918 Eigenvalues --- 0.31923 0.31940 0.31943 0.31947 0.31957 Eigenvalues --- 0.31966 0.31969 0.31992 0.32011 0.32034 Eigenvalues --- 0.32044 0.32078 0.32254 0.32656 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-3.23387001D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.09080 -0.08063 -0.01016 Iteration 1 RMS(Cart)= 0.00203164 RMS(Int)= 0.00000204 Iteration 2 RMS(Cart)= 0.00000270 RMS(Int)= 0.00000046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90869 0.00002 -0.00011 0.00013 0.00002 2.90871 R2 2.90198 -0.00003 -0.00005 -0.00018 -0.00023 2.90175 R3 2.07609 0.00002 0.00001 0.00005 0.00006 2.07614 R4 2.07069 0.00007 0.00005 0.00023 0.00029 2.07098 R5 2.94662 0.00005 0.00017 0.00034 0.00051 2.94713 R6 2.07561 0.00002 -0.00002 0.00006 0.00004 2.07565 R7 2.07135 0.00004 0.00003 0.00014 0.00017 2.07153 R8 2.96133 0.00010 0.00027 0.00042 0.00068 2.96201 R9 2.92500 0.00007 -0.00009 0.00025 0.00016 2.92516 R10 2.92104 -0.00004 -0.00009 -0.00025 -0.00034 2.92070 R11 2.90945 -0.00005 -0.00009 -0.00033 -0.00042 2.90902 R12 2.07559 0.00003 -0.00003 0.00009 0.00006 2.07565 R13 2.07138 0.00001 0.00003 0.00004 0.00007 2.07145 R14 2.07081 0.00009 0.00005 0.00028 0.00033 2.07113 R15 2.07650 0.00002 0.00001 0.00006 0.00008 2.07658 R16 2.92833 0.00001 0.00003 0.00009 0.00012 2.92845 R17 2.07273 0.00007 0.00001 0.00022 0.00024 2.07297 R18 2.07551 0.00002 0.00000 0.00007 0.00007 2.07558 R19 2.94507 0.00013 0.00009 0.00058 0.00068 2.94575 R20 2.07032 0.00003 0.00000 0.00008 0.00008 2.07040 R21 2.06976 0.00003 0.00002 0.00010 0.00012 2.06988 R22 2.91406 0.00004 -0.00004 0.00011 0.00007 2.91413 R23 2.07194 0.00004 0.00000 0.00011 0.00011 2.07205 R24 2.06975 0.00003 0.00004 0.00009 0.00013 2.06988 R25 2.07658 0.00003 0.00000 0.00008 0.00009 2.07667 R26 2.07245 0.00009 0.00000 0.00028 0.00029 2.07274 A1 1.79578 0.00003 0.00008 0.00041 0.00048 1.79626 A2 1.92615 0.00001 0.00012 0.00011 0.00022 1.92638 A3 1.97285 0.00001 -0.00006 0.00033 0.00027 1.97312 A4 1.91434 -0.00002 0.00007 -0.00020 -0.00013 1.91421 A5 1.98202 -0.00004 -0.00012 -0.00058 -0.00069 1.98132 A6 1.87255 0.00001 -0.00007 -0.00006 -0.00013 1.87242 A7 1.85638 -0.00002 0.00010 0.00027 0.00037 1.85675 A8 1.90535 0.00000 0.00018 0.00000 0.00018 1.90553 A9 1.97097 0.00000 -0.00006 -0.00027 -0.00033 1.97064 A10 1.91147 0.00000 -0.00002 -0.00002 -0.00005 1.91143 A11 1.95638 0.00003 -0.00021 0.00005 -0.00016 1.95622 A12 1.86298 0.00000 0.00003 -0.00003 -0.00001 1.86298 A13 1.82360 -0.00002 -0.00007 -0.00017 -0.00024 1.82335 A14 1.98061 0.00001 0.00002 0.00020 0.00023 1.98084 A15 2.00288 0.00000 0.00013 0.00023 0.00036 2.00324 A16 1.95205 -0.00001 -0.00014 -0.00050 -0.00064 1.95141 A17 1.95066 0.00000 -0.00001 -0.00025 -0.00026 1.95040 A18 1.75931 0.00002 0.00005 0.00047 0.00053 1.75984 A19 1.84809 0.00000 -0.00005 -0.00015 -0.00021 1.84788 A20 1.91782 0.00000 -0.00008 0.00008 0.00000 1.91782 A21 1.96456 0.00000 -0.00024 -0.00002 -0.00026 1.96430 A22 1.90690 -0.00001 0.00026 -0.00010 0.00016 1.90705 A23 1.96460 0.00001 0.00001 0.00007 0.00008 1.96468 A24 1.86195 0.00000 0.00012 0.00012 0.00024 1.86219 A25 1.79850 0.00002 0.00016 -0.00004 0.00012 1.79862 A26 1.98394 -0.00003 -0.00013 -0.00034 -0.00046 1.98347 A27 1.91339 -0.00001 0.00003 -0.00004 0.00000 1.91339 A28 1.97164 0.00002 -0.00004 0.00046 0.00042 1.97205 A29 1.92465 -0.00001 0.00007 -0.00012 -0.00005 1.92459 A30 1.87157 0.00001 -0.00008 0.00006 -0.00002 1.87155 A31 1.84691 0.00001 0.00000 0.00017 0.00016 1.84708 A32 1.95954 0.00001 -0.00026 0.00029 0.00003 1.95957 A33 1.90102 0.00000 0.00017 0.00004 0.00022 1.90124 A34 1.97170 0.00001 -0.00007 0.00032 0.00025 1.97196 A35 1.92031 -0.00003 0.00013 -0.00053 -0.00040 1.91991 A36 1.86411 -0.00001 0.00004 -0.00031 -0.00027 1.86384 A37 1.84299 -0.00002 -0.00002 0.00004 0.00002 1.84301 A38 1.94047 0.00000 0.00011 -0.00004 0.00007 1.94054 A39 1.94085 0.00001 0.00007 0.00000 0.00007 1.94092 A40 1.92981 0.00001 -0.00006 0.00023 0.00016 1.92998 A41 1.95411 0.00001 -0.00024 -0.00013 -0.00036 1.95375 A42 1.85736 -0.00001 0.00013 -0.00010 0.00003 1.85740 A43 1.83461 -0.00001 -0.00004 -0.00005 -0.00009 1.83453 A44 1.92287 0.00002 -0.00005 0.00026 0.00021 1.92307 A45 1.96573 0.00000 -0.00022 -0.00007 -0.00029 1.96544 A46 1.92279 -0.00003 0.00015 -0.00035 -0.00021 1.92258 A47 1.95779 0.00003 0.00007 0.00027 0.00034 1.95812 A48 1.86108 -0.00001 0.00010 -0.00006 0.00004 1.86113 A49 1.82663 0.00002 0.00001 0.00000 0.00001 1.82664 A50 1.90355 -0.00001 0.00019 -0.00006 0.00013 1.90368 A51 1.97258 0.00000 -0.00020 0.00023 0.00003 1.97261 A52 1.91774 -0.00002 0.00005 -0.00030 -0.00025 1.91749 A53 1.97288 0.00001 -0.00008 0.00045 0.00037 1.97326 A54 1.86997 -0.00001 0.00005 -0.00034 -0.00029 1.86968 D1 -0.59094 0.00001 0.00036 0.00224 0.00260 -0.58834 D2 1.46998 0.00000 0.00048 0.00236 0.00284 1.47282 D3 -2.74385 0.00000 0.00060 0.00215 0.00275 -2.74111 D4 1.45053 0.00001 0.00054 0.00227 0.00281 1.45334 D5 -2.77173 0.00000 0.00066 0.00239 0.00305 -2.76869 D6 -0.70238 0.00000 0.00077 0.00218 0.00295 -0.69943 D7 -2.73563 0.00004 0.00049 0.00249 0.00298 -2.73265 D8 -0.67471 0.00002 0.00061 0.00261 0.00322 -0.67149 D9 1.39464 0.00002 0.00072 0.00241 0.00313 1.39777 D10 0.73157 0.00000 -0.00020 -0.00034 -0.00054 0.73103 D11 2.87150 0.00002 -0.00022 0.00001 -0.00021 2.87130 D12 -1.31754 0.00001 -0.00038 -0.00017 -0.00054 -1.31808 D13 -1.31828 -0.00001 -0.00041 -0.00058 -0.00099 -1.31927 D14 0.82165 0.00000 -0.00042 -0.00023 -0.00066 0.82100 D15 2.91580 -0.00001 -0.00058 -0.00041 -0.00099 2.91480 D16 2.87011 0.00002 -0.00029 0.00002 -0.00027 2.86984 D17 -1.27314 0.00004 -0.00031 0.00037 0.00006 -1.27308 D18 0.82100 0.00002 -0.00047 0.00019 -0.00027 0.82073 D19 0.21888 -0.00001 -0.00032 -0.00318 -0.00349 0.21538 D20 2.34970 -0.00004 -0.00052 -0.00379 -0.00431 2.34539 D21 -1.92337 0.00000 -0.00034 -0.00287 -0.00321 -1.92658 D22 -1.83800 0.00000 -0.00057 -0.00331 -0.00388 -1.84188 D23 0.29283 -0.00003 -0.00077 -0.00393 -0.00470 0.28813 D24 2.30295 0.00001 -0.00059 -0.00301 -0.00360 2.29934 D25 2.38088 -0.00001 -0.00045 -0.00329 -0.00375 2.37714 D26 -1.77147 -0.00004 -0.00066 -0.00391 -0.00457 -1.77604 D27 0.23864 0.00000 -0.00048 -0.00299 -0.00347 0.23517 D28 0.23586 0.00000 0.00015 0.00289 0.00305 0.23891 D29 -1.82149 0.00001 -0.00008 0.00306 0.00298 -1.81851 D30 2.38932 0.00001 -0.00002 0.00287 0.00285 2.39217 D31 -1.91360 0.00000 0.00025 0.00304 0.00329 -1.91031 D32 2.31224 0.00002 0.00002 0.00321 0.00322 2.31546 D33 0.23986 0.00001 0.00008 0.00302 0.00309 0.24296 D34 2.41176 -0.00001 0.00027 0.00291 0.00317 2.41494 D35 0.35441 0.00000 0.00003 0.00307 0.00311 0.35752 D36 -1.71796 0.00000 0.00009 0.00288 0.00298 -1.71499 D37 2.81078 0.00001 0.00015 -0.00057 -0.00042 2.81036 D38 -1.31399 0.00003 -0.00009 0.00012 0.00003 -1.31396 D39 0.74686 0.00003 -0.00009 -0.00006 -0.00015 0.74671 D40 -1.41466 -0.00002 -0.00002 -0.00101 -0.00102 -1.41569 D41 0.74375 0.00001 -0.00026 -0.00032 -0.00058 0.74317 D42 2.80461 0.00000 -0.00026 -0.00050 -0.00076 2.80385 D43 0.66039 -0.00002 -0.00005 -0.00125 -0.00131 0.65908 D44 2.81880 0.00001 -0.00030 -0.00057 -0.00086 2.81794 D45 -1.40353 0.00000 -0.00029 -0.00074 -0.00104 -1.40457 D46 -2.87034 -0.00001 -0.00016 -0.00027 -0.00043 -2.87077 D47 -0.81900 -0.00002 0.00000 -0.00065 -0.00066 -0.81966 D48 1.25892 -0.00004 0.00005 -0.00097 -0.00092 1.25800 D49 1.34062 0.00002 -0.00016 -0.00002 -0.00017 1.34044 D50 -2.89123 0.00000 0.00000 -0.00040 -0.00040 -2.89163 D51 -0.81332 -0.00002 0.00005 -0.00071 -0.00066 -0.81398 D52 -0.73544 0.00002 -0.00003 0.00041 0.00038 -0.73506 D53 1.31589 0.00001 0.00013 0.00003 0.00016 1.31605 D54 -2.88937 -0.00001 0.00018 -0.00029 -0.00010 -2.88948 D55 -0.60181 0.00001 0.00004 -0.00159 -0.00155 -0.60336 D56 -2.74996 0.00002 0.00012 -0.00141 -0.00129 -2.75125 D57 1.43934 0.00000 0.00020 -0.00171 -0.00151 1.43783 D58 1.46281 0.00000 0.00005 -0.00164 -0.00158 1.46123 D59 -0.68533 0.00001 0.00013 -0.00146 -0.00133 -0.68666 D60 -2.77922 -0.00001 0.00021 -0.00175 -0.00154 -2.78077 D61 -2.75525 0.00000 0.00037 -0.00151 -0.00114 -2.75639 D62 1.37979 0.00001 0.00045 -0.00133 -0.00088 1.37891 D63 -0.71410 -0.00001 0.00053 -0.00162 -0.00110 -0.71520 D64 -0.34186 0.00002 0.00010 0.00172 0.00183 -0.34004 D65 1.75180 0.00002 0.00008 0.00200 0.00208 1.75388 D66 -2.46509 0.00002 0.00036 0.00185 0.00221 -2.46288 D67 -2.49261 -0.00001 0.00047 0.00105 0.00152 -2.49109 D68 -0.39894 -0.00001 0.00045 0.00132 0.00177 -0.39717 D69 1.66735 -0.00001 0.00073 0.00118 0.00191 1.66925 D70 1.70916 0.00002 0.00038 0.00160 0.00197 1.71113 D71 -2.48036 0.00002 0.00035 0.00187 0.00222 -2.47814 D72 -0.41407 0.00002 0.00063 0.00173 0.00236 -0.41171 D73 -0.11798 0.00001 -0.00009 -0.00133 -0.00142 -0.11940 D74 1.95313 -0.00002 0.00003 -0.00164 -0.00161 1.95152 D75 -2.25461 -0.00002 -0.00002 -0.00159 -0.00161 -2.25622 D76 -2.21864 0.00002 -0.00018 -0.00143 -0.00161 -2.22025 D77 -0.14753 -0.00001 -0.00005 -0.00175 -0.00180 -0.14933 D78 1.92791 -0.00001 -0.00010 -0.00169 -0.00180 1.92611 D79 1.99666 0.00001 -0.00015 -0.00138 -0.00153 1.99513 D80 -2.21542 -0.00001 -0.00002 -0.00169 -0.00172 -2.21714 D81 -0.13998 -0.00001 -0.00008 -0.00164 -0.00172 -0.14169 D82 0.53598 -0.00002 0.00005 0.00053 0.00058 0.53657 D83 -1.50561 -0.00001 -0.00020 0.00074 0.00055 -1.50507 D84 2.68972 0.00001 -0.00024 0.00108 0.00085 2.69057 D85 -1.53518 -0.00002 0.00006 0.00043 0.00049 -1.53468 D86 2.70641 -0.00001 -0.00019 0.00065 0.00046 2.70687 D87 0.61856 0.00001 -0.00023 0.00099 0.00076 0.61932 D88 2.67774 -0.00001 -0.00021 0.00057 0.00037 2.67811 D89 0.63614 0.00000 -0.00045 0.00079 0.00033 0.63647 D90 -1.45171 0.00002 -0.00050 0.00113 0.00063 -1.45108 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.008687 0.001800 NO RMS Displacement 0.002032 0.001200 NO Predicted change in Energy=-8.968000D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026355 0.019039 -0.014153 2 6 0 -0.016016 -0.003487 1.524869 3 6 0 1.483129 -0.009374 1.954679 4 6 0 2.268190 0.334448 0.642317 5 6 0 1.216118 0.855060 -0.353587 6 1 0 1.534395 0.765153 -1.398491 7 1 0 1.008234 1.917822 -0.166900 8 1 0 2.733233 -0.574044 0.236325 9 1 0 3.077879 1.053359 0.813032 10 6 0 1.802357 0.988749 3.093944 11 6 0 3.145475 0.516371 3.705798 12 6 0 3.303852 -0.972039 3.270504 13 6 0 1.971406 -1.333998 2.583760 14 1 0 1.241567 -1.664886 3.335748 15 1 0 2.071587 -2.145030 1.852147 16 1 0 4.133974 -1.072500 2.561225 17 1 0 3.528879 -1.635409 4.112559 18 1 0 3.982851 1.117414 3.334443 19 1 0 3.144797 0.626224 4.795610 20 1 0 1.834175 2.026757 2.740585 21 1 0 1.006112 0.934751 3.848566 22 1 0 -0.502402 0.906130 1.902330 23 1 0 -0.567934 -0.853362 1.942916 24 1 0 0.092045 -0.998034 -0.412360 25 1 0 -0.954582 0.425917 -0.431130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539221 0.000000 3 C 2.481058 1.559554 0.000000 4 C 2.407358 2.471982 1.567428 0.000000 5 C 1.535540 2.404964 2.479241 1.539389 0.000000 6 H 2.215630 3.397148 3.441842 2.211077 1.095996 7 H 2.167736 2.757281 2.905290 2.179311 1.098877 8 H 2.833692 3.089378 2.198717 1.098386 2.166096 9 H 3.374955 3.346016 2.230692 1.096163 2.206009 10 C 3.734272 2.598656 1.547928 2.579842 3.499574 11 C 4.913845 3.875788 2.471076 3.191808 4.507298 12 C 4.781369 3.873870 2.444004 3.112374 4.564095 13 C 3.545548 2.615599 1.545569 2.577012 3.740380 14 H 3.957912 2.760625 2.169429 3.507971 4.467882 15 H 3.545086 3.008556 2.217616 2.765891 3.820685 16 H 5.013219 4.408996 2.919780 3.023716 4.552527 17 H 5.692682 4.682477 3.389030 4.184764 5.612286 18 H 5.337907 4.530112 3.069529 3.286432 4.617922 19 H 5.792987 4.591843 3.352016 4.254811 5.503308 20 H 3.883437 3.003842 2.210591 2.730386 3.365824 21 H 4.101843 2.706401 2.169269 3.497605 4.208152 22 H 2.164823 1.098386 2.187058 3.096875 2.836386 23 H 2.210093 1.096205 2.217953 3.338571 3.372755 24 H 1.098647 2.180288 2.918122 2.761061 2.168168 25 H 1.095913 2.211611 3.438604 3.398075 2.214072 6 7 8 9 10 6 H 0.000000 7 H 1.767005 0.000000 8 H 2.429668 3.057385 0.000000 9 H 2.712239 2.447650 1.760628 0.000000 10 C 4.505971 3.482371 3.387453 2.614133 0.000000 11 C 5.358287 4.640005 3.660081 2.942961 1.549669 12 C 5.286619 5.043502 3.112917 3.192565 2.475955 13 C 4.522802 4.366711 2.582318 3.171629 2.384118 14 H 5.329527 5.015853 3.608522 4.138235 2.723001 15 H 4.395952 4.659833 2.348756 3.510282 3.381585 16 H 5.080761 5.114190 2.759655 2.948015 3.157369 17 H 6.333430 6.106789 4.096918 4.280158 3.302221 18 H 5.340383 4.663518 3.744450 2.679662 2.197487 19 H 6.401530 5.555145 4.732559 4.005977 2.197553 20 H 4.337449 3.024486 3.720724 2.491940 1.096966 21 H 5.276311 4.134054 4.278750 3.677058 1.098352 22 H 3.881216 2.754498 3.928845 3.745219 2.595897 23 H 4.266660 3.822969 3.726685 4.266636 3.215046 24 H 2.482269 3.066247 2.752533 3.824265 4.377972 25 H 2.691816 2.479565 3.878840 4.266423 4.510392 11 12 13 14 15 11 C 0.000000 12 C 1.558823 0.000000 13 C 2.461965 1.542092 0.000000 14 H 2.918850 2.176537 1.098925 0.000000 15 H 3.416477 2.214977 1.096844 1.766506 0.000000 16 H 2.193556 1.096482 2.178438 3.052347 2.430340 17 H 2.223198 1.095332 2.203133 2.415801 2.737311 18 H 1.095607 2.197940 3.258659 3.905871 4.061240 19 H 1.095335 2.214879 3.179874 3.317027 4.182775 20 H 2.220902 3.381352 3.367209 3.785978 4.271943 21 H 2.184559 3.041318 2.771056 2.660176 3.821777 22 H 4.087960 4.459483 3.406207 3.421438 3.992182 23 H 4.332820 4.094790 2.662694 2.423396 2.940020 24 H 5.345660 4.886704 3.552690 3.976733 3.219034 25 H 5.825188 5.812972 4.555026 4.835690 4.580483 16 17 18 19 20 16 H 0.000000 17 H 1.757738 0.000000 18 H 2.327321 2.896479 0.000000 19 H 2.976006 2.393546 1.754597 0.000000 20 H 3.863500 4.262134 2.407567 2.811112 0.000000 21 H 3.933170 3.611062 3.026329 2.359249 1.762325 22 H 5.083808 5.253166 4.713076 4.663848 2.723614 23 H 4.747449 4.701364 5.150724 4.910337 3.834253 24 H 5.018461 5.717776 5.801036 6.251437 4.703769 25 H 6.090390 6.707875 6.247875 6.645588 4.516595 21 22 23 24 25 21 H 0.000000 22 H 2.462573 0.000000 23 H 3.050652 1.761180 0.000000 24 H 4.767250 3.055650 2.450270 0.000000 25 H 4.734874 2.424893 2.724362 1.767319 0.000000 Stoichiometry C9H16 Framework group C1[X(C9H16)] Deg. of freedom 69 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 2.466197 0.477696 -0.064521 2 6 0 1.223903 1.037578 0.651328 3 6 0 0.005875 0.218848 0.123790 4 6 0 0.647743 -0.992849 -0.635568 5 6 0 2.130014 -1.012441 -0.220589 6 1 0 2.769567 -1.534157 -0.941694 7 1 0 2.247934 -1.520722 0.746507 8 1 0 0.577086 -0.833857 -1.720087 9 1 0 0.138626 -1.939891 -0.422299 10 6 0 -0.955276 -0.248244 1.243654 11 6 0 -2.292622 -0.588159 0.538363 12 6 0 -2.241183 0.147894 -0.834776 13 6 0 -0.965034 1.011902 -0.780193 14 1 0 -1.188261 1.978145 -0.306715 15 1 0 -0.548922 1.226740 -1.772041 16 1 0 -2.170014 -0.579954 -1.651749 17 1 0 -3.138337 0.746631 -1.025516 18 1 0 -2.399761 -1.668692 0.392338 19 1 0 -3.150320 -0.270604 1.141084 20 1 0 -0.547604 -1.089683 1.817343 21 1 0 -1.103789 0.577063 1.953013 22 1 0 1.330002 0.881514 1.733381 23 1 0 1.093136 2.115252 0.499063 24 1 0 2.576157 0.937922 -1.056047 25 1 0 3.396811 0.660944 0.484480 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2023443 1.1550000 1.1267657 Standard basis: 6-31G(d) (6D, 7F) There are 167 symmetry adapted cartesian basis functions of A symmetry. There are 167 symmetry adapted basis functions of A symmetry. 167 basis functions, 316 primitive gaussians, 167 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 486.0636963243 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 167 RedAO= T EigKep= 2.66D-03 NBF= 167 NBsUse= 167 1.00D-06 EigRej= -1.00D+00 NBFU= 167 Initial guess from the checkpoint file: "/tmp/webmo-5066/201050/Gau-10360.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000922 -0.000101 0.000011 Ang= -0.11 deg. 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. SCF Done: E(RB3LYP) = -352.598799383 A.U. after 7 cycles NFock= 7 Conv=0.42D-08 -V/T= 2.0101 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 -0.000027084 -0.000021793 -0.000029156 2 6 0.000005827 0.000000352 0.000062728 3 6 -0.000001560 -0.000081267 -0.000049913 4 6 -0.000013748 0.000085518 0.000071552 5 6 0.000037791 -0.000001986 -0.000039493 6 1 -0.000011168 0.000017750 0.000017423 7 1 -0.000008606 -0.000001351 0.000019703 8 1 -0.000013311 -0.000012231 -0.000015597 9 1 0.000010493 -0.000019686 -0.000008264 10 6 -0.000001700 0.000032122 -0.000034490 11 6 0.000016435 -0.000026830 -0.000032104 12 6 -0.000001785 0.000015736 0.000056735 13 6 0.000026198 0.000057310 -0.000025245 14 1 -0.000004364 -0.000007671 0.000005613 15 1 -0.000000333 -0.000000542 0.000015486 16 1 -0.000001460 0.000016370 -0.000009829 17 1 0.000016393 0.000007545 -0.000028159 18 1 0.000001307 0.000004398 0.000027931 19 1 -0.000018070 0.000003226 -0.000013520 20 1 -0.000017788 -0.000014028 0.000017653 21 1 -0.000015811 -0.000002142 0.000002615 22 1 -0.000015338 -0.000030852 0.000010942 23 1 0.000008743 -0.000007240 -0.000030471 24 1 0.000010764 0.000001356 0.000001367 25 1 0.000018175 -0.000014064 0.000006493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085518 RMS 0.000026508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038923 RMS 0.000009217 Search for a local minimum. Step number 5 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -7.59D-08 DEPred=-8.97D-07 R= 8.46D-02 Trust test= 8.46D-02 RLast= 2.00D-02 DXMaxT set to 2.52D-01 ITU= -1 1 1 1 0 Eigenvalues --- 0.00106 0.00286 0.00471 0.00519 0.01921 Eigenvalues --- 0.01987 0.02105 0.02190 0.03994 0.04064 Eigenvalues --- 0.04172 0.04302 0.04365 0.04663 0.04880 Eigenvalues --- 0.05024 0.05080 0.05190 0.05319 0.05557 Eigenvalues --- 0.05593 0.05620 0.05801 0.06128 0.06791 Eigenvalues --- 0.06969 0.07030 0.07082 0.07131 0.07203 Eigenvalues --- 0.07243 0.07529 0.08703 0.08776 0.08898 Eigenvalues --- 0.09603 0.10002 0.11111 0.11408 0.11962 Eigenvalues --- 0.19084 0.19938 0.20897 0.24680 0.26231 Eigenvalues --- 0.26651 0.26689 0.27448 0.28053 0.28475 Eigenvalues --- 0.28732 0.29848 0.31019 0.31833 0.31918 Eigenvalues --- 0.31934 0.31939 0.31946 0.31955 0.31957 Eigenvalues --- 0.31966 0.31982 0.32008 0.32034 0.32035 Eigenvalues --- 0.32078 0.32195 0.32727 0.36742 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-8.33601285D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.57386 -0.52876 -0.04679 0.00169 Iteration 1 RMS(Cart)= 0.00380972 RMS(Int)= 0.00000688 Iteration 2 RMS(Cart)= 0.00000914 RMS(Int)= 0.00000151 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90871 0.00002 -0.00002 0.00016 0.00014 2.90885 R2 2.90175 0.00002 -0.00018 0.00008 -0.00009 2.90166 R3 2.07614 -0.00001 0.00004 -0.00003 0.00001 2.07616 R4 2.07098 -0.00002 0.00020 -0.00006 0.00014 2.07112 R5 2.94713 -0.00001 0.00038 0.00012 0.00050 2.94763 R6 2.07565 -0.00001 0.00003 -0.00005 -0.00002 2.07563 R7 2.07153 -0.00002 0.00012 -0.00005 0.00007 2.07159 R8 2.96201 -0.00003 0.00049 -0.00004 0.00045 2.96246 R9 2.92516 -0.00001 0.00005 -0.00004 0.00001 2.92517 R10 2.92070 -0.00004 -0.00023 -0.00029 -0.00052 2.92018 R11 2.90902 -0.00001 -0.00025 -0.00028 -0.00053 2.90849 R12 2.07565 0.00002 0.00003 0.00005 0.00008 2.07573 R13 2.07145 -0.00001 0.00006 -0.00003 0.00002 2.07147 R14 2.07113 -0.00002 0.00022 -0.00005 0.00017 2.07130 R15 2.07658 0.00000 0.00006 0.00001 0.00007 2.07664 R16 2.92845 0.00001 0.00011 0.00011 0.00022 2.92867 R17 2.07297 -0.00002 0.00015 -0.00006 0.00009 2.07306 R18 2.07558 0.00001 0.00005 0.00003 0.00008 2.07567 R19 2.94575 -0.00003 0.00041 -0.00005 0.00036 2.94611 R20 2.07040 0.00000 0.00006 -0.00002 0.00003 2.07043 R21 2.06988 -0.00002 0.00009 -0.00006 0.00003 2.06991 R22 2.91413 0.00000 0.00005 -0.00010 -0.00005 2.91408 R23 2.07205 0.00000 0.00007 0.00000 0.00007 2.07212 R24 2.06988 -0.00002 0.00011 -0.00007 0.00003 2.06991 R25 2.07667 0.00002 0.00006 0.00007 0.00013 2.07680 R26 2.07274 -0.00001 0.00017 -0.00004 0.00013 2.07287 A1 1.79626 0.00000 0.00029 0.00025 0.00053 1.79679 A2 1.92638 0.00000 0.00019 0.00000 0.00018 1.92656 A3 1.97312 0.00000 0.00016 -0.00004 0.00012 1.97324 A4 1.91421 0.00000 -0.00007 -0.00012 -0.00019 1.91402 A5 1.98132 0.00000 -0.00045 -0.00004 -0.00049 1.98083 A6 1.87242 0.00000 -0.00009 -0.00004 -0.00013 1.87229 A7 1.85675 -0.00002 0.00026 0.00015 0.00041 1.85716 A8 1.90553 0.00001 0.00015 0.00021 0.00037 1.90589 A9 1.97064 0.00000 -0.00023 -0.00028 -0.00051 1.97013 A10 1.91143 0.00001 -0.00002 0.00003 0.00002 1.91145 A11 1.95622 0.00001 -0.00016 -0.00001 -0.00017 1.95604 A12 1.86298 -0.00001 0.00000 -0.00008 -0.00008 1.86290 A13 1.82335 0.00002 -0.00019 0.00007 -0.00012 1.82323 A14 1.98084 0.00000 0.00018 -0.00008 0.00010 1.98093 A15 2.00324 -0.00001 0.00029 0.00018 0.00048 2.00372 A16 1.95141 -0.00002 -0.00042 -0.00052 -0.00094 1.95047 A17 1.95040 0.00001 -0.00013 0.00028 0.00015 1.95055 A18 1.75984 0.00000 0.00027 0.00004 0.00030 1.76014 A19 1.84788 0.00001 -0.00013 -0.00046 -0.00060 1.84728 A20 1.91782 0.00000 -0.00003 -0.00008 -0.00011 1.91771 A21 1.96430 0.00000 -0.00024 0.00015 -0.00008 1.96422 A22 1.90705 -0.00001 0.00019 -0.00006 0.00012 1.90718 A23 1.96468 0.00000 0.00005 0.00034 0.00039 1.96507 A24 1.86219 0.00000 0.00018 0.00010 0.00028 1.86247 A25 1.79862 -0.00001 0.00013 -0.00033 -0.00020 1.79842 A26 1.98347 0.00000 -0.00034 -0.00004 -0.00038 1.98309 A27 1.91339 0.00001 -0.00001 0.00015 0.00014 1.91353 A28 1.97205 0.00001 0.00024 0.00020 0.00045 1.97250 A29 1.92459 0.00000 0.00001 -0.00005 -0.00004 1.92455 A30 1.87155 0.00000 -0.00003 0.00006 0.00003 1.87158 A31 1.84708 -0.00001 0.00010 0.00003 0.00014 1.84721 A32 1.95957 0.00001 -0.00011 0.00002 -0.00009 1.95949 A33 1.90124 0.00000 0.00019 0.00000 0.00019 1.90143 A34 1.97196 0.00001 0.00013 0.00004 0.00017 1.97213 A35 1.91991 0.00000 -0.00017 0.00004 -0.00013 1.91978 A36 1.86384 -0.00001 -0.00014 -0.00014 -0.00028 1.86355 A37 1.84301 0.00000 -0.00001 0.00004 0.00003 1.84304 A38 1.94054 0.00001 0.00010 0.00034 0.00044 1.94099 A39 1.94092 -0.00001 0.00009 -0.00023 -0.00014 1.94078 A40 1.92998 0.00000 0.00006 0.00007 0.00013 1.93011 A41 1.95375 0.00000 -0.00031 -0.00018 -0.00049 1.95326 A42 1.85740 0.00000 0.00007 -0.00004 0.00003 1.85742 A43 1.83453 0.00000 -0.00009 -0.00020 -0.00029 1.83424 A44 1.92307 0.00000 0.00010 -0.00006 0.00004 1.92311 A45 1.96544 0.00001 -0.00025 0.00010 -0.00015 1.96528 A46 1.92258 0.00000 -0.00006 -0.00006 -0.00013 1.92246 A47 1.95812 0.00000 0.00025 0.00017 0.00041 1.95854 A48 1.86113 0.00000 0.00006 0.00005 0.00011 1.86123 A49 1.82664 0.00001 0.00003 -0.00008 -0.00005 1.82659 A50 1.90368 0.00000 0.00015 0.00004 0.00019 1.90387 A51 1.97261 0.00000 -0.00008 0.00006 -0.00002 1.97259 A52 1.91749 0.00000 -0.00013 -0.00001 -0.00015 1.91734 A53 1.97326 0.00000 0.00019 0.00010 0.00029 1.97354 A54 1.86968 0.00000 -0.00016 -0.00011 -0.00026 1.86942 D1 -0.58834 0.00000 0.00161 0.00242 0.00403 -0.58431 D2 1.47282 0.00000 0.00182 0.00265 0.00447 1.47729 D3 -2.74111 0.00000 0.00178 0.00251 0.00429 -2.73681 D4 1.45334 0.00000 0.00177 0.00241 0.00418 1.45751 D5 -2.76869 0.00000 0.00197 0.00264 0.00461 -2.76407 D6 -0.69943 0.00000 0.00194 0.00250 0.00443 -0.69500 D7 -2.73265 0.00000 0.00189 0.00233 0.00422 -2.72843 D8 -0.67149 0.00001 0.00210 0.00256 0.00466 -0.66683 D9 1.39777 0.00000 0.00206 0.00242 0.00448 1.40225 D10 0.73103 0.00000 -0.00037 0.00033 -0.00004 0.73099 D11 2.87130 0.00000 -0.00017 0.00033 0.00016 2.87146 D12 -1.31808 0.00001 -0.00044 0.00049 0.00005 -1.31803 D13 -1.31927 0.00000 -0.00070 0.00026 -0.00044 -1.31971 D14 0.82100 0.00000 -0.00050 0.00026 -0.00024 0.82076 D15 2.91480 0.00001 -0.00078 0.00042 -0.00035 2.91445 D16 2.86984 0.00000 -0.00023 0.00042 0.00019 2.87003 D17 -1.27308 0.00000 -0.00003 0.00042 0.00039 -1.27269 D18 0.82073 0.00000 -0.00030 0.00058 0.00028 0.82100 D19 0.21538 0.00000 -0.00213 -0.00407 -0.00619 0.20919 D20 2.34539 -0.00001 -0.00267 -0.00470 -0.00738 2.33801 D21 -1.92658 -0.00001 -0.00200 -0.00458 -0.00658 -1.93316 D22 -1.84188 0.00000 -0.00244 -0.00442 -0.00686 -1.84874 D23 0.28813 -0.00001 -0.00299 -0.00506 -0.00805 0.28008 D24 2.29934 -0.00001 -0.00232 -0.00493 -0.00725 2.29209 D25 2.37714 -0.00001 -0.00234 -0.00433 -0.00667 2.37047 D26 -1.77604 -0.00002 -0.00288 -0.00496 -0.00785 -1.78389 D27 0.23517 -0.00002 -0.00221 -0.00484 -0.00705 0.22812 D28 0.23891 0.00000 0.00182 0.00423 0.00605 0.24496 D29 -1.81851 0.00001 0.00169 0.00460 0.00630 -1.81221 D30 2.39217 0.00001 0.00164 0.00443 0.00607 2.39824 D31 -1.91031 0.00000 0.00197 0.00458 0.00654 -1.90376 D32 2.31546 0.00001 0.00184 0.00495 0.00679 2.32225 D33 0.24296 0.00001 0.00179 0.00478 0.00656 0.24952 D34 2.41494 0.00000 0.00197 0.00467 0.00664 2.42158 D35 0.35752 0.00001 0.00184 0.00504 0.00689 0.36441 D36 -1.71499 0.00001 0.00179 0.00487 0.00666 -1.70832 D37 2.81036 -0.00001 -0.00009 -0.00033 -0.00042 2.80994 D38 -1.31396 0.00000 0.00008 -0.00024 -0.00017 -1.31413 D39 0.74671 -0.00001 -0.00005 -0.00040 -0.00044 0.74627 D40 -1.41569 0.00000 -0.00051 -0.00066 -0.00117 -1.41686 D41 0.74317 0.00000 -0.00034 -0.00057 -0.00091 0.74226 D42 2.80385 0.00000 -0.00047 -0.00072 -0.00119 2.80266 D43 0.65908 0.00000 -0.00070 -0.00054 -0.00124 0.65784 D44 2.81794 0.00000 -0.00054 -0.00045 -0.00099 2.81696 D45 -1.40457 0.00000 -0.00066 -0.00060 -0.00126 -1.40583 D46 -2.87077 0.00000 -0.00040 -0.00049 -0.00089 -2.87166 D47 -0.81966 0.00001 -0.00047 -0.00052 -0.00099 -0.82065 D48 1.25800 0.00000 -0.00061 -0.00059 -0.00120 1.25680 D49 1.34044 -0.00002 -0.00026 -0.00092 -0.00118 1.33926 D50 -2.89163 -0.00001 -0.00033 -0.00096 -0.00128 -2.89291 D51 -0.81398 -0.00002 -0.00047 -0.00103 -0.00149 -0.81547 D52 -0.73506 0.00000 0.00014 -0.00046 -0.00032 -0.73538 D53 1.31605 0.00000 0.00008 -0.00050 -0.00042 1.31563 D54 -2.88948 0.00000 -0.00007 -0.00057 -0.00063 -2.89011 D55 -0.60336 0.00000 -0.00090 -0.00282 -0.00373 -0.60709 D56 -2.75125 0.00000 -0.00071 -0.00266 -0.00338 -2.75463 D57 1.43783 0.00000 -0.00084 -0.00285 -0.00369 1.43414 D58 1.46123 -0.00001 -0.00092 -0.00320 -0.00412 1.45711 D59 -0.68666 0.00000 -0.00073 -0.00305 -0.00377 -0.69043 D60 -2.78077 -0.00001 -0.00086 -0.00323 -0.00408 -2.78485 D61 -2.75639 -0.00001 -0.00054 -0.00291 -0.00345 -2.75984 D62 1.37891 -0.00001 -0.00036 -0.00275 -0.00310 1.37581 D63 -0.71520 -0.00001 -0.00048 -0.00293 -0.00341 -0.71861 D64 -0.34004 0.00000 0.00103 0.00128 0.00232 -0.33772 D65 1.75388 0.00001 0.00116 0.00158 0.00273 1.75661 D66 -2.46288 0.00000 0.00136 0.00160 0.00297 -2.45991 D67 -2.49109 -0.00001 0.00101 0.00121 0.00222 -2.48887 D68 -0.39717 0.00000 0.00114 0.00150 0.00264 -0.39453 D69 1.66925 0.00000 0.00134 0.00153 0.00287 1.67213 D70 1.71113 0.00000 0.00123 0.00133 0.00255 1.71369 D71 -2.47814 0.00000 0.00135 0.00162 0.00297 -2.47516 D72 -0.41171 0.00000 0.00156 0.00165 0.00321 -0.40850 D73 -0.11940 0.00001 -0.00085 -0.00148 -0.00232 -0.12173 D74 1.95152 0.00000 -0.00092 -0.00170 -0.00262 1.94890 D75 -2.25622 0.00000 -0.00094 -0.00161 -0.00255 -2.25877 D76 -2.22025 -0.00001 -0.00100 -0.00195 -0.00294 -2.22320 D77 -0.14933 -0.00001 -0.00107 -0.00217 -0.00324 -0.15257 D78 1.92611 -0.00001 -0.00109 -0.00208 -0.00317 1.92294 D79 1.99513 0.00000 -0.00092 -0.00183 -0.00275 1.99238 D80 -2.21714 -0.00001 -0.00099 -0.00205 -0.00304 -2.22018 D81 -0.14169 -0.00001 -0.00102 -0.00196 -0.00297 -0.14467 D82 0.53657 0.00000 0.00041 0.00120 0.00161 0.53818 D83 -1.50507 0.00000 0.00027 0.00120 0.00148 -1.50359 D84 2.69057 0.00000 0.00044 0.00128 0.00172 2.69229 D85 -1.53468 0.00000 0.00037 0.00142 0.00179 -1.53289 D86 2.70687 0.00000 0.00024 0.00142 0.00166 2.70853 D87 0.61932 0.00001 0.00041 0.00150 0.00190 0.62122 D88 2.67811 0.00000 0.00018 0.00129 0.00147 2.67958 D89 0.63647 0.00001 0.00005 0.00129 0.00134 0.63782 D90 -1.45108 0.00001 0.00021 0.00137 0.00159 -1.44949 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.015439 0.001800 NO RMS Displacement 0.003810 0.001200 NO Predicted change in Energy=-8.175437D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026871 0.022263 -0.014728 2 6 0 -0.016286 -0.007086 1.524251 3 6 0 1.483004 -0.011817 1.954531 4 6 0 2.268246 0.330357 0.641563 5 6 0 1.216993 0.857205 -0.351491 6 1 0 1.534050 0.770844 -1.397157 7 1 0 1.011475 1.919659 -0.160280 8 1 0 2.728297 -0.579838 0.233584 9 1 0 3.081507 1.045189 0.812501 10 6 0 1.802075 0.989281 3.091235 11 6 0 3.144836 0.518204 3.705166 12 6 0 3.304772 -0.970625 3.271191 13 6 0 1.972012 -1.334619 2.586196 14 1 0 1.242899 -1.664147 3.339586 15 1 0 2.071654 -2.147413 1.856364 16 1 0 4.134170 -1.070721 2.560958 17 1 0 3.531710 -1.632680 4.113789 18 1 0 3.982555 1.119518 3.334975 19 1 0 3.142352 0.628339 4.794963 20 1 0 1.834161 2.026356 2.735024 21 1 0 1.005522 0.937780 3.845769 22 1 0 -0.504819 0.899494 1.906183 23 1 0 -0.566325 -0.860287 1.938070 24 1 0 0.089287 -0.993222 -0.417639 25 1 0 -0.954311 0.432997 -0.429867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539295 0.000000 3 C 2.481706 1.559819 0.000000 4 C 2.406907 2.472265 1.567665 0.000000 5 C 1.535492 2.405490 2.478648 1.539109 0.000000 6 H 2.215391 3.397549 3.442234 2.211210 1.096084 7 H 2.167823 2.757949 2.902648 2.179061 1.098912 8 H 2.831102 3.086520 2.198877 1.098430 2.165974 9 H 3.375307 3.348163 2.230853 1.096175 2.206043 10 C 3.731912 2.598966 1.547934 2.579223 3.494585 11 C 4.913582 3.876211 2.471301 3.192078 4.504216 12 C 4.783611 3.874227 2.443716 3.111573 4.563289 13 C 3.549854 2.615989 1.545295 2.577111 3.742212 14 H 3.963296 2.761674 2.169383 3.508377 4.470116 15 H 3.551378 3.008454 2.217412 2.766538 3.825284 16 H 5.014282 4.408215 2.918512 3.021385 4.550733 17 H 5.696226 4.683646 3.389217 4.184043 5.612144 18 H 5.338536 4.531963 3.071368 3.288784 4.615969 19 H 5.791754 4.591113 3.351311 4.254831 5.499579 20 H 3.878268 3.004166 2.210572 2.728997 3.357735 21 H 4.099688 2.706716 2.169448 3.497195 4.203356 22 H 2.165148 1.098374 2.187297 3.100495 2.839634 23 H 2.209825 1.096240 2.218090 3.336669 3.372253 24 H 1.098655 2.180492 2.921095 2.760730 2.167989 25 H 1.095987 2.211819 3.438563 3.397553 2.213743 6 7 8 9 10 6 H 0.000000 7 H 1.767123 0.000000 8 H 2.431026 3.057792 0.000000 9 H 2.711545 2.448681 1.760856 0.000000 10 C 4.501690 3.473183 3.389128 2.613943 0.000000 11 C 5.356506 4.632168 3.664844 2.940958 1.549785 12 C 5.287878 5.038646 3.116424 3.187242 2.476230 13 C 4.526797 4.365328 2.583882 3.168668 2.384210 14 H 5.333919 5.014607 3.609624 4.136077 2.723057 15 H 4.403481 4.661749 2.349869 3.507443 3.381779 16 H 5.081206 5.108692 2.762989 2.939774 3.156496 17 H 6.335464 6.102325 4.099993 4.274595 3.303322 18 H 5.339459 4.656646 3.752279 2.679605 2.197923 19 H 6.399163 5.546402 4.736804 4.004680 2.197569 20 H 4.329122 3.011807 3.721414 2.492921 1.097014 21 H 5.272142 4.124628 4.280070 3.677223 1.098395 22 H 3.884018 2.758650 3.929256 3.752213 2.595027 23 H 4.265666 3.823693 3.720008 4.266664 3.218697 24 H 2.481678 3.066193 2.749428 3.823839 4.379059 25 H 2.691046 2.479345 3.876546 4.266859 4.506137 11 12 13 14 15 11 C 0.000000 12 C 1.559015 0.000000 13 C 2.461821 1.542064 0.000000 14 H 2.917819 2.176458 1.098995 0.000000 15 H 3.416915 2.215208 1.096913 1.766446 0.000000 16 H 2.193782 1.096518 2.178349 3.052517 2.430985 17 H 2.223274 1.095349 2.203416 2.416410 2.737277 18 H 1.095625 2.198217 3.259716 3.905704 4.063333 19 H 1.095350 2.214711 3.178294 3.313840 4.181693 20 H 2.221163 3.381134 3.367092 3.786146 4.271861 21 H 2.184600 3.042811 2.772079 2.661314 3.822668 22 H 4.086771 4.457979 3.404170 3.417809 3.990532 23 H 4.335387 4.095703 2.662370 2.425640 2.936376 24 H 5.349609 4.893601 3.561493 3.987192 3.230019 25 H 5.823123 5.814446 4.558999 4.840922 4.587138 16 17 18 19 20 16 H 0.000000 17 H 1.757851 0.000000 18 H 2.327926 2.895584 0.000000 19 H 2.976792 2.393283 1.754640 0.000000 20 H 3.861635 4.262770 2.407881 2.812323 0.000000 21 H 3.933606 3.613963 3.025998 2.358551 1.762214 22 H 5.082391 5.251571 4.714486 4.660518 2.725367 23 H 4.746253 4.703641 5.153958 4.912446 3.837992 24 H 5.023855 5.726520 5.805456 6.254749 4.701247 25 H 6.090881 6.710903 6.246438 6.642263 4.508981 21 22 23 24 25 21 H 0.000000 22 H 2.458575 0.000000 23 H 3.056643 1.761145 0.000000 24 H 4.769162 3.055403 2.448850 0.000000 25 H 4.730414 2.424210 2.725848 1.767300 0.000000 Stoichiometry C9H16 Framework group C1[X(C9H16)] Deg. of freedom 69 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 2.467437 0.475673 -0.061506 2 6 0 1.224357 1.037951 0.651252 3 6 0 0.005811 0.220113 0.122743 4 6 0 0.647518 -0.988645 -0.641906 5 6 0 2.128022 -1.013215 -0.221955 6 1 0 2.769122 -1.534736 -0.941961 7 1 0 2.241186 -1.524014 0.744424 8 1 0 0.580779 -0.822836 -1.725697 9 1 0 0.135595 -1.935779 -0.435819 10 6 0 -0.952447 -0.252971 1.242579 11 6 0 -2.291318 -0.590671 0.538865 12 6 0 -2.242309 0.149085 -0.832589 13 6 0 -0.967594 1.015056 -0.776413 14 1 0 -1.191971 1.979054 -0.298760 15 1 0 -0.553149 1.234907 -1.767937 16 1 0 -2.170209 -0.576515 -1.651526 17 1 0 -3.140859 0.746488 -1.021018 18 1 0 -2.399659 -1.670762 0.390340 19 1 0 -3.147699 -0.273835 1.143861 20 1 0 -0.542634 -1.096654 1.811519 21 1 0 -1.100089 0.568783 1.956297 22 1 0 1.328050 0.883781 1.733797 23 1 0 1.095433 2.115567 0.496775 24 1 0 2.582393 0.937471 -1.051743 25 1 0 3.396843 0.654839 0.491027 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2020956 1.1552243 1.1266850 Standard basis: 6-31G(d) (6D, 7F) There are 167 symmetry adapted cartesian basis functions of A symmetry. There are 167 symmetry adapted basis functions of A symmetry. 167 basis functions, 316 primitive gaussians, 167 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 486.0607699269 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 167 RedAO= T EigKep= 2.66D-03 NBF= 167 NBsUse= 167 1.00D-06 EigRej= -1.00D+00 NBFU= 167 Initial guess from the checkpoint file: "/tmp/webmo-5066/201050/Gau-10360.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001445 -0.000227 -0.000005 Ang= -0.17 deg. 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. SCF Done: E(RB3LYP) = -352.598798861 A.U. after 7 cycles NFock= 7 Conv=0.82D-08 -V/T= 2.0101 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 -0.000076831 0.000011382 -0.000101496 2 6 0.000020143 -0.000008826 0.000124133 3 6 0.000063603 -0.000013350 -0.000252100 4 6 -0.000064537 0.000043624 0.000221162 5 6 0.000014058 0.000019993 -0.000133456 6 1 0.000007259 0.000028407 0.000075029 7 1 -0.000005707 -0.000017746 0.000017323 8 1 -0.000019332 -0.000005349 -0.000018710 9 1 0.000007479 -0.000032546 -0.000016154 10 6 -0.000036915 0.000067881 0.000034360 11 6 0.000046278 -0.000111322 -0.000060558 12 6 -0.000018639 0.000103616 0.000053605 13 6 0.000022624 -0.000061591 0.000038819 14 1 0.000006339 0.000018717 -0.000015220 15 1 0.000024686 0.000036285 0.000031212 16 1 -0.000012981 0.000022817 0.000008664 17 1 0.000001177 0.000002523 -0.000048798 18 1 -0.000019705 -0.000002171 0.000026854 19 1 -0.000021641 0.000023051 -0.000026574 20 1 0.000004601 -0.000042228 0.000023573 21 1 -0.000003402 -0.000011585 -0.000024435 22 1 -0.000009232 -0.000043543 0.000002716 23 1 0.000019761 0.000015831 -0.000031567 24 1 0.000018388 0.000010598 0.000018124 25 1 0.000032526 -0.000054470 0.000053493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252100 RMS 0.000057928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000152825 RMS 0.000021779 Search for a local minimum. Step number 6 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= 5.22D-07 DEPred=-8.18D-07 R=-6.38D-01 Trust test=-6.38D-01 RLast= 3.63D-02 DXMaxT set to 1.26D-01 ITU= -1 -1 1 1 1 0 Eigenvalues --- 0.00035 0.00287 0.00465 0.00506 0.01921 Eigenvalues --- 0.02001 0.02147 0.02212 0.03951 0.04064 Eigenvalues --- 0.04177 0.04318 0.04359 0.04674 0.04888 Eigenvalues --- 0.05076 0.05147 0.05247 0.05341 0.05551 Eigenvalues --- 0.05594 0.05622 0.05802 0.06151 0.06793 Eigenvalues --- 0.06983 0.07030 0.07127 0.07176 0.07245 Eigenvalues --- 0.07357 0.07703 0.08689 0.08760 0.09112 Eigenvalues --- 0.09598 0.10339 0.11115 0.11503 0.11965 Eigenvalues --- 0.19181 0.19947 0.20882 0.25801 0.26308 Eigenvalues --- 0.26690 0.26986 0.27541 0.28083 0.28698 Eigenvalues --- 0.28896 0.30164 0.31102 0.31881 0.31919 Eigenvalues --- 0.31939 0.31945 0.31954 0.31956 0.31965 Eigenvalues --- 0.31979 0.31997 0.32008 0.32034 0.32064 Eigenvalues --- 0.32082 0.32256 0.32741 0.46894 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.87003995D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.82746 -1.97730 0.06944 0.07193 0.00847 Iteration 1 RMS(Cart)= 0.01030588 RMS(Int)= 0.00005076 Iteration 2 RMS(Cart)= 0.00006736 RMS(Int)= 0.00001109 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90885 0.00003 0.00035 0.00031 0.00066 2.90951 R2 2.90166 0.00003 -0.00008 -0.00009 -0.00015 2.90151 R3 2.07616 -0.00002 0.00001 -0.00004 -0.00003 2.07613 R4 2.07112 -0.00007 0.00016 -0.00002 0.00015 2.07126 R5 2.94763 -0.00004 0.00068 0.00037 0.00103 2.94866 R6 2.07563 -0.00002 -0.00003 -0.00008 -0.00011 2.07551 R7 2.07159 -0.00004 0.00007 -0.00002 0.00004 2.07164 R8 2.96246 -0.00015 0.00048 -0.00057 -0.00010 2.96236 R9 2.92517 0.00000 0.00008 0.00026 0.00034 2.92551 R10 2.92018 0.00000 -0.00081 -0.00007 -0.00088 2.91931 R11 2.90849 0.00002 -0.00083 -0.00016 -0.00098 2.90751 R12 2.07573 0.00001 0.00017 0.00009 0.00026 2.07599 R13 2.07147 -0.00002 0.00001 0.00000 0.00001 2.07148 R14 2.07130 -0.00007 0.00021 -0.00003 0.00018 2.07148 R15 2.07664 -0.00002 0.00010 0.00000 0.00010 2.07674 R16 2.92867 -0.00001 0.00035 0.00012 0.00047 2.92914 R17 2.07306 -0.00004 0.00012 0.00000 0.00012 2.07318 R18 2.07567 -0.00002 0.00014 -0.00006 0.00008 2.07575 R19 2.94611 -0.00010 0.00048 -0.00020 0.00028 2.94639 R20 2.07043 -0.00002 0.00005 -0.00003 0.00001 2.07044 R21 2.06991 -0.00003 0.00001 0.00006 0.00007 2.06998 R22 2.91408 -0.00003 -0.00007 -0.00018 -0.00025 2.91383 R23 2.07212 -0.00002 0.00011 0.00000 0.00011 2.07222 R24 2.06991 -0.00004 0.00000 0.00003 0.00003 2.06994 R25 2.07680 -0.00001 0.00022 -0.00003 0.00019 2.07699 R26 2.07287 -0.00005 0.00019 0.00001 0.00020 2.07306 A1 1.79679 -0.00002 0.00083 0.00025 0.00106 1.79785 A2 1.92656 -0.00001 0.00020 -0.00001 0.00019 1.92675 A3 1.97324 -0.00001 0.00023 -0.00011 0.00013 1.97337 A4 1.91402 0.00000 -0.00040 -0.00043 -0.00082 1.91319 A5 1.98083 0.00003 -0.00069 0.00028 -0.00040 1.98044 A6 1.87229 0.00000 -0.00016 0.00000 -0.00016 1.87213 A7 1.85716 -0.00001 0.00060 0.00053 0.00106 1.85822 A8 1.90589 0.00000 0.00049 0.00021 0.00071 1.90660 A9 1.97013 0.00000 -0.00084 -0.00050 -0.00131 1.96882 A10 1.91145 0.00002 0.00006 0.00011 0.00019 1.91163 A11 1.95604 0.00000 -0.00011 -0.00020 -0.00028 1.95576 A12 1.86290 -0.00001 -0.00017 -0.00013 -0.00031 1.86258 A13 1.82323 0.00003 -0.00012 -0.00017 -0.00033 1.82291 A14 1.98093 -0.00001 0.00012 -0.00020 -0.00007 1.98087 A15 2.00372 -0.00001 0.00070 0.00032 0.00103 2.00475 A16 1.95047 -0.00002 -0.00150 -0.00060 -0.00209 1.94839 A17 1.95055 0.00001 0.00031 0.00043 0.00076 1.95131 A18 1.76014 0.00000 0.00043 0.00020 0.00062 1.76076 A19 1.84728 0.00003 -0.00102 -0.00037 -0.00146 1.84582 A20 1.91771 0.00000 -0.00013 -0.00014 -0.00025 1.91746 A21 1.96422 -0.00001 0.00009 0.00000 0.00012 1.96434 A22 1.90718 -0.00002 -0.00002 -0.00015 -0.00015 1.90702 A23 1.96507 0.00000 0.00069 0.00044 0.00115 1.96622 A24 1.86247 0.00000 0.00037 0.00020 0.00056 1.86303 A25 1.79842 -0.00003 -0.00053 -0.00043 -0.00098 1.79744 A26 1.98309 0.00002 -0.00051 0.00013 -0.00036 1.98273 A27 1.91353 0.00001 0.00023 0.00008 0.00031 1.91383 A28 1.97250 0.00000 0.00079 0.00009 0.00088 1.97339 A29 1.92455 -0.00001 -0.00013 0.00002 -0.00010 1.92445 A30 1.87158 0.00000 0.00013 0.00010 0.00022 1.87180 A31 1.84721 -0.00002 0.00023 0.00027 0.00050 1.84771 A32 1.95949 0.00001 0.00007 -0.00014 -0.00008 1.95941 A33 1.90143 0.00000 0.00017 0.00007 0.00024 1.90167 A34 1.97213 0.00000 0.00033 -0.00016 0.00018 1.97230 A35 1.91978 0.00001 -0.00029 0.00001 -0.00028 1.91950 A36 1.86355 0.00000 -0.00051 -0.00004 -0.00055 1.86301 A37 1.84304 0.00002 0.00007 0.00010 0.00016 1.84320 A38 1.94099 0.00000 0.00070 0.00016 0.00087 1.94186 A39 1.94078 -0.00002 -0.00032 -0.00022 -0.00054 1.94024 A40 1.93011 0.00000 0.00027 0.00010 0.00037 1.93048 A41 1.95326 0.00001 -0.00063 -0.00011 -0.00074 1.95252 A42 1.85742 0.00000 -0.00007 -0.00003 -0.00010 1.85732 A43 1.83424 0.00002 -0.00049 0.00004 -0.00045 1.83379 A44 1.92311 -0.00001 0.00009 -0.00011 -0.00001 1.92310 A45 1.96528 0.00001 -0.00004 0.00006 0.00002 1.96531 A46 1.92246 0.00000 -0.00033 -0.00018 -0.00050 1.92196 A47 1.95854 -0.00002 0.00065 0.00014 0.00079 1.95933 A48 1.86123 0.00000 0.00010 0.00003 0.00013 1.86136 A49 1.82659 -0.00001 -0.00011 0.00011 0.00001 1.82660 A50 1.90387 0.00000 0.00017 -0.00006 0.00011 1.90398 A51 1.97259 0.00001 0.00014 -0.00008 0.00006 1.97265 A52 1.91734 0.00001 -0.00027 -0.00006 -0.00033 1.91701 A53 1.97354 0.00000 0.00054 -0.00003 0.00051 1.97406 A54 1.86942 0.00000 -0.00048 0.00011 -0.00037 1.86905 D1 -0.58431 0.00000 0.00667 0.00387 0.01055 -0.57376 D2 1.47729 0.00001 0.00732 0.00440 0.01173 1.48902 D3 -2.73681 0.00000 0.00691 0.00407 0.01099 -2.72582 D4 1.45751 -0.00002 0.00674 0.00351 0.01025 1.46776 D5 -2.76407 0.00000 0.00740 0.00404 0.01143 -2.75264 D6 -0.69500 -0.00001 0.00699 0.00370 0.01069 -0.68430 D7 -2.72843 -0.00002 0.00684 0.00342 0.01027 -2.71817 D8 -0.66683 -0.00001 0.00749 0.00396 0.01144 -0.65539 D9 1.40225 -0.00002 0.00708 0.00362 0.01071 1.41295 D10 0.73099 -0.00002 0.00018 -0.00001 0.00017 0.73116 D11 2.87146 -0.00002 0.00052 -0.00011 0.00040 2.87186 D12 -1.31803 0.00000 0.00050 0.00016 0.00066 -1.31738 D13 -1.31971 0.00000 -0.00031 0.00007 -0.00024 -1.31995 D14 0.82076 0.00000 0.00003 -0.00004 -0.00001 0.82075 D15 2.91445 0.00002 0.00001 0.00023 0.00025 2.91470 D16 2.87003 -0.00002 0.00064 0.00018 0.00081 2.87084 D17 -1.27269 -0.00002 0.00097 0.00007 0.00104 -1.27165 D18 0.82100 0.00000 0.00095 0.00034 0.00130 0.82230 D19 0.20919 0.00001 -0.01052 -0.00616 -0.01668 0.19251 D20 2.33801 0.00000 -0.01238 -0.00712 -0.01951 2.31851 D21 -1.93316 -0.00001 -0.01124 -0.00678 -0.01802 -1.95118 D22 -1.84874 0.00000 -0.01146 -0.00675 -0.01821 -1.86695 D23 0.28008 0.00000 -0.01332 -0.00772 -0.02104 0.25905 D24 2.29209 -0.00002 -0.01218 -0.00737 -0.01955 2.27255 D25 2.37047 0.00000 -0.01122 -0.00654 -0.01776 2.35271 D26 -1.78389 -0.00001 -0.01308 -0.00750 -0.02059 -1.80448 D27 0.22812 -0.00002 -0.01194 -0.00716 -0.01911 0.20902 D28 0.24496 0.00000 0.01047 0.00618 0.01665 0.26160 D29 -1.81221 0.00001 0.01113 0.00664 0.01777 -1.79444 D30 2.39824 0.00001 0.01069 0.00647 0.01715 2.41540 D31 -1.90376 0.00000 0.01125 0.00687 0.01812 -1.88565 D32 2.32225 0.00001 0.01191 0.00733 0.01924 2.34149 D33 0.24952 0.00001 0.01147 0.00717 0.01863 0.26815 D34 2.42158 0.00001 0.01142 0.00672 0.01814 2.43972 D35 0.36441 0.00002 0.01209 0.00717 0.01927 0.38367 D36 -1.70832 0.00002 0.01164 0.00701 0.01865 -1.68967 D37 2.80994 -0.00002 -0.00085 -0.00117 -0.00200 2.80794 D38 -1.31413 -0.00003 -0.00024 -0.00127 -0.00149 -1.31562 D39 0.74627 -0.00002 -0.00072 -0.00136 -0.00206 0.74421 D40 -1.41686 0.00000 -0.00197 -0.00194 -0.00393 -1.42078 D41 0.74226 0.00000 -0.00136 -0.00204 -0.00342 0.73884 D42 2.80266 0.00000 -0.00184 -0.00213 -0.00398 2.79868 D43 0.65784 0.00000 -0.00203 -0.00158 -0.00361 0.65423 D44 2.81696 -0.00001 -0.00142 -0.00168 -0.00310 2.81386 D45 -1.40583 0.00000 -0.00190 -0.00177 -0.00367 -1.40950 D46 -2.87166 0.00002 -0.00142 0.00048 -0.00094 -2.87260 D47 -0.82065 0.00002 -0.00170 0.00045 -0.00127 -0.82191 D48 1.25680 0.00003 -0.00210 0.00049 -0.00162 1.25518 D49 1.33926 -0.00002 -0.00198 0.00015 -0.00181 1.33745 D50 -2.89291 -0.00002 -0.00227 0.00012 -0.00214 -2.89505 D51 -0.81547 -0.00001 -0.00267 0.00016 -0.00249 -0.81796 D52 -0.73538 0.00000 -0.00061 0.00054 -0.00007 -0.73545 D53 1.31563 0.00000 -0.00090 0.00051 -0.00039 1.31524 D54 -2.89011 0.00001 -0.00130 0.00055 -0.00075 -2.89086 D55 -0.60709 0.00000 -0.00661 -0.00399 -0.01059 -0.61768 D56 -2.75463 -0.00001 -0.00608 -0.00392 -0.00999 -2.76462 D57 1.43414 -0.00001 -0.00668 -0.00412 -0.01080 1.42334 D58 1.45711 0.00000 -0.00734 -0.00443 -0.01177 1.44534 D59 -0.69043 -0.00001 -0.00681 -0.00436 -0.01117 -0.70160 D60 -2.78485 0.00000 -0.00741 -0.00456 -0.01198 -2.79683 D61 -2.75984 -0.00001 -0.00646 -0.00400 -0.01045 -2.77029 D62 1.37581 -0.00002 -0.00593 -0.00393 -0.00985 1.36595 D63 -0.71861 -0.00002 -0.00653 -0.00413 -0.01066 -0.72927 D64 -0.33772 -0.00001 0.00387 0.00198 0.00585 -0.33187 D65 1.75661 0.00001 0.00462 0.00225 0.00687 1.76348 D66 -2.45991 -0.00001 0.00478 0.00218 0.00696 -2.45296 D67 -2.48887 -0.00001 0.00342 0.00207 0.00549 -2.48338 D68 -0.39453 0.00001 0.00417 0.00234 0.00651 -0.38802 D69 1.67213 -0.00001 0.00433 0.00227 0.00660 1.67872 D70 1.71369 -0.00001 0.00405 0.00222 0.00626 1.71995 D71 -2.47516 0.00000 0.00480 0.00249 0.00728 -2.46788 D72 -0.40850 -0.00002 0.00495 0.00242 0.00737 -0.40113 D73 -0.12173 0.00000 -0.00395 -0.00160 -0.00555 -0.12728 D74 1.94890 0.00001 -0.00457 -0.00184 -0.00641 1.94250 D75 -2.25877 0.00001 -0.00440 -0.00184 -0.00624 -2.26501 D76 -2.22320 -0.00001 -0.00498 -0.00191 -0.00689 -2.23009 D77 -0.15257 -0.00001 -0.00560 -0.00215 -0.00775 -0.16032 D78 1.92294 0.00000 -0.00543 -0.00215 -0.00758 1.91536 D79 1.99238 -0.00001 -0.00466 -0.00187 -0.00653 1.98585 D80 -2.22018 -0.00001 -0.00528 -0.00211 -0.00739 -2.22756 D81 -0.14467 -0.00001 -0.00511 -0.00211 -0.00722 -0.15189 D82 0.53818 0.00000 0.00280 0.00071 0.00351 0.54169 D83 -1.50359 0.00001 0.00279 0.00074 0.00354 -1.50005 D84 2.69229 0.00000 0.00323 0.00067 0.00390 2.69619 D85 -1.53289 0.00000 0.00314 0.00090 0.00404 -1.52885 D86 2.70853 0.00001 0.00313 0.00094 0.00406 2.71259 D87 0.62122 0.00000 0.00356 0.00086 0.00442 0.62564 D88 2.67958 0.00001 0.00281 0.00090 0.00371 2.68329 D89 0.63782 0.00002 0.00280 0.00093 0.00373 0.64155 D90 -1.44949 0.00001 0.00324 0.00085 0.00409 -1.44540 Item Value Threshold Converged? Maximum Force 0.000153 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.042963 0.001800 NO RMS Displacement 0.010307 0.001200 NO Predicted change in Energy=-1.445965D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028475 0.030945 -0.016225 2 6 0 -0.016524 -0.016737 1.522635 3 6 0 1.483174 -0.018277 1.953501 4 6 0 2.267990 0.319314 0.639155 5 6 0 1.218805 0.863460 -0.345920 6 1 0 1.532972 0.787410 -1.393359 7 1 0 1.019424 1.924733 -0.141793 8 1 0 2.713743 -0.595445 0.225192 9 1 0 3.091390 1.022454 0.810078 10 6 0 1.801692 0.990724 3.083596 11 6 0 3.143060 0.522946 3.703688 12 6 0 3.306919 -0.966844 3.273971 13 6 0 1.974087 -1.336359 2.592378 14 1 0 1.246176 -1.662190 3.348680 15 1 0 2.073395 -2.153656 1.867386 16 1 0 4.134989 -1.066419 2.562031 17 1 0 3.537908 -1.625541 4.118118 18 1 0 3.981764 1.124713 3.336453 19 1 0 3.135445 0.634865 4.793315 20 1 0 1.835124 2.025244 2.719960 21 1 0 1.003919 0.945881 3.837327 22 1 0 -0.510730 0.881589 1.916420 23 1 0 -0.561418 -0.878571 1.925284 24 1 0 0.082539 -0.980122 -0.431472 25 1 0 -0.954402 0.450916 -0.425664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539645 0.000000 3 C 2.483410 1.560366 0.000000 4 C 2.405500 2.472342 1.567612 0.000000 5 C 1.535411 2.406716 2.476830 1.538589 0.000000 6 H 2.215143 3.398620 3.442830 2.211443 1.096181 7 H 2.168016 2.759133 2.894927 2.178570 1.098964 8 H 2.823190 3.077762 2.198744 1.098565 2.165505 9 H 3.376303 3.353622 2.230895 1.096178 2.206396 10 C 3.725530 2.599516 1.548112 2.577502 3.481024 11 C 4.913090 3.877012 2.472105 3.193521 4.496447 12 C 4.790180 3.874939 2.443250 3.110600 4.562219 13 C 3.561542 2.616922 1.544830 2.577346 3.747432 14 H 3.976685 2.763397 2.169134 3.508844 4.475458 15 H 3.569079 3.008827 2.217120 2.768032 3.838234 16 H 5.018569 4.406499 2.915653 3.017183 4.548048 17 H 5.705771 4.686019 3.389808 4.183102 5.612575 18 H 5.340299 4.536425 3.076026 3.295619 4.611081 19 H 5.788505 4.588773 3.349797 4.255479 5.489764 20 H 3.864834 3.005308 2.210725 2.725311 3.336048 21 H 4.093020 2.706610 2.169813 3.495536 4.189574 22 H 2.165937 1.098315 2.187873 3.109477 2.847772 23 H 2.209232 1.096264 2.218392 3.330857 3.370791 24 H 1.098640 2.180931 2.928313 2.758799 2.167305 25 H 1.096064 2.212280 3.438363 3.396317 2.213454 6 7 8 9 10 6 H 0.000000 7 H 1.767386 0.000000 8 H 2.434382 3.058871 0.000000 9 H 2.709067 2.452184 1.761337 0.000000 10 C 4.489618 3.447817 3.393853 2.614041 0.000000 11 C 5.351842 4.611134 3.679001 2.936862 1.550032 12 C 5.292284 5.026061 3.128075 3.174040 2.476696 13 C 4.537739 4.361398 2.588361 3.160531 2.384603 14 H 5.345066 5.010073 3.612184 4.129967 2.723384 15 H 4.424295 4.667002 2.352630 3.498841 3.382324 16 H 5.084514 5.095527 2.775351 2.919217 3.154067 17 H 6.341804 6.090488 4.110380 4.260796 3.305984 18 H 5.336804 4.638284 3.774489 2.680633 2.198773 19 H 6.392662 5.522372 4.749658 4.002292 2.197424 20 H 4.306149 2.977432 3.723419 2.496285 1.097078 21 H 5.259761 4.097778 4.283306 3.677993 1.098437 22 H 3.891045 2.768711 3.929263 3.770823 2.592587 23 H 4.263257 3.824968 3.700967 4.266215 3.228040 24 H 2.480554 3.065917 2.739054 3.821640 4.381258 25 H 2.690110 2.479659 3.869595 4.268740 4.494702 11 12 13 14 15 11 C 0.000000 12 C 1.559160 0.000000 13 C 2.461407 1.541932 0.000000 14 H 2.915308 2.176178 1.099096 0.000000 15 H 3.417658 2.215532 1.097018 1.766369 0.000000 16 H 2.193942 1.096574 2.177909 3.052704 2.432033 17 H 2.223433 1.095364 2.203871 2.417730 2.736695 18 H 1.095632 2.198620 3.262099 3.905179 4.067890 19 H 1.095386 2.214336 3.174682 3.306475 4.179098 20 H 2.221558 3.380192 3.366892 3.786730 4.271635 21 H 2.184642 3.046260 2.774842 2.664489 3.825125 22 H 4.083275 4.453549 3.398607 3.407183 3.986580 23 H 4.341674 4.097656 2.661460 2.430537 2.927701 24 H 5.359622 4.911936 3.584484 4.013579 3.259669 25 H 5.817726 5.818608 4.569351 4.853187 4.605369 16 17 18 19 20 16 H 0.000000 17 H 1.757990 0.000000 18 H 2.329005 2.893424 0.000000 19 H 2.978604 2.393179 1.754609 0.000000 20 H 3.856514 4.264100 2.408128 2.814745 0.000000 21 H 3.934378 3.621072 3.024965 2.356703 1.761941 22 H 5.078804 5.246394 4.717850 4.651021 2.730688 23 H 4.743097 4.708606 5.161884 4.917611 3.847996 24 H 5.038934 5.749340 5.816489 6.263132 4.694178 25 H 6.093482 6.718517 6.242856 6.633131 4.489422 21 22 23 24 25 21 H 0.000000 22 H 2.447076 0.000000 23 H 3.071615 1.760912 0.000000 24 H 4.772953 3.054592 2.445260 0.000000 25 H 4.717319 2.422330 2.729272 1.767243 0.000000 Stoichiometry C9H16 Framework group C1[X(C9H16)] Deg. of freedom 69 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 2.470795 0.470737 -0.052166 2 6 0 1.225141 1.037174 0.653526 3 6 0 0.005818 0.222666 0.120076 4 6 0 0.647495 -0.975248 -0.661372 5 6 0 2.123182 -1.014469 -0.227705 6 1 0 2.768141 -1.534296 -0.945634 7 1 0 2.223111 -1.533844 0.735614 8 1 0 0.592279 -0.788030 -1.742457 9 1 0 0.128197 -1.923057 -0.478080 10 6 0 -0.944742 -0.269265 1.238598 11 6 0 -2.287927 -0.598793 0.538694 12 6 0 -2.245949 0.154720 -0.825651 13 6 0 -0.974591 1.025007 -0.763976 14 1 0 -1.201013 1.981767 -0.272694 15 1 0 -0.565337 1.260055 -1.754284 16 1 0 -2.172409 -0.562476 -1.651904 17 1 0 -3.147778 0.749727 -1.005911 18 1 0 -2.399328 -1.677189 0.380382 19 1 0 -3.140373 -0.286158 1.151447 20 1 0 -0.529649 -1.120549 1.792307 21 1 0 -1.089425 0.541060 1.965925 22 1 0 1.322476 0.885248 1.736919 23 1 0 1.100875 2.114939 0.496126 24 1 0 2.598367 0.938720 -1.037929 25 1 0 3.396542 0.638914 0.510032 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2022579 1.1557063 1.1263527 Standard basis: 6-31G(d) (6D, 7F) There are 167 symmetry adapted cartesian basis functions of A symmetry. There are 167 symmetry adapted basis functions of A symmetry. 167 basis functions, 316 primitive gaussians, 167 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 486.0620255310 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 167 RedAO= T EigKep= 2.66D-03 NBF= 167 NBsUse= 167 1.00D-06 EigRej= -1.00D+00 NBFU= 167 Initial guess from the checkpoint file: "/tmp/webmo-5066/201050/Gau-10360.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.005161 -0.000612 -0.000070 Ang= -0.60 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -352.598795366 A.U. after 9 cycles NFock= 9 Conv=0.64D-08 -V/T= 2.0102 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 -0.000091784 0.000033211 -0.000167594 2 6 -0.000019481 -0.000008086 0.000177035 3 6 0.000202583 0.000076000 -0.000504568 4 6 -0.000116177 -0.000026657 0.000363977 5 6 -0.000027169 0.000067656 -0.000225291 6 1 0.000035537 0.000032203 0.000141375 7 1 0.000009722 -0.000032052 0.000006863 8 1 -0.000030114 0.000014563 -0.000024463 9 1 -0.000001564 -0.000027891 -0.000026176 10 6 -0.000110491 0.000091505 0.000145523 11 6 0.000086232 -0.000198762 -0.000101294 12 6 -0.000027343 0.000203341 -0.000000131 13 6 -0.000020594 -0.000216145 0.000172061 14 1 0.000021978 0.000046494 -0.000038855 15 1 0.000059280 0.000099104 0.000044707 16 1 -0.000013285 0.000027360 0.000044798 17 1 -0.000026406 0.000001802 -0.000063880 18 1 -0.000040714 -0.000013094 0.000013285 19 1 -0.000022632 0.000038774 -0.000048055 20 1 0.000032885 -0.000076403 0.000020303 21 1 0.000003506 -0.000018668 -0.000060419 22 1 0.000004589 -0.000060318 0.000001066 23 1 0.000034681 0.000033803 -0.000024467 24 1 0.000007542 0.000010861 0.000036925 25 1 0.000049217 -0.000098601 0.000117276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504568 RMS 0.000109357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000278264 RMS 0.000040558 Search for a local minimum. Step number 7 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= 3.49D-06 DEPred=-1.45D-06 R=-2.42D+00 Trust test=-2.42D+00 RLast= 9.72D-02 DXMaxT set to 6.31D-02 ITU= -1 -1 -1 1 1 1 0 Eigenvalues --- 0.00015 0.00297 0.00470 0.00492 0.01909 Eigenvalues --- 0.02006 0.02118 0.02196 0.03939 0.04066 Eigenvalues --- 0.04198 0.04290 0.04358 0.04670 0.04891 Eigenvalues --- 0.05083 0.05162 0.05309 0.05414 0.05554 Eigenvalues --- 0.05591 0.05651 0.05826 0.06124 0.06789 Eigenvalues --- 0.06996 0.07033 0.07128 0.07188 0.07231 Eigenvalues --- 0.07471 0.07897 0.08696 0.08755 0.09206 Eigenvalues --- 0.09601 0.10548 0.11119 0.11598 0.11988 Eigenvalues --- 0.19143 0.19949 0.20906 0.25577 0.26338 Eigenvalues --- 0.26704 0.26956 0.27683 0.28067 0.28700 Eigenvalues --- 0.29086 0.30367 0.31157 0.31899 0.31921 Eigenvalues --- 0.31939 0.31945 0.31954 0.31958 0.31966 Eigenvalues --- 0.31984 0.32005 0.32017 0.32034 0.32076 Eigenvalues --- 0.32111 0.32298 0.32761 0.53888 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.61056586D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.64797 -1.91996 -0.36046 0.59582 0.03662 Iteration 1 RMS(Cart)= 0.01958899 RMS(Int)= 0.00018504 Iteration 2 RMS(Cart)= 0.00024445 RMS(Int)= 0.00004258 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004258 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90951 0.00002 0.00107 0.00041 0.00151 2.91102 R2 2.90151 0.00005 -0.00005 -0.00004 -0.00001 2.90149 R3 2.07613 -0.00003 -0.00009 -0.00001 -0.00010 2.07602 R4 2.07126 -0.00012 -0.00001 -0.00003 -0.00004 2.07122 R5 2.94866 -0.00005 0.00117 0.00057 0.00168 2.95035 R6 2.07551 -0.00004 -0.00020 -0.00010 -0.00030 2.07521 R7 2.07164 -0.00006 -0.00007 0.00003 -0.00003 2.07161 R8 2.96236 -0.00028 -0.00080 -0.00069 -0.00155 2.96081 R9 2.92551 -0.00001 0.00049 0.00034 0.00083 2.92634 R10 2.91931 0.00006 -0.00106 0.00004 -0.00100 2.91830 R11 2.90751 0.00005 -0.00119 -0.00029 -0.00145 2.90606 R12 2.07599 -0.00001 0.00037 0.00007 0.00043 2.07642 R13 2.07148 -0.00002 -0.00005 0.00003 -0.00002 2.07146 R14 2.07148 -0.00012 0.00003 0.00002 0.00005 2.07153 R15 2.07674 -0.00003 0.00008 -0.00001 0.00007 2.07681 R16 2.92914 -0.00002 0.00061 0.00015 0.00075 2.92989 R17 2.07318 -0.00008 0.00002 0.00007 0.00008 2.07326 R18 2.07575 -0.00005 0.00006 -0.00007 -0.00001 2.07573 R19 2.94639 -0.00018 -0.00009 -0.00008 -0.00019 2.94620 R20 2.07044 -0.00004 -0.00005 -0.00002 -0.00007 2.07038 R21 2.06998 -0.00004 0.00001 0.00003 0.00004 2.07002 R22 2.91383 -0.00007 -0.00045 -0.00012 -0.00057 2.91326 R23 2.07222 -0.00005 0.00008 0.00000 0.00008 2.07231 R24 2.06994 -0.00005 -0.00007 0.00003 -0.00004 2.06990 R25 2.07699 -0.00005 0.00022 -0.00007 0.00015 2.07714 R26 2.07306 -0.00010 0.00011 0.00001 0.00012 2.07318 A1 1.79785 -0.00003 0.00128 0.00064 0.00184 1.79968 A2 1.92675 -0.00002 0.00008 -0.00006 0.00003 1.92679 A3 1.97337 -0.00002 0.00001 -0.00031 -0.00026 1.97311 A4 1.91319 0.00002 -0.00123 -0.00029 -0.00150 1.91169 A5 1.98044 0.00006 -0.00003 0.00011 0.00011 1.98054 A6 1.87213 0.00000 -0.00013 -0.00009 -0.00023 1.87190 A7 1.85822 -0.00001 0.00136 0.00050 0.00162 1.85983 A8 1.90660 0.00001 0.00091 0.00030 0.00129 1.90789 A9 1.96882 0.00001 -0.00178 -0.00053 -0.00224 1.96658 A10 1.91163 0.00002 0.00033 0.00004 0.00042 1.91206 A11 1.95576 -0.00001 -0.00025 -0.00016 -0.00032 1.95544 A12 1.86258 -0.00001 -0.00050 -0.00014 -0.00068 1.86191 A13 1.82291 0.00005 -0.00032 -0.00013 -0.00060 1.82231 A14 1.98087 -0.00002 -0.00031 -0.00038 -0.00065 1.98022 A15 2.00475 -0.00002 0.00128 0.00023 0.00155 2.00630 A16 1.94839 -0.00001 -0.00273 -0.00072 -0.00340 1.94498 A17 1.95131 0.00002 0.00137 0.00088 0.00230 1.95361 A18 1.76076 -0.00001 0.00063 0.00012 0.00071 1.76147 A19 1.84582 0.00005 -0.00209 -0.00042 -0.00276 1.84306 A20 1.91746 0.00000 -0.00036 0.00020 -0.00011 1.91735 A21 1.96434 -0.00001 0.00047 0.00008 0.00065 1.96499 A22 1.90702 -0.00003 -0.00047 -0.00040 -0.00080 1.90622 A23 1.96622 -0.00002 0.00174 0.00018 0.00200 1.96822 A24 1.86303 0.00001 0.00067 0.00033 0.00096 1.86399 A25 1.79744 -0.00006 -0.00169 -0.00054 -0.00232 1.79512 A26 1.98273 0.00006 -0.00014 0.00020 0.00010 1.98283 A27 1.91383 0.00003 0.00047 0.00033 0.00082 1.91465 A28 1.97339 -0.00001 0.00107 0.00001 0.00112 1.97450 A29 1.92445 -0.00001 -0.00015 -0.00013 -0.00027 1.92419 A30 1.87180 -0.00001 0.00039 0.00012 0.00049 1.87229 A31 1.84771 -0.00005 0.00067 -0.00005 0.00063 1.84833 A32 1.95941 0.00001 -0.00002 -0.00017 -0.00019 1.95922 A33 1.90167 0.00001 0.00015 0.00020 0.00035 1.90202 A34 1.97230 0.00000 0.00010 -0.00013 -0.00003 1.97227 A35 1.91950 0.00003 -0.00023 0.00022 -0.00001 1.91949 A36 1.86301 0.00000 -0.00066 -0.00005 -0.00071 1.86229 A37 1.84320 0.00004 0.00026 0.00011 0.00035 1.84355 A38 1.94186 0.00000 0.00122 0.00011 0.00134 1.94319 A39 1.94024 -0.00004 -0.00094 -0.00028 -0.00122 1.93902 A40 1.93048 0.00000 0.00050 0.00023 0.00074 1.93122 A41 1.95252 0.00000 -0.00078 -0.00013 -0.00090 1.95161 A42 1.85732 0.00001 -0.00023 -0.00004 -0.00028 1.85704 A43 1.83379 0.00004 -0.00058 0.00006 -0.00054 1.83324 A44 1.92310 -0.00002 -0.00015 0.00016 0.00002 1.92313 A45 1.96531 0.00001 0.00034 -0.00006 0.00028 1.96559 A46 1.92196 0.00001 -0.00071 0.00001 -0.00070 1.92126 A47 1.95933 -0.00005 0.00094 -0.00004 0.00091 1.96024 A48 1.86136 0.00000 0.00012 -0.00013 -0.00001 1.86135 A49 1.82660 -0.00004 0.00000 0.00005 0.00006 1.82666 A50 1.90398 0.00000 -0.00001 -0.00007 -0.00008 1.90390 A51 1.97265 0.00001 0.00016 -0.00017 -0.00002 1.97263 A52 1.91701 0.00003 -0.00035 -0.00003 -0.00039 1.91663 A53 1.97406 -0.00001 0.00056 0.00001 0.00057 1.97463 A54 1.86905 0.00002 -0.00037 0.00019 -0.00017 1.86887 D1 -0.57376 -0.00001 0.01453 0.00545 0.02001 -0.55375 D2 1.48902 0.00001 0.01615 0.00594 0.02208 1.51110 D3 -2.72582 0.00001 0.01502 0.00563 0.02069 -2.70513 D4 1.46776 -0.00002 0.01383 0.00544 0.01927 1.48703 D5 -2.75264 0.00000 0.01545 0.00592 0.02134 -2.73130 D6 -0.68430 0.00000 0.01432 0.00562 0.01995 -0.66435 D7 -2.71817 -0.00005 0.01373 0.00507 0.01882 -2.69935 D8 -0.65539 -0.00003 0.01534 0.00556 0.02089 -0.63450 D9 1.41295 -0.00003 0.01422 0.00525 0.01950 1.43245 D10 0.73116 -0.00002 0.00069 -0.00051 0.00015 0.73131 D11 2.87186 -0.00004 0.00080 -0.00075 0.00003 2.87189 D12 -1.31738 0.00000 0.00153 -0.00022 0.00130 -1.31607 D13 -1.31995 0.00001 0.00048 -0.00064 -0.00017 -1.32013 D14 0.82075 -0.00001 0.00058 -0.00088 -0.00030 0.82045 D15 2.91470 0.00004 0.00132 -0.00036 0.00098 2.91568 D16 2.87084 -0.00004 0.00153 -0.00040 0.00111 2.87195 D17 -1.27165 -0.00006 0.00164 -0.00064 0.00099 -1.27066 D18 0.82230 -0.00001 0.00238 -0.00012 0.00226 0.82457 D19 0.19251 0.00002 -0.02348 -0.00816 -0.03164 0.16087 D20 2.31851 0.00002 -0.02724 -0.00935 -0.03660 2.28191 D21 -1.95118 -0.00003 -0.02574 -0.00931 -0.03505 -1.98623 D22 -1.86695 0.00000 -0.02549 -0.00882 -0.03429 -1.90124 D23 0.25905 0.00001 -0.02925 -0.01001 -0.03924 0.21980 D24 2.27255 -0.00004 -0.02776 -0.00997 -0.03770 2.23485 D25 2.35271 0.00000 -0.02493 -0.00858 -0.03352 2.31919 D26 -1.80448 0.00001 -0.02869 -0.00977 -0.03848 -1.84296 D27 0.20902 -0.00004 -0.02719 -0.00972 -0.03693 0.17209 D28 0.26160 0.00001 0.02380 0.00785 0.03165 0.29325 D29 -1.79444 0.00001 0.02571 0.00845 0.03418 -1.76026 D30 2.41540 0.00001 0.02482 0.00784 0.03264 2.44803 D31 -1.88565 0.00001 0.02592 0.00880 0.03472 -1.85092 D32 2.34149 0.00001 0.02783 0.00940 0.03726 2.37875 D33 0.26815 0.00001 0.02694 0.00879 0.03572 0.30386 D34 2.43972 0.00002 0.02597 0.00856 0.03452 2.47424 D35 0.38367 0.00002 0.02787 0.00916 0.03706 0.42073 D36 -1.68967 0.00002 0.02698 0.00855 0.03551 -1.65416 D37 2.80794 -0.00003 -0.00302 -0.00043 -0.00339 2.80455 D38 -1.31562 -0.00006 -0.00245 -0.00073 -0.00312 -1.31874 D39 0.74421 -0.00004 -0.00319 -0.00076 -0.00390 0.74031 D40 -1.42078 0.00001 -0.00555 -0.00136 -0.00697 -1.42775 D41 0.73884 -0.00002 -0.00498 -0.00166 -0.00670 0.73215 D42 2.79868 0.00000 -0.00572 -0.00169 -0.00747 2.79120 D43 0.65423 0.00002 -0.00481 -0.00058 -0.00539 0.64884 D44 2.81386 -0.00001 -0.00424 -0.00088 -0.00512 2.80873 D45 -1.40950 0.00000 -0.00498 -0.00092 -0.00590 -1.41540 D46 -2.87260 0.00003 -0.00093 0.00049 -0.00049 -2.87309 D47 -0.82191 0.00003 -0.00135 0.00045 -0.00095 -0.82286 D48 1.25518 0.00006 -0.00172 0.00055 -0.00123 1.25395 D49 1.33745 -0.00003 -0.00245 -0.00015 -0.00254 1.33491 D50 -2.89505 -0.00002 -0.00286 -0.00019 -0.00299 -2.89804 D51 -0.81796 0.00001 -0.00323 -0.00010 -0.00328 -0.82123 D52 -0.73545 -0.00002 -0.00022 0.00023 0.00001 -0.73544 D53 1.31524 -0.00001 -0.00064 0.00019 -0.00044 1.31479 D54 -2.89086 0.00002 -0.00101 0.00028 -0.00073 -2.89158 D55 -0.61768 -0.00001 -0.01546 -0.00468 -0.02010 -0.63778 D56 -2.76462 -0.00003 -0.01476 -0.00457 -0.01931 -2.78393 D57 1.42334 -0.00001 -0.01587 -0.00464 -0.02050 1.40283 D58 1.44534 0.00001 -0.01727 -0.00487 -0.02215 1.42320 D59 -0.70160 -0.00002 -0.01658 -0.00476 -0.02135 -0.72296 D60 -2.79683 0.00001 -0.01769 -0.00483 -0.02255 -2.81938 D61 -2.77029 -0.00001 -0.01567 -0.00461 -0.02023 -2.79052 D62 1.36595 -0.00004 -0.01497 -0.00450 -0.01944 1.34651 D63 -0.72927 -0.00002 -0.01608 -0.00457 -0.02064 -0.74991 D64 -0.33187 -0.00003 0.00785 0.00066 0.00850 -0.32337 D65 1.76348 -0.00001 0.00928 0.00107 0.01034 1.77382 D66 -2.45296 -0.00003 0.00916 0.00090 0.01006 -2.44289 D67 -2.48338 0.00000 0.00735 0.00098 0.00832 -2.47505 D68 -0.38802 0.00002 0.00877 0.00139 0.01016 -0.37786 D69 1.67872 -0.00001 0.00866 0.00123 0.00989 1.68861 D70 1.71995 -0.00003 0.00828 0.00098 0.00926 1.72921 D71 -2.46788 -0.00001 0.00971 0.00139 0.01110 -2.45678 D72 -0.40113 -0.00003 0.00959 0.00123 0.01082 -0.39031 D73 -0.12728 0.00000 -0.00759 -0.00047 -0.00806 -0.13534 D74 1.94250 0.00003 -0.00883 -0.00034 -0.00917 1.93332 D75 -2.26501 0.00003 -0.00856 -0.00043 -0.00899 -2.27400 D76 -2.23009 -0.00002 -0.00948 -0.00080 -0.01028 -2.24037 D77 -0.16032 0.00001 -0.01072 -0.00067 -0.01139 -0.17171 D78 1.91536 0.00001 -0.01045 -0.00076 -0.01120 1.90415 D79 1.98585 -0.00003 -0.00901 -0.00082 -0.00983 1.97601 D80 -2.22756 0.00000 -0.01025 -0.00069 -0.01095 -2.23851 D81 -0.15189 0.00000 -0.00998 -0.00078 -0.01076 -0.16265 D82 0.54169 0.00001 0.00494 0.00017 0.00511 0.54680 D83 -1.50005 0.00002 0.00512 0.00023 0.00536 -1.49469 D84 2.69619 -0.00001 0.00547 0.00000 0.00547 2.70166 D85 -1.52885 0.00000 0.00580 -0.00006 0.00574 -1.52311 D86 2.71259 0.00002 0.00598 0.00000 0.00598 2.71858 D87 0.62564 -0.00002 0.00633 -0.00023 0.00610 0.63175 D88 2.68329 0.00002 0.00552 0.00011 0.00563 2.68892 D89 0.64155 0.00003 0.00570 0.00018 0.00588 0.64742 D90 -1.44540 0.00000 0.00605 -0.00006 0.00600 -1.43941 Item Value Threshold Converged? Maximum Force 0.000278 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.081652 0.001800 NO RMS Displacement 0.019595 0.001200 NO Predicted change in Energy=-1.439103D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031373 0.047672 -0.018668 2 6 0 -0.016507 -0.035230 1.519474 3 6 0 1.483952 -0.030572 1.950896 4 6 0 2.267160 0.298694 0.634461 5 6 0 1.222235 0.875824 -0.335046 6 1 0 1.531868 0.819869 -1.385125 7 1 0 1.034611 1.934209 -0.106083 8 1 0 2.685339 -0.623748 0.208347 9 1 0 3.109446 0.979246 0.804735 10 6 0 1.800718 0.992900 3.069009 11 6 0 3.139939 0.532019 3.699809 12 6 0 3.310366 -0.959828 3.280265 13 6 0 1.978128 -1.339822 2.603977 14 1 0 1.251632 -1.658455 3.364808 15 1 0 2.078048 -2.165241 1.888236 16 1 0 4.136941 -1.060184 2.566631 17 1 0 3.547035 -1.611532 4.128234 18 1 0 3.979937 1.134056 3.336100 19 1 0 3.123903 0.649423 4.788789 20 1 0 1.836350 2.022555 2.691887 21 1 0 1.000628 0.959607 3.820873 22 1 0 -0.521322 0.846764 1.935642 23 1 0 -0.551382 -0.912958 1.900605 24 1 0 0.070171 -0.954496 -0.457115 25 1 0 -0.954858 0.484261 -0.416005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540447 0.000000 3 C 2.486265 1.561257 0.000000 4 C 2.402675 2.471820 1.566791 0.000000 5 C 1.535404 2.409097 2.472970 1.537820 0.000000 6 H 2.215223 3.400788 3.443048 2.211561 1.096207 7 H 2.168636 2.761517 2.879832 2.177726 1.099001 8 H 2.807644 3.060292 2.198105 1.098793 2.164409 9 H 3.377953 3.363272 2.230616 1.096170 2.207115 10 C 3.712649 2.600081 1.548552 2.574203 3.454843 11 C 4.911099 3.877988 2.473358 3.195707 4.480608 12 C 4.802629 3.875997 2.442648 3.110054 4.560744 13 C 3.583504 2.618526 1.544299 2.578230 3.757435 14 H 4.000610 2.765555 2.168668 3.509491 4.484680 15 H 3.603183 3.009999 2.216684 2.771045 3.863092 16 H 5.028515 4.404339 2.911629 3.012625 4.545697 17 H 5.723177 4.689263 3.390656 4.182522 5.613600 18 H 5.340909 4.543009 3.083033 3.306099 4.598795 19 H 5.781826 4.584686 3.347457 4.256226 5.470035 20 H 3.838706 3.007010 2.211014 2.718510 3.294609 21 H 4.079060 2.705679 2.170454 3.492010 4.162666 22 H 2.167470 1.098156 2.188853 3.125554 2.863016 23 H 2.208354 1.096247 2.218945 3.318946 3.368026 24 H 1.098585 2.181621 2.941246 2.754775 2.166155 25 H 1.096043 2.212793 3.437305 3.394012 2.213507 6 7 8 9 10 6 H 0.000000 7 H 1.767757 0.000000 8 H 2.440016 3.060541 0.000000 9 H 2.703634 2.458960 1.762139 0.000000 10 C 4.465594 3.399146 3.402866 2.615319 0.000000 11 C 5.340909 4.569831 3.705775 2.929573 1.550430 12 C 5.300589 5.002186 3.152823 3.150972 2.477259 13 C 4.558108 4.353611 2.598452 3.145668 2.385230 14 H 5.364931 5.000141 3.617925 4.118605 2.723725 15 H 4.463640 4.676704 2.359456 3.482176 3.383045 16 H 5.092875 5.072893 2.803414 2.884320 3.150473 17 H 6.353718 6.067453 4.133250 4.236657 3.309781 18 H 5.327450 4.600415 3.814276 2.681330 2.200059 19 H 6.378153 5.474997 4.774281 3.997709 2.196915 20 H 4.261595 2.911911 3.727154 2.504119 1.097123 21 H 5.234898 4.046231 4.289010 3.680297 1.098431 22 H 3.904332 2.787849 3.927930 3.805125 2.588001 23 H 4.258948 3.827339 3.663843 4.264156 3.244971 24 H 2.479139 3.065613 2.718701 3.816911 4.384142 25 H 2.689913 2.481207 3.855974 4.272444 4.471827 11 12 13 14 15 11 C 0.000000 12 C 1.559060 0.000000 13 C 2.460578 1.541629 0.000000 14 H 2.911375 2.175687 1.099175 0.000000 15 H 3.418278 2.215711 1.097081 1.766370 0.000000 16 H 2.193905 1.096618 2.177169 3.052871 2.433189 17 H 2.223530 1.095345 2.204236 2.419483 2.735344 18 H 1.095595 2.199043 3.265473 3.904176 4.074169 19 H 1.095408 2.213617 3.169116 3.295363 4.174848 20 H 2.221924 3.378390 3.366512 3.787420 4.271054 21 H 2.184981 3.051455 2.779157 2.669316 3.828916 22 H 4.076296 4.444505 3.387489 3.385558 3.978838 23 H 4.353268 4.101068 2.659956 2.439368 2.912434 24 H 5.377102 4.946403 3.627542 4.061835 3.316345 25 H 5.805995 5.825800 4.588025 4.873846 4.639818 16 17 18 19 20 16 H 0.000000 17 H 1.758004 0.000000 18 H 2.330542 2.890179 0.000000 19 H 2.981106 2.393176 1.754414 0.000000 20 H 3.848596 4.265691 2.408195 2.817850 0.000000 21 H 3.935624 3.631724 3.023528 2.354012 1.761504 22 H 5.072871 5.234712 4.722833 4.633256 2.740987 23 H 4.737683 4.716711 5.175303 4.928525 3.865828 24 H 5.068809 5.791865 5.834107 6.278323 4.679576 25 H 6.099823 6.731233 6.233196 6.614639 4.451537 21 22 23 24 25 21 H 0.000000 22 H 2.425523 0.000000 23 H 3.098816 1.760327 0.000000 24 H 4.778150 3.052816 2.438626 0.000000 25 H 4.690524 2.418596 2.735269 1.767031 0.000000 Stoichiometry C9H16 Framework group C1[X(C9H16)] Deg. of freedom 69 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 2.476727 0.461335 -0.034137 2 6 0 1.226251 1.035063 0.658771 3 6 0 0.006012 0.227118 0.114928 4 6 0 0.647819 -0.948054 -0.698638 5 6 0 2.113981 -1.016369 -0.239735 6 1 0 2.765249 -1.532956 -0.954338 7 1 0 2.188593 -1.552703 0.716603 8 1 0 0.615345 -0.719638 -1.772937 9 1 0 0.115281 -1.896102 -0.560088 10 6 0 -0.929821 -0.301206 1.229874 11 6 0 -2.280596 -0.615988 0.536944 12 6 0 -2.253446 0.166591 -0.811203 13 6 0 -0.988119 1.044273 -0.738783 14 1 0 -1.217175 1.986194 -0.220609 15 1 0 -0.589592 1.308408 -1.726201 16 1 0 -2.179228 -0.532274 -1.653018 17 1 0 -3.161052 0.757965 -0.973398 18 1 0 -2.395720 -1.690661 0.357628 19 1 0 -3.125749 -0.315011 1.165472 20 1 0 -0.504812 -1.166443 1.753717 21 1 0 -1.068789 0.486561 1.982644 22 1 0 1.311586 0.886263 1.743448 23 1 0 1.110728 2.113167 0.497208 24 1 0 2.627778 0.941731 -1.010504 25 1 0 3.394707 0.608929 0.546243 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2027512 1.1568875 1.1257953 Standard basis: 6-31G(d) (6D, 7F) There are 167 symmetry adapted cartesian basis functions of A symmetry. There are 167 symmetry adapted basis functions of A symmetry. 167 basis functions, 316 primitive gaussians, 167 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 486.0907937252 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 167 RedAO= T EigKep= 2.65D-03 NBF= 167 NBsUse= 167 1.00D-06 EigRej= -1.00D+00 NBFU= 167 Initial guess from the checkpoint file: "/tmp/webmo-5066/201050/Gau-10360.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 -0.010417 -0.001206 -0.000224 Ang= -1.20 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -352.598789783 A.U. after 9 cycles NFock= 9 Conv=0.72D-08 -V/T= 2.0102 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 -0.000069919 0.000066721 -0.000186578 2 6 -0.000073360 0.000020218 0.000155439 3 6 0.000325878 0.000143182 -0.000590777 4 6 -0.000120749 -0.000115032 0.000425331 5 6 -0.000057268 0.000074609 -0.000222926 6 1 0.000044596 0.000008512 0.000159897 7 1 0.000015300 -0.000035898 -0.000020187 8 1 -0.000051728 0.000042243 -0.000010322 9 1 -0.000022568 -0.000000755 -0.000016919 10 6 -0.000114893 0.000075983 0.000169038 11 6 0.000069583 -0.000216633 -0.000086869 12 6 -0.000018628 0.000248899 -0.000085336 13 6 -0.000063566 -0.000299587 0.000238672 14 1 0.000028615 0.000064157 -0.000051853 15 1 0.000081445 0.000130565 0.000036490 16 1 -0.000002561 0.000025887 0.000078264 17 1 -0.000052100 0.000003141 -0.000040896 18 1 -0.000051376 -0.000014823 -0.000029967 19 1 -0.000001659 0.000041028 -0.000046750 20 1 0.000057108 -0.000063530 0.000031420 21 1 0.000011438 -0.000034570 -0.000076478 22 1 0.000009997 -0.000068219 0.000017104 23 1 0.000058394 0.000018852 -0.000021950 24 1 -0.000038336 -0.000008132 0.000038768 25 1 0.000036356 -0.000106820 0.000137387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000590777 RMS 0.000131152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371403 RMS 0.000049283 Search for a local minimum. Step number 8 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= 5.58D-06 DEPred=-1.44D-06 R=-3.88D+00 Trust test=-3.88D+00 RLast= 1.81D-01 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 1 1 1 0 Eigenvalues --- 0.00007 0.00324 0.00486 0.00503 0.01902 Eigenvalues --- 0.02003 0.02132 0.02178 0.03949 0.04088 Eigenvalues --- 0.04223 0.04292 0.04377 0.04672 0.04892 Eigenvalues --- 0.05084 0.05155 0.05335 0.05466 0.05521 Eigenvalues --- 0.05589 0.05671 0.05800 0.06130 0.06787 Eigenvalues --- 0.06932 0.07035 0.07123 0.07191 0.07236 Eigenvalues --- 0.07525 0.07981 0.08695 0.08751 0.09233 Eigenvalues --- 0.09615 0.10612 0.11119 0.11587 0.11947 Eigenvalues --- 0.19161 0.19953 0.20910 0.25481 0.26326 Eigenvalues --- 0.26725 0.26962 0.27612 0.28081 0.28697 Eigenvalues --- 0.29426 0.30631 0.31173 0.31904 0.31930 Eigenvalues --- 0.31939 0.31946 0.31953 0.31960 0.31967 Eigenvalues --- 0.31990 0.32008 0.32030 0.32041 0.32077 Eigenvalues --- 0.32217 0.32345 0.32797 0.50495 Eigenvalue 1 is 7.13D-05 Eigenvector: D23 D26 D24 D27 D20 1 0.22267 0.21785 0.21358 0.20876 0.20622 D32 D35 D21 D22 D33 1 -0.20367 -0.20201 0.19713 0.19578 -0.19468 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-6.79389705D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.33026 0.59700 -1.38215 0.24902 0.20588 Iteration 1 RMS(Cart)= 0.02103693 RMS(Int)= 0.00022282 Iteration 2 RMS(Cart)= 0.00028222 RMS(Int)= 0.00007818 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00007818 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91102 0.00001 0.00105 0.00064 0.00174 2.91276 R2 2.90149 0.00006 -0.00006 0.00010 0.00018 2.90167 R3 2.07602 -0.00002 -0.00008 -0.00002 -0.00010 2.07592 R4 2.07122 -0.00012 0.00000 -0.00009 -0.00009 2.07113 R5 2.95035 -0.00002 0.00118 0.00068 0.00175 2.95210 R6 2.07521 -0.00005 -0.00020 -0.00015 -0.00035 2.07487 R7 2.07161 -0.00006 -0.00003 -0.00003 -0.00007 2.07154 R8 2.96081 -0.00037 -0.00095 -0.00117 -0.00224 2.95857 R9 2.92634 -0.00001 0.00055 0.00035 0.00092 2.92726 R10 2.91830 0.00008 -0.00084 -0.00010 -0.00092 2.91738 R11 2.90606 0.00008 -0.00106 -0.00036 -0.00137 2.90468 R12 2.07642 -0.00005 0.00033 0.00003 0.00036 2.07678 R13 2.07146 -0.00002 -0.00002 -0.00001 -0.00003 2.07143 R14 2.07153 -0.00014 0.00004 -0.00007 -0.00003 2.07150 R15 2.07681 -0.00004 0.00007 -0.00004 0.00003 2.07684 R16 2.92989 -0.00005 0.00056 0.00011 0.00066 2.93055 R17 2.07326 -0.00007 0.00005 0.00003 0.00008 2.07335 R18 2.07573 -0.00006 0.00002 -0.00008 -0.00006 2.07567 R19 2.94620 -0.00021 -0.00011 -0.00022 -0.00036 2.94583 R20 2.07038 -0.00004 -0.00004 -0.00005 -0.00009 2.07028 R21 2.07002 -0.00004 0.00004 -0.00002 0.00002 2.07004 R22 2.91326 -0.00008 -0.00041 -0.00014 -0.00055 2.91271 R23 2.07231 -0.00006 0.00007 -0.00004 0.00003 2.07234 R24 2.06990 -0.00004 -0.00003 -0.00002 -0.00005 2.06986 R25 2.07714 -0.00007 0.00015 -0.00006 0.00009 2.07723 R26 2.07318 -0.00011 0.00010 -0.00004 0.00006 2.07324 A1 1.79968 -0.00006 0.00125 0.00098 0.00206 1.80175 A2 1.92679 -0.00003 0.00006 -0.00022 -0.00013 1.92665 A3 1.97311 -0.00002 -0.00008 -0.00037 -0.00038 1.97273 A4 1.91169 0.00004 -0.00114 -0.00030 -0.00142 1.91027 A5 1.98054 0.00008 0.00003 0.00018 0.00029 1.98083 A6 1.87190 -0.00001 -0.00014 -0.00026 -0.00043 1.87147 A7 1.85983 0.00000 0.00126 0.00074 0.00153 1.86137 A8 1.90789 0.00002 0.00088 0.00061 0.00162 1.90951 A9 1.96658 0.00000 -0.00165 -0.00093 -0.00244 1.96414 A10 1.91206 0.00001 0.00031 0.00011 0.00053 1.91258 A11 1.95544 -0.00003 -0.00026 -0.00029 -0.00038 1.95507 A12 1.86191 0.00000 -0.00048 -0.00021 -0.00077 1.86114 A13 1.82231 0.00004 -0.00040 -0.00011 -0.00079 1.82152 A14 1.98022 -0.00002 -0.00037 -0.00044 -0.00073 1.97949 A15 2.00630 -0.00002 0.00118 0.00024 0.00152 2.00782 A16 1.94498 0.00000 -0.00250 -0.00095 -0.00336 1.94162 A17 1.95361 0.00002 0.00145 0.00111 0.00266 1.95627 A18 1.76147 -0.00002 0.00056 0.00013 0.00062 1.76209 A19 1.84306 0.00006 -0.00195 -0.00070 -0.00310 1.83995 A20 1.91735 0.00000 -0.00022 0.00008 -0.00005 1.91729 A21 1.96499 -0.00002 0.00042 0.00022 0.00081 1.96580 A22 1.90622 -0.00004 -0.00050 -0.00054 -0.00092 1.90530 A23 1.96822 -0.00003 0.00153 0.00042 0.00210 1.97032 A24 1.86399 0.00002 0.00066 0.00049 0.00107 1.86506 A25 1.79512 -0.00005 -0.00161 -0.00050 -0.00226 1.79286 A26 1.98283 0.00006 -0.00004 0.00014 0.00018 1.98301 A27 1.91465 0.00003 0.00049 0.00036 0.00087 1.91552 A28 1.97450 -0.00002 0.00090 0.00009 0.00105 1.97556 A29 1.92419 -0.00001 -0.00015 -0.00020 -0.00033 1.92386 A30 1.87229 -0.00001 0.00036 0.00010 0.00043 1.87273 A31 1.84833 -0.00005 0.00057 -0.00001 0.00058 1.84891 A32 1.95922 0.00002 -0.00010 0.00014 0.00003 1.95925 A33 1.90202 0.00000 0.00020 0.00003 0.00024 1.90226 A34 1.97227 -0.00002 0.00002 -0.00019 -0.00017 1.97210 A35 1.91949 0.00004 -0.00013 0.00017 0.00004 1.91953 A36 1.86229 0.00001 -0.00056 -0.00014 -0.00069 1.86160 A37 1.84355 0.00005 0.00025 0.00013 0.00033 1.84388 A38 1.94319 -0.00002 0.00103 0.00018 0.00122 1.94441 A39 1.93902 -0.00004 -0.00086 -0.00035 -0.00120 1.93783 A40 1.93122 0.00000 0.00050 0.00026 0.00077 1.93199 A41 1.95161 -0.00001 -0.00069 -0.00016 -0.00084 1.95077 A42 1.85704 0.00001 -0.00020 -0.00006 -0.00026 1.85678 A43 1.83324 0.00005 -0.00045 0.00007 -0.00041 1.83284 A44 1.92313 -0.00002 -0.00007 0.00010 0.00006 1.92318 A45 1.96559 0.00000 0.00024 -0.00003 0.00021 1.96581 A46 1.92126 0.00003 -0.00059 0.00004 -0.00054 1.92072 A47 1.96024 -0.00006 0.00078 -0.00004 0.00075 1.96099 A48 1.86135 0.00001 0.00006 -0.00014 -0.00009 1.86126 A49 1.82666 -0.00006 0.00005 0.00014 0.00021 1.82687 A50 1.90390 0.00000 -0.00004 -0.00024 -0.00028 1.90363 A51 1.97263 0.00001 0.00005 -0.00009 -0.00005 1.97258 A52 1.91663 0.00003 -0.00031 -0.00004 -0.00037 1.91626 A53 1.97463 -0.00001 0.00046 0.00005 0.00050 1.97513 A54 1.86887 0.00002 -0.00022 0.00017 -0.00005 1.86882 D1 -0.55375 -0.00001 0.01402 0.00868 0.02274 -0.53100 D2 1.51110 0.00002 0.01555 0.00955 0.02509 1.53619 D3 -2.70513 0.00003 0.01451 0.00911 0.02368 -2.68145 D4 1.48703 -0.00001 0.01339 0.00875 0.02214 1.50917 D5 -2.73130 0.00002 0.01492 0.00962 0.02448 -2.70682 D6 -0.66435 0.00003 0.01388 0.00918 0.02308 -0.64127 D7 -2.69935 -0.00006 0.01320 0.00802 0.02124 -2.67810 D8 -0.63450 -0.00003 0.01473 0.00888 0.02359 -0.61091 D9 1.43245 -0.00002 0.01369 0.00844 0.02219 1.45464 D10 0.73131 -0.00004 0.00034 -0.00169 -0.00141 0.72990 D11 2.87189 -0.00006 0.00035 -0.00184 -0.00153 2.87036 D12 -1.31607 -0.00001 0.00113 -0.00136 -0.00024 -1.31631 D13 -1.32013 0.00001 0.00013 -0.00181 -0.00170 -1.32182 D14 0.82045 -0.00001 0.00014 -0.00196 -0.00181 0.81864 D15 2.91568 0.00003 0.00092 -0.00148 -0.00052 2.91515 D16 2.87195 -0.00006 0.00109 -0.00139 -0.00034 2.87161 D17 -1.27066 -0.00008 0.00110 -0.00154 -0.00046 -1.27112 D18 0.82457 -0.00003 0.00188 -0.00106 0.00083 0.82540 D19 0.16087 0.00002 -0.02238 -0.01207 -0.03444 0.12643 D20 2.28191 0.00003 -0.02593 -0.01356 -0.03950 2.24241 D21 -1.98623 -0.00002 -0.02463 -0.01354 -0.03816 -2.02438 D22 -1.90124 -0.00001 -0.02429 -0.01327 -0.03751 -1.93875 D23 0.21980 0.00000 -0.02784 -0.01476 -0.04257 0.17723 D24 2.23485 -0.00005 -0.02654 -0.01474 -0.04123 2.19362 D25 2.31919 0.00000 -0.02374 -0.01290 -0.03666 2.28252 D26 -1.84296 0.00002 -0.02729 -0.01439 -0.04173 -1.88469 D27 0.17209 -0.00004 -0.02599 -0.01437 -0.04038 0.13170 D28 0.29325 0.00000 0.02251 0.01105 0.03354 0.32679 D29 -1.76026 0.00001 0.02429 0.01204 0.03637 -1.72390 D30 2.44803 0.00000 0.02334 0.01123 0.03453 2.48256 D31 -1.85092 0.00000 0.02461 0.01219 0.03679 -1.81413 D32 2.37875 0.00001 0.02640 0.01317 0.03961 2.41836 D33 0.30386 0.00000 0.02545 0.01236 0.03778 0.34164 D34 2.47424 0.00001 0.02455 0.01194 0.03647 2.51071 D35 0.42073 0.00002 0.02633 0.01293 0.03930 0.46003 D36 -1.65416 0.00001 0.02538 0.01212 0.03746 -1.61670 D37 2.80455 -0.00003 -0.00270 -0.00061 -0.00320 2.80135 D38 -1.31874 -0.00007 -0.00234 -0.00076 -0.00299 -1.32174 D39 0.74031 -0.00004 -0.00296 -0.00082 -0.00368 0.73663 D40 -1.42775 0.00001 -0.00520 -0.00170 -0.00701 -1.43476 D41 0.73215 -0.00003 -0.00484 -0.00185 -0.00680 0.72534 D42 2.79120 0.00000 -0.00547 -0.00191 -0.00749 2.78371 D43 0.64884 0.00003 -0.00430 -0.00075 -0.00505 0.64379 D44 2.80873 -0.00001 -0.00394 -0.00091 -0.00485 2.80389 D45 -1.41540 0.00001 -0.00456 -0.00097 -0.00553 -1.42093 D46 -2.87309 0.00003 -0.00055 0.00075 0.00011 -2.87298 D47 -0.82286 0.00004 -0.00090 0.00066 -0.00034 -0.82320 D48 1.25395 0.00008 -0.00117 0.00065 -0.00062 1.25333 D49 1.33491 -0.00002 -0.00195 -0.00012 -0.00196 1.33295 D50 -2.89804 -0.00001 -0.00230 -0.00021 -0.00241 -2.90045 D51 -0.82123 0.00002 -0.00258 -0.00022 -0.00269 -0.82393 D52 -0.73544 -0.00002 0.00000 0.00043 0.00043 -0.73501 D53 1.31479 -0.00001 -0.00035 0.00034 -0.00001 1.31478 D54 -2.89158 0.00002 -0.00062 0.00033 -0.00029 -2.89188 D55 -0.63778 -0.00001 -0.01444 -0.00600 -0.02038 -0.65816 D56 -2.78393 -0.00004 -0.01384 -0.00589 -0.01969 -2.80362 D57 1.40283 0.00000 -0.01480 -0.00594 -0.02072 1.38211 D58 1.42320 0.00001 -0.01602 -0.00656 -0.02258 1.40061 D59 -0.72296 -0.00002 -0.01542 -0.00644 -0.02189 -0.74485 D60 -2.81938 0.00001 -0.01638 -0.00650 -0.02293 -2.84230 D61 -2.79052 -0.00001 -0.01457 -0.00605 -0.02054 -2.81106 D62 1.34651 -0.00004 -0.01396 -0.00594 -0.01985 1.32666 D63 -0.74991 0.00000 -0.01492 -0.00599 -0.02089 -0.77079 D64 -0.32337 -0.00003 0.00680 0.00074 0.00752 -0.31585 D65 1.77382 -0.00001 0.00811 0.00123 0.00933 1.78315 D66 -2.44289 -0.00003 0.00797 0.00105 0.00901 -2.43388 D67 -2.47505 -0.00001 0.00652 0.00068 0.00719 -2.46786 D68 -0.37786 0.00001 0.00783 0.00117 0.00900 -0.36886 D69 1.68861 -0.00001 0.00768 0.00099 0.00867 1.69729 D70 1.72921 -0.00004 0.00730 0.00086 0.00815 1.73736 D71 -2.45678 -0.00002 0.00861 0.00135 0.00996 -2.44683 D72 -0.39031 -0.00004 0.00846 0.00117 0.00964 -0.38068 D73 -0.13534 -0.00001 -0.00646 -0.00042 -0.00688 -0.14222 D74 1.93332 0.00004 -0.00745 -0.00028 -0.00772 1.92560 D75 -2.27400 0.00003 -0.00726 -0.00040 -0.00766 -2.28166 D76 -2.24037 -0.00002 -0.00811 -0.00085 -0.00897 -2.24934 D77 -0.17171 0.00003 -0.00910 -0.00071 -0.00981 -0.18152 D78 1.90415 0.00003 -0.00892 -0.00084 -0.00975 1.89440 D79 1.97601 -0.00003 -0.00774 -0.00085 -0.00860 1.96741 D80 -2.23851 0.00002 -0.00873 -0.00071 -0.00944 -2.24795 D81 -0.16265 0.00001 -0.00854 -0.00084 -0.00938 -0.17203 D82 0.54680 0.00002 0.00410 0.00004 0.00415 0.55096 D83 -1.49469 0.00003 0.00426 0.00027 0.00454 -1.49016 D84 2.70166 -0.00002 0.00446 0.00005 0.00453 2.70619 D85 -1.52311 0.00000 0.00473 -0.00015 0.00459 -1.51852 D86 2.71858 0.00002 0.00489 0.00008 0.00498 2.72355 D87 0.63175 -0.00003 0.00509 -0.00013 0.00497 0.63671 D88 2.68892 0.00002 0.00455 0.00002 0.00459 2.69351 D89 0.64742 0.00003 0.00472 0.00025 0.00497 0.65240 D90 -1.43941 -0.00002 0.00492 0.00004 0.00496 -1.43445 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.087026 0.001800 NO RMS Displacement 0.021044 0.001200 NO Predicted change in Energy=-2.268015D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034594 0.066295 -0.020568 2 6 0 -0.016265 -0.055262 1.515890 3 6 0 1.484954 -0.043712 1.947889 4 6 0 2.266087 0.276886 0.629492 5 6 0 1.226391 0.888556 -0.323160 6 1 0 1.531630 0.853341 -1.375409 7 1 0 1.051906 1.943355 -0.068618 8 1 0 2.654814 -0.652632 0.190570 9 1 0 3.127600 0.933194 0.798616 10 6 0 1.799455 0.994810 3.053367 11 6 0 3.136704 0.541962 3.694933 12 6 0 3.313721 -0.952278 3.287524 13 6 0 1.982633 -1.343436 2.616016 14 1 0 1.257144 -1.654595 3.380961 15 1 0 2.083975 -2.177126 1.910079 16 1 0 4.139478 -1.054547 2.573190 17 1 0 3.555101 -1.595917 4.140279 18 1 0 3.977648 1.144011 3.333586 19 1 0 3.112643 0.666304 4.783006 20 1 0 1.836886 2.019329 2.662554 21 1 0 0.997050 0.972864 3.803128 22 1 0 -0.532603 0.807843 1.956328 23 1 0 -0.539747 -0.949810 1.872861 24 1 0 0.055534 -0.925583 -0.484061 25 1 0 -0.955180 0.521182 -0.403718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541367 0.000000 3 C 2.489166 1.562182 0.000000 4 C 2.400012 2.470861 1.565607 0.000000 5 C 1.535499 2.411864 2.468531 1.537093 0.000000 6 H 2.215421 3.403108 3.442556 2.211640 1.096192 7 H 2.169365 2.765163 2.863960 2.176859 1.099017 8 H 2.791837 3.041050 2.197163 1.098983 2.163232 9 H 3.379651 3.372745 2.230126 1.096151 2.207933 10 C 3.697965 2.600639 1.549038 2.570668 3.426460 11 C 4.907987 3.878933 2.474562 3.197682 4.462566 12 C 4.815825 3.877129 2.442233 3.110228 4.558800 13 C 3.606677 2.620164 1.543813 2.579160 3.767286 14 H 4.024978 2.767296 2.168072 3.509867 4.493226 15 H 3.639872 3.011428 2.216238 2.774030 3.888600 16 H 5.040510 4.403028 2.908486 3.010029 4.544290 17 H 5.741210 4.692088 3.391374 4.182651 5.614070 18 H 5.339466 4.549023 3.089396 3.315641 4.583281 19 H 5.774030 4.580914 3.345352 4.256757 5.447961 20 H 3.809976 3.008809 2.211502 2.711764 3.250514 21 H 4.062856 2.704683 2.171033 3.488095 4.133516 22 H 2.169337 1.097971 2.189921 3.142463 2.880389 23 H 2.207424 1.096211 2.219472 3.305065 3.364720 24 H 1.098532 2.182296 2.955557 2.751813 2.165155 25 H 1.095995 2.213310 3.435609 3.391720 2.213753 6 7 8 9 10 6 H 0.000000 7 H 1.768041 0.000000 8 H 2.445770 3.061968 0.000000 9 H 2.698125 2.465973 1.762978 0.000000 10 C 4.439121 3.347440 3.411936 2.617569 0.000000 11 C 5.327437 4.524887 3.733609 2.922636 1.550778 12 C 5.308394 4.976363 3.180419 3.127988 2.477697 13 C 4.578286 4.344710 2.609947 3.130006 2.385838 14 H 5.384063 4.988684 3.624363 4.106551 2.724108 15 H 4.503692 4.686019 2.367836 3.463898 3.383672 16 H 5.102190 5.049720 2.835955 2.850285 3.147403 17 H 6.365226 6.042122 4.159387 4.212585 3.312935 18 H 5.314332 4.557840 3.854395 2.681995 2.201206 19 H 6.360869 5.423629 4.799965 3.993346 2.196367 20 H 4.214006 2.842756 3.730829 2.513940 1.097167 21 H 5.207427 3.991901 4.294297 3.683464 1.098397 22 H 3.919643 2.810777 3.925623 3.840976 2.583979 23 H 4.253612 3.830549 3.622656 4.260181 3.262975 24 H 2.477484 3.065315 2.699238 3.812860 4.386635 25 H 2.690490 2.482592 3.842275 4.276032 4.445646 11 12 13 14 15 11 C 0.000000 12 C 1.558869 0.000000 13 C 2.459810 1.541338 0.000000 14 H 2.907952 2.175199 1.099225 0.000000 15 H 3.418682 2.215826 1.097114 1.766404 0.000000 16 H 2.193789 1.096635 2.176528 3.052934 2.434131 17 H 2.223492 1.095320 2.204491 2.420870 2.734192 18 H 1.095546 2.199397 3.268391 3.903278 4.079500 19 H 1.095418 2.212850 3.164146 3.285602 4.170967 20 H 2.222149 3.376696 3.366243 3.788130 4.270539 21 H 2.185291 3.055975 2.783137 2.673839 3.832424 22 H 4.069060 4.434447 3.374848 3.361008 3.969718 23 H 4.365962 4.104935 2.658876 2.449470 2.896827 24 H 5.395488 4.984110 3.674070 4.112630 3.378289 25 H 5.791622 5.832655 4.607204 4.894096 4.676642 16 17 18 19 20 16 H 0.000000 17 H 1.757938 0.000000 18 H 2.331963 2.887301 0.000000 19 H 2.983120 2.393013 1.754210 0.000000 20 H 3.841697 4.266842 2.408179 2.820381 0.000000 21 H 3.936750 3.640869 3.022205 2.351569 1.761058 22 H 5.067283 5.220826 4.727812 4.614972 2.753349 23 H 4.732503 4.725084 5.188898 4.941733 3.884300 24 H 5.103138 5.837879 5.851549 6.294602 4.663358 25 H 6.107409 6.743340 6.219979 6.593204 4.409319 21 22 23 24 25 21 H 0.000000 22 H 2.403693 0.000000 23 H 3.127994 1.759648 0.000000 24 H 4.782316 3.050602 2.431055 0.000000 25 H 4.659696 2.414655 2.742118 1.766671 0.000000 Stoichiometry C9H16 Framework group C1[X(C9H16)] Deg. of freedom 69 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 2.482725 0.450512 -0.015027 2 6 0 1.227400 1.033787 0.663031 3 6 0 0.006269 0.232177 0.109248 4 6 0 0.648181 -0.918531 -0.736296 5 6 0 2.103639 -1.018428 -0.252234 6 1 0 2.760792 -1.532246 -0.963415 7 1 0 2.151627 -1.572139 0.695891 8 1 0 0.639966 -0.648202 -1.801481 9 1 0 0.102316 -1.864624 -0.644183 10 6 0 -0.913696 -0.333332 1.219827 11 6 0 -2.272118 -0.634480 0.535057 12 6 0 -2.261678 0.178178 -0.795188 13 6 0 -1.002417 1.063143 -0.712583 14 1 0 -1.233399 1.989237 -0.167338 15 1 0 -0.615745 1.356496 -1.696497 16 1 0 -2.188273 -0.500993 -1.653061 17 1 0 -3.175136 0.765621 -0.937423 18 1 0 -2.389872 -1.704939 0.333877 19 1 0 -3.109658 -0.347302 1.180035 20 1 0 -0.478343 -1.211440 1.712951 21 1 0 -1.046638 0.430946 1.997439 22 1 0 1.299607 0.890585 1.749227 23 1 0 1.121643 2.111863 0.494966 24 1 0 2.659883 0.943121 -0.980803 25 1 0 3.391405 0.575854 0.584801 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2030713 1.1583744 1.1253174 Standard basis: 6-31G(d) (6D, 7F) There are 167 symmetry adapted cartesian basis functions of A symmetry. There are 167 symmetry adapted basis functions of A symmetry. 167 basis functions, 316 primitive gaussians, 167 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 486.1351338635 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 167 RedAO= T EigKep= 2.65D-03 NBF= 167 NBsUse= 167 1.00D-06 EigRej= -1.00D+00 NBFU= 167 Initial guess from the checkpoint file: "/tmp/webmo-5066/201050/Gau-10360.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999943 -0.010603 -0.001307 -0.000270 Ang= -1.22 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -352.598787306 A.U. after 9 cycles NFock= 9 Conv=0.70D-08 -V/T= 2.0102 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 -0.000031383 0.000102288 -0.000201759 2 6 -0.000100322 0.000059391 0.000136493 3 6 0.000395306 0.000257335 -0.000596156 4 6 -0.000125878 -0.000202128 0.000419751 5 6 -0.000043941 0.000052833 -0.000192336 6 1 0.000042920 -0.000025258 0.000151334 7 1 0.000027344 -0.000026263 -0.000059942 8 1 -0.000068769 0.000075745 0.000016707 9 1 -0.000036940 0.000026046 -0.000022382 10 6 -0.000110076 0.000039908 0.000165486 11 6 0.000031421 -0.000204514 -0.000038265 12 6 0.000008316 0.000270115 -0.000168906 13 6 -0.000113910 -0.000351114 0.000277957 14 1 0.000020525 0.000056990 -0.000055827 15 1 0.000090063 0.000146623 0.000021452 16 1 -0.000003897 0.000032288 0.000092012 17 1 -0.000075591 -0.000000374 -0.000012107 18 1 -0.000048705 -0.000011371 -0.000071684 19 1 0.000021335 0.000037357 -0.000040163 20 1 0.000082566 -0.000054260 0.000059684 21 1 0.000026201 -0.000063046 -0.000075562 22 1 0.000005471 -0.000073599 0.000044448 23 1 0.000087647 -0.000017003 -0.000023572 24 1 -0.000103924 -0.000036709 0.000036746 25 1 0.000024220 -0.000091281 0.000136589 ------------------------------------------------------------------- Cartesian Forces: Max 0.000596156 RMS 0.000142599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000388456 RMS 0.000054109 Search for a local minimum. Step number 9 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 DE= 2.48D-06 DEPred=-2.27D-06 R=-1.09D+00 Trust test=-1.09D+00 RLast= 1.92D-01 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 1 1 1 0 Eigenvalues --- 0.00009 0.00299 0.00491 0.00646 0.01887 Eigenvalues --- 0.01972 0.02051 0.02235 0.03952 0.04119 Eigenvalues --- 0.04173 0.04309 0.04489 0.04700 0.04889 Eigenvalues --- 0.05084 0.05142 0.05320 0.05426 0.05503 Eigenvalues --- 0.05591 0.05677 0.05782 0.06110 0.06753 Eigenvalues --- 0.06785 0.07037 0.07114 0.07195 0.07240 Eigenvalues --- 0.07584 0.07973 0.08684 0.08749 0.09208 Eigenvalues --- 0.09622 0.10460 0.11121 0.11561 0.12140 Eigenvalues --- 0.19106 0.19978 0.20914 0.24174 0.26305 Eigenvalues --- 0.26655 0.26811 0.27565 0.28074 0.28689 Eigenvalues --- 0.29140 0.30738 0.31009 0.31907 0.31937 Eigenvalues --- 0.31938 0.31948 0.31955 0.31960 0.31966 Eigenvalues --- 0.31990 0.32007 0.32035 0.32061 0.32081 Eigenvalues --- 0.32185 0.32435 0.32789 0.40596 Eigenvalue 1 is 9.41D-05 Eigenvector: D23 D26 D24 D27 D20 1 0.22421 0.21937 0.21698 0.21213 0.20581 D22 D32 D21 D35 D25 1 0.20090 -0.20003 0.19857 -0.19851 0.19606 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.05657587D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.74855 -2.87125 3.47518 -2.99370 1.64122 Iteration 1 RMS(Cart)= 0.01290279 RMS(Int)= 0.00014758 Iteration 2 RMS(Cart)= 0.00010679 RMS(Int)= 0.00012578 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00012578 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91276 0.00003 -0.00125 0.00077 -0.00056 2.91220 R2 2.90167 0.00006 0.00011 0.00033 0.00023 2.90190 R3 2.07592 0.00001 0.00008 0.00000 0.00009 2.07601 R4 2.07113 -0.00011 -0.00002 -0.00018 -0.00020 2.07093 R5 2.95210 0.00000 -0.00169 0.00020 -0.00130 2.95079 R6 2.07487 -0.00004 0.00026 -0.00011 0.00015 2.07502 R7 2.07154 -0.00004 -0.00003 -0.00003 -0.00006 2.07148 R8 2.95857 -0.00039 0.00075 -0.00094 0.00000 2.95857 R9 2.92726 -0.00001 -0.00064 0.00029 -0.00038 2.92688 R10 2.91738 0.00010 0.00111 -0.00009 0.00098 2.91837 R11 2.90468 0.00008 0.00160 -0.00037 0.00114 2.90583 R12 2.07678 -0.00009 -0.00043 0.00002 -0.00042 2.07636 R13 2.07143 -0.00001 -0.00002 -0.00003 -0.00005 2.07137 R14 2.07150 -0.00013 -0.00015 -0.00011 -0.00026 2.07124 R15 2.07684 -0.00004 -0.00011 -0.00002 -0.00013 2.07671 R16 2.93055 -0.00009 -0.00083 0.00016 -0.00066 2.92989 R17 2.07335 -0.00007 -0.00010 -0.00015 -0.00025 2.07310 R18 2.07567 -0.00007 -0.00005 -0.00005 -0.00010 2.07557 R19 2.94583 -0.00022 -0.00009 -0.00038 -0.00043 2.94541 R20 2.07028 -0.00003 0.00004 -0.00001 0.00003 2.07031 R21 2.07004 -0.00003 -0.00003 -0.00009 -0.00011 2.06993 R22 2.91271 -0.00008 0.00055 -0.00012 0.00043 2.91314 R23 2.07234 -0.00007 -0.00013 -0.00004 -0.00017 2.07217 R24 2.06986 -0.00002 0.00003 -0.00008 -0.00006 2.06980 R25 2.07723 -0.00006 -0.00020 0.00004 -0.00016 2.07707 R26 2.07324 -0.00012 -0.00015 -0.00012 -0.00027 2.07297 A1 1.80175 -0.00006 -0.00179 0.00115 -0.00037 1.80138 A2 1.92665 -0.00006 -0.00021 -0.00049 -0.00074 1.92591 A3 1.97273 0.00000 0.00025 -0.00034 -0.00021 1.97252 A4 1.91027 0.00006 0.00133 -0.00013 0.00116 1.91143 A5 1.98083 0.00009 0.00026 0.00008 0.00022 1.98105 A6 1.87147 -0.00003 0.00017 -0.00026 -0.00004 1.87142 A7 1.86137 0.00001 -0.00151 0.00043 -0.00033 1.86104 A8 1.90951 0.00005 -0.00115 0.00074 -0.00062 1.90889 A9 1.96414 -0.00002 0.00199 -0.00091 0.00084 1.96499 A10 1.91258 -0.00001 -0.00028 0.00028 -0.00017 1.91242 A11 1.95507 -0.00003 0.00029 -0.00030 -0.00028 1.95479 A12 1.86114 0.00001 0.00058 -0.00019 0.00051 1.86165 A13 1.82152 0.00003 0.00044 0.00002 0.00091 1.82243 A14 1.97949 -0.00003 0.00057 -0.00023 0.00021 1.97971 A15 2.00782 -0.00002 -0.00155 -0.00002 -0.00172 2.00610 A16 1.94162 0.00004 0.00342 0.00007 0.00335 1.94497 A17 1.95627 0.00000 -0.00210 0.00065 -0.00162 1.95465 A18 1.76209 -0.00003 -0.00069 -0.00046 -0.00104 1.76105 A19 1.83995 0.00009 0.00256 -0.00033 0.00296 1.84291 A20 1.91729 -0.00002 0.00004 -0.00015 -0.00026 1.91704 A21 1.96580 -0.00002 -0.00046 0.00081 0.00006 1.96587 A22 1.90530 -0.00005 0.00060 -0.00081 -0.00041 1.90489 A23 1.97032 -0.00004 -0.00175 0.00033 -0.00166 1.96866 A24 1.86506 0.00003 -0.00093 0.00010 -0.00070 1.86435 A25 1.79286 -0.00005 0.00223 -0.00041 0.00206 1.79492 A26 1.98301 0.00005 0.00006 0.00011 0.00006 1.98306 A27 1.91552 0.00004 -0.00090 0.00044 -0.00047 1.91505 A28 1.97556 -0.00001 -0.00113 0.00009 -0.00114 1.97441 A29 1.92386 -0.00002 0.00025 -0.00027 -0.00006 1.92380 A30 1.87273 -0.00002 -0.00047 0.00003 -0.00040 1.87233 A31 1.84891 -0.00003 -0.00045 -0.00010 -0.00058 1.84833 A32 1.95925 0.00004 0.00047 0.00034 0.00083 1.96009 A33 1.90226 -0.00002 -0.00055 -0.00014 -0.00069 1.90156 A34 1.97210 -0.00005 -0.00010 -0.00016 -0.00026 1.97184 A35 1.91953 0.00004 -0.00012 0.00006 -0.00004 1.91949 A36 1.86160 0.00002 0.00072 -0.00001 0.00070 1.86230 A37 1.84388 0.00004 -0.00032 -0.00009 -0.00035 1.84353 A38 1.94441 -0.00003 -0.00148 0.00030 -0.00119 1.94322 A39 1.93783 -0.00002 0.00118 -0.00036 0.00080 1.93863 A40 1.93199 0.00001 -0.00071 0.00028 -0.00045 1.93154 A41 1.95077 -0.00001 0.00108 0.00002 0.00110 1.95187 A42 1.85678 0.00002 0.00022 -0.00013 0.00009 1.85687 A43 1.83284 0.00006 0.00071 -0.00020 0.00056 1.83340 A44 1.92318 -0.00003 -0.00009 0.00002 -0.00010 1.92308 A45 1.96581 -0.00001 -0.00016 0.00026 0.00011 1.96591 A46 1.92072 0.00004 0.00060 -0.00009 0.00050 1.92122 A47 1.96099 -0.00007 -0.00098 -0.00003 -0.00103 1.95997 A48 1.86126 0.00002 -0.00005 0.00002 -0.00002 1.86123 A49 1.82687 -0.00008 0.00012 -0.00039 -0.00031 1.82656 A50 1.90363 0.00002 -0.00021 0.00018 -0.00003 1.90360 A51 1.97258 0.00000 0.00010 -0.00017 -0.00004 1.97253 A52 1.91626 0.00004 0.00034 0.00031 0.00067 1.91693 A53 1.97513 0.00000 -0.00062 -0.00002 -0.00063 1.97450 A54 1.86882 0.00002 0.00026 0.00012 0.00037 1.86920 D1 -0.53100 0.00001 -0.01781 0.00770 -0.01018 -0.54118 D2 1.53619 0.00003 -0.01958 0.00867 -0.01089 1.52530 D3 -2.68145 0.00005 -0.01838 0.00835 -0.01014 -2.69158 D4 1.50917 0.00002 -0.01732 0.00794 -0.00937 1.49980 D5 -2.70682 0.00004 -0.01909 0.00891 -0.01009 -2.71691 D6 -0.64127 0.00007 -0.01789 0.00860 -0.00933 -0.65060 D7 -2.67810 -0.00005 -0.01708 0.00703 -0.01009 -2.68820 D8 -0.61091 -0.00003 -0.01885 0.00800 -0.01081 -0.62172 D9 1.45464 -0.00001 -0.01765 0.00769 -0.01005 1.44459 D10 0.72990 -0.00007 -0.00108 -0.00245 -0.00343 0.72646 D11 2.87036 -0.00008 -0.00093 -0.00255 -0.00343 2.86693 D12 -1.31631 -0.00004 -0.00213 -0.00212 -0.00424 -1.32055 D13 -1.32182 0.00000 -0.00050 -0.00243 -0.00290 -1.32473 D14 0.81864 -0.00002 -0.00035 -0.00253 -0.00290 0.81574 D15 2.91515 0.00002 -0.00155 -0.00210 -0.00371 2.91145 D16 2.87161 -0.00007 -0.00182 -0.00206 -0.00381 2.86780 D17 -1.27112 -0.00008 -0.00168 -0.00216 -0.00380 -1.27492 D18 0.82540 -0.00004 -0.00287 -0.00173 -0.00461 0.82079 D19 0.12643 0.00001 0.02900 -0.00985 0.01914 0.14557 D20 2.24241 0.00007 0.03384 -0.00988 0.02398 2.26639 D21 -2.02438 0.00000 0.03226 -0.01067 0.02157 -2.00281 D22 -1.93875 -0.00004 0.03135 -0.01112 0.02015 -1.91860 D23 0.17723 0.00001 0.03619 -0.01115 0.02499 0.20222 D24 2.19362 -0.00005 0.03461 -0.01194 0.02258 2.21620 D25 2.28252 -0.00002 0.03063 -0.01089 0.01979 2.30231 D26 -1.88469 0.00003 0.03547 -0.01092 0.02464 -1.86005 D27 0.13170 -0.00003 0.03390 -0.01171 0.02223 0.15393 D28 0.32679 -0.00001 -0.02948 0.00843 -0.02104 0.30575 D29 -1.72390 0.00001 -0.03163 0.00964 -0.02207 -1.74596 D30 2.48256 -0.00001 -0.03020 0.00910 -0.02105 2.46151 D31 -1.81413 -0.00002 -0.03240 0.00866 -0.02374 -1.83787 D32 2.41836 0.00000 -0.03455 0.00987 -0.02476 2.39360 D33 0.34164 -0.00002 -0.03312 0.00932 -0.02374 0.31790 D34 2.51071 -0.00001 -0.03234 0.00880 -0.02351 2.48720 D35 0.46003 0.00001 -0.03449 0.01001 -0.02454 0.43549 D36 -1.61670 -0.00001 -0.03305 0.00947 -0.02352 -1.64022 D37 2.80135 -0.00002 0.00280 -0.00009 0.00254 2.80389 D38 -1.32174 -0.00008 0.00265 -0.00015 0.00233 -1.31940 D39 0.73663 -0.00004 0.00347 -0.00004 0.00326 0.73989 D40 -1.43476 0.00003 0.00615 -0.00017 0.00616 -1.42860 D41 0.72534 -0.00003 0.00600 -0.00022 0.00596 0.73130 D42 2.78371 0.00001 0.00682 -0.00012 0.00688 2.79059 D43 0.64379 0.00004 0.00482 0.00036 0.00517 0.64896 D44 2.80389 -0.00002 0.00467 0.00030 0.00497 2.80886 D45 -1.42093 0.00002 0.00549 0.00041 0.00589 -1.41504 D46 -2.87298 0.00003 0.00131 -0.00093 0.00054 -2.87244 D47 -0.82320 0.00004 0.00167 -0.00070 0.00113 -0.82206 D48 1.25333 0.00008 0.00193 -0.00053 0.00155 1.25488 D49 1.33295 0.00001 0.00340 -0.00144 0.00180 1.33475 D50 -2.90045 0.00001 0.00377 -0.00120 0.00239 -2.89806 D51 -0.82393 0.00006 0.00402 -0.00104 0.00282 -0.82111 D52 -0.73501 -0.00003 0.00073 -0.00154 -0.00081 -0.73581 D53 1.31478 -0.00002 0.00110 -0.00131 -0.00021 1.31457 D54 -2.89188 0.00002 0.00135 -0.00115 0.00021 -2.89167 D55 -0.65816 0.00001 0.01920 -0.00379 0.01531 -0.64285 D56 -2.80362 -0.00002 0.01828 -0.00371 0.01451 -2.78912 D57 1.38211 0.00002 0.01946 -0.00361 0.01583 1.39794 D58 1.40061 0.00001 0.02095 -0.00455 0.01640 1.41702 D59 -0.74485 -0.00002 0.02003 -0.00447 0.01561 -0.72925 D60 -2.84230 0.00002 0.02121 -0.00437 0.01693 -2.82537 D61 -2.81106 -0.00001 0.01910 -0.00476 0.01421 -2.79685 D62 1.32666 -0.00003 0.01817 -0.00468 0.01341 1.34007 D63 -0.77079 0.00001 0.01936 -0.00459 0.01473 -0.75606 D64 -0.31585 -0.00003 -0.00830 0.00090 -0.00737 -0.32322 D65 1.78315 -0.00001 -0.01016 0.00135 -0.00880 1.77436 D66 -2.43388 -0.00002 -0.01008 0.00113 -0.00894 -2.44282 D67 -2.46786 -0.00003 -0.00851 0.00064 -0.00785 -2.47572 D68 -0.36886 -0.00001 -0.01037 0.00109 -0.00928 -0.37814 D69 1.69729 -0.00002 -0.01029 0.00087 -0.00942 1.68787 D70 1.73736 -0.00004 -0.00927 0.00072 -0.00854 1.72882 D71 -2.44683 -0.00003 -0.01113 0.00116 -0.00996 -2.45679 D72 -0.38068 -0.00004 -0.01105 0.00095 -0.01010 -0.39078 D73 -0.14222 -0.00003 0.00826 -0.00185 0.00641 -0.13581 D74 1.92560 0.00003 0.00932 -0.00205 0.00726 1.93286 D75 -2.28166 0.00003 0.00909 -0.00184 0.00724 -2.27443 D76 -2.24934 -0.00001 0.01061 -0.00231 0.00830 -2.24103 D77 -0.18152 0.00005 0.01167 -0.00251 0.00916 -0.17236 D78 1.89440 0.00004 0.01144 -0.00230 0.00913 1.90354 D79 1.96741 -0.00003 0.01011 -0.00234 0.00778 1.97519 D80 -2.24795 0.00003 0.01116 -0.00254 0.00863 -2.23932 D81 -0.17203 0.00002 0.01093 -0.00233 0.00861 -0.16343 D82 0.55096 0.00004 -0.00563 0.00221 -0.00345 0.54751 D83 -1.49016 0.00005 -0.00562 0.00207 -0.00357 -1.49372 D84 2.70619 -0.00001 -0.00579 0.00172 -0.00409 2.70210 D85 -1.51852 0.00002 -0.00622 0.00234 -0.00390 -1.52242 D86 2.72355 0.00003 -0.00621 0.00219 -0.00402 2.71953 D87 0.63671 -0.00003 -0.00638 0.00184 -0.00455 0.63216 D88 2.69351 0.00002 -0.00593 0.00239 -0.00355 2.68996 D89 0.65240 0.00002 -0.00592 0.00225 -0.00366 0.64873 D90 -1.43445 -0.00004 -0.00609 0.00190 -0.00419 -1.43864 Item Value Threshold Converged? Maximum Force 0.000388 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.054397 0.001800 NO RMS Displacement 0.012900 0.001200 NO Predicted change in Energy=-1.576078D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033515 0.056792 -0.019522 2 6 0 -0.015990 -0.043442 1.518187 3 6 0 1.484738 -0.035206 1.949476 4 6 0 2.266911 0.290470 0.632941 5 6 0 1.224709 0.879832 -0.331933 6 1 0 1.533261 0.828793 -1.382422 7 1 0 1.043918 1.937800 -0.095910 8 1 0 2.673845 -0.634890 0.202369 9 1 0 3.116571 0.961979 0.802170 10 6 0 1.799535 0.993111 3.064089 11 6 0 3.138896 0.536297 3.697549 12 6 0 3.311486 -0.956464 3.283733 13 6 0 1.980100 -1.341061 2.608508 14 1 0 1.253339 -1.657024 3.370148 15 1 0 2.081568 -2.169242 1.896355 16 1 0 4.138352 -1.058272 2.570754 17 1 0 3.548795 -1.604917 4.133941 18 1 0 3.978314 1.138296 3.332548 19 1 0 3.121541 0.657920 4.785995 20 1 0 1.834346 2.021595 2.683964 21 1 0 0.998930 0.961176 3.815336 22 1 0 -0.526464 0.829587 1.945922 23 1 0 -0.544800 -0.929401 1.888383 24 1 0 0.060089 -0.941486 -0.468468 25 1 0 -0.955507 0.502789 -0.409381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541072 0.000000 3 C 2.488074 1.561493 0.000000 4 C 2.402555 2.471193 1.565607 0.000000 5 C 1.535618 2.411371 2.471788 1.537697 0.000000 6 H 2.215462 3.402132 3.442440 2.211271 1.096055 7 H 2.169075 2.766592 2.875879 2.177299 1.098948 8 H 2.803116 3.052277 2.196811 1.098762 2.163297 9 H 3.378992 3.366970 2.230150 1.096123 2.207279 10 C 3.707482 2.600074 1.548837 2.573447 3.446190 11 C 4.910268 3.878017 2.473583 3.195718 4.474243 12 C 4.809076 3.875933 2.442533 3.110094 4.560665 13 C 3.593770 2.618585 1.544333 2.578182 3.761539 14 H 4.010364 2.764887 2.168443 3.508898 4.487968 15 H 3.619307 3.010279 2.216559 2.771417 3.872509 16 H 5.035610 4.404126 2.911068 3.012726 4.546554 17 H 5.731097 4.689143 3.390606 4.182430 5.614213 18 H 5.338614 4.543443 3.083491 3.306901 4.591031 19 H 5.780029 4.584166 3.347445 4.255970 5.462637 20 H 3.828602 3.007849 2.211816 2.718566 3.281907 21 H 4.073081 2.704850 2.170304 3.490740 4.154207 22 H 2.168682 1.098053 2.189249 3.133290 2.873631 23 H 2.207734 1.096179 2.218635 3.312089 3.366643 24 H 1.098578 2.181529 2.949139 2.756969 2.166144 25 H 1.095888 2.212822 3.436341 3.393448 2.213933 6 7 8 9 10 6 H 0.000000 7 H 1.767615 0.000000 8 H 2.440259 3.060125 0.000000 9 H 2.701305 2.460623 1.762316 0.000000 10 C 4.457507 3.383636 3.406500 2.617600 0.000000 11 C 5.335703 4.554501 3.715405 2.926589 1.550431 12 C 5.303040 4.994058 3.163036 3.142701 2.476909 13 C 4.564588 4.352154 2.601820 3.139812 2.385061 14 H 5.370714 4.998017 3.619036 4.114040 2.723089 15 H 4.476520 4.681199 2.361062 3.474624 3.382841 16 H 5.096578 5.065873 2.816608 2.872863 3.149859 17 H 6.357325 6.059447 4.142915 4.228057 3.309719 18 H 5.320246 4.583036 3.826728 2.678899 2.200051 19 H 6.371907 5.457803 4.783453 3.995415 2.196591 20 H 4.248403 2.891280 3.730949 2.511580 1.097036 21 H 5.226827 4.031584 4.290256 3.682876 1.098345 22 H 3.914121 2.804160 3.927677 3.820654 2.585983 23 H 4.255320 3.831746 3.645415 4.261785 3.251806 24 H 2.477789 3.065453 2.715832 3.818348 4.387174 25 H 2.692035 2.480971 3.852368 4.273234 4.460456 11 12 13 14 15 11 C 0.000000 12 C 1.558643 0.000000 13 C 2.460344 1.541568 0.000000 14 H 2.910872 2.175826 1.099140 0.000000 15 H 3.417921 2.215479 1.096969 1.766464 0.000000 16 H 2.193452 1.096545 2.177027 3.053004 2.432987 17 H 2.223343 1.095290 2.203944 2.419755 2.734595 18 H 1.095560 2.198878 3.265625 3.903936 4.074322 19 H 1.095357 2.213393 3.168638 3.294506 4.174256 20 H 2.221556 3.377943 3.366660 3.786906 4.271365 21 H 2.184914 3.050879 2.778386 2.667937 3.828069 22 H 4.072969 4.439546 3.381360 3.373329 3.974576 23 H 4.357863 4.101058 2.657661 2.440977 2.904320 24 H 5.386891 4.964959 3.648820 4.082991 3.344570 25 H 5.799322 5.828871 4.596219 4.881458 4.656177 16 17 18 19 20 16 H 0.000000 17 H 1.757826 0.000000 18 H 2.330419 2.889971 0.000000 19 H 2.981026 2.393356 1.754232 0.000000 20 H 3.847966 4.265367 2.407795 2.816916 0.000000 21 H 3.934860 3.631550 3.023439 2.353640 1.761366 22 H 5.070989 5.227042 4.723458 4.626383 2.745726 23 H 4.734358 4.717666 5.178759 4.935362 3.873198 24 H 5.087508 5.813207 5.841721 6.288082 4.676074 25 H 6.104548 6.735943 6.224828 6.605931 4.433829 21 22 23 24 25 21 H 0.000000 22 H 2.416371 0.000000 23 H 3.109748 1.760024 0.000000 24 H 4.780431 3.051233 2.433265 0.000000 25 H 4.677411 2.416263 2.738533 1.766594 0.000000 Stoichiometry C9H16 Framework group C1[X(C9H16)] Deg. of freedom 69 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 2.479884 0.456668 -0.026728 2 6 0 1.226107 1.037850 0.655308 3 6 0 0.006112 0.229001 0.111583 4 6 0 0.647783 -0.939934 -0.708767 5 6 0 2.110673 -1.018347 -0.241524 6 1 0 2.763224 -1.535062 -0.954629 7 1 0 2.176289 -1.559824 0.712512 8 1 0 0.624308 -0.699935 -1.780741 9 1 0 0.110751 -1.887309 -0.584011 10 6 0 -0.924294 -0.306903 1.227847 11 6 0 -2.277091 -0.621376 0.538731 12 6 0 -2.256900 0.167385 -0.805448 13 6 0 -0.993672 1.048036 -0.733744 14 1 0 -1.222675 1.986587 -0.209541 15 1 0 -0.599977 1.318039 -1.721390 16 1 0 -2.183997 -0.527311 -1.650725 17 1 0 -3.166417 0.757291 -0.961813 18 1 0 -2.390780 -1.695446 0.355155 19 1 0 -3.120106 -0.325145 1.172277 20 1 0 -0.496089 -1.173679 1.746334 21 1 0 -1.061932 0.477231 1.984518 22 1 0 1.304952 0.898819 1.741666 23 1 0 1.114343 2.114696 0.483495 24 1 0 2.643812 0.939435 -0.999835 25 1 0 3.392679 0.597330 0.563181 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2029992 1.1572289 1.1253797 Standard basis: 6-31G(d) (6D, 7F) There are 167 symmetry adapted cartesian basis functions of A symmetry. There are 167 symmetry adapted basis functions of A symmetry. 167 basis functions, 316 primitive gaussians, 167 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 486.0948758994 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 167 RedAO= T EigKep= 2.65D-03 NBF= 167 NBsUse= 167 1.00D-06 EigRej= -1.00D+00 NBFU= 167 Initial guess from the checkpoint file: "/tmp/webmo-5066/201050/Gau-10360.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 0.008764 0.000856 0.000133 Ang= 1.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -352.598792040 A.U. after 9 cycles NFock= 9 Conv=0.94D-08 -V/T= 2.0101 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 0.000099883 -0.000146792 -0.000080491 2 6 -0.000128762 0.000145320 0.000042184 3 6 0.000169059 0.000060603 -0.000333452 4 6 -0.000071661 -0.000159416 0.000122445 5 6 -0.000163138 0.000188784 0.000051243 6 1 0.000029230 -0.000011089 0.000068608 7 1 -0.000012124 0.000004671 -0.000023905 8 1 0.000028141 -0.000014164 0.000016537 9 1 -0.000009693 0.000025438 0.000011181 10 6 -0.000046463 0.000018617 0.000092220 11 6 0.000005347 -0.000068680 -0.000048883 12 6 -0.000018697 0.000074317 -0.000070160 13 6 -0.000000258 -0.000143966 0.000187279 14 1 0.000046494 0.000035872 -0.000029405 15 1 0.000056862 0.000068861 -0.000010159 16 1 0.000023031 0.000002708 0.000039578 17 1 -0.000023797 0.000005051 0.000013744 18 1 -0.000027288 -0.000013979 -0.000050350 19 1 0.000012340 0.000022213 -0.000003168 20 1 0.000028841 -0.000012500 -0.000036841 21 1 -0.000005878 -0.000017291 -0.000042971 22 1 0.000010868 -0.000048403 0.000027115 23 1 0.000015539 0.000007366 -0.000009956 24 1 -0.000022058 0.000009107 -0.000006377 25 1 0.000004183 -0.000032647 0.000073985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000333452 RMS 0.000078259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000219435 RMS 0.000030790 Search for a local minimum. Step number 10 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -4.73D-06 DEPred=-1.58D-06 R= 3.00D+00 TightC=F SS= 1.41D+00 RLast= 1.19D-01 DXNew= 8.4090D-02 3.5692D-01 Trust test= 3.00D+00 RLast= 1.19D-01 DXMaxT set to 8.41D-02 ITU= 1 -1 -1 -1 -1 -1 1 1 1 0 Eigenvalues --- 0.00005 0.00262 0.00491 0.00564 0.01966 Eigenvalues --- 0.02003 0.02052 0.02225 0.03922 0.04047 Eigenvalues --- 0.04266 0.04359 0.04692 0.04890 0.05025 Eigenvalues --- 0.05104 0.05191 0.05332 0.05457 0.05558 Eigenvalues --- 0.05597 0.05709 0.05845 0.06695 0.06813 Eigenvalues --- 0.07007 0.07050 0.07122 0.07214 0.07311 Eigenvalues --- 0.07427 0.07721 0.08668 0.08883 0.09048 Eigenvalues --- 0.09930 0.10315 0.11125 0.11557 0.12008 Eigenvalues --- 0.19268 0.20008 0.21184 0.23592 0.26362 Eigenvalues --- 0.26376 0.26927 0.27555 0.28228 0.28718 Eigenvalues --- 0.29322 0.31006 0.31197 0.31824 0.31929 Eigenvalues --- 0.31939 0.31942 0.31954 0.31962 0.31966 Eigenvalues --- 0.31972 0.32005 0.32019 0.32046 0.32077 Eigenvalues --- 0.32272 0.32502 0.34616 0.36079 Eigenvalue 1 is 4.70D-05 Eigenvector: D23 D24 D26 D27 D22 1 0.22680 0.22402 0.22204 0.21926 0.20686 D20 D21 D25 D32 D35 1 0.20573 0.20296 0.20210 -0.19982 -0.19803 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-4.58785700D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.27045 2.34749 -5.64658 3.43068 -0.40204 Iteration 1 RMS(Cart)= 0.00316756 RMS(Int)= 0.00017813 Iteration 2 RMS(Cart)= 0.00000673 RMS(Int)= 0.00017804 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017804 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91220 -0.00004 0.00008 0.00042 0.00038 2.91259 R2 2.90190 -0.00002 0.00051 -0.00001 0.00020 2.90209 R3 2.07601 -0.00001 0.00007 -0.00001 0.00006 2.07607 R4 2.07093 -0.00004 -0.00012 -0.00007 -0.00019 2.07074 R5 2.95079 0.00004 -0.00046 0.00013 -0.00007 2.95072 R6 2.07502 -0.00003 -0.00001 -0.00007 -0.00008 2.07494 R7 2.07148 -0.00002 -0.00008 0.00002 -0.00006 2.07141 R8 2.95857 -0.00022 -0.00120 -0.00033 -0.00126 2.95731 R9 2.92688 -0.00005 -0.00008 0.00003 -0.00010 2.92678 R10 2.91837 0.00009 0.00055 0.00021 0.00070 2.91907 R11 2.90583 0.00006 0.00072 -0.00023 0.00038 2.90620 R12 2.07636 0.00002 -0.00037 0.00010 -0.00028 2.07608 R13 2.07137 0.00001 -0.00005 0.00001 -0.00005 2.07132 R14 2.07124 -0.00005 -0.00021 -0.00002 -0.00023 2.07101 R15 2.07671 0.00000 -0.00013 0.00006 -0.00008 2.07664 R16 2.92989 -0.00003 -0.00055 -0.00002 -0.00055 2.92934 R17 2.07310 0.00000 -0.00006 -0.00009 -0.00015 2.07295 R18 2.07557 -0.00002 -0.00013 -0.00005 -0.00017 2.07540 R19 2.94541 -0.00007 -0.00038 -0.00003 -0.00035 2.94506 R20 2.07031 -0.00002 -0.00002 0.00001 -0.00002 2.07029 R21 2.06993 0.00000 -0.00007 0.00000 -0.00007 2.06985 R22 2.91314 -0.00006 0.00031 -0.00009 0.00023 2.91337 R23 2.07217 -0.00002 -0.00018 -0.00001 -0.00019 2.07198 R24 2.06980 0.00001 -0.00002 0.00002 0.00000 2.06979 R25 2.07707 -0.00006 -0.00017 -0.00001 -0.00019 2.07689 R26 2.07297 -0.00004 -0.00019 -0.00001 -0.00020 2.07277 A1 1.80138 -0.00004 0.00016 0.00034 0.00086 1.80224 A2 1.92591 0.00003 -0.00057 0.00027 -0.00036 1.92555 A3 1.97252 -0.00003 -0.00020 -0.00041 -0.00076 1.97176 A4 1.91143 0.00004 0.00081 0.00034 0.00110 1.91252 A5 1.98105 0.00002 0.00032 -0.00041 -0.00023 1.98082 A6 1.87142 -0.00001 -0.00049 -0.00009 -0.00052 1.87091 A7 1.86104 -0.00002 -0.00054 -0.00007 0.00045 1.86150 A8 1.90889 0.00002 0.00048 0.00094 0.00112 1.91002 A9 1.96499 0.00001 0.00010 -0.00072 -0.00095 1.96404 A10 1.91242 0.00002 0.00013 0.00037 0.00026 1.91267 A11 1.95479 -0.00001 -0.00021 -0.00036 -0.00096 1.95383 A12 1.86165 -0.00001 0.00006 -0.00010 0.00014 1.86179 A13 1.82243 0.00004 -0.00012 0.00000 0.00052 1.82295 A14 1.97971 -0.00002 0.00008 -0.00011 -0.00021 1.97949 A15 2.00610 0.00000 -0.00078 0.00011 -0.00088 2.00522 A16 1.94497 -0.00003 0.00157 0.00025 0.00161 1.94659 A17 1.95465 0.00002 -0.00013 -0.00003 -0.00039 1.95426 A18 1.76105 0.00000 -0.00056 -0.00021 -0.00060 1.76045 A19 1.84291 -0.00002 0.00046 -0.00039 0.00113 1.84404 A20 1.91704 0.00002 0.00003 -0.00011 -0.00028 1.91676 A21 1.96587 -0.00002 0.00024 0.00033 0.00017 1.96604 A22 1.90489 0.00004 -0.00016 0.00044 0.00000 1.90489 A23 1.96866 -0.00001 -0.00054 -0.00010 -0.00098 1.96767 A24 1.86435 0.00000 -0.00006 -0.00016 -0.00004 1.86431 A25 1.79492 -0.00001 0.00126 -0.00053 0.00106 1.79599 A26 1.98306 0.00001 0.00005 -0.00026 -0.00038 1.98268 A27 1.91505 0.00002 -0.00021 0.00064 0.00040 1.91545 A28 1.97441 -0.00004 -0.00058 -0.00025 -0.00099 1.97343 A29 1.92380 0.00003 -0.00011 0.00047 0.00032 1.92412 A30 1.87233 -0.00001 -0.00038 -0.00001 -0.00033 1.87200 A31 1.84833 -0.00002 -0.00035 0.00004 -0.00035 1.84798 A32 1.96009 -0.00002 0.00086 0.00000 0.00089 1.96098 A33 1.90156 0.00000 -0.00052 -0.00010 -0.00063 1.90093 A34 1.97184 0.00001 -0.00035 -0.00013 -0.00047 1.97137 A35 1.91949 0.00002 0.00001 -0.00006 -0.00003 1.91945 A36 1.86230 0.00001 0.00031 0.00025 0.00055 1.86285 A37 1.84353 0.00004 -0.00021 -0.00005 -0.00019 1.84334 A38 1.94322 -0.00001 -0.00083 -0.00003 -0.00088 1.94234 A39 1.93863 -0.00002 0.00055 -0.00002 0.00051 1.93914 A40 1.93154 -0.00002 -0.00020 -0.00005 -0.00028 1.93126 A41 1.95187 -0.00001 0.00052 0.00015 0.00067 1.95255 A42 1.85687 0.00002 0.00014 0.00000 0.00015 1.85702 A43 1.83340 0.00000 0.00054 -0.00004 0.00057 1.83397 A44 1.92308 -0.00001 0.00004 -0.00008 -0.00008 1.92300 A45 1.96591 0.00001 -0.00026 0.00016 -0.00010 1.96581 A46 1.92122 0.00002 0.00061 -0.00028 0.00032 1.92153 A47 1.95997 -0.00001 -0.00075 0.00006 -0.00072 1.95925 A48 1.86123 0.00000 -0.00016 0.00017 0.00002 1.86126 A49 1.82656 -0.00002 0.00029 -0.00013 0.00010 1.82666 A50 1.90360 -0.00001 -0.00045 0.00040 -0.00006 1.90354 A51 1.97253 0.00001 -0.00008 -0.00033 -0.00037 1.97216 A52 1.91693 0.00001 0.00026 0.00020 0.00049 1.91741 A53 1.97450 -0.00001 -0.00039 -0.00015 -0.00053 1.97397 A54 1.86920 0.00002 0.00035 0.00005 0.00039 1.86959 D1 -0.54118 -0.00005 0.00042 0.00258 0.00290 -0.53828 D2 1.52530 -0.00003 0.00055 0.00348 0.00406 1.52935 D3 -2.69158 -0.00003 0.00100 0.00353 0.00438 -2.68720 D4 1.49980 -0.00002 0.00119 0.00328 0.00447 1.50427 D5 -2.71691 0.00000 0.00132 0.00418 0.00562 -2.71128 D6 -0.65060 0.00001 0.00177 0.00423 0.00595 -0.64465 D7 -2.68820 -0.00003 0.00002 0.00308 0.00304 -2.68516 D8 -0.62172 -0.00001 0.00016 0.00398 0.00420 -0.61752 D9 1.44459 0.00000 0.00061 0.00403 0.00452 1.44911 D10 0.72646 0.00006 -0.00501 0.00022 -0.00465 0.72181 D11 2.86693 0.00001 -0.00486 -0.00059 -0.00536 2.86157 D12 -1.32055 0.00002 -0.00545 -0.00032 -0.00575 -1.32629 D13 -1.32473 0.00002 -0.00479 -0.00042 -0.00518 -1.32990 D14 0.81574 -0.00003 -0.00464 -0.00123 -0.00589 0.80985 D15 2.91145 -0.00001 -0.00523 -0.00096 -0.00627 2.90518 D16 2.86780 0.00000 -0.00495 -0.00028 -0.00514 2.86266 D17 -1.27492 -0.00005 -0.00480 -0.00109 -0.00585 -1.28077 D18 0.82079 -0.00003 -0.00539 -0.00082 -0.00623 0.81455 D19 0.14557 0.00002 0.00414 -0.00432 -0.00018 0.14539 D20 2.26639 0.00000 0.00607 -0.00408 0.00202 2.26841 D21 -2.00281 -0.00003 0.00484 -0.00435 0.00047 -2.00234 D22 -1.91860 0.00000 0.00379 -0.00559 -0.00191 -1.92051 D23 0.20222 -0.00002 0.00571 -0.00535 0.00029 0.20252 D24 2.21620 -0.00005 0.00449 -0.00562 -0.00126 2.21495 D25 2.30231 0.00001 0.00376 -0.00549 -0.00166 2.30066 D26 -1.86005 -0.00002 0.00568 -0.00525 0.00055 -1.85950 D27 0.15393 -0.00004 0.00446 -0.00552 -0.00100 0.15293 D28 0.30575 0.00002 -0.00703 0.00444 -0.00257 0.30318 D29 -1.74596 -0.00003 -0.00714 0.00420 -0.00304 -1.74901 D30 2.46151 -0.00002 -0.00725 0.00426 -0.00291 2.45860 D31 -1.83787 0.00003 -0.00799 0.00444 -0.00354 -1.84141 D32 2.39360 -0.00001 -0.00810 0.00419 -0.00402 2.38959 D33 0.31790 0.00000 -0.00821 0.00426 -0.00388 0.31401 D34 2.48720 0.00005 -0.00813 0.00456 -0.00353 2.48367 D35 0.43549 0.00000 -0.00824 0.00432 -0.00401 0.43148 D36 -1.64022 0.00001 -0.00835 0.00438 -0.00388 -1.64410 D37 2.80389 -0.00002 0.00179 0.00012 0.00167 2.80556 D38 -1.31940 -0.00003 0.00166 -0.00002 0.00139 -1.31801 D39 0.73989 -0.00003 0.00223 0.00022 0.00221 0.74210 D40 -1.42860 -0.00001 0.00284 0.00021 0.00330 -1.42529 D41 0.73130 -0.00002 0.00271 0.00008 0.00303 0.73433 D42 2.79059 -0.00002 0.00328 0.00032 0.00385 2.79444 D43 0.64896 0.00000 0.00306 0.00017 0.00323 0.65219 D44 2.80886 -0.00001 0.00292 0.00003 0.00295 2.81181 D45 -1.41504 -0.00001 0.00350 0.00027 0.00377 -1.41126 D46 -2.87244 0.00002 0.00154 -0.00024 0.00153 -2.87092 D47 -0.82206 0.00002 0.00178 0.00012 0.00212 -0.81994 D48 1.25488 0.00005 0.00187 0.00024 0.00234 1.25722 D49 1.33475 -0.00004 0.00231 -0.00030 0.00178 1.33652 D50 -2.89806 -0.00004 0.00255 0.00006 0.00237 -2.89569 D51 -0.82111 -0.00001 0.00264 0.00018 0.00258 -0.81853 D52 -0.73581 0.00000 0.00086 -0.00046 0.00040 -0.73541 D53 1.31457 0.00000 0.00110 -0.00010 0.00100 1.31556 D54 -2.89167 0.00002 0.00119 0.00002 0.00121 -2.89046 D55 -0.64285 -0.00006 0.00740 -0.00290 0.00436 -0.63850 D56 -2.78912 -0.00004 0.00684 -0.00209 0.00467 -2.78445 D57 1.39794 -0.00003 0.00779 -0.00224 0.00552 1.40346 D58 1.41702 -0.00002 0.00765 -0.00302 0.00464 1.42165 D59 -0.72925 -0.00001 0.00709 -0.00221 0.00495 -0.72430 D60 -2.82537 0.00001 0.00804 -0.00236 0.00580 -2.81957 D61 -2.79685 -0.00001 0.00714 -0.00299 0.00397 -2.79288 D62 1.34007 0.00000 0.00658 -0.00218 0.00428 1.34435 D63 -0.75606 0.00002 0.00752 -0.00233 0.00514 -0.75092 D64 -0.32322 -0.00002 -0.00569 0.00015 -0.00551 -0.32873 D65 1.77436 -0.00002 -0.00650 0.00004 -0.00644 1.76792 D66 -2.44282 -0.00002 -0.00651 0.00001 -0.00649 -2.44931 D67 -2.47572 0.00001 -0.00631 0.00020 -0.00609 -2.48181 D68 -0.37814 0.00001 -0.00712 0.00009 -0.00702 -0.38516 D69 1.68787 0.00001 -0.00714 0.00006 -0.00708 1.68079 D70 1.72882 -0.00002 -0.00649 0.00001 -0.00646 1.72236 D71 -2.45679 -0.00002 -0.00730 -0.00009 -0.00739 -2.46418 D72 -0.39078 -0.00002 -0.00731 -0.00013 -0.00745 -0.39822 D73 -0.13581 0.00000 0.00590 -0.00048 0.00542 -0.13039 D74 1.93286 0.00002 0.00696 -0.00088 0.00607 1.93894 D75 -2.27443 0.00002 0.00662 -0.00062 0.00598 -2.26844 D76 -2.24103 0.00001 0.00712 -0.00038 0.00674 -2.23429 D77 -0.17236 0.00002 0.00817 -0.00078 0.00739 -0.16496 D78 1.90354 0.00002 0.00784 -0.00052 0.00730 1.91084 D79 1.97519 0.00000 0.00674 -0.00045 0.00630 1.98149 D80 -2.23932 0.00002 0.00780 -0.00085 0.00695 -2.23237 D81 -0.16343 0.00001 0.00746 -0.00059 0.00687 -0.15656 D82 0.54751 -0.00001 -0.00413 0.00061 -0.00357 0.54394 D83 -1.49372 0.00000 -0.00389 0.00012 -0.00379 -1.49751 D84 2.70210 -0.00003 -0.00426 0.00002 -0.00428 2.69782 D85 -1.52242 -0.00001 -0.00480 0.00087 -0.00396 -1.52638 D86 2.71953 0.00000 -0.00455 0.00038 -0.00417 2.71536 D87 0.63216 -0.00002 -0.00493 0.00028 -0.00467 0.62750 D88 2.68996 -0.00001 -0.00453 0.00081 -0.00374 2.68622 D89 0.64873 0.00000 -0.00428 0.00031 -0.00396 0.64478 D90 -1.43864 -0.00002 -0.00466 0.00021 -0.00445 -1.44308 Item Value Threshold Converged? Maximum Force 0.000219 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.014210 0.001800 NO RMS Displacement 0.003167 0.001200 NO Predicted change in Energy=-2.588381D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034323 0.058037 -0.019396 2 6 0 -0.015708 -0.042769 1.518465 3 6 0 1.485072 -0.033943 1.949419 4 6 0 2.267174 0.292179 0.633746 5 6 0 1.225385 0.878188 -0.333928 6 1 0 1.534859 0.821782 -1.383743 7 1 0 1.045865 1.937548 -0.103430 8 1 0 2.677016 -0.632584 0.205026 9 1 0 3.114824 0.966243 0.802729 10 6 0 1.798706 0.992174 3.066315 11 6 0 3.139686 0.536604 3.696529 12 6 0 3.310666 -0.956791 3.285032 13 6 0 1.980287 -1.340889 2.607269 14 1 0 1.252359 -1.658640 3.366906 15 1 0 2.083786 -2.167367 1.893596 16 1 0 4.139246 -1.060873 2.574530 17 1 0 3.544527 -1.604547 4.136723 18 1 0 3.977554 1.137719 3.326567 19 1 0 3.126494 0.661095 4.784670 20 1 0 1.831058 2.021954 2.689723 21 1 0 0.999108 0.955453 3.818281 22 1 0 -0.527162 0.828770 1.947960 23 1 0 -0.542727 -0.930182 1.887633 24 1 0 0.054949 -0.940645 -0.468397 25 1 0 -0.955737 0.506515 -0.407491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541274 0.000000 3 C 2.488625 1.561455 0.000000 4 C 2.403811 2.471128 1.564940 0.000000 5 C 1.535722 2.412433 2.472467 1.537897 0.000000 6 H 2.215193 3.402134 3.441614 2.210662 1.095932 7 H 2.169431 2.771126 2.879908 2.177674 1.098909 8 H 2.806900 3.053485 2.195907 1.098616 2.163363 9 H 3.379032 3.366099 2.229656 1.096097 2.206745 10 C 3.708668 2.599817 1.548786 2.574267 3.450122 11 C 4.910342 3.877647 2.472987 3.194004 4.475021 12 C 4.810206 3.875689 2.443011 3.110968 4.562063 13 C 3.593747 2.618131 1.544704 2.577597 3.760960 14 H 4.008687 2.763290 2.168655 3.507949 4.486914 15 H 3.619165 3.010402 2.216546 2.769516 3.869642 16 H 5.039752 4.406297 2.913759 3.016960 4.550789 17 H 5.731115 4.687185 3.390052 4.183306 5.615080 18 H 5.334448 4.539705 3.079252 3.300246 4.587049 19 H 5.782171 4.586606 3.349029 4.254962 5.464558 20 H 3.830920 3.007569 2.212345 2.722015 3.288998 21 H 4.074445 2.704709 2.169726 3.491302 4.159088 22 H 2.169656 1.098012 2.189374 3.134231 2.877651 23 H 2.207218 1.096145 2.217889 3.310883 3.366267 24 H 1.098607 2.181466 2.951812 2.761976 2.167061 25 H 1.095788 2.212390 3.435792 3.393710 2.213784 6 7 8 9 10 6 H 0.000000 7 H 1.767272 0.000000 8 H 2.438010 3.059637 0.000000 9 H 2.701447 2.458688 1.762151 0.000000 10 C 4.461128 3.392313 3.405619 2.618523 0.000000 11 C 5.335350 4.559213 3.711018 2.925626 1.550142 12 C 5.302289 4.998820 3.161180 3.146148 2.476353 13 C 4.561110 4.355362 2.599595 3.141082 2.384717 14 H 5.366652 5.001844 3.616617 4.115069 2.723172 15 H 4.469595 4.681423 2.357700 3.474557 3.382195 16 H 5.098544 5.072574 2.817108 2.880611 3.151980 17 H 6.356208 6.063716 4.141923 4.231918 3.307057 18 H 5.315410 4.582510 3.816986 2.672726 2.199157 19 H 6.372475 5.463687 4.780039 3.993633 2.196674 20 H 4.256909 2.902647 3.733087 2.514624 1.096957 21 H 5.231247 4.043082 4.288688 3.683738 1.098253 22 H 3.918191 2.812829 3.929393 3.820277 2.585939 23 H 4.252956 3.835600 3.645062 4.260414 3.250701 24 H 2.476719 3.065797 2.724635 3.822933 4.389836 25 H 2.693608 2.479258 3.856114 4.271469 4.459837 11 12 13 14 15 11 C 0.000000 12 C 1.558459 0.000000 13 C 2.460828 1.541688 0.000000 14 H 2.913718 2.176217 1.099042 0.000000 15 H 3.417155 2.215135 1.096862 1.766554 0.000000 16 H 2.193156 1.096444 2.177288 3.052753 2.431649 17 H 2.223105 1.095288 2.203541 2.418590 2.735352 18 H 1.095551 2.198508 3.263427 3.904860 4.069810 19 H 1.095319 2.213683 3.172193 3.302061 4.176811 20 H 2.220908 3.378840 3.367163 3.786851 4.271780 21 H 2.184567 3.047021 2.775329 2.664838 3.825303 22 H 4.072914 4.439022 3.380741 3.371544 3.974524 23 H 4.357033 4.099034 2.655590 2.437466 2.903315 24 H 5.389292 4.968720 3.650595 4.081526 3.346646 25 H 5.797962 5.829081 4.595858 4.879514 4.656538 16 17 18 19 20 16 H 0.000000 17 H 1.757759 0.000000 18 H 2.329272 2.892039 0.000000 19 H 2.979188 2.393266 1.754291 0.000000 20 H 3.852899 4.263954 2.407257 2.814053 0.000000 21 H 3.933568 3.624109 3.024259 2.355064 1.761592 22 H 5.073333 5.224018 4.721066 4.628633 2.745014 23 H 4.733897 4.713685 5.174909 4.938439 3.872120 24 H 5.094638 5.815931 5.840220 6.292430 4.680307 25 H 6.108028 6.734897 6.219241 6.606590 4.433454 21 22 23 24 25 21 H 0.000000 22 H 2.417364 0.000000 23 H 3.108099 1.760054 0.000000 24 H 4.781446 3.050977 2.430679 0.000000 25 H 4.677618 2.415714 2.739026 1.766201 0.000000 Stoichiometry C9H16 Framework group C1[X(C9H16)] Deg. of freedom 69 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 2.480379 0.456657 -0.027404 2 6 0 1.225592 1.040780 0.650709 3 6 0 0.006098 0.228556 0.111018 4 6 0 0.647448 -0.944283 -0.702712 5 6 0 2.111809 -1.019111 -0.238844 6 1 0 2.762696 -1.535879 -0.953241 7 1 0 2.181229 -1.559548 0.715466 8 1 0 0.621001 -0.711184 -1.775988 9 1 0 0.112249 -1.891678 -0.570675 10 6 0 -0.925854 -0.298933 1.229927 11 6 0 -2.276689 -0.619961 0.540632 12 6 0 -2.257410 0.164444 -0.805894 13 6 0 -0.992792 1.043744 -0.739747 14 1 0 -1.219958 1.986124 -0.221859 15 1 0 -0.598723 1.305952 -1.729223 16 1 0 -2.187600 -0.533056 -1.648990 17 1 0 -3.166055 0.755673 -0.962316 18 1 0 -2.385467 -1.695035 0.360030 19 1 0 -3.121614 -0.325463 1.172372 20 1 0 -0.498821 -1.161221 1.756632 21 1 0 -1.065536 0.491812 1.979174 22 1 0 1.303255 0.909354 1.738057 23 1 0 1.113288 2.116271 0.471150 24 1 0 2.646899 0.937671 -1.000972 25 1 0 3.391672 0.598851 0.564270 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2028888 1.1569441 1.1251173 Standard basis: 6-31G(d) (6D, 7F) There are 167 symmetry adapted cartesian basis functions of A symmetry. There are 167 symmetry adapted basis functions of A symmetry. 167 basis functions, 316 primitive gaussians, 167 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 486.0720920122 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 167 RedAO= T EigKep= 2.66D-03 NBF= 167 NBsUse= 167 1.00D-06 EigRej= -1.00D+00 NBFU= 167 Initial guess from the checkpoint file: "/tmp/webmo-5066/201050/Gau-10360.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002445 0.000079 -0.000027 Ang= 0.28 deg. 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. SCF Done: E(RB3LYP) = -352.598791962 A.U. after 7 cycles NFock= 7 Conv=0.98D-08 -V/T= 2.0101 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 0.000097775 -0.000207062 0.000051238 2 6 -0.000078187 0.000069326 -0.000012999 3 6 -0.000036930 -0.000126177 -0.000084901 4 6 -0.000026018 -0.000013253 -0.000064005 5 6 -0.000181415 0.000175450 0.000125710 6 1 0.000016358 0.000018999 -0.000024126 7 1 -0.000035731 -0.000004868 0.000040185 8 1 0.000075505 -0.000066021 -0.000024747 9 1 0.000039209 0.000011528 0.000028045 10 6 0.000033774 -0.000005728 0.000024146 11 6 -0.000024213 0.000019633 -0.000048663 12 6 -0.000018515 -0.000058182 0.000012582 13 6 0.000057099 0.000052751 0.000096610 14 1 0.000047885 0.000010672 0.000002902 15 1 0.000013421 -0.000001340 -0.000025518 16 1 0.000057002 -0.000027191 0.000005182 17 1 0.000012390 0.000007241 0.000015518 18 1 0.000001562 -0.000014233 -0.000033293 19 1 0.000012947 0.000022887 0.000018372 20 1 -0.000026604 0.000021241 -0.000095730 21 1 -0.000041812 0.000024464 0.000001535 22 1 0.000014156 -0.000009242 -0.000023657 23 1 -0.000061132 0.000037498 0.000022664 24 1 0.000080826 0.000056754 -0.000012049 25 1 -0.000029350 0.000004852 0.000005000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000207062 RMS 0.000058508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110343 RMS 0.000037145 Search for a local minimum. Step number 11 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= 7.84D-08 DEPred=-2.59D-06 R=-3.03D-02 Trust test=-3.03D-02 RLast= 4.33D-02 DXMaxT set to 5.00D-02 ITU= -1 1 -1 -1 -1 -1 -1 1 1 1 0 Eigenvalues --- 0.00003 0.00175 0.00438 0.00564 0.01902 Eigenvalues --- 0.01959 0.02033 0.02248 0.03963 0.04000 Eigenvalues --- 0.04220 0.04412 0.04654 0.04891 0.04976 Eigenvalues --- 0.05050 0.05225 0.05306 0.05375 0.05561 Eigenvalues --- 0.05587 0.05700 0.05802 0.06621 0.06658 Eigenvalues --- 0.06839 0.07029 0.07125 0.07224 0.07347 Eigenvalues --- 0.07577 0.07752 0.08656 0.08911 0.09052 Eigenvalues --- 0.10020 0.10150 0.11132 0.11530 0.12185 Eigenvalues --- 0.19353 0.20038 0.21228 0.22126 0.26315 Eigenvalues --- 0.26406 0.26987 0.27599 0.28234 0.28684 Eigenvalues --- 0.29275 0.30739 0.31274 0.31840 0.31930 Eigenvalues --- 0.31939 0.31948 0.31956 0.31963 0.31967 Eigenvalues --- 0.31976 0.32010 0.32036 0.32075 0.32091 Eigenvalues --- 0.32292 0.32467 0.34024 0.37444 Eigenvalue 1 is 3.38D-05 Eigenvector: D23 D24 D26 D27 D22 1 0.22836 0.22317 0.22306 0.21787 0.20709 D20 D25 D21 D32 D35 1 0.20692 0.20179 0.20173 -0.19807 -0.19652 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-8.88567678D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99372 -0.47409 2.71248 -4.70301 2.47090 Iteration 1 RMS(Cart)= 0.00620836 RMS(Int)= 0.00017338 Iteration 2 RMS(Cart)= 0.00002436 RMS(Int)= 0.00017242 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017242 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91259 -0.00007 0.00040 0.00027 0.00055 2.91313 R2 2.90209 -0.00006 0.00032 0.00002 0.00005 2.90214 R3 2.07607 -0.00005 -0.00001 -0.00004 -0.00005 2.07602 R4 2.07074 0.00003 -0.00001 0.00005 0.00004 2.07078 R5 2.95072 0.00005 0.00037 -0.00001 0.00061 2.95133 R6 2.07494 -0.00002 -0.00011 -0.00002 -0.00013 2.07481 R7 2.07141 0.00000 -0.00004 0.00007 0.00003 2.07144 R8 2.95731 -0.00001 -0.00115 0.00004 -0.00084 2.95646 R9 2.92678 -0.00007 0.00018 -0.00005 0.00009 2.92687 R10 2.91907 0.00006 -0.00005 0.00010 0.00000 2.91907 R11 2.90620 0.00003 -0.00003 -0.00016 -0.00029 2.90591 R12 2.07608 0.00010 -0.00006 0.00009 0.00003 2.07611 R13 2.07132 0.00004 -0.00001 0.00008 0.00007 2.07139 R14 2.07101 0.00003 -0.00005 0.00010 0.00005 2.07106 R15 2.07664 0.00001 -0.00005 0.00001 -0.00004 2.07660 R16 2.92934 0.00002 -0.00007 -0.00006 -0.00011 2.92923 R17 2.07295 0.00005 0.00010 -0.00004 0.00006 2.07300 R18 2.07540 0.00003 -0.00007 0.00006 0.00000 2.07539 R19 2.94506 0.00004 -0.00014 0.00002 -0.00006 2.94500 R20 2.07029 0.00000 -0.00005 0.00007 0.00002 2.07031 R21 2.06985 0.00002 0.00000 0.00003 0.00003 2.06989 R22 2.91337 -0.00001 -0.00003 0.00006 0.00004 2.91340 R23 2.07198 0.00004 -0.00006 0.00004 -0.00001 2.07197 R24 2.06979 0.00002 0.00001 0.00002 0.00003 2.06983 R25 2.07689 -0.00003 -0.00008 0.00007 -0.00002 2.07687 R26 2.07277 0.00002 -0.00002 0.00003 0.00001 2.07278 A1 1.80224 -0.00001 0.00023 0.00027 0.00085 1.80309 A2 1.92555 0.00008 -0.00002 0.00001 -0.00006 1.92549 A3 1.97176 -0.00005 -0.00009 -0.00005 -0.00029 1.97147 A4 1.91252 -0.00001 -0.00002 -0.00008 -0.00015 1.91237 A5 1.98082 -0.00003 0.00026 -0.00019 -0.00008 1.98074 A6 1.87091 0.00002 -0.00035 0.00004 -0.00025 1.87066 A7 1.86150 -0.00004 -0.00042 -0.00008 0.00053 1.86202 A8 1.91002 -0.00004 0.00074 0.00023 0.00069 1.91070 A9 1.96404 0.00005 -0.00031 -0.00023 -0.00085 1.96319 A10 1.91267 0.00005 0.00021 0.00021 0.00019 1.91286 A11 1.95383 0.00001 0.00009 -0.00002 -0.00031 1.95352 A12 1.86179 -0.00002 -0.00028 -0.00009 -0.00020 1.86159 A13 1.82295 0.00003 -0.00071 0.00002 -0.00008 1.82287 A14 1.97949 0.00000 -0.00013 0.00005 -0.00025 1.97924 A15 2.00522 0.00000 0.00038 0.00003 0.00021 2.00543 A16 1.94659 -0.00009 -0.00072 0.00020 -0.00071 1.94587 A17 1.95426 0.00005 0.00104 0.00006 0.00088 1.95514 A18 1.76045 0.00001 0.00013 -0.00036 -0.00006 1.76039 A19 1.84404 -0.00008 -0.00153 -0.00020 -0.00070 1.84334 A20 1.91676 0.00006 0.00029 0.00001 0.00009 1.91685 A21 1.96604 -0.00002 0.00019 0.00036 0.00016 1.96619 A22 1.90489 0.00006 0.00012 0.00001 -0.00014 1.90475 A23 1.96767 0.00002 0.00056 0.00005 0.00027 1.96795 A24 1.86431 -0.00003 0.00036 -0.00023 0.00030 1.86462 A25 1.79599 0.00002 -0.00032 -0.00031 -0.00029 1.79570 A26 1.98268 0.00000 0.00014 -0.00005 -0.00008 1.98260 A27 1.91545 -0.00001 0.00014 0.00022 0.00033 1.91577 A28 1.97343 -0.00005 0.00014 0.00006 0.00006 1.97348 A29 1.92412 0.00003 -0.00005 0.00005 -0.00005 1.92407 A30 1.87200 0.00001 -0.00005 0.00004 0.00005 1.87205 A31 1.84798 -0.00001 0.00002 -0.00008 -0.00009 1.84789 A32 1.96098 -0.00007 0.00014 -0.00001 0.00016 1.96114 A33 1.90093 0.00002 0.00001 -0.00002 -0.00001 1.90092 A34 1.97137 0.00006 -0.00017 -0.00001 -0.00018 1.97120 A35 1.91945 0.00000 0.00014 -0.00005 0.00010 1.91955 A36 1.86285 0.00000 -0.00013 0.00016 0.00003 1.86288 A37 1.84334 0.00003 0.00006 -0.00011 0.00002 1.84336 A38 1.94234 0.00001 0.00000 -0.00005 -0.00006 1.94227 A39 1.93914 -0.00003 -0.00005 0.00007 0.00000 1.93914 A40 1.93126 -0.00003 0.00011 -0.00013 -0.00005 1.93121 A41 1.95255 0.00000 -0.00019 0.00022 0.00003 1.95257 A42 1.85702 0.00001 0.00005 0.00000 0.00006 1.85708 A43 1.83397 -0.00005 0.00015 -0.00007 0.00015 1.83412 A44 1.92300 0.00000 0.00011 -0.00003 0.00004 1.92305 A45 1.96581 0.00003 -0.00027 0.00011 -0.00016 1.96565 A46 1.92153 0.00001 0.00026 -0.00008 0.00016 1.92169 A47 1.95925 0.00003 -0.00008 -0.00002 -0.00013 1.95912 A48 1.86126 -0.00002 -0.00016 0.00009 -0.00006 1.86120 A49 1.82666 0.00003 0.00047 -0.00008 0.00033 1.82699 A50 1.90354 -0.00003 -0.00041 0.00030 -0.00011 1.90343 A51 1.97216 0.00001 -0.00006 -0.00022 -0.00023 1.97192 A52 1.91741 -0.00001 -0.00019 0.00013 -0.00003 1.91738 A53 1.97397 -0.00003 0.00001 -0.00005 -0.00003 1.97395 A54 1.86959 0.00001 0.00014 -0.00006 0.00007 1.86966 D1 -0.53828 -0.00006 0.00619 0.00138 0.00747 -0.53082 D2 1.52935 -0.00005 0.00663 0.00171 0.00836 1.53771 D3 -2.68720 -0.00007 0.00657 0.00160 0.00802 -2.67918 D4 1.50427 -0.00005 0.00628 0.00144 0.00772 1.51198 D5 -2.71128 -0.00004 0.00672 0.00176 0.00861 -2.70268 D6 -0.64465 -0.00006 0.00666 0.00166 0.00827 -0.63638 D7 -2.68516 0.00000 0.00575 0.00147 0.00716 -2.67800 D8 -0.61752 0.00001 0.00620 0.00179 0.00805 -0.60947 D9 1.44911 -0.00001 0.00614 0.00169 0.00772 1.45683 D10 0.72181 0.00011 -0.00184 0.00009 -0.00162 0.72019 D11 2.86157 0.00006 -0.00180 -0.00007 -0.00179 2.85977 D12 -1.32629 0.00007 -0.00168 0.00010 -0.00155 -1.32785 D13 -1.32990 0.00003 -0.00193 -0.00003 -0.00193 -1.33183 D14 0.80985 -0.00002 -0.00189 -0.00019 -0.00210 0.80775 D15 2.90518 -0.00001 -0.00176 -0.00002 -0.00186 2.90332 D16 2.86266 0.00004 -0.00164 0.00010 -0.00145 2.86121 D17 -1.28077 -0.00001 -0.00160 -0.00006 -0.00162 -1.28239 D18 0.81455 0.00000 -0.00147 0.00011 -0.00138 0.81317 D19 0.14539 0.00002 -0.00788 -0.00229 -0.01018 0.13521 D20 2.26841 -0.00008 -0.00928 -0.00200 -0.01124 2.25717 D21 -2.00234 -0.00007 -0.00894 -0.00240 -0.01136 -2.01370 D22 -1.92051 0.00006 -0.00866 -0.00263 -0.01140 -1.93190 D23 0.20252 -0.00003 -0.01006 -0.00234 -0.01246 0.19005 D24 2.21495 -0.00003 -0.00972 -0.00274 -0.01258 2.20237 D25 2.30066 0.00005 -0.00850 -0.00264 -0.01107 2.28959 D26 -1.85950 -0.00004 -0.00990 -0.00235 -0.01214 -1.87164 D27 0.15293 -0.00003 -0.00956 -0.00275 -0.01225 0.14067 D28 0.30318 0.00002 0.00680 0.00232 0.00915 0.31234 D29 -1.74901 -0.00003 0.00733 0.00242 0.00966 -1.73935 D30 2.45860 -0.00002 0.00655 0.00248 0.00911 2.46772 D31 -1.84141 0.00005 0.00774 0.00214 0.00990 -1.83151 D32 2.38959 0.00000 0.00828 0.00223 0.01041 2.40000 D33 0.31401 0.00001 0.00750 0.00229 0.00986 0.32388 D34 2.48367 0.00007 0.00743 0.00242 0.00988 2.49355 D35 0.43148 0.00002 0.00797 0.00251 0.01039 0.44187 D36 -1.64410 0.00003 0.00719 0.00257 0.00984 -1.63425 D37 2.80556 -0.00002 0.00002 0.00087 0.00066 2.80622 D38 -1.31801 0.00001 -0.00009 0.00080 0.00048 -1.31753 D39 0.74210 -0.00002 -0.00016 0.00099 0.00060 0.74270 D40 -1.42529 -0.00004 -0.00141 0.00107 -0.00010 -1.42539 D41 0.73433 -0.00002 -0.00152 0.00100 -0.00028 0.73405 D42 2.79444 -0.00005 -0.00159 0.00118 -0.00016 2.79428 D43 0.65219 -0.00002 -0.00045 0.00104 0.00058 0.65277 D44 2.81181 0.00001 -0.00057 0.00096 0.00039 2.81221 D45 -1.41126 -0.00002 -0.00063 0.00115 0.00052 -1.41074 D46 -2.87092 0.00001 0.00119 -0.00050 0.00091 -2.87000 D47 -0.81994 0.00000 0.00103 -0.00024 0.00100 -0.81895 D48 1.25722 0.00001 0.00089 -0.00025 0.00086 1.25808 D49 1.33652 -0.00007 0.00102 -0.00059 0.00020 1.33672 D50 -2.89569 -0.00007 0.00086 -0.00034 0.00028 -2.89541 D51 -0.81853 -0.00007 0.00072 -0.00035 0.00015 -0.81838 D52 -0.73541 0.00001 0.00133 -0.00065 0.00068 -0.73473 D53 1.31556 0.00001 0.00117 -0.00040 0.00076 1.31632 D54 -2.89046 0.00002 0.00103 -0.00041 0.00062 -2.88983 D55 -0.63850 -0.00007 -0.00321 -0.00147 -0.00481 -0.64331 D56 -2.78445 -0.00006 -0.00324 -0.00123 -0.00455 -2.78900 D57 1.40346 -0.00006 -0.00323 -0.00136 -0.00461 1.39885 D58 1.42165 -0.00002 -0.00360 -0.00156 -0.00516 1.41650 D59 -0.72430 0.00000 -0.00363 -0.00132 -0.00489 -0.72919 D60 -2.81957 0.00000 -0.00363 -0.00145 -0.00496 -2.82453 D61 -2.79288 0.00000 -0.00271 -0.00181 -0.00470 -2.79758 D62 1.34435 0.00001 -0.00274 -0.00158 -0.00443 1.33992 D63 -0.75092 0.00001 -0.00274 -0.00171 -0.00450 -0.75542 D64 -0.32873 -0.00002 -0.00063 -0.00104 -0.00164 -0.33036 D65 1.76792 -0.00003 -0.00045 -0.00129 -0.00172 1.76620 D66 -2.44931 -0.00003 -0.00042 -0.00127 -0.00168 -2.45099 D67 -2.48181 0.00004 -0.00072 -0.00097 -0.00166 -2.48347 D68 -0.38516 0.00002 -0.00053 -0.00122 -0.00175 -0.38691 D69 1.68079 0.00002 -0.00050 -0.00120 -0.00171 1.67908 D70 1.72236 0.00000 -0.00054 -0.00113 -0.00165 1.72071 D71 -2.46418 -0.00001 -0.00036 -0.00138 -0.00174 -2.46592 D72 -0.39822 -0.00001 -0.00033 -0.00136 -0.00170 -0.39992 D73 -0.13039 0.00003 0.00145 0.00058 0.00202 -0.12837 D74 1.93894 0.00002 0.00190 0.00042 0.00232 1.94125 D75 -2.26844 0.00001 0.00160 0.00058 0.00217 -2.26628 D76 -2.23429 0.00002 0.00134 0.00077 0.00211 -2.23218 D77 -0.16496 0.00001 0.00180 0.00061 0.00241 -0.16255 D78 1.91084 0.00000 0.00149 0.00078 0.00226 1.91310 D79 1.98149 0.00002 0.00132 0.00071 0.00205 1.98354 D80 -2.23237 0.00001 0.00178 0.00056 0.00235 -2.23002 D81 -0.15656 0.00001 0.00147 0.00072 0.00220 -0.15436 D82 0.54394 -0.00005 -0.00168 0.00008 -0.00165 0.54229 D83 -1.49751 -0.00003 -0.00137 -0.00030 -0.00168 -1.49919 D84 2.69782 -0.00003 -0.00143 -0.00027 -0.00173 2.69609 D85 -1.52638 -0.00003 -0.00204 0.00020 -0.00187 -1.52825 D86 2.71536 -0.00001 -0.00173 -0.00018 -0.00190 2.71346 D87 0.62750 -0.00001 -0.00178 -0.00015 -0.00195 0.62555 D88 2.68622 -0.00003 -0.00196 0.00016 -0.00182 2.68441 D89 0.64478 -0.00001 -0.00165 -0.00022 -0.00185 0.64292 D90 -1.44308 -0.00001 -0.00170 -0.00019 -0.00190 -1.44498 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.022918 0.001800 NO RMS Displacement 0.006209 0.001200 NO Predicted change in Energy=-1.174346D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.035398 0.064017 -0.019975 2 6 0 -0.015644 -0.048773 1.517329 3 6 0 1.485386 -0.037686 1.948525 4 6 0 2.267007 0.286537 0.632629 5 6 0 1.226744 0.881921 -0.330708 6 1 0 1.535185 0.830560 -1.381111 7 1 0 1.051242 1.940521 -0.093802 8 1 0 2.669421 -0.639853 0.200361 9 1 0 3.119532 0.954482 0.801626 10 6 0 1.797852 0.992081 3.062449 11 6 0 3.139466 0.539978 3.693662 12 6 0 3.311053 -0.955028 3.288423 13 6 0 1.981623 -1.342167 2.610485 14 1 0 1.253346 -1.658585 3.370331 15 1 0 2.086568 -2.170405 1.899061 16 1 0 4.140722 -1.062012 2.579635 17 1 0 3.543725 -1.599219 4.143160 18 1 0 3.976712 1.139981 3.320476 19 1 0 3.126954 0.669129 4.781285 20 1 0 1.829030 2.020882 2.683006 21 1 0 0.998370 0.956518 3.814593 22 1 0 -0.530817 0.816642 1.954511 23 1 0 -0.538837 -0.941588 1.878877 24 1 0 0.049526 -0.931508 -0.476700 25 1 0 -0.955803 0.518604 -0.403392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541563 0.000000 3 C 2.489603 1.561776 0.000000 4 C 2.403430 2.470956 1.564492 0.000000 5 C 1.535748 2.413495 2.471331 1.537741 0.000000 6 H 2.215177 3.402830 3.441338 2.210581 1.095956 7 H 2.169678 2.773316 2.876263 2.177487 1.098890 8 H 2.803574 3.048500 2.195591 1.098631 2.163133 9 H 3.379576 3.368691 2.229397 1.096134 2.206828 10 C 3.704517 2.599912 1.548832 2.573310 3.442646 11 C 4.908911 3.877857 2.472889 3.193014 4.468891 12 C 4.814840 3.876208 2.443338 3.112035 4.562547 13 C 3.600702 2.618575 1.544705 2.577991 3.763911 14 H 4.015271 2.763231 2.168567 3.507994 4.489161 15 H 3.630163 3.011037 2.216384 2.770014 3.876579 16 H 5.046374 4.408007 2.915193 3.019971 4.554145 17 H 5.736565 4.687002 3.389922 4.184486 5.616044 18 H 5.330416 4.539095 3.078287 3.297875 4.578216 19 H 5.780894 4.587452 3.349457 4.254085 5.457889 20 H 3.822502 3.007507 2.212522 2.720996 3.277568 21 H 4.070522 2.704858 2.169754 3.490445 4.152257 22 H 2.170364 1.097941 2.189746 3.139459 2.883661 23 H 2.206883 1.096159 2.217964 3.306688 3.365222 24 H 1.098581 2.181656 2.956743 2.762511 2.166951 25 H 1.095811 2.212461 3.435167 3.393184 2.213773 6 7 8 9 10 6 H 0.000000 7 H 1.767308 0.000000 8 H 2.439192 3.059961 0.000000 9 H 2.699972 2.460058 1.762391 0.000000 10 C 4.454246 3.379184 3.407988 2.619078 0.000000 11 C 5.330241 4.546107 3.717000 2.921658 1.550083 12 C 5.305335 4.993035 3.169724 3.141189 2.476302 13 C 4.566496 4.353714 2.602885 3.137102 2.384692 14 H 5.371356 4.999463 3.618258 4.112057 2.723473 15 H 4.479882 4.684348 2.359637 3.469337 3.382033 16 H 5.104719 5.070242 2.829114 2.875829 3.153005 17 H 6.360474 6.057564 4.150959 4.226959 3.306182 18 H 5.306761 4.566895 3.822556 2.667166 2.199064 19 H 6.366704 5.448991 4.786192 3.989884 2.196636 20 H 4.245027 2.884801 3.734875 2.518372 1.096987 21 H 5.224880 4.030708 4.289927 3.684739 1.098251 22 H 3.923637 2.821631 3.929369 3.830560 2.584764 23 H 4.250834 3.837494 3.633369 4.259015 3.255769 24 H 2.475888 3.065713 2.721639 3.823089 4.391174 25 H 2.694118 2.479097 3.853412 4.272050 4.451836 11 12 13 14 15 11 C 0.000000 12 C 1.558429 0.000000 13 C 2.460964 1.541707 0.000000 14 H 2.914733 2.176203 1.099032 0.000000 15 H 3.416923 2.215137 1.096867 1.766594 0.000000 16 H 2.193157 1.096438 2.177417 3.052546 2.431309 17 H 2.222979 1.095306 2.203482 2.417980 2.735972 18 H 1.095560 2.198452 3.262749 3.905275 4.068381 19 H 1.095336 2.213688 3.173243 3.304459 4.177628 20 H 2.220753 3.379195 3.367290 3.787123 4.271742 21 H 2.184588 3.046205 2.774998 2.664797 3.825061 22 H 4.070893 4.436001 3.376850 3.363709 3.971931 23 H 4.361008 4.099836 2.654888 2.439352 2.898819 24 H 5.394898 4.981392 3.665017 4.096032 3.365806 25 H 5.792887 5.831565 4.601564 4.884821 4.667770 16 17 18 19 20 16 H 0.000000 17 H 1.757728 0.000000 18 H 2.329059 2.892664 0.000000 19 H 2.978563 2.392969 1.754353 0.000000 20 H 3.854716 4.263491 2.407258 2.813293 0.000000 21 H 3.933695 3.621958 3.024620 2.355410 1.761633 22 H 5.073795 5.218090 4.721041 4.625117 2.747686 23 H 4.733268 4.714528 5.176999 4.945342 3.876808 24 H 5.108434 5.830813 5.842294 6.299128 4.676214 25 H 6.113211 6.738105 6.211522 6.600942 4.420179 21 22 23 24 25 21 H 0.000000 22 H 2.412029 0.000000 23 H 3.116538 1.759874 0.000000 24 H 4.783319 3.050183 2.427966 0.000000 25 H 4.669256 2.414362 2.741308 1.766036 0.000000 Stoichiometry C9H16 Framework group C1[X(C9H16)] Deg. of freedom 69 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 2.482259 0.453477 -0.021629 2 6 0 1.225950 1.040571 0.651740 3 6 0 0.006176 0.229932 0.109375 4 6 0 0.647319 -0.936112 -0.713374 5 6 0 2.108979 -1.019669 -0.243039 6 1 0 2.761227 -1.534892 -0.957348 7 1 0 2.171566 -1.565936 0.708399 8 1 0 0.627034 -0.691632 -1.784266 9 1 0 0.108626 -1.883213 -0.593715 10 6 0 -0.921346 -0.307546 1.227275 11 6 0 -2.273294 -0.626903 0.539523 12 6 0 -2.260652 0.168830 -0.800384 13 6 0 -0.996959 1.049344 -0.732289 14 1 0 -1.223674 1.987771 -0.207096 15 1 0 -0.606507 1.318912 -1.721226 16 1 0 -2.193744 -0.521419 -1.649651 17 1 0 -3.170728 0.760199 -0.947821 18 1 0 -2.379260 -1.700759 0.350163 19 1 0 -3.117147 -0.340368 1.176368 20 1 0 -0.490996 -1.172613 1.746734 21 1 0 -1.060666 0.477622 1.982429 22 1 0 1.299553 0.911532 1.739585 23 1 0 1.116459 2.115917 0.469510 24 1 0 2.657191 0.938571 -0.991661 25 1 0 3.390478 0.588768 0.576399 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2027602 1.1574091 1.1248267 Standard basis: 6-31G(d) (6D, 7F) There are 167 symmetry adapted cartesian basis functions of A symmetry. There are 167 symmetry adapted basis functions of A symmetry. 167 basis functions, 316 primitive gaussians, 167 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 486.0746600475 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 167 RedAO= T EigKep= 2.66D-03 NBF= 167 NBsUse= 167 1.00D-06 EigRej= -1.00D+00 NBFU= 167 Initial guess from the checkpoint file: "/tmp/webmo-5066/201050/Gau-10360.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.003139 -0.000430 -0.000108 Ang= -0.36 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -352.598792234 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0101 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 0.000068227 -0.000197619 0.000050221 2 6 -0.000051759 0.000050351 -0.000013262 3 6 -0.000072690 -0.000169070 -0.000019757 4 6 -0.000018812 0.000018364 -0.000083724 5 6 -0.000156367 0.000163288 0.000111351 6 1 0.000003569 0.000022393 -0.000013690 7 1 -0.000036384 0.000002419 0.000045484 8 1 0.000069672 -0.000076464 -0.000025067 9 1 0.000026758 -0.000005342 0.000021827 10 6 0.000063229 0.000018266 -0.000001034 11 6 -0.000037497 0.000037570 -0.000022570 12 6 0.000000867 -0.000078497 0.000017968 13 6 0.000055156 0.000077507 0.000047417 14 1 0.000047314 0.000011428 0.000001334 15 1 0.000004709 -0.000009801 -0.000015885 16 1 0.000050186 -0.000034833 0.000011774 17 1 0.000011008 0.000008099 0.000004042 18 1 -0.000005255 -0.000015233 -0.000032425 19 1 0.000021554 0.000031087 0.000005721 20 1 -0.000037265 0.000022689 -0.000082438 21 1 -0.000036281 0.000028031 0.000002807 22 1 0.000012502 0.000000098 -0.000017882 23 1 -0.000056306 0.000047657 0.000017452 24 1 0.000085977 0.000048283 -0.000012502 25 1 -0.000012113 -0.000000672 0.000002838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000197619 RMS 0.000056076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109246 RMS 0.000036141 Search for a local minimum. Step number 12 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -2.72D-07 DEPred=-1.17D-06 R= 2.32D-01 Trust test= 2.32D-01 RLast= 5.48D-02 DXMaxT set to 5.00D-02 ITU= 0 -1 1 -1 -1 -1 -1 -1 1 1 1 0 Eigenvalues --- -0.00007 0.00025 0.00415 0.00506 0.01800 Eigenvalues --- 0.01933 0.02005 0.02157 0.03721 0.03962 Eigenvalues --- 0.04211 0.04255 0.04584 0.04722 0.04918 Eigenvalues --- 0.04949 0.05141 0.05207 0.05333 0.05446 Eigenvalues --- 0.05572 0.05656 0.05701 0.06156 0.06702 Eigenvalues --- 0.06803 0.07031 0.07118 0.07219 0.07268 Eigenvalues --- 0.07411 0.07584 0.08606 0.08778 0.08968 Eigenvalues --- 0.09408 0.09998 0.11131 0.11447 0.11780 Eigenvalues --- 0.19127 0.19977 0.21189 0.22541 0.25231 Eigenvalues --- 0.26410 0.26586 0.27135 0.28160 0.28349 Eigenvalues --- 0.28734 0.30181 0.31250 0.31602 0.31790 Eigenvalues --- 0.31926 0.31930 0.31942 0.31956 0.31963 Eigenvalues --- 0.31967 0.31990 0.32015 0.32033 0.32075 Eigenvalues --- 0.32180 0.32318 0.33322 0.35350 Eigenvalue 1 is -7.35D-05 should be greater than 0.000000 Eigenvector: D23 D24 D26 D27 D22 1 0.22889 0.22653 0.22352 0.22116 0.20878 D20 D21 D25 D32 D35 1 0.20634 0.20398 0.20342 -0.19671 -0.19560 Use linear search instead of GDIIS. RFO step: Lambda=-1.13151765D-04 EMin=-1.00000000D-04 Skip linear search -- no minimum in search direction. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.160 Iteration 1 RMS(Cart)= 0.05129332 RMS(Int)= 0.00125433 Iteration 2 RMS(Cart)= 0.00165120 RMS(Int)= 0.00021878 Iteration 3 RMS(Cart)= 0.00000107 RMS(Int)= 0.00021878 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021878 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91313 -0.00007 0.00000 0.00475 0.00486 2.91799 R2 2.90214 -0.00005 0.00000 0.00037 0.00074 2.90288 R3 2.07602 -0.00004 0.00000 0.00003 0.00003 2.07605 R4 2.07078 0.00001 0.00000 -0.00035 -0.00035 2.07043 R5 2.95133 0.00003 0.00000 0.00411 0.00377 2.95510 R6 2.07481 -0.00001 0.00000 -0.00069 -0.00069 2.07412 R7 2.07144 -0.00001 0.00000 -0.00030 -0.00030 2.07114 R8 2.95646 0.00001 0.00000 -0.00630 -0.00660 2.94986 R9 2.92687 -0.00005 0.00000 0.00127 0.00133 2.92820 R10 2.91907 0.00003 0.00000 -0.00160 -0.00154 2.91753 R11 2.90591 0.00002 0.00000 -0.00294 -0.00277 2.90314 R12 2.07611 0.00010 0.00000 0.00053 0.00053 2.07664 R13 2.07139 0.00002 0.00000 -0.00016 -0.00016 2.07123 R14 2.07106 0.00002 0.00000 -0.00027 -0.00027 2.07079 R15 2.07660 0.00002 0.00000 0.00015 0.00015 2.07675 R16 2.92923 0.00001 0.00000 -0.00084 -0.00086 2.92837 R17 2.07300 0.00005 0.00000 0.00020 0.00020 2.07320 R18 2.07539 0.00003 0.00000 -0.00006 -0.00006 2.07534 R19 2.94500 0.00007 0.00000 0.00022 0.00014 2.94515 R20 2.07031 -0.00001 0.00000 -0.00009 -0.00009 2.07021 R21 2.06989 0.00001 0.00000 -0.00008 -0.00008 2.06981 R22 2.91340 0.00000 0.00000 0.00057 0.00055 2.91395 R23 2.07197 0.00003 0.00000 -0.00038 -0.00038 2.07159 R24 2.06983 0.00001 0.00000 -0.00004 -0.00004 2.06979 R25 2.07687 -0.00003 0.00000 -0.00009 -0.00009 2.07678 R26 2.07278 0.00002 0.00000 -0.00007 -0.00007 2.07271 A1 1.80309 0.00000 0.00000 0.00606 0.00554 1.80863 A2 1.92549 0.00008 0.00000 -0.00086 -0.00077 1.92471 A3 1.97147 -0.00004 0.00000 -0.00111 -0.00089 1.97058 A4 1.91237 -0.00002 0.00000 -0.00216 -0.00205 1.91032 A5 1.98074 -0.00003 0.00000 -0.00023 -0.00004 1.98070 A6 1.87066 0.00002 0.00000 -0.00165 -0.00174 1.86892 A7 1.86202 -0.00004 0.00000 0.00444 0.00305 1.86507 A8 1.91070 -0.00004 0.00000 0.00564 0.00603 1.91673 A9 1.96319 0.00004 0.00000 -0.00728 -0.00685 1.95634 A10 1.91286 0.00004 0.00000 0.00143 0.00176 1.91462 A11 1.95352 0.00001 0.00000 -0.00243 -0.00196 1.95156 A12 1.86159 -0.00002 0.00000 -0.00148 -0.00170 1.85988 A13 1.82287 0.00003 0.00000 -0.00183 -0.00259 1.82028 A14 1.97924 0.00001 0.00000 -0.00096 -0.00074 1.97850 A15 2.00543 -0.00001 0.00000 0.00206 0.00232 2.00775 A16 1.94587 -0.00010 0.00000 -0.00620 -0.00596 1.93991 A17 1.95514 0.00005 0.00000 0.00674 0.00702 1.96216 A18 1.76039 0.00001 0.00000 0.00016 -0.00003 1.76035 A19 1.84334 -0.00008 0.00000 -0.00587 -0.00708 1.83626 A20 1.91685 0.00005 0.00000 -0.00032 -0.00009 1.91676 A21 1.96619 -0.00002 0.00000 0.00182 0.00230 1.96849 A22 1.90475 0.00006 0.00000 -0.00168 -0.00137 1.90338 A23 1.96795 0.00002 0.00000 0.00308 0.00348 1.97143 A24 1.86462 -0.00003 0.00000 0.00278 0.00258 1.86719 A25 1.79570 0.00001 0.00000 -0.00385 -0.00421 1.79148 A26 1.98260 0.00000 0.00000 -0.00069 -0.00049 1.98211 A27 1.91577 0.00000 0.00000 0.00273 0.00274 1.91851 A28 1.97348 -0.00004 0.00000 0.00168 0.00185 1.97533 A29 1.92407 0.00003 0.00000 -0.00056 -0.00052 1.92355 A30 1.87205 0.00001 0.00000 0.00066 0.00060 1.87265 A31 1.84789 -0.00001 0.00000 -0.00077 -0.00069 1.84721 A32 1.96114 -0.00006 0.00000 0.00244 0.00239 1.96353 A33 1.90092 0.00002 0.00000 -0.00033 -0.00034 1.90058 A34 1.97120 0.00006 0.00000 -0.00045 -0.00047 1.97072 A35 1.91955 -0.00001 0.00000 0.00003 0.00000 1.91955 A36 1.86288 -0.00001 0.00000 -0.00090 -0.00089 1.86199 A37 1.84336 0.00003 0.00000 0.00009 0.00002 1.84338 A38 1.94227 0.00001 0.00000 -0.00065 -0.00063 1.94164 A39 1.93914 -0.00002 0.00000 0.00013 0.00015 1.93929 A40 1.93121 -0.00003 0.00000 -0.00026 -0.00022 1.93099 A41 1.95257 0.00001 0.00000 0.00077 0.00076 1.95333 A42 1.85708 0.00001 0.00000 -0.00008 -0.00009 1.85699 A43 1.83412 -0.00005 0.00000 0.00107 0.00100 1.83512 A44 1.92305 0.00001 0.00000 0.00058 0.00063 1.92367 A45 1.96565 0.00003 0.00000 -0.00058 -0.00059 1.96506 A46 1.92169 0.00001 0.00000 0.00095 0.00097 1.92266 A47 1.95912 0.00003 0.00000 -0.00107 -0.00104 1.95808 A48 1.86120 -0.00002 0.00000 -0.00087 -0.00088 1.86032 A49 1.82699 0.00004 0.00000 0.00272 0.00281 1.82979 A50 1.90343 -0.00003 0.00000 -0.00162 -0.00162 1.90181 A51 1.97192 0.00001 0.00000 -0.00073 -0.00079 1.97114 A52 1.91738 -0.00001 0.00000 -0.00071 -0.00074 1.91664 A53 1.97395 -0.00003 0.00000 0.00043 0.00041 1.97435 A54 1.86966 0.00001 0.00000 -0.00018 -0.00017 1.86949 D1 -0.53082 -0.00006 0.00000 0.05930 0.05938 -0.47144 D2 1.53771 -0.00005 0.00000 0.06652 0.06647 1.60418 D3 -2.67918 -0.00008 0.00000 0.06385 0.06402 -2.61515 D4 1.51198 -0.00005 0.00000 0.05966 0.05963 1.57161 D5 -2.70268 -0.00004 0.00000 0.06688 0.06672 -2.63595 D6 -0.63638 -0.00006 0.00000 0.06421 0.06427 -0.57210 D7 -2.67800 0.00000 0.00000 0.05621 0.05627 -2.62172 D8 -0.60947 0.00001 0.00000 0.06343 0.06336 -0.54611 D9 1.45683 -0.00001 0.00000 0.06076 0.06091 1.51774 D10 0.72019 0.00011 0.00000 -0.01012 -0.01029 0.70990 D11 2.85977 0.00007 0.00000 -0.01100 -0.01110 2.84868 D12 -1.32785 0.00007 0.00000 -0.00867 -0.00870 -1.33655 D13 -1.33183 0.00003 0.00000 -0.01133 -0.01138 -1.34320 D14 0.80775 -0.00001 0.00000 -0.01222 -0.01218 0.79557 D15 2.90332 -0.00001 0.00000 -0.00988 -0.00978 2.89353 D16 2.86121 0.00004 0.00000 -0.00757 -0.00770 2.85351 D17 -1.28239 0.00000 0.00000 -0.00845 -0.00851 -1.29090 D18 0.81317 0.00000 0.00000 -0.00611 -0.00611 0.80706 D19 0.13521 0.00001 0.00000 -0.08386 -0.08384 0.05137 D20 2.25717 -0.00008 0.00000 -0.09325 -0.09328 2.16388 D21 -2.01370 -0.00006 0.00000 -0.09229 -0.09224 -2.10594 D22 -1.93190 0.00006 0.00000 -0.09385 -0.09371 -2.02562 D23 0.19005 -0.00004 0.00000 -0.10324 -0.10316 0.08689 D24 2.20237 -0.00002 0.00000 -0.10227 -0.10212 2.10025 D25 2.28959 0.00005 0.00000 -0.09142 -0.09152 2.19807 D26 -1.87164 -0.00005 0.00000 -0.10081 -0.10096 -1.97261 D27 0.14067 -0.00003 0.00000 -0.09985 -0.09992 0.04075 D28 0.31234 0.00003 0.00000 0.07774 0.07769 0.39003 D29 -1.73935 -0.00003 0.00000 0.08312 0.08323 -1.65612 D30 2.46772 -0.00001 0.00000 0.07866 0.07856 2.54628 D31 -1.83151 0.00006 0.00000 0.08354 0.08352 -1.74798 D32 2.40000 0.00000 0.00000 0.08893 0.08906 2.48906 D33 0.32388 0.00002 0.00000 0.08447 0.08439 0.40827 D34 2.49355 0.00007 0.00000 0.08307 0.08301 2.57656 D35 0.44187 0.00001 0.00000 0.08845 0.08855 0.53042 D36 -1.63425 0.00003 0.00000 0.08399 0.08389 -1.55037 D37 2.80622 -0.00002 0.00000 0.00558 0.00589 2.81210 D38 -1.31753 0.00002 0.00000 0.00599 0.00630 -1.31123 D39 0.74270 -0.00002 0.00000 0.00614 0.00643 0.74913 D40 -1.42539 -0.00005 0.00000 -0.00171 -0.00202 -1.42741 D41 0.73405 -0.00001 0.00000 -0.00129 -0.00160 0.73245 D42 2.79428 -0.00005 0.00000 -0.00115 -0.00147 2.79281 D43 0.65277 -0.00002 0.00000 0.00349 0.00349 0.65626 D44 2.81221 0.00001 0.00000 0.00390 0.00391 2.81611 D45 -1.41074 -0.00002 0.00000 0.00404 0.00404 -1.40671 D46 -2.87000 0.00000 0.00000 0.00562 0.00535 -2.86465 D47 -0.81895 0.00000 0.00000 0.00546 0.00520 -0.81375 D48 1.25808 0.00000 0.00000 0.00367 0.00340 1.26148 D49 1.33672 -0.00006 0.00000 0.00147 0.00175 1.33847 D50 -2.89541 -0.00007 0.00000 0.00130 0.00160 -2.89381 D51 -0.81838 -0.00007 0.00000 -0.00048 -0.00020 -0.81858 D52 -0.73473 0.00002 0.00000 0.00564 0.00563 -0.72910 D53 1.31632 0.00001 0.00000 0.00547 0.00548 1.32180 D54 -2.88983 0.00001 0.00000 0.00369 0.00368 -2.88616 D55 -0.64331 -0.00007 0.00000 -0.04328 -0.04307 -0.68638 D56 -2.78900 -0.00005 0.00000 -0.04084 -0.04072 -2.82972 D57 1.39885 -0.00006 0.00000 -0.04242 -0.04237 1.35648 D58 1.41650 -0.00002 0.00000 -0.04767 -0.04766 1.36884 D59 -0.72919 0.00000 0.00000 -0.04524 -0.04532 -0.77451 D60 -2.82453 -0.00001 0.00000 -0.04682 -0.04696 -2.87149 D61 -2.79758 0.00000 0.00000 -0.04340 -0.04318 -2.84076 D62 1.33992 0.00001 0.00000 -0.04096 -0.04083 1.29908 D63 -0.75542 0.00001 0.00000 -0.04254 -0.04248 -0.79790 D64 -0.33036 -0.00001 0.00000 -0.01121 -0.01126 -0.34162 D65 1.76620 -0.00003 0.00000 -0.01183 -0.01186 1.75434 D66 -2.45099 -0.00003 0.00000 -0.01226 -0.01228 -2.46328 D67 -2.48347 0.00003 0.00000 -0.01344 -0.01348 -2.49695 D68 -0.38691 0.00002 0.00000 -0.01407 -0.01408 -0.40099 D69 1.67908 0.00002 0.00000 -0.01450 -0.01450 1.66458 D70 1.72071 0.00000 0.00000 -0.01202 -0.01204 1.70867 D71 -2.46592 -0.00001 0.00000 -0.01264 -0.01264 -2.47856 D72 -0.39992 -0.00001 0.00000 -0.01308 -0.01306 -0.41299 D73 -0.12837 0.00003 0.00000 0.01480 0.01480 -0.11357 D74 1.94125 0.00002 0.00000 0.01682 0.01683 1.95809 D75 -2.26628 0.00001 0.00000 0.01575 0.01577 -2.25051 D76 -2.23218 0.00002 0.00000 0.01567 0.01567 -2.21651 D77 -0.16255 0.00001 0.00000 0.01770 0.01770 -0.14486 D78 1.91310 0.00000 0.00000 0.01662 0.01663 1.92973 D79 1.98354 0.00003 0.00000 0.01545 0.01543 1.99898 D80 -2.23002 0.00001 0.00000 0.01747 0.01746 -2.21255 D81 -0.15436 0.00001 0.00000 0.01639 0.01640 -0.13797 D82 0.54229 -0.00005 0.00000 -0.01244 -0.01239 0.52990 D83 -1.49919 -0.00003 0.00000 -0.01167 -0.01165 -1.51085 D84 2.69609 -0.00002 0.00000 -0.01123 -0.01120 2.68489 D85 -1.52825 -0.00003 0.00000 -0.01421 -0.01418 -1.54243 D86 2.71346 -0.00002 0.00000 -0.01345 -0.01345 2.70001 D87 0.62555 -0.00001 0.00000 -0.01301 -0.01299 0.61256 D88 2.68441 -0.00003 0.00000 -0.01307 -0.01306 2.67135 D89 0.64292 -0.00001 0.00000 -0.01231 -0.01232 0.63060 D90 -1.44498 0.00000 0.00000 -0.01187 -0.01187 -1.45685 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.193174 0.001800 NO RMS Displacement 0.051312 0.001200 NO Predicted change in Energy=-2.508853D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042183 0.112066 -0.022781 2 6 0 -0.014497 -0.098095 1.506734 3 6 0 1.487325 -0.068495 1.941521 4 6 0 2.264291 0.239116 0.623031 5 6 0 1.238742 0.912931 -0.301288 6 1 0 1.538690 0.907026 -1.355235 7 1 0 1.095403 1.962373 -0.008266 8 1 0 2.601141 -0.699503 0.161365 9 1 0 3.157280 0.852378 0.789765 10 6 0 1.791096 0.991889 3.029808 11 6 0 3.137258 0.567680 3.669523 12 6 0 3.313918 -0.939574 3.314681 13 6 0 1.991666 -1.351479 2.636635 14 1 0 1.260904 -1.655444 3.399102 15 1 0 2.106709 -2.195207 1.945316 16 1 0 4.151498 -1.069477 2.619465 17 1 0 3.537876 -1.555041 4.192570 18 1 0 3.969616 1.158230 3.271311 19 1 0 3.129656 0.734703 4.751983 20 1 0 1.812136 2.012331 2.627486 21 1 0 0.992869 0.966586 3.783654 22 1 0 -0.559706 0.714419 2.003968 23 1 0 -0.506111 -1.031629 1.803464 24 1 0 0.011086 -0.855146 -0.541031 25 1 0 -0.953697 0.612395 -0.368047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544134 0.000000 3 C 2.496093 1.563773 0.000000 4 C 2.398549 2.467289 1.560999 0.000000 5 C 1.536138 2.421100 2.460728 1.536275 0.000000 6 H 2.215074 3.407862 3.438442 2.210461 1.095814 7 H 2.172083 2.787943 2.842481 2.175879 1.098971 8 H 2.771230 3.002211 2.192650 1.098913 2.161046 9 H 3.383025 3.387863 2.227846 1.096048 2.207906 10 C 3.667874 2.601535 1.549535 2.565766 3.377503 11 C 4.893827 3.880010 2.472446 3.186086 4.414850 12 C 4.848506 3.880091 2.445565 3.120257 4.562166 13 C 3.653902 2.621515 1.543888 2.580488 3.784949 14 H 4.065883 2.762796 2.166613 3.507522 4.504433 15 H 3.716807 3.014921 2.215074 2.774743 3.932062 16 H 5.095534 4.420098 2.925644 3.042978 4.576558 17 H 5.776266 4.685697 3.388480 4.193164 5.618866 18 H 5.295284 4.534892 3.071639 3.281203 4.503478 19 H 5.765987 4.594659 3.352771 4.247671 5.398413 20 H 3.751456 3.007752 2.214924 2.714144 3.180437 21 H 4.036147 2.707895 2.170099 3.483570 4.092686 22 H 2.176779 1.097576 2.192531 3.179286 2.930533 23 H 2.204187 1.096002 2.218215 3.268539 3.354968 24 H 1.098599 2.183374 2.993521 2.762133 2.165805 25 H 1.095626 2.213977 3.428747 3.387775 2.213949 6 7 8 9 10 6 H 0.000000 7 H 1.767650 0.000000 8 H 2.451492 3.062940 0.000000 9 H 2.687721 2.473919 1.764231 0.000000 10 C 4.393121 3.264310 3.427090 2.627492 0.000000 11 C 5.283822 4.431758 3.768335 2.893867 1.549627 12 C 5.326301 4.938125 3.241772 3.100134 2.476023 13 C 4.608802 4.333636 2.631254 3.102672 2.384572 14 H 5.408062 4.972538 3.632216 4.085835 2.725041 15 H 4.565099 4.703689 2.379932 3.424438 3.381319 16 H 5.150881 5.043491 2.929632 2.833690 3.160556 17 H 6.390357 5.998741 4.226113 4.185642 3.300016 18 H 5.232345 4.434340 3.872423 2.628975 2.198169 19 H 6.313397 5.320275 4.838393 3.964061 2.196310 20 H 4.142287 2.731921 3.749443 2.555802 1.097090 21 H 5.168137 3.921831 4.299228 3.696091 1.098221 22 H 3.965426 2.888920 3.922412 3.912711 2.579846 23 H 4.232845 3.848540 3.530130 4.242347 3.297833 24 H 2.470172 3.065615 2.688116 3.819056 4.396687 25 H 2.696913 2.480059 3.825994 4.277646 4.384440 11 12 13 14 15 11 C 0.000000 12 C 1.558505 0.000000 13 C 2.462196 1.541998 0.000000 14 H 2.921662 2.175881 1.098982 0.000000 15 H 3.415914 2.215655 1.096830 1.766415 0.000000 16 H 2.193533 1.096239 2.178232 3.050692 2.429590 17 H 2.222614 1.095284 2.202983 2.413352 2.740110 18 H 1.095510 2.198319 3.257873 3.907711 4.058846 19 H 1.095296 2.214271 3.181488 3.321945 4.184277 20 H 2.220092 3.382503 3.368609 3.788379 4.272646 21 H 2.184160 3.039844 2.772484 2.663599 3.823226 22 H 4.057482 4.411193 3.343307 3.298071 3.947041 23 H 4.394782 4.109121 2.652427 2.461209 2.863715 24 H 5.433797 5.077631 3.777116 4.210364 3.517004 25 H 5.748033 5.846677 4.643283 4.923308 4.753984 16 17 18 19 20 16 H 0.000000 17 H 1.756976 0.000000 18 H 2.328232 2.897750 0.000000 19 H 2.974367 2.392177 1.754223 0.000000 20 H 3.869137 4.260728 2.408053 2.807433 0.000000 21 H 3.934187 3.605950 3.026590 2.357390 1.761109 22 H 5.075093 5.170165 4.724182 4.600369 2.774705 23 H 4.728701 4.726057 5.194439 5.003249 3.913947 24 H 5.213222 5.944331 5.852999 6.345793 4.637425 25 H 6.149548 6.758049 6.146697 6.550071 4.310785 21 22 23 24 25 21 H 0.000000 22 H 2.375155 0.000000 23 H 3.187626 1.758340 0.000000 24 H 4.794320 3.044069 2.407342 0.000000 25 H 4.599042 2.406676 2.760183 1.764768 0.000000 Stoichiometry C9H16 Framework group C1[X(C9H16)] Deg. of freedom 69 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 2.495138 0.424986 0.023565 2 6 0 1.229344 1.039165 0.659883 3 6 0 0.006777 0.242955 0.097066 4 6 0 0.646906 -0.864361 -0.797810 5 6 0 2.082931 -1.024201 -0.275869 6 1 0 2.746171 -1.530487 -0.986218 7 1 0 2.086399 -1.613760 0.651571 8 1 0 0.680552 -0.525783 -1.842723 9 1 0 0.079936 -1.802260 -0.783299 10 6 0 -0.884039 -0.377476 1.202766 11 6 0 -2.244819 -0.683371 0.527451 12 6 0 -2.285280 0.201677 -0.754731 13 6 0 -1.029840 1.092886 -0.668855 14 1 0 -1.253405 1.996058 -0.083995 15 1 0 -0.669316 1.424815 -1.650120 16 1 0 -2.241167 -0.427803 -1.651141 17 1 0 -3.205900 0.790156 -0.830878 18 1 0 -2.329328 -1.744162 0.267216 19 1 0 -3.078673 -0.463256 1.202661 20 1 0 -0.427012 -1.262379 1.662852 21 1 0 -1.020569 0.360005 2.004995 22 1 0 1.271114 0.930232 1.751240 23 1 0 1.144989 2.112736 0.456044 24 1 0 2.735949 0.938700 -0.917194 25 1 0 3.377558 0.503626 0.668194 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2011582 1.1624739 1.1235548 Standard basis: 6-31G(d) (6D, 7F) There are 167 symmetry adapted cartesian basis functions of A symmetry. There are 167 symmetry adapted basis functions of A symmetry. 167 basis functions, 316 primitive gaussians, 167 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 486.2036873784 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 167 RedAO= T EigKep= 2.65D-03 NBF= 167 NBsUse= 167 1.00D-06 EigRej= -1.00D+00 NBFU= 167 Initial guess from the checkpoint file: "/tmp/webmo-5066/201050/Gau-10360.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999666 -0.025587 -0.003425 -0.000894 Ang= -2.96 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -352.598797187 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0101 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 0.000017558 -0.000072141 0.000037307 2 6 -0.000018252 0.000066759 -0.000003849 3 6 -0.000189021 0.000097647 0.000142639 4 6 -0.000027508 0.000142295 -0.000218311 5 6 -0.000106146 -0.000061767 0.000112141 6 1 0.000015461 -0.000011833 -0.000109260 7 1 -0.000001598 -0.000054493 -0.000033306 8 1 0.000101368 -0.000071560 0.000027354 9 1 0.000118880 0.000015718 -0.000026458 10 6 0.000051776 -0.000029682 -0.000033628 11 6 -0.000088885 0.000040971 0.000093904 12 6 0.000088242 -0.000125017 -0.000072586 13 6 -0.000051667 0.000083646 0.000072910 14 1 0.000008323 -0.000079983 0.000011713 15 1 -0.000002956 -0.000018573 -0.000067821 16 1 0.000017476 0.000018174 -0.000058199 17 1 -0.000024863 0.000014624 0.000047011 18 1 0.000039629 -0.000001309 -0.000038968 19 1 0.000036311 -0.000006052 0.000010306 20 1 0.000037226 -0.000011996 -0.000038730 21 1 -0.000035647 -0.000028456 0.000004113 22 1 0.000011102 -0.000029498 -0.000013031 23 1 -0.000025235 -0.000072984 0.000056278 24 1 0.000104066 0.000121404 0.000100154 25 1 -0.000075642 0.000074108 -0.000001681 ------------------------------------------------------------------- Cartesian Forces: Max 0.000218311 RMS 0.000070563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000243202 RMS 0.000039117 Search for a local minimum. Step number 13 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 6 7 8 9 10 11 12 13 5 DE= 2.20D-06 DEPred=-2.51D-05 R=-8.75D-02 Trust test=-8.75D-02 RLast= 8.73D-01 DXMaxT set to 5.00D-02 ITU= -1 0 -1 1 -1 -1 -1 -1 -1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.45955. Iteration 1 RMS(Cart)= 0.04503947 RMS(Int)= 0.00099348 Iteration 2 RMS(Cart)= 0.00129441 RMS(Int)= 0.00020712 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00020712 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91799 -0.00004 -0.00427 0.00000 -0.00436 2.91363 R2 2.90288 -0.00006 -0.00052 0.00000 -0.00086 2.90201 R3 2.07605 -0.00014 0.00004 0.00000 0.00004 2.07609 R4 2.07043 0.00009 0.00025 0.00000 0.00025 2.07068 R5 2.95510 -0.00003 -0.00366 0.00000 -0.00334 2.95177 R6 2.07412 -0.00004 0.00070 0.00000 0.00070 2.07482 R7 2.07114 0.00009 0.00018 0.00000 0.00018 2.07132 R8 2.94986 0.00024 0.00558 0.00000 0.00586 2.95572 R9 2.92820 -0.00006 -0.00140 0.00000 -0.00145 2.92675 R10 2.91753 0.00002 0.00146 0.00000 0.00140 2.91893 R11 2.90314 0.00000 0.00270 0.00000 0.00253 2.90567 R12 2.07664 0.00008 -0.00046 0.00000 -0.00046 2.07619 R13 2.07123 0.00011 0.00010 0.00000 0.00010 2.07133 R14 2.07079 0.00011 0.00016 0.00000 0.00016 2.07095 R15 2.07675 -0.00006 -0.00008 0.00000 -0.00008 2.07667 R16 2.92837 0.00002 0.00004 0.00000 0.00006 2.92843 R17 2.07320 0.00000 -0.00011 0.00000 -0.00011 2.07309 R18 2.07534 0.00003 0.00011 0.00000 0.00011 2.07545 R19 2.94515 0.00007 0.00028 0.00000 0.00035 2.94549 R20 2.07021 0.00004 0.00008 0.00000 0.00008 2.07030 R21 2.06981 0.00002 0.00003 0.00000 0.00003 2.06984 R22 2.91395 0.00000 0.00008 0.00000 0.00010 2.91405 R23 2.07159 0.00004 0.00021 0.00000 0.00021 2.07180 R24 2.06979 0.00003 0.00004 0.00000 0.00004 2.06983 R25 2.07678 0.00003 -0.00005 0.00000 -0.00005 2.07673 R26 2.07271 0.00006 0.00001 0.00000 0.00001 2.07272 A1 1.80863 0.00010 -0.00568 0.00000 -0.00519 1.80344 A2 1.92471 -0.00003 0.00076 0.00000 0.00068 1.92540 A3 1.97058 -0.00004 0.00117 0.00000 0.00096 1.97154 A4 1.91032 -0.00009 0.00179 0.00000 0.00169 1.91201 A5 1.98070 -0.00002 0.00029 0.00000 0.00009 1.98080 A6 1.86892 0.00006 0.00161 0.00000 0.00170 1.87062 A7 1.86507 -0.00004 -0.00382 0.00000 -0.00250 1.86258 A8 1.91673 0.00001 -0.00515 0.00000 -0.00551 1.91123 A9 1.95634 0.00003 0.00657 0.00000 0.00616 1.96249 A10 1.91462 0.00002 -0.00147 0.00000 -0.00177 1.91285 A11 1.95156 -0.00001 0.00214 0.00000 0.00168 1.95324 A12 1.85988 -0.00001 0.00142 0.00000 0.00163 1.86151 A13 1.82028 0.00002 0.00141 0.00000 0.00213 1.82241 A14 1.97850 0.00000 0.00107 0.00000 0.00086 1.97936 A15 2.00775 -0.00002 -0.00207 0.00000 -0.00231 2.00544 A16 1.93991 0.00002 0.00528 0.00000 0.00505 1.94496 A17 1.96216 -0.00003 -0.00541 0.00000 -0.00567 1.95650 A18 1.76035 0.00001 -0.00024 0.00000 -0.00006 1.76030 A19 1.83626 -0.00006 0.00534 0.00000 0.00648 1.84274 A20 1.91676 -0.00004 0.00049 0.00000 0.00027 1.91703 A21 1.96849 0.00006 -0.00192 0.00000 -0.00237 1.96612 A22 1.90338 0.00005 0.00169 0.00000 0.00138 1.90476 A23 1.97143 0.00004 -0.00310 0.00000 -0.00347 1.96796 A24 1.86719 -0.00005 -0.00230 0.00000 -0.00211 1.86508 A25 1.79148 0.00000 0.00328 0.00000 0.00363 1.79511 A26 1.98211 0.00001 0.00063 0.00000 0.00044 1.98255 A27 1.91851 -0.00002 -0.00236 0.00000 -0.00237 1.91614 A28 1.97533 -0.00002 -0.00150 0.00000 -0.00166 1.97366 A29 1.92355 0.00002 0.00048 0.00000 0.00044 1.92399 A30 1.87265 0.00000 -0.00051 0.00000 -0.00045 1.87221 A31 1.84721 0.00002 -0.00006 0.00000 -0.00016 1.84704 A32 1.96353 -0.00001 -0.00182 0.00000 -0.00176 1.96177 A33 1.90058 -0.00003 0.00030 0.00000 0.00031 1.90089 A34 1.97072 0.00000 0.00057 0.00000 0.00060 1.97132 A35 1.91955 0.00001 0.00017 0.00000 0.00020 1.91975 A36 1.86199 0.00002 0.00085 0.00000 0.00083 1.86282 A37 1.84338 -0.00001 -0.00017 0.00000 -0.00014 1.84324 A38 1.94164 -0.00001 -0.00051 0.00000 -0.00051 1.94113 A39 1.93929 0.00003 0.00075 0.00000 0.00074 1.94003 A40 1.93099 -0.00002 -0.00046 0.00000 -0.00049 1.93049 A41 1.95333 0.00000 0.00019 0.00000 0.00020 1.95354 A42 1.85699 0.00000 0.00019 0.00000 0.00019 1.85718 A43 1.83512 -0.00003 -0.00027 0.00000 -0.00024 1.83488 A44 1.92367 -0.00001 -0.00028 0.00000 -0.00031 1.92336 A45 1.96506 0.00000 0.00017 0.00000 0.00018 1.96525 A46 1.92266 0.00001 -0.00004 0.00000 -0.00004 1.92262 A47 1.95808 0.00000 0.00002 0.00000 0.00001 1.95809 A48 1.86032 0.00002 0.00037 0.00000 0.00038 1.86069 A49 1.82979 0.00001 -0.00145 0.00000 -0.00155 1.82824 A50 1.90181 0.00004 0.00086 0.00000 0.00086 1.90267 A51 1.97114 -0.00003 0.00068 0.00000 0.00073 1.97187 A52 1.91664 -0.00001 0.00039 0.00000 0.00042 1.91706 A53 1.97435 0.00001 -0.00051 0.00000 -0.00048 1.97388 A54 1.86949 -0.00001 0.00009 0.00000 0.00007 1.86956 D1 -0.47144 0.00002 -0.05372 0.00000 -0.05382 -0.52526 D2 1.60418 0.00003 -0.06037 0.00000 -0.06033 1.54385 D3 -2.61515 0.00004 -0.05788 0.00000 -0.05806 -2.67321 D4 1.57161 -0.00004 -0.05435 0.00000 -0.05433 1.51728 D5 -2.63595 -0.00003 -0.06100 0.00000 -0.06084 -2.69680 D6 -0.57210 -0.00002 -0.05851 0.00000 -0.05857 -0.63068 D7 -2.62172 -0.00001 -0.05098 0.00000 -0.05105 -2.67277 D8 -0.54611 0.00000 -0.05762 0.00000 -0.05755 -0.60366 D9 1.51774 0.00001 -0.05514 0.00000 -0.05528 1.46246 D10 0.70990 0.00001 0.00971 0.00000 0.00987 0.71978 D11 2.84868 -0.00001 0.01039 0.00000 0.01049 2.85917 D12 -1.33655 -0.00001 0.00848 0.00000 0.00852 -1.32803 D13 -1.34320 0.00002 0.01100 0.00000 0.01104 -1.33217 D14 0.79557 0.00001 0.01169 0.00000 0.01165 0.80722 D15 2.89353 0.00000 0.00978 0.00000 0.00968 2.90321 D16 2.85351 0.00002 0.00750 0.00000 0.00763 2.86114 D17 -1.29090 0.00001 0.00819 0.00000 0.00824 -1.28266 D18 0.80706 0.00000 0.00628 0.00000 0.00627 0.81334 D19 0.05137 -0.00002 0.07537 0.00000 0.07537 0.12674 D20 2.16388 0.00002 0.08341 0.00000 0.08345 2.24734 D21 -2.10594 0.00002 0.08243 0.00000 0.08239 -2.02355 D22 -2.02562 -0.00002 0.08444 0.00000 0.08432 -1.94130 D23 0.08689 0.00002 0.09248 0.00000 0.09240 0.17929 D24 2.10025 0.00002 0.09149 0.00000 0.09134 2.19159 D25 2.19807 -0.00002 0.08229 0.00000 0.08239 2.28046 D26 -1.97261 0.00002 0.09033 0.00000 0.09047 -1.88213 D27 0.04075 0.00002 0.08935 0.00000 0.08941 0.13016 D28 0.39003 -0.00002 -0.06945 0.00000 -0.06942 0.32061 D29 -1.65612 -0.00002 -0.07463 0.00000 -0.07474 -1.73085 D30 2.54628 0.00003 -0.07082 0.00000 -0.07073 2.47555 D31 -1.74798 -0.00004 -0.07460 0.00000 -0.07459 -1.82258 D32 2.48906 -0.00005 -0.07978 0.00000 -0.07991 2.40915 D33 0.40827 0.00000 -0.07597 0.00000 -0.07590 0.33236 D34 2.57656 -0.00005 -0.07428 0.00000 -0.07423 2.50233 D35 0.53042 -0.00005 -0.07946 0.00000 -0.07954 0.45088 D36 -1.55037 -0.00001 -0.07565 0.00000 -0.07554 -1.62591 D37 2.81210 -0.00003 -0.00080 0.00000 -0.00108 2.81102 D38 -1.31123 -0.00003 -0.00126 0.00000 -0.00154 -1.31277 D39 0.74913 -0.00003 -0.00111 0.00000 -0.00138 0.74775 D40 -1.42741 0.00001 0.00539 0.00000 0.00567 -1.42174 D41 0.73245 0.00001 0.00493 0.00000 0.00521 0.73766 D42 2.79281 0.00001 0.00507 0.00000 0.00537 2.79819 D43 0.65626 -0.00001 0.00130 0.00000 0.00129 0.65755 D44 2.81611 -0.00001 0.00084 0.00000 0.00083 2.81694 D45 -1.40671 -0.00001 0.00098 0.00000 0.00099 -1.40572 D46 -2.86465 -0.00001 -0.00281 0.00000 -0.00254 -2.86719 D47 -0.81375 0.00001 -0.00271 0.00000 -0.00246 -0.81621 D48 1.26148 0.00000 -0.00160 0.00000 -0.00133 1.26015 D49 1.33847 0.00000 0.00091 0.00000 0.00064 1.33911 D50 -2.89381 0.00002 0.00100 0.00000 0.00072 -2.89310 D51 -0.81858 0.00001 0.00212 0.00000 0.00185 -0.81674 D52 -0.72910 -0.00001 -0.00274 0.00000 -0.00273 -0.73183 D53 1.32180 0.00000 -0.00264 0.00000 -0.00265 1.31915 D54 -2.88616 0.00000 -0.00153 0.00000 -0.00152 -2.88767 D55 -0.68638 0.00006 0.03815 0.00000 0.03796 -0.64841 D56 -2.82972 0.00005 0.03606 0.00000 0.03596 -2.79376 D57 1.35648 0.00005 0.03738 0.00000 0.03734 1.39382 D58 1.36884 0.00001 0.04246 0.00000 0.04245 1.41129 D59 -0.77451 0.00000 0.04037 0.00000 0.04044 -0.73406 D60 -2.87149 0.00000 0.04169 0.00000 0.04183 -2.82966 D61 -2.84076 0.00000 0.03877 0.00000 0.03857 -2.80219 D62 1.29908 -0.00001 0.03668 0.00000 0.03656 1.33565 D63 -0.79790 -0.00001 0.03800 0.00000 0.03794 -0.75995 D64 -0.34162 0.00003 0.00073 0.00000 0.00078 -0.34084 D65 1.75434 -0.00001 -0.00021 0.00000 -0.00018 1.75415 D66 -2.46328 0.00001 0.00018 0.00000 0.00020 -2.46307 D67 -2.49695 0.00003 0.00269 0.00000 0.00273 -2.49422 D68 -0.40099 0.00000 0.00175 0.00000 0.00176 -0.39922 D69 1.66458 0.00001 0.00215 0.00000 0.00215 1.66673 D70 1.70867 0.00000 0.00113 0.00000 0.00115 1.70982 D71 -2.47856 -0.00003 0.00019 0.00000 0.00019 -2.47837 D72 -0.41299 -0.00001 0.00059 0.00000 0.00057 -0.41241 D73 -0.11357 -0.00003 -0.00268 0.00000 -0.00268 -0.11625 D74 1.95809 -0.00003 -0.00302 0.00000 -0.00303 1.95506 D75 -2.25051 -0.00002 -0.00263 0.00000 -0.00264 -2.25315 D76 -2.21651 -0.00001 -0.00172 0.00000 -0.00171 -2.21822 D77 -0.14486 -0.00001 -0.00206 0.00000 -0.00206 -0.14691 D78 1.92973 0.00001 -0.00166 0.00000 -0.00167 1.92806 D79 1.99898 0.00000 -0.00177 0.00000 -0.00176 1.99722 D80 -2.21255 0.00000 -0.00211 0.00000 -0.00210 -2.21465 D81 -0.13797 0.00002 -0.00171 0.00000 -0.00171 -0.13968 D82 0.52990 0.00001 0.00306 0.00000 0.00301 0.53291 D83 -1.51085 -0.00003 0.00266 0.00000 0.00264 -1.50821 D84 2.68489 -0.00002 0.00261 0.00000 0.00257 2.68746 D85 -1.54243 0.00003 0.00356 0.00000 0.00353 -1.53890 D86 2.70001 -0.00001 0.00315 0.00000 0.00316 2.70317 D87 0.61256 0.00000 0.00311 0.00000 0.00309 0.61565 D88 2.67135 0.00000 0.00311 0.00000 0.00308 2.67443 D89 0.63060 -0.00005 0.00270 0.00000 0.00271 0.63331 D90 -1.45685 -0.00004 0.00265 0.00000 0.00264 -1.45420 Item Value Threshold Converged? Maximum Force 0.000243 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.176753 0.001800 NO RMS Displacement 0.044997 0.001200 NO Predicted change in Energy=-1.612083D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.035753 0.069357 -0.020966 2 6 0 -0.015485 -0.054793 1.515719 3 6 0 1.485503 -0.041389 1.947831 4 6 0 2.266618 0.282922 0.632123 5 6 0 1.227563 0.887170 -0.326790 6 1 0 1.535404 0.842272 -1.377604 7 1 0 1.054451 1.944511 -0.082448 8 1 0 2.663122 -0.644150 0.195775 9 1 0 3.122781 0.945912 0.802025 10 6 0 1.796487 0.990814 3.059825 11 6 0 3.141425 0.544275 3.686867 12 6 0 3.309683 -0.954910 3.294894 13 6 0 1.982605 -1.343979 2.612686 14 1 0 1.252393 -1.660411 3.370556 15 1 0 2.090725 -2.172928 1.902613 16 1 0 4.143717 -1.071365 2.592890 17 1 0 3.534359 -1.592628 4.156597 18 1 0 3.976008 1.139813 3.300803 19 1 0 3.137232 0.685103 4.773082 20 1 0 1.822368 2.019624 2.679874 21 1 0 0.999291 0.952350 3.814291 22 1 0 -0.534271 0.804920 1.959840 23 1 0 -0.535105 -0.952560 1.869884 24 1 0 0.047424 -0.922988 -0.484972 25 1 0 -0.955580 0.528090 -0.400660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541825 0.000000 3 C 2.490511 1.562007 0.000000 4 C 2.402717 2.470382 1.564099 0.000000 5 C 1.535680 2.413979 2.470355 1.537616 0.000000 6 H 2.215039 3.403130 3.441200 2.210553 1.095898 7 H 2.169915 2.774187 2.872567 2.177347 1.098928 8 H 2.799999 3.043768 2.195406 1.098671 2.163063 9 H 3.379645 3.370383 2.228972 1.096101 2.206700 10 C 3.701008 2.600154 1.548769 2.572134 3.435633 11 C 4.905919 3.877996 2.471705 3.188268 4.459808 12 C 4.820373 3.877166 2.444736 3.116178 4.565641 13 C 3.606579 2.618722 1.544631 2.578780 3.766780 14 H 4.019184 2.761512 2.167884 3.507736 4.490117 15 H 3.640042 3.012027 2.216257 2.770611 3.883231 16 H 5.059789 4.415051 2.922850 3.033513 4.567750 17 H 5.741074 4.684076 3.388628 4.188887 5.618849 18 H 5.317354 4.532728 3.070568 3.283006 4.558202 19 H 5.781858 4.593200 3.352319 4.250560 5.449437 20 H 3.814537 3.006021 2.212948 2.721539 3.267456 21 H 4.069422 2.706944 2.169699 3.490050 4.147880 22 H 2.170983 1.097948 2.189948 3.143294 2.887819 23 H 2.206577 1.096095 2.217919 3.302745 3.364072 24 H 1.098621 2.181853 2.960375 2.761692 2.166661 25 H 1.095758 2.212699 3.434909 3.392537 2.213709 6 7 8 9 10 6 H 0.000000 7 H 1.767392 0.000000 8 H 2.440638 3.060457 0.000000 9 H 2.698386 2.461196 1.762703 0.000000 10 C 4.447584 3.366606 3.409830 2.618918 0.000000 11 C 5.321369 4.530327 3.718716 2.912727 1.549658 12 C 5.311324 4.989906 3.181062 3.140455 2.476057 13 C 4.571881 4.351941 2.606593 3.134023 2.384498 14 H 5.374806 4.995787 3.619693 4.109577 2.724259 15 H 4.489947 4.686965 2.361799 3.464621 3.381564 16 H 5.121535 5.079027 2.849708 2.884253 3.159129 17 H 6.368040 6.052339 4.164946 4.226906 3.301103 18 H 5.285127 4.541963 3.814104 2.647544 2.197859 19 H 6.357790 5.431415 4.789930 3.979639 2.196886 20 H 4.234575 2.868059 3.738088 2.523935 1.097033 21 H 5.220662 4.021444 4.290782 3.685513 1.098281 22 H 3.927274 2.827304 3.928747 3.838547 2.583981 23 H 4.249071 3.838139 3.623039 4.257305 3.260212 24 H 2.475281 3.065727 2.717176 3.821906 4.391747 25 H 2.694091 2.479462 3.850309 4.272476 4.445553 11 12 13 14 15 11 C 0.000000 12 C 1.558688 0.000000 13 C 2.462160 1.542050 0.000000 14 H 2.920468 2.176211 1.098956 0.000000 15 H 3.416244 2.215372 1.096836 1.766446 0.000000 16 H 2.193551 1.096351 2.178328 3.051474 2.429958 17 H 2.222925 1.095306 2.203049 2.414503 2.738845 18 H 1.095555 2.198156 3.258280 3.906942 4.059985 19 H 1.095314 2.214592 3.180825 3.319809 4.183672 20 H 2.220496 3.382042 3.368088 3.787422 4.272428 21 H 2.184377 3.040613 2.771983 2.662233 3.822709 22 H 4.069558 4.433436 3.373225 3.355614 3.970071 23 H 4.365640 4.100372 2.654021 2.438897 2.895747 24 H 5.397217 4.993069 3.676635 4.106195 3.382010 25 H 5.787365 5.835142 4.606282 4.887408 4.677664 16 17 18 19 20 16 H 0.000000 17 H 1.757331 0.000000 18 H 2.327784 2.897183 0.000000 19 H 2.975135 2.392869 1.754398 0.000000 20 H 3.866580 4.261453 2.407859 2.809152 0.000000 21 H 3.933785 3.608415 3.026493 2.358282 1.761656 22 H 5.079840 5.208429 4.717304 4.626945 2.747308 23 H 4.735844 4.711611 5.174524 4.959492 3.879129 24 H 5.125902 5.843911 5.832754 6.307139 4.671792 25 H 6.125555 6.739851 6.196418 6.598740 4.408102 21 22 23 24 25 21 H 0.000000 22 H 2.410920 0.000000 23 H 3.124704 1.759782 0.000000 24 H 4.786085 3.049778 2.426018 0.000000 25 H 4.665547 2.413731 2.743082 1.765999 0.000000 Stoichiometry C9H16 Framework group C1[X(C9H16)] Deg. of freedom 69 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 2.483835 0.450714 -0.015015 2 6 0 1.226586 1.036438 0.658390 3 6 0 0.006168 0.230836 0.109344 4 6 0 0.647041 -0.924365 -0.728032 5 6 0 2.106228 -1.018750 -0.252503 6 1 0 2.759528 -1.529158 -0.969214 7 1 0 2.162463 -1.574885 0.693644 8 1 0 0.632196 -0.663811 -1.795256 9 1 0 0.105252 -1.871556 -0.624443 10 6 0 -0.917271 -0.322230 1.222925 11 6 0 -2.267625 -0.640923 0.532697 12 6 0 -2.265877 0.180808 -0.791789 13 6 0 -1.000663 1.059341 -0.718760 14 1 0 -1.224467 1.991667 -0.181745 15 1 0 -0.614351 1.340254 -1.706130 16 1 0 -2.208909 -0.492632 -1.655048 17 1 0 -3.176285 0.776383 -0.918846 18 1 0 -2.362195 -1.711852 0.321965 19 1 0 -3.113005 -0.376527 1.177010 20 1 0 -0.482583 -1.190372 1.733667 21 1 0 -1.059701 0.454852 1.985866 22 1 0 1.297099 0.902541 1.745859 23 1 0 1.119636 2.112723 0.480633 24 1 0 2.664897 0.944291 -0.979674 25 1 0 3.389893 0.576863 0.588169 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2024848 1.1582469 1.1243313 Standard basis: 6-31G(d) (6D, 7F) There are 167 symmetry adapted cartesian basis functions of A symmetry. There are 167 symmetry adapted basis functions of A symmetry. 167 basis functions, 316 primitive gaussians, 167 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 486.0843438312 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 167 RedAO= T EigKep= 2.66D-03 NBF= 167 NBsUse= 167 1.00D-06 EigRej= -1.00D+00 NBFU= 167 Lowest energy guess from the checkpoint file: "/tmp/webmo-5066/201050/Gau-10360.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999663 -0.025709 -0.003403 -0.000748 Ang= -2.97 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999807 0.019428 0.002872 0.000722 Ang= 2.25 deg. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -352.598795846 A.U. after 8 cycles NFock= 8 Conv=0.73D-08 -V/T= 2.0101 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 0.000099911 -0.000210361 0.000085284 2 6 -0.000104879 0.000083018 0.000029548 3 6 -0.000084973 -0.000141285 -0.000081428 4 6 0.000027262 0.000062704 -0.000107895 5 6 -0.000114083 0.000134948 0.000139335 6 1 0.000019115 0.000024186 -0.000050458 7 1 -0.000033403 -0.000022404 0.000033432 8 1 0.000052534 -0.000056093 -0.000025680 9 1 0.000074357 -0.000008483 0.000000303 10 6 0.000049181 -0.000005914 -0.000007538 11 6 -0.000047291 0.000022218 -0.000035463 12 6 0.000013203 -0.000080967 0.000031747 13 6 0.000051696 0.000135733 0.000074385 14 1 0.000037485 -0.000014246 0.000022674 15 1 0.000002244 -0.000014175 -0.000022832 16 1 0.000046876 -0.000020605 -0.000008052 17 1 0.000006629 0.000012794 0.000013422 18 1 0.000013752 -0.000011121 -0.000039966 19 1 0.000016021 0.000017074 0.000006908 20 1 -0.000016263 0.000012770 -0.000081676 21 1 -0.000044490 0.000012620 0.000011975 22 1 0.000007933 -0.000032461 -0.000026458 23 1 -0.000085755 0.000023596 0.000029760 24 1 0.000057973 0.000068538 0.000001468 25 1 -0.000045036 0.000007914 0.000007206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000210361 RMS 0.000060984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000106876 RMS 0.000035810 Search for a local minimum. Step number 14 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 6 7 8 9 10 11 12 5 13 14 ITU= 0 -1 0 -1 1 -1 -1 -1 -1 -1 1 1 1 0 Eigenvalues --- 0.00023 0.00026 0.00455 0.00611 0.01894 Eigenvalues --- 0.01993 0.02108 0.02203 0.03782 0.03949 Eigenvalues --- 0.04151 0.04376 0.04599 0.04762 0.04915 Eigenvalues --- 0.04994 0.05085 0.05170 0.05375 0.05553 Eigenvalues --- 0.05575 0.05642 0.05796 0.06481 0.06798 Eigenvalues --- 0.06966 0.07051 0.07095 0.07129 0.07273 Eigenvalues --- 0.07418 0.07620 0.08679 0.08825 0.08885 Eigenvalues --- 0.09883 0.10398 0.11134 0.11548 0.12472 Eigenvalues --- 0.19465 0.20384 0.21295 0.23199 0.26042 Eigenvalues --- 0.26455 0.26614 0.27462 0.28217 0.28475 Eigenvalues --- 0.28777 0.30140 0.30930 0.31592 0.31863 Eigenvalues --- 0.31924 0.31932 0.31941 0.31957 0.31962 Eigenvalues --- 0.31968 0.31996 0.32030 0.32047 0.32088 Eigenvalues --- 0.32245 0.33000 0.33165 0.35294 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 RFO step: Lambda=-6.77124929D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.66887 0.33113 Iteration 1 RMS(Cart)= 0.01378241 RMS(Int)= 0.00009856 Iteration 2 RMS(Cart)= 0.00011891 RMS(Int)= 0.00004285 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004285 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91363 -0.00008 0.00145 -0.00030 0.00113 2.91475 R2 2.90201 -0.00001 0.00029 -0.00021 0.00001 2.90202 R3 2.07609 -0.00006 -0.00001 -0.00020 -0.00021 2.07588 R4 2.07068 0.00004 -0.00008 0.00012 0.00004 2.07072 R5 2.95177 0.00007 0.00110 -0.00001 0.00116 2.95292 R6 2.07482 -0.00004 -0.00023 -0.00004 -0.00028 2.07455 R7 2.07132 0.00002 -0.00006 0.00009 0.00003 2.07135 R8 2.95572 0.00008 -0.00194 0.00048 -0.00141 2.95431 R9 2.92675 -0.00008 0.00048 -0.00032 0.00015 2.92690 R10 2.91893 0.00003 -0.00046 0.00008 -0.00039 2.91854 R11 2.90567 -0.00001 -0.00084 0.00009 -0.00078 2.90489 R12 2.07619 0.00008 0.00015 0.00016 0.00031 2.07650 R13 2.07133 0.00006 -0.00003 0.00017 0.00014 2.07147 R14 2.07095 0.00006 -0.00005 0.00014 0.00009 2.07103 R15 2.07667 -0.00001 0.00003 -0.00007 -0.00004 2.07663 R16 2.92843 0.00001 -0.00002 -0.00008 -0.00010 2.92833 R17 2.07309 0.00004 0.00004 0.00004 0.00008 2.07317 R18 2.07545 0.00004 -0.00004 0.00011 0.00007 2.07552 R19 2.94549 0.00004 -0.00011 0.00012 0.00002 2.94551 R20 2.07030 0.00001 -0.00003 0.00005 0.00003 2.07033 R21 2.06984 0.00001 -0.00001 0.00003 0.00001 2.06986 R22 2.91405 0.00000 -0.00003 0.00009 0.00006 2.91412 R23 2.07180 0.00004 -0.00007 0.00007 0.00000 2.07180 R24 2.06983 0.00001 -0.00001 0.00003 0.00002 2.06985 R25 2.07673 0.00000 0.00002 0.00002 0.00003 2.07676 R26 2.07272 0.00003 0.00000 0.00005 0.00005 2.07277 A1 1.80344 0.00003 0.00172 -0.00021 0.00161 1.80505 A2 1.92540 0.00007 -0.00023 0.00001 -0.00024 1.92516 A3 1.97154 -0.00006 -0.00032 0.00006 -0.00030 1.97124 A4 1.91201 -0.00003 -0.00056 -0.00053 -0.00111 1.91090 A5 1.98080 -0.00002 -0.00003 0.00013 0.00006 1.98086 A6 1.87062 0.00002 -0.00056 0.00049 -0.00006 1.87056 A7 1.86258 -0.00007 0.00083 -0.00026 0.00084 1.86342 A8 1.91123 -0.00002 0.00182 -0.00032 0.00143 1.91265 A9 1.96249 0.00004 -0.00204 0.00026 -0.00186 1.96063 A10 1.91285 0.00005 0.00058 0.00000 0.00052 1.91338 A11 1.95324 0.00003 -0.00056 0.00015 -0.00050 1.95274 A12 1.86151 -0.00003 -0.00054 0.00016 -0.00034 1.86118 A13 1.82241 0.00005 -0.00070 -0.00002 -0.00057 1.82184 A14 1.97936 -0.00001 -0.00029 0.00003 -0.00030 1.97906 A15 2.00544 -0.00001 0.00076 -0.00016 0.00056 2.00600 A16 1.94496 -0.00008 -0.00167 -0.00036 -0.00208 1.94288 A17 1.95650 0.00003 0.00188 0.00027 0.00209 1.95859 A18 1.76030 0.00001 0.00002 0.00022 0.00028 1.76058 A19 1.84274 -0.00010 -0.00215 -0.00002 -0.00193 1.84081 A20 1.91703 0.00005 -0.00009 -0.00003 -0.00016 1.91687 A21 1.96612 0.00001 0.00078 -0.00005 0.00064 1.96677 A22 1.90476 0.00006 -0.00046 0.00022 -0.00030 1.90446 A23 1.96796 0.00003 0.00115 0.00006 0.00113 1.96909 A24 1.86508 -0.00004 0.00070 -0.00017 0.00057 1.86565 A25 1.79511 0.00002 -0.00120 -0.00003 -0.00116 1.79395 A26 1.98255 0.00001 -0.00015 0.00013 -0.00006 1.98249 A27 1.91614 -0.00002 0.00079 -0.00017 0.00061 1.91675 A28 1.97366 -0.00005 0.00055 -0.00005 0.00047 1.97413 A29 1.92399 0.00003 -0.00015 0.00000 -0.00015 1.92383 A30 1.87221 0.00001 0.00015 0.00011 0.00027 1.87247 A31 1.84704 0.00000 0.00005 -0.00012 -0.00009 1.84695 A32 1.96177 -0.00006 0.00058 -0.00030 0.00029 1.96206 A33 1.90089 0.00001 -0.00010 -0.00006 -0.00016 1.90073 A34 1.97132 0.00005 -0.00020 0.00003 -0.00016 1.97116 A35 1.91975 0.00000 -0.00007 0.00033 0.00027 1.92002 A36 1.86282 0.00000 -0.00028 0.00013 -0.00015 1.86267 A37 1.84324 0.00003 0.00005 0.00016 0.00021 1.84345 A38 1.94113 0.00001 0.00017 -0.00023 -0.00006 1.94107 A39 1.94003 -0.00002 -0.00025 0.00025 0.00000 1.94003 A40 1.93049 -0.00003 0.00016 -0.00043 -0.00028 1.93022 A41 1.95354 0.00000 -0.00007 0.00021 0.00015 1.95369 A42 1.85718 0.00001 -0.00006 0.00003 -0.00003 1.85715 A43 1.83488 -0.00006 0.00008 0.00005 0.00014 1.83502 A44 1.92336 0.00000 0.00010 0.00001 0.00011 1.92347 A45 1.96525 0.00003 -0.00006 -0.00016 -0.00022 1.96503 A46 1.92262 0.00001 0.00001 0.00026 0.00027 1.92289 A47 1.95809 0.00003 0.00000 -0.00020 -0.00020 1.95788 A48 1.86069 -0.00002 -0.00013 0.00005 -0.00007 1.86062 A49 1.82824 0.00004 0.00051 0.00044 0.00092 1.82917 A50 1.90267 -0.00001 -0.00029 0.00009 -0.00019 1.90248 A51 1.97187 0.00000 -0.00024 -0.00018 -0.00041 1.97146 A52 1.91706 -0.00002 -0.00014 -0.00012 -0.00025 1.91681 A53 1.97388 -0.00002 0.00016 -0.00009 0.00007 1.97395 A54 1.86956 0.00001 -0.00002 -0.00013 -0.00015 1.86941 D1 -0.52526 -0.00005 0.01782 -0.00234 0.01546 -0.50979 D2 1.54385 -0.00004 0.01998 -0.00266 0.01733 1.56118 D3 -2.67321 -0.00007 0.01922 -0.00251 0.01668 -2.65653 D4 1.51728 -0.00003 0.01799 -0.00306 0.01494 1.53222 D5 -2.69680 -0.00002 0.02015 -0.00338 0.01680 -2.68000 D6 -0.63068 -0.00005 0.01939 -0.00323 0.01615 -0.61452 D7 -2.67277 0.00000 0.01690 -0.00239 0.01450 -2.65827 D8 -0.60366 0.00001 0.01906 -0.00271 0.01636 -0.58730 D9 1.46246 -0.00002 0.01831 -0.00256 0.01571 1.47817 D10 0.71978 0.00011 -0.00327 0.00106 -0.00218 0.71760 D11 2.85917 0.00007 -0.00347 0.00105 -0.00241 2.85676 D12 -1.32803 0.00007 -0.00282 0.00115 -0.00166 -1.32969 D13 -1.33217 0.00002 -0.00365 0.00140 -0.00225 -1.33441 D14 0.80722 -0.00001 -0.00386 0.00139 -0.00248 0.80475 D15 2.90321 -0.00001 -0.00321 0.00149 -0.00173 2.90148 D16 2.86114 0.00004 -0.00253 0.00106 -0.00143 2.85971 D17 -1.28266 0.00000 -0.00273 0.00105 -0.00166 -1.28432 D18 0.81334 0.00000 -0.00208 0.00116 -0.00092 0.81241 D19 0.12674 0.00001 -0.02496 0.00269 -0.02227 0.10447 D20 2.24734 -0.00006 -0.02763 0.00225 -0.02538 2.22196 D21 -2.02355 -0.00007 -0.02728 0.00245 -0.02484 -2.04839 D22 -1.94130 0.00005 -0.02792 0.00322 -0.02473 -1.96603 D23 0.17929 -0.00002 -0.03060 0.00278 -0.02783 0.15146 D24 2.19159 -0.00002 -0.03024 0.00298 -0.02730 2.16429 D25 2.28046 0.00004 -0.02728 0.00292 -0.02434 2.25612 D26 -1.88213 -0.00003 -0.02996 0.00249 -0.02744 -1.90957 D27 0.13016 -0.00004 -0.02961 0.00269 -0.02690 0.10326 D28 0.32061 0.00002 0.02299 -0.00211 0.02088 0.34149 D29 -1.73085 -0.00002 0.02475 -0.00234 0.02238 -1.70847 D30 2.47555 -0.00001 0.02342 -0.00208 0.02136 2.49690 D31 -1.82258 0.00004 0.02470 -0.00193 0.02277 -1.79981 D32 2.40915 0.00001 0.02646 -0.00217 0.02426 2.43341 D33 0.33236 0.00002 0.02513 -0.00191 0.02324 0.35561 D34 2.50233 0.00006 0.02458 -0.00215 0.02244 2.52477 D35 0.45088 0.00003 0.02634 -0.00239 0.02394 0.47481 D36 -1.62591 0.00004 0.02501 -0.00212 0.02291 -1.60300 D37 2.81102 -0.00003 0.00036 0.00025 0.00055 2.81157 D38 -1.31277 0.00000 0.00051 0.00002 0.00047 -1.31230 D39 0.74775 -0.00003 0.00046 -0.00004 0.00036 0.74812 D40 -1.42174 -0.00003 -0.00188 0.00000 -0.00182 -1.42355 D41 0.73766 0.00000 -0.00173 -0.00023 -0.00190 0.73576 D42 2.79819 -0.00003 -0.00178 -0.00029 -0.00201 2.79618 D43 0.65755 -0.00002 -0.00043 0.00028 -0.00015 0.65740 D44 2.81694 0.00001 -0.00027 0.00005 -0.00023 2.81671 D45 -1.40572 -0.00002 -0.00033 -0.00001 -0.00033 -1.40605 D46 -2.86719 0.00002 0.00084 0.00103 0.00192 -2.86527 D47 -0.81621 0.00002 0.00081 0.00116 0.00203 -0.81419 D48 1.26015 0.00002 0.00044 0.00095 0.00145 1.26159 D49 1.33911 -0.00007 -0.00021 0.00096 0.00069 1.33980 D50 -2.89310 -0.00007 -0.00024 0.00109 0.00079 -2.89231 D51 -0.81674 -0.00007 -0.00061 0.00088 0.00021 -0.81652 D52 -0.73183 0.00001 0.00090 0.00113 0.00203 -0.72979 D53 1.31915 0.00001 0.00088 0.00126 0.00214 1.32129 D54 -2.88767 0.00001 0.00050 0.00105 0.00156 -2.88612 D55 -0.64841 -0.00004 -0.01257 0.00074 -0.01187 -0.66028 D56 -2.79376 -0.00004 -0.01191 0.00063 -0.01130 -2.80506 D57 1.39382 -0.00003 -0.01236 0.00053 -0.01185 1.38198 D58 1.41129 -0.00001 -0.01406 0.00081 -0.01325 1.39804 D59 -0.73406 -0.00001 -0.01339 0.00070 -0.01268 -0.74674 D60 -2.82966 -0.00001 -0.01385 0.00059 -0.01323 -2.84289 D61 -2.80219 0.00000 -0.01277 0.00078 -0.01203 -2.81422 D62 1.33565 0.00000 -0.01211 0.00067 -0.01146 1.32419 D63 -0.75995 0.00000 -0.01256 0.00057 -0.01201 -0.77196 D64 -0.34084 -0.00001 -0.00026 -0.00166 -0.00190 -0.34275 D65 1.75415 -0.00003 0.00006 -0.00221 -0.00214 1.75201 D66 -2.46307 -0.00002 -0.00007 -0.00215 -0.00222 -2.46529 D67 -2.49422 0.00003 -0.00090 -0.00121 -0.00211 -2.49633 D68 -0.39922 0.00002 -0.00058 -0.00176 -0.00234 -0.40157 D69 1.66673 0.00002 -0.00071 -0.00171 -0.00242 1.66431 D70 1.70982 0.00000 -0.00038 -0.00162 -0.00200 1.70781 D71 -2.47837 -0.00002 -0.00006 -0.00218 -0.00224 -2.48061 D72 -0.41241 -0.00001 -0.00019 -0.00212 -0.00232 -0.41473 D73 -0.11625 0.00002 0.00089 0.00236 0.00325 -0.11301 D74 1.95506 0.00001 0.00100 0.00269 0.00370 1.95875 D75 -2.25315 0.00001 0.00088 0.00266 0.00353 -2.24962 D76 -2.21822 0.00001 0.00057 0.00277 0.00334 -2.21488 D77 -0.14691 0.00000 0.00068 0.00311 0.00379 -0.14312 D78 1.92806 0.00000 0.00055 0.00308 0.00363 1.93169 D79 1.99722 0.00002 0.00058 0.00289 0.00347 2.00069 D80 -2.21465 0.00001 0.00070 0.00322 0.00392 -2.21074 D81 -0.13968 0.00001 0.00057 0.00319 0.00376 -0.13592 D82 0.53291 -0.00004 -0.00100 -0.00226 -0.00326 0.52964 D83 -1.50821 -0.00004 -0.00087 -0.00254 -0.00342 -1.51163 D84 2.68746 -0.00002 -0.00085 -0.00224 -0.00309 2.68437 D85 -1.53890 -0.00002 -0.00117 -0.00243 -0.00361 -1.54251 D86 2.70317 -0.00002 -0.00105 -0.00271 -0.00376 2.69941 D87 0.61565 0.00000 -0.00102 -0.00241 -0.00344 0.61222 D88 2.67443 -0.00002 -0.00102 -0.00254 -0.00356 2.67087 D89 0.63331 -0.00002 -0.00090 -0.00282 -0.00371 0.62960 D90 -1.45420 -0.00001 -0.00088 -0.00251 -0.00339 -1.45759 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.051464 0.001800 NO RMS Displacement 0.013785 0.001200 NO Predicted change in Energy=-2.973431D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037759 0.082095 -0.021755 2 6 0 -0.015220 -0.068117 1.513168 3 6 0 1.486182 -0.049755 1.945877 4 6 0 2.265924 0.270357 0.629212 5 6 0 1.230204 0.895902 -0.318928 6 1 0 1.535454 0.863699 -1.371010 7 1 0 1.065396 1.950805 -0.058912 8 1 0 2.644798 -0.660409 0.184726 9 1 0 3.133445 0.918679 0.798576 10 6 0 1.795095 0.991095 3.050473 11 6 0 3.140663 0.551437 3.680889 12 6 0 3.310505 -0.951015 3.302303 13 6 0 1.985507 -1.346612 2.619732 14 1 0 1.254608 -1.660106 3.378186 15 1 0 2.096512 -2.179617 1.914833 16 1 0 4.146801 -1.073387 2.604008 17 1 0 3.532695 -1.581070 4.170277 18 1 0 3.974519 1.144217 3.289011 19 1 0 3.136877 0.702173 4.765782 20 1 0 1.819353 2.017307 2.663341 21 1 0 0.997605 0.956677 3.804883 22 1 0 -0.542050 0.777874 1.973516 23 1 0 -0.526470 -0.977192 1.850305 24 1 0 0.037939 -0.902827 -0.502294 25 1 0 -0.955619 0.552824 -0.391461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542420 0.000000 3 C 2.492260 1.562621 0.000000 4 C 2.401283 2.469729 1.563354 0.000000 5 C 1.535684 2.415986 2.467617 1.537203 0.000000 6 H 2.215038 3.404608 3.440722 2.210550 1.095944 7 H 2.170348 2.777627 2.863299 2.176853 1.098904 8 H 2.791067 3.031709 2.194753 1.098835 2.162602 9 H 3.380732 3.376166 2.228820 1.096174 2.207184 10 C 3.691101 2.600476 1.548847 2.569757 3.417752 11 C 4.902267 3.878461 2.471640 3.186990 4.446014 12 C 4.829861 3.878268 2.445469 3.119025 4.566407 13 C 3.621086 2.619531 1.544423 2.579805 3.772939 14 H 4.032999 2.761374 2.167571 3.508035 4.494710 15 H 3.663445 3.013168 2.215802 2.771984 3.898589 16 H 5.073492 4.418475 2.925723 3.040258 4.574734 17 H 5.752165 4.683691 3.388377 4.191853 5.620482 18 H 5.309204 4.532260 3.069429 3.279856 4.539840 19 H 5.777830 4.594405 3.352917 4.249263 5.433894 20 H 3.795215 3.006252 2.213256 2.718261 3.240150 21 H 4.059561 2.707024 2.169682 3.487773 4.130813 22 H 2.172447 1.097802 2.190766 3.154274 2.900019 23 H 2.205796 1.096110 2.218117 3.293162 3.361541 24 H 1.098508 2.182121 2.969626 2.760541 2.165766 25 H 1.095780 2.213036 3.433459 3.391150 2.213771 6 7 8 9 10 6 H 0.000000 7 H 1.767585 0.000000 8 H 2.444149 3.061423 0.000000 9 H 2.695125 2.465238 1.763265 0.000000 10 C 4.430932 3.334934 3.414962 2.620586 0.000000 11 C 5.309980 4.500120 3.733310 2.905623 1.549606 12 C 5.318257 4.975826 3.201079 3.129817 2.476222 13 C 4.584108 4.346803 2.614343 3.125046 2.384673 14 H 5.385474 4.988800 3.623563 4.102992 2.725506 15 H 4.513682 4.692469 2.366829 3.452636 3.381412 16 H 5.135388 5.072667 2.877411 2.873117 3.161003 17 H 6.377439 6.037197 4.185761 4.216220 3.299886 18 H 5.267212 4.508012 3.829022 2.638283 2.197780 19 H 6.344357 5.397017 4.804669 3.973111 2.196847 20 H 4.205639 2.825515 3.740996 2.532029 1.097075 21 H 5.204594 3.990213 4.293454 3.687972 1.098320 22 H 3.938178 2.844365 3.927394 3.861291 2.582159 23 H 4.244677 3.840874 3.596032 4.253873 3.271731 24 H 2.473425 3.065203 2.706746 3.819987 4.392800 25 H 2.694737 2.479806 3.842775 4.274398 4.427801 11 12 13 14 15 11 C 0.000000 12 C 1.558696 0.000000 13 C 2.462322 1.542084 0.000000 14 H 2.922286 2.176070 1.098974 0.000000 15 H 3.415825 2.215472 1.096861 1.766380 0.000000 16 H 2.193636 1.096349 2.178553 3.050962 2.429484 17 H 2.222786 1.095316 2.202942 2.413159 2.740056 18 H 1.095569 2.197973 3.257043 3.907696 4.057480 19 H 1.095322 2.214711 3.182562 3.323961 4.185091 20 H 2.220370 3.382713 3.368302 3.788576 4.272149 21 H 2.184558 3.039964 2.772305 2.663771 3.823118 22 H 4.065559 4.426840 3.364458 3.338386 3.963863 23 H 4.374427 4.102605 2.653021 2.443979 2.886179 24 H 5.407476 5.018662 3.706347 4.136651 3.422049 25 H 5.776120 5.839969 4.617938 4.898204 4.701141 16 17 18 19 20 16 H 0.000000 17 H 1.757289 0.000000 18 H 2.327375 2.898107 0.000000 19 H 2.974194 2.392593 1.754395 0.000000 20 H 3.869487 4.260836 2.408005 2.808150 0.000000 21 H 3.934552 3.605601 3.027096 2.358936 1.761626 22 H 5.080355 5.195567 4.718487 4.619197 2.754682 23 H 4.734637 4.714209 5.179686 4.973971 3.889851 24 H 5.153732 5.874202 5.836183 6.319182 4.660672 25 H 6.136130 6.745956 6.180766 6.585437 4.379154 21 22 23 24 25 21 H 0.000000 22 H 2.399253 0.000000 23 H 3.143729 1.759454 0.000000 24 H 4.788579 3.048078 2.420498 0.000000 25 H 4.646234 2.411390 2.747841 1.765888 0.000000 Stoichiometry C9H16 Framework group C1[X(C9H16)] Deg. of freedom 69 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 2.487359 0.443604 -0.002465 2 6 0 1.227298 1.035435 0.661647 3 6 0 0.006296 0.234043 0.106030 4 6 0 0.647225 -0.904770 -0.752101 5 6 0 2.099691 -1.019497 -0.262026 6 1 0 2.756397 -1.526819 -0.977885 7 1 0 2.139875 -1.587952 0.677566 8 1 0 0.646902 -0.617439 -1.812704 9 1 0 0.097608 -1.850305 -0.678057 10 6 0 -0.906854 -0.343205 1.215927 11 6 0 -2.260248 -0.656294 0.529212 12 6 0 -2.272935 0.190788 -0.779155 13 6 0 -1.009776 1.071869 -0.700747 14 1 0 -1.232707 1.994518 -0.146884 15 1 0 -0.631503 1.370406 -1.686084 16 1 0 -2.222214 -0.465653 -1.655793 17 1 0 -3.186198 0.785945 -0.886181 18 1 0 -2.350104 -1.723462 0.298238 19 1 0 -3.102474 -0.409612 1.184600 20 1 0 -0.464758 -1.218171 1.708430 21 1 0 -1.047565 0.419635 1.993476 22 1 0 1.289337 0.905434 1.749958 23 1 0 1.126774 2.111595 0.479356 24 1 0 2.685381 0.945517 -0.959329 25 1 0 3.386910 0.554528 0.613358 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2023112 1.1594678 1.1238298 Standard basis: 6-31G(d) (6D, 7F) There are 167 symmetry adapted cartesian basis functions of A symmetry. There are 167 symmetry adapted basis functions of A symmetry. 167 basis functions, 316 primitive gaussians, 167 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 486.1078844383 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 167 RedAO= T EigKep= 2.65D-03 NBF= 167 NBsUse= 167 1.00D-06 EigRej= -1.00D+00 NBFU= 167 Initial guess from the checkpoint file: "/tmp/webmo-5066/201050/Gau-10360.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 -0.007428 -0.000949 -0.000271 Ang= -0.86 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -352.598800791 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0101 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 0.000073578 -0.000141075 0.000063463 2 6 -0.000070418 0.000044813 0.000018750 3 6 -0.000069525 -0.000055910 -0.000098584 4 6 0.000063118 -0.000021989 -0.000105194 5 6 -0.000045072 0.000108169 0.000126711 6 1 0.000002686 0.000020850 -0.000024696 7 1 -0.000010933 0.000002446 0.000011453 8 1 0.000019086 -0.000001162 -0.000014461 9 1 0.000029895 -0.000024083 -0.000010864 10 6 0.000032192 -0.000026278 0.000031269 11 6 -0.000031509 0.000049756 0.000001898 12 6 0.000029008 -0.000061690 -0.000016633 13 6 0.000021272 0.000085638 0.000045730 14 1 0.000030155 -0.000001188 0.000009941 15 1 -0.000001802 -0.000011395 -0.000016308 16 1 0.000017853 -0.000013388 0.000004096 17 1 0.000000593 0.000012815 0.000006111 18 1 0.000000419 0.000002747 -0.000031644 19 1 0.000018243 0.000004952 -0.000004636 20 1 -0.000007858 0.000012351 -0.000039899 21 1 0.000000215 0.000014896 0.000018028 22 1 -0.000002160 -0.000026501 0.000001186 23 1 -0.000066440 0.000031139 0.000033869 24 1 -0.000008648 0.000006976 -0.000011762 25 1 -0.000023949 -0.000012887 0.000002178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000141075 RMS 0.000042930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000080289 RMS 0.000021915 Search for a local minimum. Step number 15 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 5 13 14 15 DE= -4.95D-06 DEPred=-2.97D-06 R= 1.66D+00 TightC=F SS= 1.41D+00 RLast= 1.21D-01 DXNew= 8.4090D-02 3.6274D-01 Trust test= 1.66D+00 RLast= 1.21D-01 DXMaxT set to 8.41D-02 ITU= 1 0 -1 0 -1 1 -1 -1 -1 -1 -1 1 1 1 0 Eigenvalues --- 0.00007 0.00027 0.00448 0.00477 0.01835 Eigenvalues --- 0.01982 0.02012 0.02158 0.03576 0.03941 Eigenvalues --- 0.04184 0.04354 0.04646 0.04845 0.04905 Eigenvalues --- 0.04978 0.05079 0.05195 0.05308 0.05546 Eigenvalues --- 0.05574 0.05640 0.05776 0.06388 0.06781 Eigenvalues --- 0.06956 0.07020 0.07090 0.07137 0.07278 Eigenvalues --- 0.07314 0.07564 0.08630 0.08783 0.08928 Eigenvalues --- 0.09679 0.09954 0.11123 0.11469 0.11754 Eigenvalues --- 0.19257 0.20084 0.21128 0.23952 0.24845 Eigenvalues --- 0.26427 0.26454 0.27022 0.28320 0.28438 Eigenvalues --- 0.28891 0.30220 0.30826 0.31461 0.31853 Eigenvalues --- 0.31906 0.31930 0.31941 0.31958 0.31964 Eigenvalues --- 0.31980 0.31995 0.32010 0.32049 0.32093 Eigenvalues --- 0.32119 0.32743 0.32916 0.34463 Eigenvalue 1 is 6.53D-05 Eigenvector: D23 D24 D26 D27 D22 1 0.21931 0.21572 0.21359 0.21000 0.20397 D25 D20 D21 D35 D32 1 0.19825 0.19673 0.19314 -0.19288 -0.19269 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 RFO step: Lambda=-3.47812489D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.75735 -0.85418 0.09683 Iteration 1 RMS(Cart)= 0.01357500 RMS(Int)= 0.00008689 Iteration 2 RMS(Cart)= 0.00011337 RMS(Int)= 0.00001965 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001965 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91475 -0.00004 0.00127 -0.00020 0.00109 2.91584 R2 2.90202 0.00004 0.00009 0.00016 0.00029 2.90231 R3 2.07588 0.00000 -0.00017 0.00009 -0.00008 2.07580 R4 2.07072 0.00001 0.00001 -0.00001 0.00000 2.07073 R5 2.95292 0.00005 0.00120 -0.00001 0.00116 2.95409 R6 2.07455 -0.00002 -0.00028 0.00001 -0.00026 2.07428 R7 2.07135 0.00001 0.00000 0.00002 0.00002 2.07137 R8 2.95431 0.00007 -0.00163 0.00048 -0.00118 2.95313 R9 2.92690 0.00000 0.00025 0.00006 0.00032 2.92722 R10 2.91854 0.00000 -0.00043 -0.00007 -0.00050 2.91804 R11 2.90489 -0.00003 -0.00084 -0.00004 -0.00086 2.90403 R12 2.07650 0.00001 0.00028 -0.00010 0.00018 2.07667 R13 2.07147 0.00001 0.00010 -0.00003 0.00007 2.07153 R14 2.07103 0.00003 0.00005 0.00002 0.00007 2.07111 R15 2.07663 0.00001 -0.00003 0.00003 0.00001 2.07664 R16 2.92833 -0.00002 -0.00008 -0.00034 -0.00042 2.92791 R17 2.07317 0.00002 0.00007 0.00002 0.00009 2.07326 R18 2.07552 0.00002 0.00005 0.00001 0.00005 2.07558 R19 2.94551 0.00005 -0.00002 0.00028 0.00025 2.94576 R20 2.07033 0.00000 0.00001 0.00002 0.00003 2.07035 R21 2.06986 0.00000 0.00001 -0.00003 -0.00002 2.06984 R22 2.91412 0.00000 0.00004 0.00023 0.00026 2.91438 R23 2.07180 0.00000 -0.00002 -0.00009 -0.00011 2.07169 R24 2.06985 0.00000 0.00001 0.00001 0.00002 2.06987 R25 2.07676 -0.00001 0.00003 -0.00007 -0.00004 2.07672 R26 2.07277 0.00002 0.00003 0.00003 0.00006 2.07283 A1 1.80505 0.00001 0.00172 -0.00039 0.00129 1.80634 A2 1.92516 0.00004 -0.00025 0.00008 -0.00015 1.92501 A3 1.97124 -0.00004 -0.00032 0.00005 -0.00025 1.97099 A4 1.91090 0.00000 -0.00100 0.00033 -0.00066 1.91024 A5 1.98086 -0.00001 0.00004 0.00005 0.00010 1.98096 A6 1.87056 -0.00001 -0.00021 -0.00012 -0.00033 1.87023 A7 1.86342 -0.00005 0.00088 -0.00043 0.00033 1.86375 A8 1.91265 0.00000 0.00161 0.00003 0.00168 1.91433 A9 1.96063 0.00002 -0.00201 0.00039 -0.00158 1.95905 A10 1.91338 0.00003 0.00057 0.00002 0.00062 1.91399 A11 1.95274 0.00003 -0.00054 0.00022 -0.00028 1.95246 A12 1.86118 -0.00003 -0.00041 -0.00023 -0.00067 1.86051 A13 1.82184 0.00004 -0.00064 0.00020 -0.00051 1.82133 A14 1.97906 -0.00001 -0.00031 0.00014 -0.00015 1.97891 A15 2.00600 0.00000 0.00065 -0.00014 0.00053 2.00653 A16 1.94288 -0.00004 -0.00206 0.00049 -0.00156 1.94133 A17 1.95859 0.00001 0.00214 -0.00034 0.00182 1.96042 A18 1.76058 0.00000 0.00022 -0.00034 -0.00014 1.76043 A19 1.84081 -0.00007 -0.00209 -0.00024 -0.00245 1.83836 A20 1.91687 0.00004 -0.00015 0.00021 0.00009 1.91696 A21 1.96677 0.00001 0.00072 0.00003 0.00079 1.96756 A22 1.90446 0.00004 -0.00036 0.00021 -0.00012 1.90434 A23 1.96909 0.00002 0.00119 0.00002 0.00125 1.97034 A24 1.86565 -0.00003 0.00063 -0.00020 0.00041 1.86606 A25 1.79395 0.00002 -0.00123 -0.00009 -0.00136 1.79259 A26 1.98249 0.00000 -0.00009 0.00001 -0.00006 1.98243 A27 1.91675 0.00000 0.00069 0.00025 0.00094 1.91770 A28 1.97413 -0.00003 0.00052 -0.00013 0.00040 1.97454 A29 1.92383 0.00002 -0.00016 0.00014 -0.00002 1.92381 A30 1.87247 0.00000 0.00025 -0.00015 0.00009 1.87257 A31 1.84695 0.00001 -0.00005 -0.00016 -0.00021 1.84674 A32 1.96206 -0.00003 0.00039 0.00001 0.00039 1.96245 A33 1.90073 0.00001 -0.00015 0.00024 0.00009 1.90082 A34 1.97116 0.00002 -0.00018 -0.00005 -0.00023 1.97094 A35 1.92002 -0.00001 0.00018 -0.00008 0.00011 1.92012 A36 1.86267 0.00000 -0.00019 0.00005 -0.00014 1.86253 A37 1.84345 0.00001 0.00018 -0.00021 -0.00005 1.84341 A38 1.94107 0.00000 0.00000 -0.00049 -0.00048 1.94058 A39 1.94003 -0.00001 -0.00007 0.00047 0.00040 1.94043 A40 1.93022 -0.00001 -0.00016 -0.00013 -0.00028 1.92994 A41 1.95369 0.00000 0.00009 0.00021 0.00031 1.95399 A42 1.85715 0.00001 -0.00004 0.00013 0.00009 1.85724 A43 1.83502 -0.00003 0.00013 0.00011 0.00022 1.83524 A44 1.92347 0.00001 0.00011 0.00016 0.00028 1.92375 A45 1.96503 0.00001 -0.00018 -0.00036 -0.00054 1.96449 A46 1.92289 0.00001 0.00021 0.00045 0.00066 1.92355 A47 1.95788 0.00002 -0.00016 -0.00040 -0.00056 1.95733 A48 1.86062 -0.00001 -0.00009 0.00006 -0.00003 1.86059 A49 1.82917 0.00002 0.00085 0.00021 0.00107 1.83024 A50 1.90248 0.00000 -0.00023 0.00006 -0.00017 1.90230 A51 1.97146 0.00000 -0.00038 -0.00018 -0.00056 1.97090 A52 1.91681 -0.00001 -0.00023 0.00000 -0.00023 1.91657 A53 1.97395 -0.00001 0.00010 -0.00008 0.00002 1.97397 A54 1.86941 0.00000 -0.00012 0.00000 -0.00012 1.86928 D1 -0.50979 -0.00003 0.01692 -0.00264 0.01429 -0.49550 D2 1.56118 -0.00003 0.01897 -0.00285 0.01612 1.57730 D3 -2.65653 -0.00005 0.01825 -0.00287 0.01540 -2.64113 D4 1.53222 0.00000 0.01657 -0.00243 0.01414 1.54636 D5 -2.68000 0.00001 0.01862 -0.00263 0.01597 -2.66402 D6 -0.61452 -0.00002 0.01790 -0.00265 0.01526 -0.59927 D7 -2.65827 0.00000 0.01592 -0.00248 0.01345 -2.64483 D8 -0.58730 0.00000 0.01796 -0.00268 0.01528 -0.57202 D9 1.47817 -0.00002 0.01725 -0.00271 0.01456 1.49273 D10 0.71760 0.00008 -0.00261 0.00163 -0.00100 0.71660 D11 2.85676 0.00005 -0.00284 0.00141 -0.00143 2.85532 D12 -1.32969 0.00005 -0.00208 0.00141 -0.00068 -1.33037 D13 -1.33441 0.00002 -0.00277 0.00158 -0.00119 -1.33561 D14 0.80475 -0.00001 -0.00300 0.00137 -0.00163 0.80311 D15 2.90148 -0.00001 -0.00225 0.00136 -0.00088 2.90060 D16 2.85971 0.00003 -0.00183 0.00146 -0.00037 2.85933 D17 -1.28432 0.00000 -0.00206 0.00125 -0.00081 -1.28513 D18 0.81241 0.00000 -0.00130 0.00124 -0.00006 0.81235 D19 0.10447 0.00001 -0.02417 0.00274 -0.02142 0.08305 D20 2.22196 -0.00002 -0.02730 0.00355 -0.02375 2.19821 D21 -2.04839 -0.00003 -0.02679 0.00311 -0.02368 -2.07207 D22 -1.96603 0.00002 -0.02689 0.00294 -0.02394 -1.98997 D23 0.15146 0.00000 -0.03003 0.00375 -0.02627 0.12519 D24 2.16429 -0.00002 -0.02952 0.00330 -0.02620 2.13809 D25 2.25612 0.00002 -0.02641 0.00308 -0.02334 2.23278 D26 -1.90957 0.00000 -0.02954 0.00389 -0.02567 -1.93524 D27 0.10326 -0.00001 -0.02903 0.00344 -0.02560 0.07766 D28 0.34149 0.00002 0.02254 -0.00182 0.02072 0.36221 D29 -1.70847 0.00000 0.02419 -0.00203 0.02216 -1.68631 D30 2.49690 0.00000 0.02302 -0.00194 0.02108 2.51798 D31 -1.79981 0.00003 0.02447 -0.00238 0.02208 -1.77773 D32 2.43341 0.00000 0.02611 -0.00260 0.02353 2.45694 D33 0.35561 0.00001 0.02495 -0.00250 0.02244 0.37804 D34 2.52477 0.00005 0.02418 -0.00205 0.02212 2.54690 D35 0.47481 0.00002 0.02583 -0.00227 0.02357 0.49838 D36 -1.60300 0.00003 0.02467 -0.00218 0.02248 -1.58052 D37 2.81157 -0.00002 0.00052 0.00152 0.00207 2.81364 D38 -1.31230 -0.00001 0.00050 0.00136 0.00189 -1.31041 D39 0.74812 -0.00002 0.00041 0.00158 0.00202 0.75013 D40 -1.42355 0.00001 -0.00193 0.00221 0.00025 -1.42330 D41 0.73576 0.00001 -0.00194 0.00204 0.00007 0.73583 D42 2.79618 0.00001 -0.00204 0.00226 0.00020 2.79638 D43 0.65740 0.00000 -0.00024 0.00184 0.00160 0.65900 D44 2.81671 0.00000 -0.00025 0.00168 0.00142 2.81814 D45 -1.40605 0.00000 -0.00035 0.00190 0.00155 -1.40450 D46 -2.86527 0.00002 0.00170 0.00024 0.00192 -2.86335 D47 -0.81419 0.00002 0.00177 0.00038 0.00213 -0.81206 D48 1.26159 0.00002 0.00122 0.00030 0.00150 1.26310 D49 1.33980 -0.00004 0.00046 0.00033 0.00082 1.34062 D50 -2.89231 -0.00004 0.00053 0.00047 0.00103 -2.89128 D51 -0.81652 -0.00004 -0.00002 0.00040 0.00040 -0.81612 D52 -0.72979 0.00000 0.00180 0.00011 0.00191 -0.72788 D53 1.32129 0.00000 0.00187 0.00025 0.00212 1.32341 D54 -2.88612 0.00000 0.00132 0.00017 0.00150 -2.88462 D55 -0.66028 -0.00003 -0.01267 0.00026 -0.01239 -0.67267 D56 -2.80506 -0.00003 -0.01204 0.00038 -0.01165 -2.81671 D57 1.38198 -0.00002 -0.01259 0.00056 -0.01202 1.36995 D58 1.39804 -0.00001 -0.01415 0.00048 -0.01366 1.38437 D59 -0.74674 0.00000 -0.01352 0.00060 -0.01292 -0.75966 D60 -2.84289 0.00001 -0.01407 0.00078 -0.01330 -2.85619 D61 -2.81422 -0.00001 -0.01285 0.00038 -0.01245 -2.82667 D62 1.32419 0.00000 -0.01222 0.00050 -0.01171 1.31248 D63 -0.77196 0.00001 -0.01277 0.00068 -0.01209 -0.78405 D64 -0.34275 -0.00001 -0.00152 -0.00300 -0.00452 -0.34727 D65 1.75201 -0.00001 -0.00160 -0.00355 -0.00516 1.74686 D66 -2.46529 -0.00001 -0.00170 -0.00339 -0.00510 -2.47039 D67 -2.49633 0.00001 -0.00186 -0.00287 -0.00473 -2.50106 D68 -0.40157 0.00001 -0.00194 -0.00342 -0.00536 -0.40693 D69 1.66431 0.00001 -0.00204 -0.00326 -0.00530 1.65901 D70 1.70781 0.00001 -0.00163 -0.00285 -0.00448 1.70333 D71 -2.48061 0.00000 -0.00171 -0.00340 -0.00511 -2.48572 D72 -0.41473 0.00000 -0.00181 -0.00324 -0.00505 -0.41978 D73 -0.11301 0.00001 0.00272 0.00298 0.00570 -0.10731 D74 1.95875 0.00001 0.00309 0.00366 0.00675 1.96551 D75 -2.24962 0.00001 0.00293 0.00362 0.00655 -2.24307 D76 -2.21488 0.00001 0.00270 0.00377 0.00646 -2.20842 D77 -0.14312 0.00001 0.00307 0.00445 0.00752 -0.13561 D78 1.93169 0.00001 0.00291 0.00440 0.00731 1.93901 D79 2.00069 0.00001 0.00280 0.00354 0.00634 2.00703 D80 -2.21074 0.00001 0.00317 0.00422 0.00739 -2.20335 D81 -0.13592 0.00001 0.00301 0.00418 0.00719 -0.12873 D82 0.52964 -0.00001 -0.00276 -0.00187 -0.00463 0.52502 D83 -1.51163 -0.00001 -0.00284 -0.00205 -0.00489 -1.51651 D84 2.68437 -0.00001 -0.00259 -0.00199 -0.00458 2.67978 D85 -1.54251 -0.00001 -0.00307 -0.00235 -0.00542 -1.54793 D86 2.69941 -0.00001 -0.00315 -0.00253 -0.00568 2.69373 D87 0.61222 0.00000 -0.00290 -0.00248 -0.00538 0.60684 D88 2.67087 -0.00001 -0.00299 -0.00247 -0.00547 2.66540 D89 0.62960 -0.00001 -0.00307 -0.00265 -0.00573 0.62387 D90 -1.45759 -0.00001 -0.00282 -0.00260 -0.00542 -1.46302 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.050794 0.001800 NO RMS Displacement 0.013580 0.001200 NO Predicted change in Energy=-2.435588D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039160 0.094137 -0.022456 2 6 0 -0.015154 -0.080957 1.510388 3 6 0 1.486578 -0.057747 1.943939 4 6 0 2.265353 0.258205 0.626438 5 6 0 1.233102 0.904767 -0.310579 6 1 0 1.536108 0.885724 -1.363671 7 1 0 1.076196 1.956882 -0.034839 8 1 0 2.626816 -0.675701 0.173882 9 1 0 3.143848 0.891800 0.795199 10 6 0 1.793299 0.990860 3.042028 11 6 0 3.140441 0.558815 3.673801 12 6 0 3.310861 -0.947294 3.309750 13 6 0 1.987966 -1.349005 2.626354 14 1 0 1.256227 -1.659908 3.385034 15 1 0 2.101997 -2.185667 1.926233 16 1 0 4.150008 -1.076946 2.616298 17 1 0 3.528991 -1.568993 4.184763 18 1 0 3.972643 1.148289 3.273471 19 1 0 3.139453 0.720716 4.757081 20 1 0 1.814532 2.014925 2.648947 21 1 0 0.996472 0.958840 3.797284 22 1 0 -0.549818 0.751383 1.986001 23 1 0 -0.518476 -1.000405 1.830957 24 1 0 0.029777 -0.883407 -0.518727 25 1 0 -0.955094 0.575719 -0.382843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542999 0.000000 3 C 2.493522 1.563234 0.000000 4 C 2.399743 2.469233 1.562730 0.000000 5 C 1.535835 2.417791 2.464454 1.536745 0.000000 6 H 2.215161 3.406039 3.439895 2.210456 1.095983 7 H 2.171173 2.780568 2.853543 2.176439 1.098908 8 H 2.781839 3.019929 2.194336 1.098928 2.162179 9 H 3.381769 3.381869 2.228853 1.096209 2.207682 10 C 3.681450 2.601002 1.549017 2.568013 3.400177 11 C 4.897765 3.879103 2.471404 3.184740 4.430904 12 C 4.838472 3.879512 2.446373 3.121935 4.566617 13 C 3.634294 2.620270 1.544159 2.580645 3.778211 14 H 4.045453 2.761122 2.167196 3.508183 4.498405 15 H 3.685030 3.014143 2.215196 2.772844 3.912682 16 H 5.087591 4.423076 2.929964 3.048621 4.582808 17 H 5.761805 4.682680 3.387715 4.194891 5.621271 18 H 5.298013 4.530125 3.066383 3.273205 4.517721 19 H 5.774093 4.597307 3.354366 4.247373 5.417492 20 H 3.776506 3.006125 2.213722 2.716588 3.213924 21 H 4.051007 2.708221 2.169918 3.486433 4.115028 22 H 2.174084 1.097663 2.191659 3.164937 2.911462 23 H 2.205199 1.096122 2.218470 3.284003 3.359149 24 H 1.098467 2.182488 2.978037 2.759073 2.165383 25 H 1.095781 2.213377 3.431757 3.389800 2.213978 6 7 8 9 10 6 H 0.000000 7 H 1.767680 0.000000 8 H 2.447807 3.062430 0.000000 9 H 2.691762 2.469524 1.763637 0.000000 10 C 4.414452 3.303717 3.420297 2.623363 0.000000 11 C 5.296875 4.468749 3.746635 2.897799 1.549384 12 C 5.324525 4.961274 3.221079 3.119796 2.476107 13 C 4.595486 4.340756 2.622229 3.116151 2.384459 14 H 5.395255 4.980875 3.627489 4.096531 2.726292 15 H 4.536203 4.696678 2.371954 3.440275 3.380918 16 H 5.150214 5.067638 2.906288 2.864388 3.164038 17 H 6.386105 6.021050 4.207025 4.206303 3.297168 18 H 5.244877 4.470811 3.840006 2.625742 2.197247 19 H 6.329419 5.361682 4.818557 3.965576 2.196933 20 H 4.177765 2.784101 3.745026 2.542611 1.097121 21 H 5.189607 3.960760 4.296369 3.691643 1.098349 22 H 3.948346 2.860235 3.925729 3.883412 2.581228 23 H 4.240808 3.843140 3.569901 4.250394 3.282702 24 H 2.472405 3.065352 2.695823 3.817748 4.393388 25 H 2.695221 2.480899 3.834850 4.276566 4.410867 11 12 13 14 15 11 C 0.000000 12 C 1.558827 0.000000 13 C 2.462747 1.542223 0.000000 14 H 2.925129 2.176006 1.098953 0.000000 15 H 3.415339 2.215635 1.096893 1.766309 0.000000 16 H 2.193912 1.096290 2.179115 3.050371 2.428950 17 H 2.222526 1.095326 2.202678 2.411076 2.741816 18 H 1.095584 2.197895 3.254870 3.908623 4.053348 19 H 1.095311 2.215040 3.185853 3.331129 4.187729 20 H 2.220049 3.383845 3.368474 3.789186 4.271993 21 H 2.184461 3.037669 2.771333 2.663694 3.822426 22 H 4.062483 4.420708 3.355895 3.321659 3.957519 23 H 4.383482 4.105298 2.652627 2.449423 2.877639 24 H 5.416044 5.042503 3.734009 4.164912 3.459452 25 H 5.764552 5.844072 4.628329 4.907634 4.722593 16 17 18 19 20 16 H 0.000000 17 H 1.757229 0.000000 18 H 2.327016 2.900155 0.000000 19 H 2.972500 2.392082 1.754458 0.000000 20 H 3.874942 4.259410 2.408015 2.806176 0.000000 21 H 3.934963 3.599130 3.027849 2.360144 1.761595 22 H 5.082167 5.182219 4.718874 4.614168 2.761555 23 H 4.734698 4.716534 5.183424 4.990481 3.899263 24 H 5.180941 5.902318 5.835645 6.330675 4.649714 25 H 6.147212 6.750543 6.162716 6.573063 4.351310 21 22 23 24 25 21 H 0.000000 22 H 2.390565 0.000000 23 H 3.162301 1.758915 0.000000 24 H 4.791277 3.046659 2.415634 0.000000 25 H 4.629131 2.409674 2.752401 1.765640 0.000000 Stoichiometry C9H16 Framework group C1[X(C9H16)] Deg. of freedom 69 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 2.490385 0.436293 0.008599 2 6 0 1.228337 1.035119 0.663953 3 6 0 0.006593 0.237461 0.102896 4 6 0 0.647221 -0.886067 -0.774261 5 6 0 2.092601 -1.020745 -0.269957 6 1 0 2.752412 -1.526586 -0.984067 7 1 0 2.116815 -1.599681 0.663770 8 1 0 0.661380 -0.574036 -1.827864 9 1 0 0.089944 -1.828936 -0.728272 10 6 0 -0.897097 -0.361425 1.209302 11 6 0 -2.252329 -0.671696 0.525440 12 6 0 -2.279726 0.199935 -0.766632 13 6 0 -1.018192 1.083187 -0.683864 14 1 0 -1.239896 1.996882 -0.114912 15 1 0 -0.647616 1.397486 -1.667258 16 1 0 -2.236706 -0.439487 -1.656093 17 1 0 -3.195370 0.794837 -0.852812 18 1 0 -2.334961 -1.734945 0.274486 19 1 0 -3.092378 -0.444514 1.190581 20 1 0 -0.447772 -1.241312 1.686357 21 1 0 -1.037594 0.388893 1.999020 22 1 0 1.282500 0.909941 1.753108 23 1 0 1.134265 2.111023 0.476703 24 1 0 2.704376 0.944981 -0.941177 25 1 0 3.383841 0.533089 0.635578 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2015929 1.1609774 1.1235226 Standard basis: 6-31G(d) (6D, 7F) There are 167 symmetry adapted cartesian basis functions of A symmetry. There are 167 symmetry adapted basis functions of A symmetry. 167 basis functions, 316 primitive gaussians, 167 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 486.1431940874 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 167 RedAO= T EigKep= 2.65D-03 NBF= 167 NBsUse= 167 1.00D-06 EigRej= -1.00D+00 NBFU= 167 Initial guess from the checkpoint file: "/tmp/webmo-5066/201050/Gau-10360.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.006743 -0.000920 -0.000246 Ang= -0.78 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -352.598803302 A.U. after 9 cycles NFock= 9 Conv=0.66D-08 -V/T= 2.0101 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 0.000006088 0.000010360 0.000039741 2 6 0.000022077 -0.000003244 0.000008627 3 6 -0.000045115 0.000006587 -0.000004171 4 6 -0.000002236 0.000022214 0.000007263 5 6 0.000005720 -0.000024357 -0.000003313 6 1 -0.000020773 0.000006782 -0.000014460 7 1 -0.000013896 -0.000009236 0.000002042 8 1 -0.000010637 0.000006977 0.000004105 9 1 -0.000000109 -0.000013849 -0.000010805 10 6 0.000015043 0.000019015 -0.000005020 11 6 -0.000005178 0.000013727 -0.000006588 12 6 0.000020457 -0.000026511 0.000012049 13 6 0.000024985 -0.000005686 -0.000017950 14 1 0.000009991 -0.000007373 0.000006061 15 1 -0.000004448 -0.000013225 0.000001226 16 1 -0.000005667 0.000000509 -0.000018451 17 1 0.000009105 0.000002871 -0.000010488 18 1 0.000007392 0.000006381 -0.000003083 19 1 0.000012769 -0.000001083 -0.000013048 20 1 0.000005483 0.000005201 0.000002776 21 1 0.000009365 -0.000008829 -0.000006047 22 1 0.000002763 0.000005679 0.000005758 23 1 -0.000015015 0.000008430 0.000023593 24 1 -0.000013569 0.000004118 0.000000724 25 1 -0.000014595 -0.000005458 -0.000000538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045115 RMS 0.000013263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025964 RMS 0.000005712 Search for a local minimum. Step number 16 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 DE= -2.51D-06 DEPred=-2.44D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.19D-01 DXNew= 1.4142D-01 3.5810D-01 Trust test= 1.03D+00 RLast= 1.19D-01 DXMaxT set to 1.41D-01 ITU= 1 1 0 -1 0 -1 1 -1 -1 -1 -1 -1 1 1 1 0 Eigenvalues --- 0.00016 0.00035 0.00362 0.00491 0.01864 Eigenvalues --- 0.01983 0.01987 0.02147 0.03490 0.03920 Eigenvalues --- 0.04188 0.04288 0.04666 0.04869 0.04912 Eigenvalues --- 0.04995 0.05054 0.05175 0.05286 0.05542 Eigenvalues --- 0.05588 0.05654 0.05776 0.06322 0.06789 Eigenvalues --- 0.06973 0.06999 0.07099 0.07137 0.07272 Eigenvalues --- 0.07292 0.07595 0.08556 0.08797 0.08915 Eigenvalues --- 0.09373 0.09943 0.11125 0.11464 0.11833 Eigenvalues --- 0.19086 0.20016 0.21062 0.23345 0.24805 Eigenvalues --- 0.26409 0.26472 0.27044 0.28175 0.28463 Eigenvalues --- 0.28782 0.30213 0.30889 0.31426 0.31881 Eigenvalues --- 0.31899 0.31929 0.31941 0.31957 0.31961 Eigenvalues --- 0.31971 0.31993 0.32013 0.32043 0.32089 Eigenvalues --- 0.32324 0.32522 0.33006 0.34367 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 RFO step: Lambda=-3.27508416D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.93441 0.32871 -0.11666 -0.14646 Iteration 1 RMS(Cart)= 0.00483165 RMS(Int)= 0.00001457 Iteration 2 RMS(Cart)= 0.00001538 RMS(Int)= 0.00000868 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000868 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91584 0.00000 -0.00041 -0.00013 -0.00055 2.91530 R2 2.90231 -0.00001 -0.00014 0.00005 -0.00008 2.90222 R3 2.07580 0.00000 -0.00005 0.00009 0.00004 2.07584 R4 2.07073 0.00001 0.00005 -0.00002 0.00003 2.07075 R5 2.95409 -0.00002 -0.00026 -0.00008 -0.00036 2.95373 R6 2.07428 0.00000 0.00005 0.00004 0.00008 2.07437 R7 2.07137 0.00000 0.00003 -0.00001 0.00002 2.07139 R8 2.95313 0.00000 0.00057 0.00018 0.00074 2.95387 R9 2.92722 0.00000 -0.00019 0.00011 -0.00008 2.92714 R10 2.91804 0.00003 0.00013 -0.00006 0.00008 2.91811 R11 2.90403 0.00000 0.00022 -0.00005 0.00018 2.90421 R12 2.07667 -0.00001 0.00000 -0.00005 -0.00005 2.07662 R13 2.07153 0.00000 0.00005 -0.00007 -0.00002 2.07151 R14 2.07111 0.00001 0.00004 0.00000 0.00004 2.07115 R15 2.07664 -0.00001 -0.00002 0.00004 0.00001 2.07665 R16 2.92791 0.00000 0.00001 0.00011 0.00011 2.92803 R17 2.07326 0.00000 0.00000 0.00001 0.00001 2.07327 R18 2.07558 -0.00001 0.00003 -0.00002 0.00001 2.07559 R19 2.94576 0.00002 0.00004 0.00003 0.00007 2.94583 R20 2.07035 0.00000 0.00002 -0.00001 0.00000 2.07036 R21 2.06984 -0.00001 0.00001 -0.00002 -0.00001 2.06983 R22 2.91438 0.00000 0.00001 -0.00009 -0.00008 2.91430 R23 2.07169 0.00000 0.00004 0.00000 0.00004 2.07172 R24 2.06987 0.00000 0.00001 -0.00002 -0.00001 2.06985 R25 2.07672 0.00000 0.00000 0.00002 0.00002 2.07674 R26 2.07283 0.00001 0.00001 0.00003 0.00004 2.07287 A1 1.80634 0.00001 -0.00042 -0.00035 -0.00080 1.80554 A2 1.92501 0.00000 0.00005 0.00021 0.00026 1.92527 A3 1.97099 0.00000 0.00008 0.00011 0.00019 1.97119 A4 1.91024 0.00000 0.00000 0.00011 0.00012 1.91036 A5 1.98096 0.00000 0.00002 0.00006 0.00009 1.98105 A6 1.87023 0.00000 0.00026 -0.00012 0.00013 1.87036 A7 1.86375 0.00000 -0.00017 -0.00022 -0.00044 1.86330 A8 1.91433 0.00000 -0.00054 -0.00028 -0.00081 1.91353 A9 1.95905 0.00000 0.00051 0.00036 0.00089 1.95994 A10 1.91399 0.00000 -0.00016 -0.00011 -0.00025 1.91374 A11 1.95246 0.00001 0.00013 0.00036 0.00051 1.95297 A12 1.86051 0.00000 0.00019 -0.00012 0.00006 1.86057 A13 1.82133 0.00001 0.00019 0.00001 0.00018 1.82150 A14 1.97891 -0.00001 0.00006 -0.00010 -0.00004 1.97887 A15 2.00653 0.00001 -0.00023 0.00031 0.00009 2.00662 A16 1.94133 0.00000 0.00029 -0.00002 0.00028 1.94161 A17 1.96042 -0.00001 -0.00040 -0.00025 -0.00063 1.95978 A18 1.76043 0.00001 0.00007 0.00004 0.00011 1.76054 A19 1.83836 0.00000 0.00060 -0.00013 0.00043 1.83878 A20 1.91696 -0.00001 -0.00001 -0.00001 -0.00001 1.91694 A21 1.96756 0.00000 -0.00023 0.00003 -0.00018 1.96738 A22 1.90434 0.00000 0.00013 -0.00012 0.00002 1.90436 A23 1.97034 0.00000 -0.00029 0.00026 -0.00002 1.97032 A24 1.86606 0.00000 -0.00019 -0.00003 -0.00023 1.86584 A25 1.79259 0.00000 0.00031 -0.00023 0.00008 1.79267 A26 1.98243 0.00000 0.00005 0.00011 0.00017 1.98260 A27 1.91770 -0.00001 -0.00025 -0.00011 -0.00036 1.91733 A28 1.97454 0.00001 -0.00015 0.00023 0.00009 1.97462 A29 1.92381 0.00000 0.00003 0.00000 0.00003 1.92384 A30 1.87257 0.00000 0.00000 -0.00001 -0.00001 1.87256 A31 1.84674 0.00000 -0.00003 0.00016 0.00013 1.84686 A32 1.96245 0.00001 -0.00021 -0.00006 -0.00027 1.96218 A33 1.90082 -0.00001 0.00000 0.00003 0.00003 1.90085 A34 1.97094 0.00000 0.00006 0.00007 0.00013 1.97107 A35 1.92012 0.00000 0.00009 -0.00009 0.00000 1.92012 A36 1.86253 0.00000 0.00009 -0.00010 -0.00001 1.86252 A37 1.84341 0.00001 0.00004 0.00004 0.00008 1.84348 A38 1.94058 -0.00001 -0.00006 0.00022 0.00016 1.94074 A39 1.94043 0.00000 0.00008 -0.00020 -0.00012 1.94031 A40 1.92994 0.00000 -0.00013 0.00025 0.00013 1.93007 A41 1.95399 0.00000 0.00005 -0.00025 -0.00020 1.95380 A42 1.85724 0.00000 0.00001 -0.00006 -0.00005 1.85720 A43 1.83524 0.00000 -0.00001 -0.00017 -0.00018 1.83506 A44 1.92375 0.00000 -0.00004 0.00000 -0.00003 1.92372 A45 1.96449 0.00000 0.00001 0.00008 0.00008 1.96457 A46 1.92355 0.00000 0.00002 -0.00017 -0.00015 1.92340 A47 1.95733 0.00000 -0.00002 0.00019 0.00017 1.95750 A48 1.86059 0.00000 0.00004 0.00006 0.00010 1.86069 A49 1.83024 0.00000 -0.00005 -0.00020 -0.00025 1.82999 A50 1.90230 0.00001 0.00009 0.00007 0.00015 1.90246 A51 1.97090 0.00000 0.00004 0.00018 0.00022 1.97112 A52 1.91657 -0.00001 0.00001 -0.00010 -0.00009 1.91648 A53 1.97397 0.00000 -0.00005 0.00011 0.00005 1.97402 A54 1.86928 0.00000 -0.00002 -0.00005 -0.00008 1.86921 D1 -0.49550 0.00000 -0.00475 -0.00188 -0.00663 -0.50213 D2 1.57730 0.00000 -0.00533 -0.00228 -0.00762 1.56968 D3 -2.64113 0.00000 -0.00512 -0.00240 -0.00752 -2.64865 D4 1.54636 0.00000 -0.00496 -0.00184 -0.00680 1.53956 D5 -2.66402 0.00000 -0.00554 -0.00225 -0.00779 -2.67181 D6 -0.59927 0.00000 -0.00533 -0.00236 -0.00769 -0.60695 D7 -2.64483 0.00000 -0.00454 -0.00178 -0.00633 -2.65115 D8 -0.57202 0.00000 -0.00513 -0.00219 -0.00732 -0.57934 D9 1.49273 -0.00001 -0.00492 -0.00230 -0.00721 1.48552 D10 0.71660 -0.00001 0.00094 0.00137 0.00230 0.71890 D11 2.85532 0.00001 0.00100 0.00155 0.00254 2.85787 D12 -1.33037 0.00000 0.00085 0.00153 0.00238 -1.32799 D13 -1.33561 -0.00001 0.00110 0.00126 0.00236 -1.33325 D14 0.80311 0.00000 0.00116 0.00144 0.00261 0.80572 D15 2.90060 -0.00001 0.00102 0.00142 0.00245 2.90305 D16 2.85933 0.00000 0.00076 0.00130 0.00205 2.86138 D17 -1.28513 0.00001 0.00082 0.00148 0.00230 -1.28283 D18 0.81235 0.00000 0.00068 0.00146 0.00214 0.81449 D19 0.08305 0.00000 0.00658 0.00168 0.00826 0.09131 D20 2.19821 0.00000 0.00710 0.00160 0.00871 2.20692 D21 -2.07207 0.00001 0.00708 0.00180 0.00888 -2.06319 D22 -1.98997 0.00000 0.00741 0.00220 0.00961 -1.98036 D23 0.12519 0.00000 0.00793 0.00212 0.01006 0.13525 D24 2.13809 0.00001 0.00791 0.00231 0.01023 2.14832 D25 2.23278 0.00000 0.00719 0.00220 0.00939 2.24217 D26 -1.93524 0.00001 0.00771 0.00212 0.00983 -1.92541 D27 0.07766 0.00001 0.00770 0.00231 0.01001 0.08767 D28 0.36221 -0.00001 -0.00603 -0.00084 -0.00688 0.35533 D29 -1.68631 0.00000 -0.00651 -0.00062 -0.00713 -1.69344 D30 2.51798 0.00000 -0.00612 -0.00059 -0.00672 2.51126 D31 -1.77773 0.00000 -0.00638 -0.00071 -0.00710 -1.78482 D32 2.45694 0.00000 -0.00686 -0.00049 -0.00735 2.44959 D33 0.37804 0.00001 -0.00647 -0.00046 -0.00694 0.37111 D34 2.54690 0.00000 -0.00642 -0.00060 -0.00702 2.53987 D35 0.49838 0.00000 -0.00690 -0.00038 -0.00728 0.49110 D36 -1.58052 0.00001 -0.00651 -0.00035 -0.00687 -1.58738 D37 2.81364 0.00000 -0.00015 -0.00056 -0.00070 2.81294 D38 -1.31041 0.00000 -0.00023 -0.00040 -0.00062 -1.31103 D39 0.75013 0.00000 -0.00024 -0.00055 -0.00078 0.74935 D40 -1.42330 0.00000 0.00034 -0.00063 -0.00031 -1.42361 D41 0.73583 0.00001 0.00026 -0.00047 -0.00022 0.73561 D42 2.79638 0.00001 0.00025 -0.00062 -0.00039 2.79599 D43 0.65900 -0.00001 0.00004 -0.00091 -0.00086 0.65814 D44 2.81814 0.00000 -0.00003 -0.00074 -0.00078 2.81736 D45 -1.40450 -0.00001 -0.00004 -0.00089 -0.00094 -1.40544 D46 -2.86335 0.00001 0.00001 -0.00060 -0.00061 -2.86396 D47 -0.81206 0.00000 0.00003 -0.00080 -0.00078 -0.81284 D48 1.26310 0.00000 0.00009 -0.00071 -0.00063 1.26247 D49 1.34062 0.00000 0.00022 -0.00066 -0.00042 1.34019 D50 -2.89128 0.00000 0.00025 -0.00085 -0.00059 -2.89187 D51 -0.81612 0.00000 0.00030 -0.00076 -0.00045 -0.81657 D52 -0.72788 0.00000 0.00001 -0.00055 -0.00053 -0.72842 D53 1.32341 0.00000 0.00004 -0.00074 -0.00070 1.32271 D54 -2.88462 0.00000 0.00009 -0.00065 -0.00056 -2.88518 D55 -0.67267 0.00001 0.00325 -0.00028 0.00298 -0.66969 D56 -2.81671 0.00001 0.00306 -0.00038 0.00268 -2.81402 D57 1.36995 0.00000 0.00314 -0.00052 0.00262 1.37257 D58 1.38437 0.00000 0.00363 -0.00042 0.00321 1.38758 D59 -0.75966 0.00000 0.00344 -0.00052 0.00291 -0.75676 D60 -2.85619 -0.00001 0.00352 -0.00067 0.00284 -2.85335 D61 -2.82667 0.00000 0.00330 -0.00038 0.00293 -2.82375 D62 1.31248 0.00000 0.00311 -0.00049 0.00263 1.31510 D63 -0.78405 -0.00001 0.00319 -0.00063 0.00256 -0.78149 D64 -0.34727 0.00001 -0.00009 0.00199 0.00190 -0.34537 D65 1.74686 0.00001 -0.00025 0.00244 0.00219 1.74905 D66 -2.47039 0.00001 -0.00022 0.00238 0.00216 -2.46823 D67 -2.50106 0.00000 0.00016 0.00191 0.00207 -2.49899 D68 -0.40693 0.00000 -0.00001 0.00237 0.00236 -0.40457 D69 1.65901 0.00000 0.00003 0.00230 0.00233 1.66134 D70 1.70333 -0.00001 -0.00006 0.00206 0.00200 1.70533 D71 -2.48572 0.00000 -0.00023 0.00251 0.00229 -2.48344 D72 -0.41978 -0.00001 -0.00019 0.00245 0.00225 -0.41753 D73 -0.10731 -0.00001 0.00009 -0.00227 -0.00218 -0.10949 D74 1.96551 -0.00001 0.00009 -0.00256 -0.00248 1.96303 D75 -2.24307 0.00000 0.00011 -0.00243 -0.00232 -2.24538 D76 -2.20842 0.00000 0.00020 -0.00269 -0.00249 -2.21091 D77 -0.13561 -0.00001 0.00020 -0.00299 -0.00278 -0.13839 D78 1.93901 0.00000 0.00023 -0.00286 -0.00262 1.93638 D79 2.00703 0.00000 0.00024 -0.00263 -0.00239 2.00464 D80 -2.20335 0.00000 0.00024 -0.00292 -0.00269 -2.20603 D81 -0.12873 0.00000 0.00027 -0.00279 -0.00252 -0.13126 D82 0.52502 0.00000 -0.00012 0.00176 0.00165 0.52667 D83 -1.51651 0.00000 -0.00019 0.00184 0.00165 -1.51486 D84 2.67978 0.00000 -0.00014 0.00191 0.00178 2.68156 D85 -1.54793 0.00000 -0.00008 0.00194 0.00186 -1.54606 D86 2.69373 0.00000 -0.00015 0.00202 0.00187 2.69559 D87 0.60684 0.00000 -0.00010 0.00209 0.00199 0.60883 D88 2.66540 0.00000 -0.00013 0.00185 0.00173 2.66713 D89 0.62387 0.00000 -0.00020 0.00194 0.00173 0.62560 D90 -1.46302 0.00000 -0.00015 0.00201 0.00186 -1.46116 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.019490 0.001800 NO RMS Displacement 0.004832 0.001200 NO Predicted change in Energy=-4.940785D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038259 0.089203 -0.022290 2 6 0 -0.015333 -0.076265 1.511349 3 6 0 1.486331 -0.055117 1.944557 4 6 0 2.265539 0.262321 0.627207 5 6 0 1.231827 0.902277 -0.312884 6 1 0 1.535466 0.880301 -1.365761 7 1 0 1.071457 1.954912 -0.041125 8 1 0 2.632349 -0.670596 0.176985 9 1 0 3.140757 0.900345 0.796217 10 6 0 1.794053 0.990999 3.044681 11 6 0 3.140521 0.556207 3.676154 12 6 0 3.310775 -0.948733 3.307068 13 6 0 1.987065 -1.348221 2.624043 14 1 0 1.255794 -1.659994 3.382835 15 1 0 2.099840 -2.183759 1.922347 16 1 0 4.148936 -1.075943 2.611944 17 1 0 3.530212 -1.573240 4.179742 18 1 0 3.973383 1.146849 3.278922 19 1 0 3.138429 0.714143 4.760012 20 1 0 1.816534 2.015686 2.653282 21 1 0 0.996944 0.958628 3.799632 22 1 0 -0.546762 0.761697 1.980780 23 1 0 -0.522325 -0.991369 1.838526 24 1 0 0.034644 -0.891043 -0.512678 25 1 0 -0.955213 0.565742 -0.386810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542710 0.000000 3 C 2.492727 1.563046 0.000000 4 C 2.399854 2.469559 1.563119 0.000000 5 C 1.535790 2.416770 2.465241 1.536839 0.000000 6 H 2.215257 3.405548 3.440294 2.210617 1.096006 7 H 2.170874 2.777943 2.855743 2.176548 1.098914 8 H 2.783730 3.023901 2.194649 1.098901 2.162259 9 H 3.381427 3.380249 2.229061 1.096196 2.207742 10 C 3.684686 2.600776 1.548975 2.568550 3.405468 11 C 4.899105 3.878894 2.471537 3.185599 4.435686 12 C 4.835077 3.879279 2.446136 3.121029 4.566434 13 C 3.629215 2.620221 1.544200 2.580454 3.776329 14 H 4.040933 2.761598 2.167354 3.508327 4.497126 15 H 3.676879 3.014036 2.215401 2.772751 3.908110 16 H 5.082259 4.421743 2.928644 3.045869 4.580120 17 H 5.758019 4.683178 3.387950 4.193947 5.620894 18 H 5.301876 4.531024 3.067683 3.275777 4.525154 19 H 5.775146 4.596169 3.353801 4.248077 5.422620 20 H 3.782893 3.005995 2.213493 2.716777 3.221755 21 H 4.053965 2.707757 2.169904 3.486897 4.119603 22 H 2.173272 1.097707 2.191339 3.160786 2.905862 23 H 2.205582 1.096130 2.218673 3.288041 3.360284 24 H 1.098489 2.182440 2.973915 2.757984 2.165447 25 H 1.095795 2.213267 3.432473 3.390211 2.214015 6 7 8 9 10 6 H 0.000000 7 H 1.767697 0.000000 8 H 2.447141 3.062229 0.000000 9 H 2.692863 2.468857 1.763457 0.000000 10 C 4.419403 3.312623 3.418672 2.622483 0.000000 11 C 5.301146 4.478344 3.742656 2.900425 1.549445 12 C 5.322821 4.965490 3.214816 3.122877 2.476258 13 C 4.592253 4.341905 2.619859 3.118973 2.384562 14 H 5.392632 4.982472 3.626471 4.098659 2.726139 15 H 4.529751 4.694826 2.370553 3.444324 3.381158 16 H 5.145800 5.069096 2.897131 2.866880 3.163066 17 H 6.383689 6.025699 4.200356 4.209339 3.298171 18 H 5.252387 4.482951 3.837121 2.630181 2.197416 19 H 6.334208 5.372411 4.814328 3.968166 2.196897 20 H 4.185786 2.796187 3.743490 2.538945 1.097125 21 H 5.193979 3.968570 4.295636 3.690505 1.098354 22 H 3.943232 2.851403 3.925798 3.875591 2.581449 23 H 4.243242 3.841068 3.579886 4.252429 3.278750 24 H 2.473435 3.065421 2.696721 3.817095 4.392312 25 H 2.694583 2.481266 3.836274 4.276503 4.417514 11 12 13 14 15 11 C 0.000000 12 C 1.558864 0.000000 13 C 2.462569 1.542181 0.000000 14 H 2.924001 2.175909 1.098966 0.000000 15 H 3.415593 2.215650 1.096913 1.766286 0.000000 16 H 2.193937 1.096309 2.178983 3.050518 2.429320 17 H 2.222612 1.095318 2.202757 2.411549 2.741265 18 H 1.095586 2.198023 3.255718 3.908255 4.055047 19 H 1.095306 2.214928 3.184548 3.328282 4.186746 20 H 2.220200 3.383486 3.368354 3.789103 4.271987 21 H 2.184517 3.038825 2.771985 2.664189 3.822979 22 H 4.063567 4.423257 3.359437 3.328596 3.960256 23 H 4.380447 4.105008 2.653567 2.448195 2.881765 24 H 5.411776 5.032576 3.722899 4.154216 3.444633 25 H 5.769125 5.842689 4.624444 4.904352 4.714373 16 17 18 19 20 16 H 0.000000 17 H 1.757303 0.000000 18 H 2.327335 2.899442 0.000000 19 H 2.973168 2.392138 1.754425 0.000000 20 H 3.872981 4.259949 2.407966 2.807086 0.000000 21 H 3.935116 3.601706 3.027499 2.359674 1.761595 22 H 5.081818 5.187397 4.718604 4.615953 2.758608 23 H 4.735611 4.716241 5.182481 4.984474 3.895699 24 H 5.169609 5.890942 5.834630 6.325454 4.652689 25 H 6.143288 6.748902 6.169792 6.577971 4.362004 21 22 23 24 25 21 H 0.000000 22 H 2.393748 0.000000 23 H 3.155409 1.758998 0.000000 24 H 4.789918 3.047444 2.418354 0.000000 25 H 4.635900 2.410542 2.750291 1.765752 0.000000 Stoichiometry C9H16 Framework group C1[X(C9H16)] Deg. of freedom 69 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 2.489043 0.439042 0.004495 2 6 0 1.228161 1.034197 0.664737 3 6 0 0.006581 0.236259 0.104249 4 6 0 0.647300 -0.891580 -0.767989 5 6 0 2.094780 -1.020085 -0.267824 6 1 0 2.753887 -1.526608 -0.982136 7 1 0 2.123753 -1.595417 0.667999 8 1 0 0.657147 -0.586330 -1.823598 9 1 0 0.092226 -1.835322 -0.714244 10 6 0 -0.900280 -0.356957 1.211057 11 6 0 -2.254999 -0.667023 0.525948 12 6 0 -2.277385 0.197930 -0.770744 13 6 0 -1.015262 1.080289 -0.688218 14 1 0 -1.237591 1.996293 -0.123211 15 1 0 -0.642028 1.390698 -1.671865 16 1 0 -2.231776 -0.446165 -1.656721 17 1 0 -3.192208 0.793149 -0.863131 18 1 0 -2.340354 -1.731354 0.280543 19 1 0 -3.095715 -0.433771 1.188132 20 1 0 -0.453286 -1.235982 1.691883 21 1 0 -1.040682 0.396351 1.997947 22 1 0 1.285645 0.904641 1.753256 23 1 0 1.131831 2.110705 0.482104 24 1 0 2.696144 0.945915 -0.947800 25 1 0 3.385385 0.540760 0.626581 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2017898 1.1605659 1.1237229 Standard basis: 6-31G(d) (6D, 7F) There are 167 symmetry adapted cartesian basis functions of A symmetry. There are 167 symmetry adapted basis functions of A symmetry. 167 basis functions, 316 primitive gaussians, 167 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 486.1386463160 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 167 RedAO= T EigKep= 2.65D-03 NBF= 167 NBsUse= 167 1.00D-06 EigRej= -1.00D+00 NBFU= 167 Initial guess from the checkpoint file: "/tmp/webmo-5066/201050/Gau-10360.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001673 0.000297 0.000095 Ang= 0.20 deg. 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. SCF Done: E(RB3LYP) = -352.598803398 A.U. after 8 cycles NFock= 8 Conv=0.22D-08 -V/T= 2.0101 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 0.000000861 0.000014059 0.000014125 2 6 0.000007464 -0.000002856 0.000007417 3 6 0.000015019 0.000017878 -0.000030004 4 6 -0.000020439 -0.000014417 0.000032578 5 6 -0.000004882 -0.000008387 -0.000017424 6 1 -0.000014239 -0.000002359 0.000004238 7 1 -0.000013137 -0.000005553 -0.000001321 8 1 -0.000010022 0.000003895 -0.000002484 9 1 -0.000010043 0.000003903 -0.000006334 10 6 -0.000000380 0.000004658 0.000009433 11 6 0.000013042 0.000002555 -0.000016450 12 6 -0.000000323 0.000012538 -0.000000846 13 6 0.000009115 -0.000028882 0.000004365 14 1 0.000005137 0.000004219 0.000001559 15 1 0.000003519 0.000003952 0.000003998 16 1 0.000001626 -0.000001288 -0.000007250 17 1 0.000010760 0.000000168 -0.000010743 18 1 0.000004441 -0.000002421 -0.000012637 19 1 0.000012516 0.000003426 -0.000005853 20 1 0.000007211 -0.000001010 0.000000228 21 1 0.000010145 -0.000005739 -0.000003746 22 1 0.000004209 0.000003996 0.000007379 23 1 0.000002100 0.000000803 0.000014911 24 1 -0.000020404 0.000000617 0.000005134 25 1 -0.000013294 -0.000003755 0.000009727 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032578 RMS 0.000010597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029772 RMS 0.000003945 Search for a local minimum. Step number 17 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 DE= -9.57D-08 DEPred=-4.94D-07 R= 1.94D-01 Trust test= 1.94D-01 RLast= 4.45D-02 DXMaxT set to 1.41D-01 ITU= 0 1 1 0 -1 0 -1 1 -1 -1 -1 -1 -1 1 1 1 0 Eigenvalues --- 0.00013 0.00049 0.00375 0.00499 0.01876 Eigenvalues --- 0.01954 0.01983 0.02151 0.03418 0.03914 Eigenvalues --- 0.04140 0.04269 0.04677 0.04879 0.04946 Eigenvalues --- 0.04994 0.05053 0.05188 0.05302 0.05536 Eigenvalues --- 0.05603 0.05641 0.05778 0.06334 0.06790 Eigenvalues --- 0.06976 0.07007 0.07093 0.07135 0.07268 Eigenvalues --- 0.07294 0.07609 0.08560 0.08800 0.08936 Eigenvalues --- 0.09342 0.09944 0.11133 0.11468 0.11869 Eigenvalues --- 0.19111 0.20044 0.21104 0.23761 0.24973 Eigenvalues --- 0.26388 0.26484 0.27052 0.28231 0.28455 Eigenvalues --- 0.28784 0.30221 0.30889 0.31476 0.31885 Eigenvalues --- 0.31916 0.31931 0.31942 0.31959 0.31961 Eigenvalues --- 0.31974 0.32010 0.32016 0.32050 0.32091 Eigenvalues --- 0.32416 0.32559 0.33054 0.34574 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-7.29875251D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.68463 0.37268 0.08680 -0.02989 -0.11421 Iteration 1 RMS(Cart)= 0.00166705 RMS(Int)= 0.00000578 Iteration 2 RMS(Cart)= 0.00000162 RMS(Int)= 0.00000565 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000565 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91530 0.00000 -0.00010 -0.00005 -0.00015 2.91515 R2 2.90222 -0.00001 -0.00006 -0.00001 -0.00006 2.90216 R3 2.07584 0.00000 -0.00004 0.00004 0.00000 2.07584 R4 2.07075 0.00000 0.00003 0.00000 0.00002 2.07078 R5 2.95373 -0.00001 -0.00004 -0.00006 -0.00011 2.95362 R6 2.07437 0.00000 0.00000 0.00002 0.00002 2.07439 R7 2.07139 0.00000 0.00002 -0.00001 0.00001 2.07139 R8 2.95387 -0.00003 0.00017 -0.00009 0.00007 2.95393 R9 2.92714 0.00000 -0.00010 -0.00003 -0.00013 2.92701 R10 2.91811 0.00002 0.00005 0.00012 0.00017 2.91829 R11 2.90421 0.00001 0.00007 0.00006 0.00013 2.90434 R12 2.07662 -0.00001 0.00002 -0.00005 -0.00004 2.07659 R13 2.07151 0.00000 0.00004 -0.00003 0.00002 2.07153 R14 2.07115 0.00000 0.00002 -0.00001 0.00001 2.07116 R15 2.07665 0.00000 -0.00002 0.00000 -0.00002 2.07663 R16 2.92803 0.00000 -0.00007 -0.00010 -0.00017 2.92786 R17 2.07327 0.00000 0.00000 0.00001 0.00001 2.07328 R18 2.07559 0.00000 0.00002 -0.00001 0.00001 2.07560 R19 2.94583 0.00000 0.00003 0.00003 0.00006 2.94589 R20 2.07036 0.00000 0.00001 0.00000 0.00001 2.07037 R21 2.06983 0.00000 0.00001 -0.00001 0.00000 2.06983 R22 2.91430 0.00000 0.00006 0.00006 0.00012 2.91442 R23 2.07172 0.00000 0.00001 -0.00002 -0.00001 2.07171 R24 2.06985 0.00000 0.00001 -0.00001 0.00000 2.06985 R25 2.07674 0.00000 -0.00001 -0.00002 -0.00003 2.07672 R26 2.07287 -0.00001 0.00000 -0.00001 -0.00001 2.07285 A1 1.80554 -0.00001 -0.00004 -0.00012 -0.00017 1.80538 A2 1.92527 0.00000 -0.00005 0.00011 0.00006 1.92533 A3 1.97119 0.00001 -0.00001 0.00001 0.00000 1.97119 A4 1.91036 0.00000 -0.00004 0.00014 0.00010 1.91046 A5 1.98105 0.00000 0.00000 0.00000 0.00000 1.98105 A6 1.87036 0.00000 0.00013 -0.00012 0.00001 1.87036 A7 1.86330 0.00001 -0.00001 -0.00002 -0.00006 1.86324 A8 1.91353 0.00000 -0.00007 -0.00018 -0.00024 1.91329 A9 1.95994 0.00000 0.00006 0.00017 0.00025 1.96019 A10 1.91374 0.00000 -0.00001 -0.00011 -0.00011 1.91363 A11 1.95297 0.00000 -0.00006 0.00013 0.00009 1.95305 A12 1.86057 0.00000 0.00008 -0.00001 0.00006 1.86063 A13 1.82150 0.00000 0.00008 0.00002 0.00008 1.82158 A14 1.97887 0.00000 0.00006 -0.00011 -0.00005 1.97882 A15 2.00662 0.00000 -0.00018 0.00009 -0.00008 2.00654 A16 1.94161 0.00000 0.00010 0.00006 0.00016 1.94177 A17 1.95978 0.00000 -0.00004 0.00000 -0.00003 1.95975 A18 1.76054 0.00000 -0.00001 -0.00006 -0.00008 1.76046 A19 1.83878 0.00001 0.00019 0.00013 0.00029 1.83907 A20 1.91694 0.00000 0.00002 0.00004 0.00006 1.91700 A21 1.96738 0.00000 -0.00008 -0.00005 -0.00011 1.96726 A22 1.90436 0.00000 0.00010 -0.00008 0.00003 1.90440 A23 1.97032 0.00000 -0.00016 -0.00006 -0.00021 1.97011 A24 1.86584 0.00000 -0.00006 0.00002 -0.00004 1.86579 A25 1.79267 0.00000 0.00015 0.00003 0.00016 1.79283 A26 1.98260 0.00000 -0.00001 0.00005 0.00004 1.98265 A27 1.91733 0.00000 -0.00001 -0.00013 -0.00014 1.91719 A28 1.97462 0.00000 -0.00013 0.00006 -0.00007 1.97456 A29 1.92384 0.00000 0.00002 -0.00001 0.00001 1.92386 A30 1.87256 0.00000 0.00000 -0.00001 -0.00001 1.87255 A31 1.84686 0.00000 -0.00008 -0.00010 -0.00018 1.84669 A32 1.96218 0.00000 -0.00005 0.00008 0.00003 1.96221 A33 1.90085 0.00000 0.00001 -0.00007 -0.00006 1.90079 A34 1.97107 0.00000 -0.00001 0.00003 0.00002 1.97109 A35 1.92012 0.00000 0.00007 0.00001 0.00008 1.92020 A36 1.86252 0.00000 0.00007 0.00004 0.00011 1.86263 A37 1.84348 0.00000 -0.00001 -0.00002 -0.00004 1.84345 A38 1.94074 0.00000 -0.00015 -0.00007 -0.00022 1.94052 A39 1.94031 0.00000 0.00015 0.00003 0.00017 1.94049 A40 1.93007 0.00000 -0.00015 0.00000 -0.00015 1.92992 A41 1.95380 0.00000 0.00012 0.00005 0.00018 1.95397 A42 1.85720 0.00000 0.00004 0.00001 0.00005 1.85725 A43 1.83506 0.00000 0.00006 0.00007 0.00013 1.83519 A44 1.92372 0.00000 0.00001 0.00001 0.00002 1.92374 A45 1.96457 0.00000 -0.00007 0.00003 -0.00004 1.96454 A46 1.92340 0.00000 0.00012 0.00001 0.00013 1.92353 A47 1.95750 0.00000 -0.00011 -0.00006 -0.00018 1.95732 A48 1.86069 0.00000 0.00000 -0.00006 -0.00006 1.86063 A49 1.82999 -0.00001 0.00010 0.00003 0.00013 1.83011 A50 1.90246 0.00000 0.00001 -0.00009 -0.00007 1.90238 A51 1.97112 0.00000 -0.00008 0.00010 0.00003 1.97114 A52 1.91648 0.00000 0.00003 -0.00005 -0.00003 1.91645 A53 1.97402 0.00000 -0.00006 0.00000 -0.00006 1.97396 A54 1.86921 0.00000 0.00000 0.00000 0.00000 1.86921 D1 -0.50213 0.00000 -0.00101 -0.00077 -0.00178 -0.50391 D2 1.56968 0.00000 -0.00107 -0.00101 -0.00208 1.56760 D3 -2.64865 0.00000 -0.00097 -0.00103 -0.00200 -2.65065 D4 1.53956 0.00000 -0.00110 -0.00062 -0.00172 1.53784 D5 -2.67181 0.00000 -0.00116 -0.00086 -0.00202 -2.67383 D6 -0.60695 0.00000 -0.00106 -0.00088 -0.00194 -0.60890 D7 -2.65115 0.00000 -0.00098 -0.00069 -0.00167 -2.65282 D8 -0.57934 0.00000 -0.00103 -0.00093 -0.00197 -0.58131 D9 1.48552 0.00000 -0.00094 -0.00095 -0.00189 1.48363 D10 0.71890 -0.00001 0.00003 0.00014 0.00016 0.71906 D11 2.85787 0.00000 -0.00003 0.00025 0.00021 2.85808 D12 -1.32799 -0.00001 -0.00006 0.00018 0.00013 -1.32786 D13 -1.33325 -0.00001 0.00012 0.00001 0.00013 -1.33312 D14 0.80572 0.00000 0.00006 0.00012 0.00018 0.80590 D15 2.90305 0.00000 0.00003 0.00006 0.00010 2.90314 D16 2.86138 0.00000 0.00000 0.00006 0.00005 2.86144 D17 -1.28283 0.00000 -0.00007 0.00018 0.00010 -1.28273 D18 0.81449 0.00000 -0.00009 0.00011 0.00002 0.81451 D19 0.09131 0.00000 0.00156 0.00106 0.00263 0.09394 D20 2.20692 0.00000 0.00177 0.00108 0.00285 2.20977 D21 -2.06319 0.00000 0.00167 0.00099 0.00266 -2.06053 D22 -1.98036 0.00000 0.00166 0.00134 0.00301 -1.97735 D23 0.13525 0.00000 0.00187 0.00136 0.00323 0.13848 D24 2.14832 0.00000 0.00177 0.00127 0.00304 2.15137 D25 2.24217 0.00000 0.00161 0.00135 0.00295 2.24512 D26 -1.92541 0.00000 0.00181 0.00137 0.00317 -1.92224 D27 0.08767 0.00000 0.00171 0.00127 0.00298 0.09065 D28 0.35533 0.00000 -0.00156 -0.00096 -0.00252 0.35281 D29 -1.69344 0.00000 -0.00179 -0.00096 -0.00275 -1.69618 D30 2.51126 -0.00001 -0.00167 -0.00098 -0.00266 2.50860 D31 -1.78482 0.00000 -0.00174 -0.00087 -0.00260 -1.78743 D32 2.44959 0.00000 -0.00196 -0.00087 -0.00283 2.44676 D33 0.37111 0.00000 -0.00185 -0.00089 -0.00274 0.36837 D34 2.53987 0.00000 -0.00176 -0.00083 -0.00259 2.53728 D35 0.49110 0.00000 -0.00199 -0.00083 -0.00281 0.48829 D36 -1.58738 0.00000 -0.00187 -0.00085 -0.00272 -1.59011 D37 2.81294 0.00000 0.00030 0.00060 0.00091 2.81384 D38 -1.31103 0.00000 0.00019 0.00063 0.00083 -1.31020 D39 0.74935 0.00000 0.00026 0.00068 0.00094 0.75030 D40 -1.42361 0.00000 0.00050 0.00060 0.00109 -1.42252 D41 0.73561 0.00000 0.00040 0.00062 0.00101 0.73662 D42 2.79599 0.00000 0.00046 0.00067 0.00112 2.79711 D43 0.65814 0.00000 0.00049 0.00059 0.00108 0.65922 D44 2.81736 0.00000 0.00039 0.00061 0.00100 2.81836 D45 -1.40544 0.00000 0.00045 0.00067 0.00112 -1.40432 D46 -2.86396 0.00000 0.00029 0.00024 0.00053 -2.86343 D47 -0.81284 0.00000 0.00038 0.00016 0.00053 -0.81231 D48 1.26247 0.00000 0.00034 0.00017 0.00050 1.26297 D49 1.34019 0.00000 0.00035 0.00015 0.00051 1.34070 D50 -2.89187 0.00000 0.00044 0.00006 0.00051 -2.89136 D51 -0.81657 0.00000 0.00041 0.00007 0.00048 -0.81609 D52 -0.72842 0.00000 0.00026 0.00011 0.00037 -0.72804 D53 1.32271 0.00000 0.00035 0.00003 0.00038 1.32308 D54 -2.88518 0.00000 0.00031 0.00004 0.00035 -2.88483 D55 -0.66969 0.00000 0.00097 0.00050 0.00148 -0.66821 D56 -2.81402 0.00000 0.00097 0.00039 0.00136 -2.81267 D57 1.37257 0.00000 0.00104 0.00036 0.00141 1.37398 D58 1.38758 0.00000 0.00114 0.00057 0.00172 1.38930 D59 -0.75676 0.00000 0.00113 0.00046 0.00160 -0.75516 D60 -2.85335 0.00000 0.00121 0.00044 0.00165 -2.85170 D61 -2.82375 0.00000 0.00103 0.00051 0.00155 -2.82219 D62 1.31510 0.00000 0.00103 0.00040 0.00143 1.31653 D63 -0.78149 0.00000 0.00110 0.00038 0.00148 -0.78001 D64 -0.34537 0.00000 -0.00104 -0.00105 -0.00210 -0.34747 D65 1.74905 0.00000 -0.00131 -0.00110 -0.00242 1.74663 D66 -2.46823 0.00000 -0.00127 -0.00112 -0.00239 -2.47062 D67 -2.49899 0.00000 -0.00092 -0.00111 -0.00203 -2.50101 D68 -0.40457 0.00000 -0.00119 -0.00116 -0.00235 -0.40692 D69 1.66134 0.00000 -0.00114 -0.00117 -0.00231 1.65903 D70 1.70533 -0.00001 -0.00104 -0.00119 -0.00223 1.70310 D71 -2.48344 0.00000 -0.00132 -0.00124 -0.00255 -2.48599 D72 -0.41753 0.00000 -0.00127 -0.00125 -0.00252 -0.42005 D73 -0.10949 0.00000 0.00118 0.00108 0.00226 -0.10723 D74 1.96303 0.00000 0.00136 0.00114 0.00250 1.96553 D75 -2.24538 0.00000 0.00131 0.00109 0.00241 -2.24298 D76 -2.21091 0.00000 0.00144 0.00118 0.00262 -2.20829 D77 -0.13839 0.00000 0.00162 0.00124 0.00286 -0.13553 D78 1.93638 0.00000 0.00158 0.00119 0.00277 1.93915 D79 2.00464 0.00000 0.00142 0.00113 0.00254 2.00718 D80 -2.20603 0.00000 0.00160 0.00119 0.00279 -2.20324 D81 -0.13126 0.00000 0.00155 0.00114 0.00270 -0.12856 D82 0.52667 0.00000 -0.00091 -0.00075 -0.00166 0.52500 D83 -1.51486 0.00000 -0.00099 -0.00064 -0.00163 -1.51649 D84 2.68156 0.00000 -0.00098 -0.00060 -0.00158 2.67998 D85 -1.54606 0.00000 -0.00102 -0.00081 -0.00183 -1.54789 D86 2.69559 0.00000 -0.00110 -0.00070 -0.00180 2.69379 D87 0.60883 0.00000 -0.00108 -0.00067 -0.00174 0.60709 D88 2.66713 0.00000 -0.00102 -0.00070 -0.00172 2.66541 D89 0.62560 0.00000 -0.00110 -0.00060 -0.00170 0.62391 D90 -1.46116 0.00000 -0.00108 -0.00056 -0.00164 -1.46280 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.007057 0.001800 NO RMS Displacement 0.001667 0.001200 NO Predicted change in Energy=-9.896491D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038011 0.087943 -0.022284 2 6 0 -0.015331 -0.074939 1.511556 3 6 0 1.486295 -0.054322 1.944724 4 6 0 2.265627 0.264120 0.627649 5 6 0 1.231431 0.901686 -0.313650 6 1 0 1.535431 0.878522 -1.366403 7 1 0 1.069903 1.954537 -0.043456 8 1 0 2.634769 -0.668183 0.178109 9 1 0 3.139378 0.904079 0.796987 10 6 0 1.794021 0.990604 3.045880 11 6 0 3.141080 0.555700 3.675795 12 6 0 3.310288 -0.949522 3.307239 13 6 0 1.986825 -1.348190 2.623112 14 1 0 1.255195 -1.660733 3.381221 15 1 0 2.099938 -2.183003 1.920618 16 1 0 4.149083 -1.077725 2.613074 17 1 0 3.528245 -1.573992 4.180312 18 1 0 3.973522 1.145750 3.276795 19 1 0 3.140734 0.714406 4.759544 20 1 0 1.815708 2.015789 2.655726 21 1 0 0.997378 0.956741 3.801265 22 1 0 -0.545870 0.764536 1.979311 23 1 0 -0.523262 -0.988885 1.840521 24 1 0 0.035856 -0.893026 -0.511078 25 1 0 -0.955269 0.563137 -0.387832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542631 0.000000 3 C 2.492562 1.562990 0.000000 4 C 2.400041 2.469619 1.563154 0.000000 5 C 1.535759 2.416524 2.465595 1.536911 0.000000 6 H 2.215262 3.405377 3.440373 2.210638 1.096011 7 H 2.170736 2.777511 2.856878 2.176613 1.098905 8 H 2.784894 3.025400 2.194709 1.098882 2.162331 9 H 3.381284 3.379538 2.229017 1.096205 2.207664 10 C 3.685752 2.600632 1.548906 2.568663 3.407471 11 C 4.899103 3.878733 2.471245 3.184750 4.436456 12 C 4.834580 3.879318 2.446381 3.121609 4.567215 13 C 3.627748 2.620181 1.544291 2.580532 3.775862 14 H 4.039072 2.761273 2.167369 3.508303 4.496513 15 H 3.674628 3.014238 2.215496 2.772658 3.906606 16 H 5.082878 4.422812 2.929930 3.047929 4.582191 17 H 5.756911 4.682558 3.387745 4.194553 5.621391 18 H 5.300498 4.529581 3.066087 3.272942 4.524370 19 H 5.776050 4.597090 3.354299 4.247484 5.423819 20 H 3.784786 3.005490 2.213458 2.717328 3.224873 21 H 4.055412 2.707898 2.169800 3.487121 4.121934 22 H 2.173036 1.097718 2.191213 3.159417 2.904356 23 H 2.205691 1.096134 2.218690 3.289222 3.360604 24 H 1.098488 2.182415 2.972904 2.758181 2.165495 25 H 1.095808 2.213210 3.432681 3.390395 2.213996 6 7 8 9 10 6 H 0.000000 7 H 1.767685 0.000000 8 H 2.446704 3.062117 0.000000 9 H 2.693242 2.468306 1.763419 0.000000 10 C 4.421274 3.316249 3.417973 2.622021 0.000000 11 C 5.301517 4.480999 3.740060 2.899812 1.549356 12 C 5.323043 4.967901 3.213554 3.125126 2.476179 13 C 4.591103 4.342733 2.619213 3.120229 2.384505 14 H 5.391316 4.983265 3.626059 4.099594 2.726238 15 H 4.527263 4.694443 2.370034 3.445731 3.381062 16 H 5.147263 5.072782 2.896537 2.871450 3.164114 17 H 6.383744 6.027784 4.199573 4.211763 3.297214 18 H 5.251189 4.484329 3.832032 2.627480 2.197184 19 H 6.334915 5.375414 4.812182 3.967094 2.196944 20 H 4.189207 2.800993 3.743415 2.538290 1.097130 21 H 5.196191 3.972749 4.295193 3.690071 1.098360 22 H 3.941904 2.849283 3.926000 3.872779 2.581427 23 H 4.243794 3.840739 3.583242 4.252906 3.277357 24 H 2.473598 3.065377 2.698126 3.817390 4.392170 25 H 2.694560 2.481111 3.837292 4.276233 4.419468 11 12 13 14 15 11 C 0.000000 12 C 1.558897 0.000000 13 C 2.462772 1.542245 0.000000 14 H 2.925049 2.175936 1.098952 0.000000 15 H 3.415424 2.215657 1.096907 1.766272 0.000000 16 H 2.193974 1.096302 2.179131 3.050333 2.429018 17 H 2.222616 1.095320 2.202689 2.410980 2.741746 18 H 1.095591 2.197948 3.254844 3.908523 4.053410 19 H 1.095307 2.215084 3.185930 3.331113 4.187808 20 H 2.220138 3.383979 3.368486 3.789107 4.272122 21 H 2.184499 3.037673 2.771238 2.663471 3.822364 22 H 4.063898 4.423950 3.360451 3.330333 3.961279 23 H 4.379656 4.104743 2.653693 2.447049 2.883317 24 H 5.410280 5.030371 3.719758 4.150441 3.440585 25 H 5.770026 5.842658 4.623296 4.902806 4.712167 16 17 18 19 20 16 H 0.000000 17 H 1.757258 0.000000 18 H 2.327056 2.900279 0.000000 19 H 2.972513 2.392162 1.754463 0.000000 20 H 3.875086 4.259540 2.408082 2.806304 0.000000 21 H 3.934984 3.599108 3.027909 2.360297 1.761677 22 H 5.083125 5.187632 4.717382 4.617711 2.756850 23 H 4.736617 4.715049 5.180794 4.984653 3.894022 24 H 5.168469 5.888093 5.831792 6.324836 4.653786 25 H 6.144287 6.748122 6.169433 6.579939 4.364832 21 22 23 24 25 21 H 0.000000 22 H 2.395427 0.000000 23 H 3.153145 1.759050 0.000000 24 H 4.789829 3.047614 2.419053 0.000000 25 H 4.638565 2.410713 2.749719 1.765765 0.000000 Stoichiometry C9H16 Framework group C1[X(C9H16)] Deg. of freedom 69 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 2.488682 0.439924 0.003363 2 6 0 1.228095 1.033734 0.665196 3 6 0 0.006558 0.235823 0.104726 4 6 0 0.647228 -0.893179 -0.766104 5 6 0 2.095589 -1.019706 -0.267773 6 1 0 2.754275 -1.525914 -0.982703 7 1 0 2.126499 -1.594465 0.668330 8 1 0 0.655293 -0.590167 -1.822352 9 1 0 0.093071 -1.837311 -0.709613 10 6 0 -0.901329 -0.355638 1.211534 11 6 0 -2.255118 -0.666925 0.525341 12 6 0 -2.277329 0.198328 -0.771194 13 6 0 -1.014398 1.079695 -0.689228 14 1 0 -1.236155 1.996558 -0.125418 15 1 0 -0.640585 1.388593 -1.673124 16 1 0 -2.232924 -0.445619 -1.657330 17 1 0 -3.191622 0.794462 -0.862943 18 1 0 -2.338839 -1.731275 0.279436 19 1 0 -3.096701 -0.435009 1.186894 20 1 0 -0.454776 -1.233851 1.694262 21 1 0 -1.042641 0.399026 1.996968 22 1 0 1.286564 0.902606 1.753484 23 1 0 1.131015 2.110447 0.484160 24 1 0 2.693867 0.946722 -0.949386 25 1 0 3.385791 0.542857 0.624165 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2018108 1.1604890 1.1236775 Standard basis: 6-31G(d) (6D, 7F) There are 167 symmetry adapted cartesian basis functions of A symmetry. There are 167 symmetry adapted basis functions of A symmetry. 167 basis functions, 316 primitive gaussians, 167 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 486.1341165998 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 167 RedAO= T EigKep= 2.65D-03 NBF= 167 NBsUse= 167 1.00D-06 EigRej= -1.00D+00 NBFU= 167 Initial guess from the checkpoint file: "/tmp/webmo-5066/201050/Gau-10360.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000281 0.000052 -0.000004 Ang= 0.03 deg. 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. SCF Done: E(RB3LYP) = -352.598803468 A.U. after 7 cycles NFock= 7 Conv=0.33D-08 -V/T= 2.0101 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 -0.000009126 -0.000001312 0.000011307 2 6 0.000003309 -0.000003631 0.000008077 3 6 0.000000755 -0.000003893 -0.000016321 4 6 -0.000004347 -0.000006660 0.000009502 5 6 -0.000002256 -0.000000034 -0.000007134 6 1 -0.000015521 -0.000001655 0.000008111 7 1 -0.000009870 0.000001393 0.000000975 8 1 -0.000008351 -0.000000427 -0.000004915 9 1 -0.000009733 -0.000003057 -0.000010016 10 6 0.000008817 0.000004338 0.000005505 11 6 0.000008188 0.000001671 -0.000002439 12 6 0.000007664 0.000009933 -0.000006271 13 6 0.000002482 -0.000001958 -0.000005799 14 1 0.000003549 0.000003222 0.000001359 15 1 0.000000829 0.000003229 0.000003954 16 1 0.000002967 -0.000000892 -0.000008419 17 1 0.000010092 0.000002299 -0.000010421 18 1 0.000003551 -0.000001100 -0.000010180 19 1 0.000014728 0.000003105 -0.000008085 20 1 0.000002704 -0.000002255 0.000000543 21 1 0.000012556 0.000001007 0.000002601 22 1 0.000001053 0.000002850 0.000010814 23 1 0.000000579 0.000004215 0.000010975 24 1 -0.000017275 -0.000004691 0.000004824 25 1 -0.000007344 -0.000005699 0.000011452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017275 RMS 0.000007030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009121 RMS 0.000002112 Search for a local minimum. Step number 18 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 DE= -7.01D-08 DEPred=-9.90D-08 R= 7.09D-01 Trust test= 7.09D-01 RLast= 1.86D-02 DXMaxT set to 1.41D-01 ITU= 0 0 1 1 0 -1 0 -1 1 -1 -1 -1 -1 -1 1 1 1 0 Eigenvalues --- 0.00018 0.00048 0.00398 0.00501 0.01849 Eigenvalues --- 0.01923 0.01985 0.02149 0.03301 0.03908 Eigenvalues --- 0.04074 0.04263 0.04689 0.04890 0.04938 Eigenvalues --- 0.05002 0.05047 0.05201 0.05303 0.05532 Eigenvalues --- 0.05572 0.05633 0.05778 0.06383 0.06781 Eigenvalues --- 0.06969 0.07013 0.07071 0.07139 0.07268 Eigenvalues --- 0.07305 0.07604 0.08577 0.08792 0.08915 Eigenvalues --- 0.09358 0.09998 0.11136 0.11472 0.11855 Eigenvalues --- 0.19128 0.20051 0.21139 0.23749 0.25195 Eigenvalues --- 0.26427 0.26491 0.27194 0.28237 0.28457 Eigenvalues --- 0.28814 0.30226 0.30804 0.31501 0.31893 Eigenvalues --- 0.31906 0.31938 0.31943 0.31960 0.31962 Eigenvalues --- 0.31974 0.32002 0.32016 0.32056 0.32102 Eigenvalues --- 0.32368 0.32589 0.32874 0.34672 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.77391660D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.34027 -0.22661 -0.06482 -0.13516 0.08633 Iteration 1 RMS(Cart)= 0.00165515 RMS(Int)= 0.00000237 Iteration 2 RMS(Cart)= 0.00000179 RMS(Int)= 0.00000195 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91515 0.00000 -0.00016 -0.00002 -0.00017 2.91498 R2 2.90216 0.00000 -0.00002 0.00001 -0.00001 2.90215 R3 2.07584 0.00000 0.00002 0.00000 0.00002 2.07586 R4 2.07078 0.00000 0.00001 -0.00002 -0.00001 2.07077 R5 2.95362 0.00000 -0.00012 -0.00003 -0.00014 2.95348 R6 2.07439 0.00000 0.00003 0.00001 0.00004 2.07443 R7 2.07139 0.00000 0.00000 -0.00001 -0.00001 2.07138 R8 2.95393 -0.00001 0.00017 -0.00002 0.00016 2.95409 R9 2.92701 0.00001 -0.00005 0.00003 -0.00002 2.92699 R10 2.91829 -0.00001 0.00008 -0.00005 0.00003 2.91832 R11 2.90434 0.00000 0.00009 0.00001 0.00010 2.90444 R12 2.07659 0.00000 -0.00004 0.00002 -0.00002 2.07657 R13 2.07153 -0.00001 -0.00001 -0.00001 -0.00002 2.07151 R14 2.07116 -0.00001 0.00000 -0.00003 -0.00003 2.07113 R15 2.07663 0.00000 0.00000 0.00001 0.00001 2.07664 R16 2.92786 0.00000 -0.00006 -0.00001 -0.00007 2.92779 R17 2.07328 0.00000 0.00000 -0.00002 -0.00001 2.07326 R18 2.07560 0.00000 0.00000 0.00000 0.00000 2.07560 R19 2.94589 0.00000 0.00004 -0.00003 0.00001 2.94590 R20 2.07037 0.00000 0.00000 -0.00001 -0.00001 2.07036 R21 2.06983 0.00000 0.00000 0.00000 0.00000 2.06983 R22 2.91442 0.00000 0.00004 0.00002 0.00006 2.91448 R23 2.07171 0.00000 -0.00001 0.00000 0.00000 2.07171 R24 2.06985 0.00000 0.00000 -0.00001 -0.00001 2.06984 R25 2.07672 0.00000 -0.00001 0.00001 0.00000 2.07671 R26 2.07285 0.00000 0.00000 -0.00002 -0.00002 2.07283 A1 1.80538 0.00000 -0.00022 -0.00004 -0.00026 1.80512 A2 1.92533 0.00000 0.00006 0.00002 0.00008 1.92541 A3 1.97119 0.00000 0.00004 0.00000 0.00003 1.97122 A4 1.91046 0.00000 0.00011 0.00001 0.00012 1.91059 A5 1.98105 0.00000 0.00001 0.00001 0.00002 1.98107 A6 1.87036 0.00000 0.00001 0.00000 0.00001 1.87037 A7 1.86324 0.00000 -0.00013 0.00001 -0.00011 1.86313 A8 1.91329 0.00000 -0.00021 -0.00002 -0.00023 1.91305 A9 1.96019 0.00000 0.00027 0.00000 0.00026 1.96045 A10 1.91363 0.00000 -0.00008 -0.00001 -0.00010 1.91353 A11 1.95305 0.00000 0.00012 0.00001 0.00012 1.95317 A12 1.86063 0.00000 0.00002 0.00002 0.00005 1.86068 A13 1.82158 0.00000 0.00007 -0.00001 0.00007 1.82165 A14 1.97882 0.00000 0.00000 -0.00001 -0.00001 1.97881 A15 2.00654 0.00000 -0.00004 -0.00002 -0.00006 2.00648 A16 1.94177 0.00000 0.00019 0.00003 0.00022 1.94199 A17 1.95975 0.00000 -0.00017 0.00002 -0.00016 1.95959 A18 1.76046 0.00000 -0.00004 -0.00001 -0.00005 1.76041 A19 1.83907 0.00000 0.00019 0.00002 0.00022 1.83929 A20 1.91700 0.00000 0.00004 -0.00001 0.00002 1.91703 A21 1.96726 0.00000 -0.00008 0.00003 -0.00006 1.96721 A22 1.90440 0.00000 0.00003 -0.00002 0.00001 1.90441 A23 1.97011 0.00000 -0.00011 -0.00002 -0.00013 1.96997 A24 1.86579 0.00000 -0.00007 0.00001 -0.00006 1.86573 A25 1.79283 0.00000 0.00010 -0.00001 0.00009 1.79292 A26 1.98265 0.00000 0.00004 0.00002 0.00005 1.98270 A27 1.91719 0.00000 -0.00010 -0.00002 -0.00012 1.91707 A28 1.97456 0.00000 -0.00003 -0.00001 -0.00005 1.97451 A29 1.92386 0.00000 0.00002 0.00001 0.00003 1.92389 A30 1.87255 0.00000 -0.00002 0.00001 -0.00001 1.87253 A31 1.84669 0.00000 -0.00005 0.00002 -0.00003 1.84666 A32 1.96221 0.00000 -0.00003 0.00000 -0.00003 1.96219 A33 1.90079 0.00000 0.00000 -0.00001 -0.00001 1.90078 A34 1.97109 0.00000 0.00002 0.00003 0.00005 1.97114 A35 1.92020 0.00000 0.00001 -0.00003 -0.00002 1.92018 A36 1.86263 0.00000 0.00004 -0.00001 0.00003 1.86266 A37 1.84345 0.00000 -0.00002 -0.00002 -0.00004 1.84341 A38 1.94052 0.00000 -0.00007 -0.00001 -0.00009 1.94043 A39 1.94049 0.00000 0.00007 0.00004 0.00010 1.94059 A40 1.92992 0.00000 -0.00003 -0.00004 -0.00006 1.92985 A41 1.95397 0.00000 0.00004 0.00004 0.00008 1.95405 A42 1.85725 0.00000 0.00002 -0.00001 0.00001 1.85726 A43 1.83519 0.00000 0.00002 0.00002 0.00004 1.83524 A44 1.92374 0.00000 0.00001 0.00001 0.00001 1.92375 A45 1.96454 0.00000 -0.00001 0.00001 0.00000 1.96453 A46 1.92353 0.00000 0.00004 0.00001 0.00005 1.92358 A47 1.95732 0.00000 -0.00005 -0.00002 -0.00007 1.95725 A48 1.86063 0.00000 -0.00001 -0.00002 -0.00003 1.86060 A49 1.83011 0.00000 -0.00001 0.00003 0.00001 1.83013 A50 1.90238 0.00000 0.00000 -0.00005 -0.00004 1.90234 A51 1.97114 0.00000 0.00004 0.00001 0.00005 1.97120 A52 1.91645 0.00000 -0.00001 0.00003 0.00002 1.91647 A53 1.97396 0.00000 -0.00002 -0.00001 -0.00004 1.97393 A54 1.86921 0.00000 0.00000 -0.00001 -0.00001 1.86921 D1 -0.50391 0.00000 -0.00200 -0.00016 -0.00216 -0.50607 D2 1.56760 0.00000 -0.00228 -0.00019 -0.00247 1.56513 D3 -2.65065 0.00000 -0.00222 -0.00017 -0.00240 -2.65304 D4 1.53784 0.00000 -0.00196 -0.00016 -0.00212 1.53572 D5 -2.67383 0.00000 -0.00224 -0.00019 -0.00243 -2.67626 D6 -0.60890 0.00000 -0.00218 -0.00017 -0.00236 -0.61125 D7 -2.65282 0.00000 -0.00188 -0.00015 -0.00203 -2.65485 D8 -0.58131 0.00000 -0.00217 -0.00017 -0.00234 -0.58365 D9 1.48363 0.00000 -0.00211 -0.00016 -0.00227 1.48136 D10 0.71906 0.00000 0.00046 0.00007 0.00053 0.71959 D11 2.85808 0.00000 0.00050 0.00006 0.00056 2.85864 D12 -1.32786 0.00000 0.00042 0.00007 0.00050 -1.32737 D13 -1.33312 0.00000 0.00045 0.00007 0.00051 -1.33260 D14 0.80590 0.00000 0.00049 0.00006 0.00055 0.80645 D15 2.90314 0.00000 0.00042 0.00007 0.00048 2.90363 D16 2.86144 0.00000 0.00036 0.00005 0.00040 2.86184 D17 -1.28273 0.00000 0.00040 0.00004 0.00044 -1.28229 D18 0.81451 0.00000 0.00033 0.00005 0.00037 0.81489 D19 0.09394 0.00000 0.00271 0.00018 0.00289 0.09683 D20 2.20977 0.00000 0.00299 0.00021 0.00320 2.21297 D21 -2.06053 0.00000 0.00290 0.00018 0.00308 -2.05745 D22 -1.97735 0.00000 0.00308 0.00021 0.00329 -1.97406 D23 0.13848 0.00000 0.00336 0.00023 0.00360 0.14207 D24 2.15137 0.00000 0.00327 0.00020 0.00348 2.15484 D25 2.24512 0.00000 0.00303 0.00019 0.00322 2.24834 D26 -1.92224 0.00000 0.00331 0.00021 0.00353 -1.91871 D27 0.09065 0.00000 0.00322 0.00018 0.00341 0.09406 D28 0.35281 0.00000 -0.00243 -0.00013 -0.00256 0.35025 D29 -1.69618 0.00000 -0.00259 -0.00011 -0.00271 -1.69889 D30 2.50860 0.00000 -0.00248 -0.00013 -0.00261 2.50599 D31 -1.78743 0.00000 -0.00258 -0.00013 -0.00271 -1.79014 D32 2.44676 0.00000 -0.00274 -0.00012 -0.00286 2.44390 D33 0.36837 0.00000 -0.00263 -0.00013 -0.00276 0.36560 D34 2.53728 0.00000 -0.00254 -0.00015 -0.00268 2.53460 D35 0.48829 0.00000 -0.00270 -0.00013 -0.00283 0.48546 D36 -1.59011 0.00000 -0.00259 -0.00015 -0.00273 -1.59284 D37 2.81384 0.00000 0.00028 -0.00003 0.00025 2.81409 D38 -1.31020 0.00000 0.00026 0.00002 0.00028 -1.30993 D39 0.75030 0.00000 0.00030 -0.00001 0.00029 0.75059 D40 -1.42252 0.00000 0.00050 -0.00003 0.00048 -1.42204 D41 0.73662 0.00000 0.00049 0.00002 0.00051 0.73713 D42 2.79711 0.00000 0.00052 0.00000 0.00052 2.79764 D43 0.65922 0.00000 0.00036 0.00000 0.00036 0.65959 D44 2.81836 0.00000 0.00034 0.00005 0.00039 2.81875 D45 -1.40432 0.00000 0.00038 0.00002 0.00040 -1.40392 D46 -2.86343 0.00000 0.00004 0.00009 0.00013 -2.86330 D47 -0.81231 0.00000 0.00002 0.00011 0.00014 -0.81217 D48 1.26297 0.00000 0.00005 0.00008 0.00013 1.26310 D49 1.34070 0.00000 0.00010 0.00010 0.00020 1.34090 D50 -2.89136 0.00000 0.00009 0.00012 0.00021 -2.89116 D51 -0.81609 0.00000 0.00011 0.00009 0.00020 -0.81589 D52 -0.72804 0.00000 -0.00002 0.00006 0.00005 -0.72799 D53 1.32308 0.00000 -0.00003 0.00009 0.00006 1.32314 D54 -2.88483 0.00000 -0.00001 0.00006 0.00005 -2.88478 D55 -0.66821 0.00000 0.00126 0.00004 0.00130 -0.66691 D56 -2.81267 0.00000 0.00117 0.00002 0.00120 -2.81147 D57 1.37398 0.00000 0.00121 0.00001 0.00122 1.37520 D58 1.38930 0.00000 0.00143 0.00002 0.00145 1.39075 D59 -0.75516 0.00000 0.00134 0.00001 0.00135 -0.75381 D60 -2.85170 0.00000 0.00138 -0.00001 0.00137 -2.85033 D61 -2.82219 0.00000 0.00129 0.00000 0.00129 -2.82090 D62 1.31653 0.00000 0.00120 -0.00001 0.00119 1.31773 D63 -0.78001 0.00000 0.00124 -0.00002 0.00122 -0.77879 D64 -0.34747 0.00000 -0.00055 -0.00005 -0.00060 -0.34807 D65 1.74663 0.00000 -0.00064 -0.00011 -0.00075 1.74587 D66 -2.47062 0.00000 -0.00062 -0.00011 -0.00073 -2.47135 D67 -2.50101 0.00000 -0.00050 -0.00008 -0.00058 -2.50160 D68 -0.40692 0.00000 -0.00059 -0.00014 -0.00073 -0.40765 D69 1.65903 0.00000 -0.00057 -0.00014 -0.00071 1.65831 D70 1.70310 0.00000 -0.00058 -0.00006 -0.00064 1.70246 D71 -2.48599 0.00000 -0.00066 -0.00012 -0.00079 -2.48678 D72 -0.42005 0.00000 -0.00065 -0.00012 -0.00077 -0.42082 D73 -0.10723 0.00000 0.00052 0.00009 0.00060 -0.10663 D74 1.96553 0.00000 0.00058 0.00011 0.00069 1.96622 D75 -2.24298 0.00000 0.00057 0.00010 0.00067 -2.24231 D76 -2.20829 0.00000 0.00064 0.00013 0.00077 -2.20752 D77 -0.13553 0.00000 0.00070 0.00016 0.00086 -0.13467 D78 1.93915 0.00000 0.00069 0.00014 0.00083 1.93998 D79 2.00718 0.00000 0.00060 0.00014 0.00075 2.00793 D80 -2.20324 0.00000 0.00067 0.00017 0.00084 -2.20241 D81 -0.12856 0.00000 0.00066 0.00015 0.00081 -0.12776 D82 0.52500 0.00000 -0.00032 -0.00008 -0.00040 0.52460 D83 -1.51649 0.00000 -0.00031 -0.00005 -0.00037 -1.51686 D84 2.67998 0.00000 -0.00029 -0.00006 -0.00035 2.67964 D85 -1.54789 0.00000 -0.00036 -0.00010 -0.00047 -1.54836 D86 2.69379 0.00000 -0.00035 -0.00008 -0.00043 2.69336 D87 0.60709 0.00000 -0.00033 -0.00008 -0.00041 0.60667 D88 2.66541 0.00000 -0.00035 -0.00007 -0.00042 2.66499 D89 0.62391 0.00000 -0.00034 -0.00004 -0.00038 0.62353 D90 -1.46280 0.00000 -0.00032 -0.00004 -0.00036 -1.46316 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.006578 0.001800 NO RMS Displacement 0.001655 0.001200 NO Predicted change in Energy=-4.615709D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037717 0.086324 -0.022248 2 6 0 -0.015340 -0.073346 1.511842 3 6 0 1.486244 -0.053367 1.944911 4 6 0 2.265707 0.265793 0.627989 5 6 0 1.230996 0.900868 -0.314515 6 1 0 1.535308 0.876484 -1.367134 7 1 0 1.068237 1.953949 -0.045932 8 1 0 2.637009 -0.666037 0.179269 9 1 0 3.138092 0.907560 0.797456 10 6 0 1.794176 0.990446 3.047047 11 6 0 3.141366 0.554930 3.676173 12 6 0 3.310026 -0.950149 3.306757 13 6 0 1.986508 -1.347952 2.622161 14 1 0 1.254744 -1.661021 3.379921 15 1 0 2.099541 -2.182171 1.918967 16 1 0 4.148934 -1.078308 2.612723 17 1 0 3.527530 -1.575224 4.179503 18 1 0 3.973729 1.144938 3.276960 19 1 0 3.141653 0.713173 4.759987 20 1 0 1.815701 2.016014 2.657911 21 1 0 0.997721 0.955749 3.802595 22 1 0 -0.544827 0.767943 1.977574 23 1 0 -0.524398 -0.985875 1.842971 24 1 0 0.037341 -0.895549 -0.509068 25 1 0 -0.955312 0.559859 -0.389085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542539 0.000000 3 C 2.492325 1.562914 0.000000 4 C 2.400162 2.469693 1.563237 0.000000 5 C 1.535752 2.416200 2.465911 1.536965 0.000000 6 H 2.215283 3.405170 3.440446 2.210642 1.095996 7 H 2.170649 2.776818 2.857884 2.176689 1.098912 8 H 2.785824 3.026877 2.194793 1.098873 2.162380 9 H 3.381140 3.378854 2.229044 1.096194 2.207610 10 C 3.686983 2.600549 1.548894 2.568912 3.409589 11 C 4.899437 3.878640 2.471179 3.184621 4.437880 12 C 4.833626 3.879247 2.446431 3.121685 4.567520 13 C 3.625953 2.620081 1.544307 2.580475 3.775189 14 H 4.037131 2.761076 2.167348 3.508245 4.495853 15 H 3.671819 3.014235 2.215539 2.772501 3.904861 16 H 5.082075 4.423015 2.930255 3.048331 4.582600 17 H 5.755558 4.682305 3.387669 4.194615 5.621503 18 H 5.300674 4.529076 3.065596 3.272199 4.525578 19 H 5.776773 4.597353 3.354492 4.247451 5.425533 20 H 3.787098 3.005263 2.213424 2.717786 3.228118 21 H 4.056779 2.707929 2.169784 3.487400 4.124079 22 H 2.172799 1.097739 2.191087 3.157948 2.902566 23 H 2.205790 1.096128 2.218703 3.290523 3.360945 24 H 1.098500 2.182400 2.971633 2.758120 2.165589 25 H 1.095804 2.213147 3.432896 3.390557 2.213999 6 7 8 9 10 6 H 0.000000 7 H 1.767671 0.000000 8 H 2.446319 3.062040 0.000000 9 H 2.693573 2.467901 1.763363 0.000000 10 C 4.423234 3.319917 3.417376 2.621763 0.000000 11 C 5.302619 4.484326 3.738112 2.900237 1.549320 12 C 5.322731 4.969902 3.211675 3.126857 2.476118 13 C 4.589790 4.343327 2.618374 3.121383 2.384454 14 H 5.390006 4.983900 3.625579 4.100455 2.726182 15 H 4.524620 4.693815 2.369405 3.447146 3.381022 16 H 5.146991 5.074813 2.894406 2.874138 3.164374 17 H 6.383181 6.029717 4.197800 4.213564 3.296913 18 H 5.252198 4.487538 3.829119 2.627276 2.197085 19 H 6.336294 5.379167 4.810392 3.967298 2.196983 20 H 4.192629 2.805944 3.743209 2.537456 1.097123 21 H 5.198210 3.976498 4.294875 3.689766 1.098361 22 H 3.940281 2.846605 3.926102 3.869892 2.581514 23 H 4.244472 3.840183 3.586739 4.253473 3.275886 24 H 2.473920 3.065433 2.699028 3.817442 4.391970 25 H 2.694442 2.481127 3.838049 4.276066 4.421775 11 12 13 14 15 11 C 0.000000 12 C 1.558903 0.000000 13 C 2.462843 1.542277 0.000000 14 H 2.925328 2.175976 1.098949 0.000000 15 H 3.415391 2.215652 1.096896 1.766257 0.000000 16 H 2.193989 1.096300 2.179193 3.050324 2.428955 17 H 2.222616 1.095314 2.202661 2.410860 2.741817 18 H 1.095587 2.197904 3.254583 3.908566 4.052948 19 H 1.095305 2.215145 3.186360 3.331936 4.188127 20 H 2.220137 3.384099 3.368489 3.789004 4.272161 21 H 2.184457 3.037278 2.770949 2.663118 3.822120 22 H 4.064311 4.424755 3.361571 3.332401 3.962233 23 H 4.378646 4.104480 2.653844 2.446096 2.884780 24 H 5.408799 5.027322 3.715981 4.146354 3.435610 25 H 5.771405 5.842301 4.621867 4.901231 4.709348 16 17 18 19 20 16 H 0.000000 17 H 1.757233 0.000000 18 H 2.326958 2.900511 0.000000 19 H 2.972333 2.392200 1.754463 0.000000 20 H 3.875673 4.259412 2.408128 2.806112 0.000000 21 H 3.934886 3.598307 3.027988 2.360484 1.761691 22 H 5.083645 5.188739 4.716766 4.618977 2.755472 23 H 4.737203 4.714322 5.179753 4.983540 3.892496 24 H 5.165673 5.884393 5.830330 6.323581 4.655053 25 H 6.143921 6.747329 6.170710 6.581912 4.368419 21 22 23 24 25 21 H 0.000000 22 H 2.396962 0.000000 23 H 3.150695 1.759095 0.000000 24 H 4.789580 3.047871 2.419876 0.000000 25 H 4.641255 2.410990 2.749010 1.765778 0.000000 Stoichiometry C9H16 Framework group C1[X(C9H16)] Deg. of freedom 69 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 2.488244 0.440897 0.001992 2 6 0 1.228011 1.033375 0.665476 3 6 0 0.006555 0.235346 0.105211 4 6 0 0.647239 -0.895136 -0.763836 5 6 0 2.096429 -1.019430 -0.267189 6 1 0 2.754746 -1.525674 -0.982412 7 1 0 2.129232 -1.593125 0.669510 8 1 0 0.653613 -0.594646 -1.820807 9 1 0 0.094015 -1.839622 -0.704414 10 6 0 -0.902567 -0.353939 1.212149 11 6 0 -2.255795 -0.665821 0.525201 12 6 0 -2.276776 0.198018 -0.772304 13 6 0 -1.013312 1.078711 -0.690710 14 1 0 -1.234854 1.996522 -0.128366 15 1 0 -0.638658 1.385959 -1.674791 16 1 0 -2.232416 -0.446926 -1.657715 17 1 0 -3.190606 0.794680 -0.865154 18 1 0 -2.339288 -1.730419 0.280314 19 1 0 -3.097961 -0.433227 1.185769 20 1 0 -0.456760 -1.231499 1.696735 21 1 0 -1.044342 0.402096 1.996182 22 1 0 1.287579 0.900795 1.753549 23 1 0 1.130112 2.110261 0.485949 24 1 0 2.691175 0.947236 -0.951498 25 1 0 3.386252 0.545463 0.621212 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2018938 1.1603581 1.1236964 Standard basis: 6-31G(d) (6D, 7F) There are 167 symmetry adapted cartesian basis functions of A symmetry. There are 167 symmetry adapted basis functions of A symmetry. 167 basis functions, 316 primitive gaussians, 167 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 486.1314100892 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 167 RedAO= T EigKep= 2.65D-03 NBF= 167 NBsUse= 167 1.00D-06 EigRej= -1.00D+00 NBFU= 167 Initial guess from the checkpoint file: "/tmp/webmo-5066/201050/Gau-10360.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000531 0.000097 0.000022 Ang= 0.06 deg. 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. SCF Done: E(RB3LYP) = -352.598803407 A.U. after 7 cycles NFock= 7 Conv=0.32D-08 -V/T= 2.0101 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 -0.000006364 -0.000004830 0.000008903 2 6 -0.000005200 0.000000968 0.000008353 3 6 0.000007632 -0.000003275 -0.000004841 4 6 -0.000005693 -0.000004472 0.000000119 5 6 -0.000010572 0.000002918 0.000002037 6 1 -0.000012750 -0.000002535 -0.000000556 7 1 -0.000008839 -0.000002517 0.000001924 8 1 -0.000007970 -0.000000042 -0.000004691 9 1 -0.000004305 0.000000607 -0.000006699 10 6 0.000004949 0.000001909 0.000002695 11 6 0.000008796 0.000000116 -0.000011503 12 6 0.000003664 0.000003202 -0.000004355 13 6 0.000003670 0.000001410 0.000002411 14 1 0.000008601 0.000002186 0.000004241 15 1 0.000001411 -0.000000741 0.000000472 16 1 0.000004021 -0.000000923 -0.000009799 17 1 0.000011400 0.000000635 -0.000006743 18 1 0.000007161 0.000001336 -0.000011775 19 1 0.000012228 0.000002515 -0.000007021 20 1 0.000002981 0.000001793 -0.000004253 21 1 0.000007937 0.000002280 0.000002487 22 1 0.000001062 -0.000000736 0.000007913 23 1 -0.000000853 0.000000567 0.000011564 24 1 -0.000011906 -0.000001134 0.000007807 25 1 -0.000011059 -0.000001237 0.000011311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012750 RMS 0.000006078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003971 RMS 0.000000995 Search for a local minimum. Step number 19 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= 6.11D-08 DEPred=-4.62D-09 R=-1.32D+01 Trust test=-1.32D+01 RLast= 1.56D-02 DXMaxT set to 7.07D-02 ITU= -1 0 0 1 1 0 -1 0 -1 1 -1 -1 -1 -1 -1 1 1 1 0 Eigenvalues --- 0.00017 0.00044 0.00372 0.00500 0.01789 Eigenvalues --- 0.01924 0.02018 0.02158 0.03320 0.03913 Eigenvalues --- 0.04033 0.04265 0.04682 0.04891 0.04915 Eigenvalues --- 0.05020 0.05052 0.05204 0.05301 0.05516 Eigenvalues --- 0.05547 0.05643 0.05778 0.06365 0.06768 Eigenvalues --- 0.06934 0.07021 0.07079 0.07140 0.07275 Eigenvalues --- 0.07301 0.07591 0.08593 0.08796 0.08909 Eigenvalues --- 0.09375 0.10006 0.11131 0.11481 0.11858 Eigenvalues --- 0.19120 0.20086 0.21118 0.23591 0.25164 Eigenvalues --- 0.26443 0.26497 0.27215 0.28235 0.28384 Eigenvalues --- 0.28833 0.30230 0.30741 0.31420 0.31875 Eigenvalues --- 0.31901 0.31938 0.31943 0.31961 0.31970 Eigenvalues --- 0.31975 0.31998 0.32015 0.32042 0.32095 Eigenvalues --- 0.32299 0.32536 0.32837 0.34888 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-5.76102636D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.72635 0.31541 -0.06194 0.03662 -0.01644 Iteration 1 RMS(Cart)= 0.00072966 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91498 0.00000 0.00007 0.00000 0.00007 2.91505 R2 2.90215 0.00000 0.00001 0.00001 0.00001 2.90216 R3 2.07586 0.00000 -0.00001 0.00000 -0.00001 2.07586 R4 2.07077 0.00000 0.00000 0.00000 0.00000 2.07077 R5 2.95348 0.00000 0.00006 0.00000 0.00006 2.95354 R6 2.07443 0.00000 -0.00002 0.00000 -0.00002 2.07441 R7 2.07138 0.00000 0.00000 0.00000 0.00000 2.07138 R8 2.95409 0.00000 -0.00007 -0.00003 -0.00010 2.95399 R9 2.92699 0.00000 0.00001 0.00001 0.00002 2.92701 R10 2.91832 0.00000 -0.00001 0.00000 -0.00001 2.91831 R11 2.90444 0.00000 -0.00004 0.00000 -0.00004 2.90441 R12 2.07657 0.00000 0.00001 0.00000 0.00000 2.07657 R13 2.07151 0.00000 0.00001 0.00000 0.00000 2.07151 R14 2.07113 0.00000 0.00001 0.00000 0.00000 2.07114 R15 2.07664 0.00000 0.00000 0.00000 0.00000 2.07664 R16 2.92779 0.00000 0.00000 0.00000 0.00000 2.92779 R17 2.07326 0.00000 0.00001 0.00000 0.00001 2.07327 R18 2.07560 0.00000 0.00000 0.00000 0.00000 2.07560 R19 2.94590 0.00000 0.00000 -0.00001 -0.00001 2.94589 R20 2.07036 0.00000 0.00000 0.00000 0.00000 2.07036 R21 2.06983 0.00000 0.00000 0.00000 0.00000 2.06983 R22 2.91448 0.00000 -0.00001 0.00000 -0.00001 2.91447 R23 2.07171 0.00000 0.00000 0.00000 0.00000 2.07171 R24 2.06984 0.00000 0.00000 0.00000 0.00000 2.06985 R25 2.07671 0.00000 0.00000 0.00000 0.00000 2.07671 R26 2.07283 0.00000 0.00001 0.00000 0.00000 2.07284 A1 1.80512 0.00000 0.00010 -0.00001 0.00010 1.80521 A2 1.92541 0.00000 -0.00003 0.00002 -0.00001 1.92540 A3 1.97122 0.00000 -0.00002 0.00000 -0.00002 1.97120 A4 1.91059 0.00000 -0.00004 0.00002 -0.00002 1.91057 A5 1.98107 0.00000 -0.00001 -0.00001 -0.00001 1.98106 A6 1.87037 0.00000 -0.00001 -0.00002 -0.00003 1.87034 A7 1.86313 0.00000 0.00004 0.00001 0.00005 1.86318 A8 1.91305 0.00000 0.00010 -0.00002 0.00008 1.91313 A9 1.96045 0.00000 -0.00011 0.00001 -0.00009 1.96036 A10 1.91353 0.00000 0.00004 -0.00001 0.00003 1.91355 A11 1.95317 0.00000 -0.00004 0.00001 -0.00003 1.95314 A12 1.86068 0.00000 -0.00002 0.00000 -0.00003 1.86066 A13 1.82165 0.00000 -0.00003 0.00000 -0.00003 1.82162 A14 1.97881 0.00000 0.00000 -0.00002 -0.00002 1.97879 A15 2.00648 0.00000 0.00002 0.00002 0.00004 2.00652 A16 1.94199 0.00000 -0.00008 0.00000 -0.00009 1.94190 A17 1.95959 0.00000 0.00009 0.00002 0.00010 1.95969 A18 1.76041 0.00000 0.00001 -0.00001 0.00000 1.76041 A19 1.83929 0.00000 -0.00010 0.00000 -0.00009 1.83920 A20 1.91703 0.00000 0.00000 0.00001 0.00001 1.91704 A21 1.96721 0.00000 0.00003 0.00000 0.00003 1.96724 A22 1.90441 0.00000 0.00000 -0.00002 -0.00002 1.90439 A23 1.96997 0.00000 0.00005 -0.00001 0.00004 1.97001 A24 1.86573 0.00000 0.00003 0.00001 0.00003 1.86577 A25 1.79292 0.00000 -0.00004 0.00000 -0.00004 1.79287 A26 1.98270 0.00000 -0.00002 0.00001 -0.00001 1.98269 A27 1.91707 0.00000 0.00005 -0.00002 0.00003 1.91711 A28 1.97451 0.00000 0.00001 0.00000 0.00002 1.97453 A29 1.92389 0.00000 -0.00001 0.00000 -0.00001 1.92388 A30 1.87253 0.00000 0.00000 0.00000 0.00001 1.87254 A31 1.84666 0.00000 -0.00001 0.00000 0.00000 1.84665 A32 1.96219 0.00000 0.00002 0.00000 0.00002 1.96220 A33 1.90078 0.00000 0.00000 0.00000 0.00000 1.90078 A34 1.97114 0.00000 -0.00002 0.00001 -0.00001 1.97113 A35 1.92018 0.00000 0.00001 0.00000 0.00001 1.92019 A36 1.86266 0.00000 -0.00001 0.00000 -0.00001 1.86266 A37 1.84341 0.00000 0.00001 0.00000 0.00001 1.84341 A38 1.94043 0.00000 0.00000 0.00001 0.00002 1.94045 A39 1.94059 0.00000 -0.00001 -0.00001 -0.00003 1.94056 A40 1.92985 0.00000 0.00000 0.00001 0.00001 1.92987 A41 1.95405 0.00000 -0.00001 -0.00001 -0.00001 1.95404 A42 1.85726 0.00000 0.00000 0.00000 0.00000 1.85725 A43 1.83524 0.00000 0.00000 0.00000 0.00000 1.83524 A44 1.92375 0.00000 0.00000 0.00001 0.00001 1.92376 A45 1.96453 0.00000 -0.00001 0.00002 0.00000 1.96454 A46 1.92358 0.00000 0.00001 -0.00002 -0.00001 1.92357 A47 1.95725 0.00000 0.00000 0.00001 0.00001 1.95725 A48 1.86060 0.00000 0.00000 -0.00001 -0.00001 1.86059 A49 1.83013 0.00000 0.00002 -0.00001 0.00002 1.83014 A50 1.90234 0.00000 0.00000 -0.00001 0.00000 1.90233 A51 1.97120 0.00000 -0.00003 0.00002 -0.00001 1.97119 A52 1.91647 0.00000 -0.00001 0.00000 -0.00001 1.91646 A53 1.97393 0.00000 0.00001 0.00000 0.00000 1.97393 A54 1.86921 0.00000 0.00000 0.00000 0.00000 1.86921 D1 -0.50607 0.00000 0.00089 0.00002 0.00091 -0.50516 D2 1.56513 0.00000 0.00101 0.00001 0.00101 1.56614 D3 -2.65304 0.00000 0.00098 0.00000 0.00097 -2.65207 D4 1.53572 0.00000 0.00088 0.00005 0.00093 1.53665 D5 -2.67626 0.00000 0.00100 0.00003 0.00103 -2.67523 D6 -0.61125 0.00000 0.00097 0.00002 0.00099 -0.61026 D7 -2.65485 0.00000 0.00083 0.00004 0.00087 -2.65398 D8 -0.58365 0.00000 0.00096 0.00002 0.00098 -0.58267 D9 1.48136 0.00000 0.00093 0.00001 0.00094 1.48230 D10 0.71959 0.00000 -0.00020 -0.00001 -0.00021 0.71938 D11 2.85864 0.00000 -0.00022 0.00000 -0.00022 2.85842 D12 -1.32737 0.00000 -0.00019 0.00000 -0.00019 -1.32756 D13 -1.33260 0.00000 -0.00020 -0.00003 -0.00024 -1.33284 D14 0.80645 0.00000 -0.00022 -0.00002 -0.00025 0.80620 D15 2.90363 0.00000 -0.00019 -0.00002 -0.00022 2.90341 D16 2.86184 0.00000 -0.00016 -0.00002 -0.00018 2.86166 D17 -1.28229 0.00000 -0.00018 -0.00001 -0.00019 -1.28248 D18 0.81489 0.00000 -0.00015 -0.00001 -0.00016 0.81473 D19 0.09683 0.00000 -0.00120 -0.00003 -0.00123 0.09560 D20 2.21297 0.00000 -0.00132 -0.00005 -0.00137 2.21159 D21 -2.05745 0.00000 -0.00130 -0.00006 -0.00136 -2.05881 D22 -1.97406 0.00000 -0.00136 -0.00001 -0.00137 -1.97543 D23 0.14207 0.00000 -0.00148 -0.00002 -0.00151 0.14056 D24 2.15484 0.00000 -0.00146 -0.00004 -0.00150 2.15334 D25 2.24834 0.00000 -0.00133 0.00000 -0.00133 2.24700 D26 -1.91871 0.00000 -0.00145 -0.00002 -0.00147 -1.92019 D27 0.09406 0.00000 -0.00143 -0.00003 -0.00146 0.09259 D28 0.35025 0.00000 0.00108 0.00003 0.00110 0.35135 D29 -1.69889 0.00000 0.00114 0.00004 0.00118 -1.69772 D30 2.50599 0.00000 0.00109 0.00002 0.00111 2.50710 D31 -1.79014 0.00000 0.00114 0.00006 0.00120 -1.78894 D32 2.44390 0.00000 0.00120 0.00007 0.00127 2.44517 D33 0.36560 0.00000 0.00115 0.00005 0.00120 0.36681 D34 2.53460 0.00000 0.00113 0.00006 0.00119 2.53579 D35 0.48546 0.00000 0.00119 0.00007 0.00126 0.48672 D36 -1.59284 0.00000 0.00114 0.00005 0.00119 -1.59165 D37 2.81409 0.00000 0.00002 -0.00001 0.00001 2.81410 D38 -1.30993 0.00000 0.00000 0.00001 0.00001 -1.30992 D39 0.75059 0.00000 0.00001 0.00000 0.00001 0.75059 D40 -1.42204 0.00000 -0.00008 -0.00003 -0.00010 -1.42214 D41 0.73713 0.00000 -0.00009 -0.00001 -0.00010 0.73702 D42 2.79764 0.00000 -0.00009 -0.00002 -0.00010 2.79753 D43 0.65959 0.00000 -0.00001 -0.00001 -0.00002 0.65956 D44 2.81875 0.00000 -0.00003 0.00000 -0.00002 2.81873 D45 -1.40392 0.00000 -0.00002 -0.00001 -0.00003 -1.40395 D46 -2.86330 0.00000 0.00003 0.00000 0.00003 -2.86327 D47 -0.81217 0.00000 0.00004 -0.00001 0.00002 -0.81215 D48 1.26310 0.00000 0.00002 0.00000 0.00002 1.26312 D49 1.34090 0.00000 -0.00001 -0.00002 -0.00003 1.34087 D50 -2.89116 0.00000 -0.00001 -0.00003 -0.00004 -2.89120 D51 -0.81589 0.00000 -0.00002 -0.00002 -0.00004 -0.81593 D52 -0.72799 0.00000 0.00004 -0.00002 0.00002 -0.72797 D53 1.32314 0.00000 0.00005 -0.00003 0.00002 1.32315 D54 -2.88478 0.00000 0.00004 -0.00002 0.00001 -2.88477 D55 -0.66691 0.00000 -0.00056 -0.00002 -0.00057 -0.66749 D56 -2.81147 0.00000 -0.00052 -0.00003 -0.00055 -2.81202 D57 1.37520 0.00000 -0.00053 -0.00004 -0.00056 1.37463 D58 1.39075 0.00000 -0.00061 -0.00001 -0.00062 1.39012 D59 -0.75381 0.00000 -0.00057 -0.00003 -0.00060 -0.75441 D60 -2.85033 0.00000 -0.00058 -0.00003 -0.00061 -2.85094 D61 -2.82090 0.00000 -0.00055 -0.00002 -0.00057 -2.82147 D62 1.31773 0.00000 -0.00051 -0.00003 -0.00054 1.31718 D63 -0.77879 0.00000 -0.00052 -0.00004 -0.00056 -0.77935 D64 -0.34807 0.00000 -0.00003 0.00004 0.00001 -0.34807 D65 1.74587 0.00000 -0.00002 0.00006 0.00004 1.74591 D66 -2.47135 0.00000 -0.00003 0.00006 0.00003 -2.47132 D67 -2.50160 0.00000 -0.00004 0.00004 -0.00001 -2.50161 D68 -0.40765 0.00000 -0.00003 0.00006 0.00002 -0.40763 D69 1.65831 0.00000 -0.00004 0.00005 0.00002 1.65833 D70 1.70246 0.00000 -0.00003 0.00004 0.00000 1.70246 D71 -2.48678 0.00000 -0.00002 0.00006 0.00004 -2.48674 D72 -0.42082 0.00000 -0.00002 0.00005 0.00003 -0.42079 D73 -0.10663 0.00000 0.00007 -0.00005 0.00001 -0.10662 D74 1.96622 0.00000 0.00008 -0.00007 0.00000 1.96622 D75 -2.24231 0.00000 0.00007 -0.00007 0.00000 -2.24231 D76 -2.20752 0.00000 0.00006 -0.00008 -0.00002 -2.20754 D77 -0.13467 0.00000 0.00006 -0.00009 -0.00003 -0.13470 D78 1.93998 0.00000 0.00006 -0.00009 -0.00003 1.93995 D79 2.00793 0.00000 0.00005 -0.00008 -0.00002 2.00791 D80 -2.20241 0.00000 0.00006 -0.00009 -0.00003 -2.20244 D81 -0.12776 0.00000 0.00006 -0.00009 -0.00003 -0.12779 D82 0.52460 0.00000 -0.00007 0.00005 -0.00002 0.52458 D83 -1.51686 0.00000 -0.00008 0.00007 -0.00002 -1.51688 D84 2.67964 0.00000 -0.00008 0.00007 -0.00002 2.67962 D85 -1.54836 0.00000 -0.00008 0.00005 -0.00002 -1.54838 D86 2.69336 0.00000 -0.00009 0.00007 -0.00002 2.69334 D87 0.60667 0.00000 -0.00009 0.00007 -0.00002 0.60665 D88 2.66499 0.00000 -0.00008 0.00007 -0.00001 2.66498 D89 0.62353 0.00000 -0.00010 0.00009 -0.00001 0.62352 D90 -1.46316 0.00000 -0.00010 0.00009 -0.00001 -1.46317 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.002795 0.001800 NO RMS Displacement 0.000730 0.001200 YES Predicted change in Energy=-5.326887D-09 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5425 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5358 -DE/DX = 0.0 ! ! R3 R(1,24) 1.0985 -DE/DX = 0.0 ! ! R4 R(1,25) 1.0958 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5629 -DE/DX = 0.0 ! ! R6 R(2,22) 1.0977 -DE/DX = 0.0 ! ! R7 R(2,23) 1.0961 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5632 -DE/DX = 0.0 ! ! R9 R(3,10) 1.5489 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5443 -DE/DX = 0.0 ! ! R11 R(4,5) 1.537 -DE/DX = 0.0 ! ! R12 R(4,8) 1.0989 -DE/DX = 0.0 ! ! R13 R(4,9) 1.0962 -DE/DX = 0.0 ! ! R14 R(5,6) 1.096 -DE/DX = 0.0 ! ! R15 R(5,7) 1.0989 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5493 -DE/DX = 0.0 ! ! R17 R(10,20) 1.0971 -DE/DX = 0.0 ! ! R18 R(10,21) 1.0984 -DE/DX = 0.0 ! ! R19 R(11,12) 1.5589 -DE/DX = 0.0 ! ! R20 R(11,18) 1.0956 -DE/DX = 0.0 ! ! R21 R(11,19) 1.0953 -DE/DX = 0.0 ! ! R22 R(12,13) 1.5423 -DE/DX = 0.0 ! ! R23 R(12,16) 1.0963 -DE/DX = 0.0 ! ! R24 R(12,17) 1.0953 -DE/DX = 0.0 ! ! R25 R(13,14) 1.0989 -DE/DX = 0.0 ! ! R26 R(13,15) 1.0969 -DE/DX = 0.0 ! ! A1 A(2,1,5) 103.4256 -DE/DX = 0.0 ! ! A2 A(2,1,24) 110.3179 -DE/DX = 0.0 ! ! A3 A(2,1,25) 112.9427 -DE/DX = 0.0 ! ! A4 A(5,1,24) 109.4686 -DE/DX = 0.0 ! ! A5 A(5,1,25) 113.507 -DE/DX = 0.0 ! ! A6 A(24,1,25) 107.1644 -DE/DX = 0.0 ! ! A7 A(1,2,3) 106.7495 -DE/DX = 0.0 ! ! A8 A(1,2,22) 109.6099 -DE/DX = 0.0 ! ! A9 A(1,2,23) 112.3257 -DE/DX = 0.0 ! ! A10 A(3,2,22) 109.6369 -DE/DX = 0.0 ! ! A11 A(3,2,23) 111.9086 -DE/DX = 0.0 ! ! A12 A(22,2,23) 106.6092 -DE/DX = 0.0 ! ! A13 A(2,3,4) 104.3731 -DE/DX = 0.0 ! ! A14 A(2,3,10) 113.3776 -DE/DX = 0.0 ! ! A15 A(2,3,13) 114.9628 -DE/DX = 0.0 ! ! A16 A(4,3,10) 111.2677 -DE/DX = 0.0 ! ! A17 A(4,3,13) 112.2763 -DE/DX = 0.0 ! ! A18 A(10,3,13) 100.864 -DE/DX = 0.0 ! ! A19 A(3,4,5) 105.3837 -DE/DX = 0.0 ! ! A20 A(3,4,8) 109.8375 -DE/DX = 0.0 ! ! A21 A(3,4,9) 112.7127 -DE/DX = 0.0 ! ! A22 A(5,4,8) 109.1145 -DE/DX = 0.0 ! ! A23 A(5,4,9) 112.8712 -DE/DX = 0.0 ! ! A24 A(8,4,9) 106.8985 -DE/DX = 0.0 ! ! A25 A(1,5,4) 102.7266 -DE/DX = 0.0 ! ! A26 A(1,5,6) 113.6004 -DE/DX = 0.0 ! ! A27 A(1,5,7) 109.8402 -DE/DX = 0.0 ! ! A28 A(4,5,6) 113.1311 -DE/DX = 0.0 ! ! A29 A(4,5,7) 110.2307 -DE/DX = 0.0 ! ! A30 A(6,5,7) 107.2883 -DE/DX = 0.0 ! ! A31 A(3,10,11) 105.8057 -DE/DX = 0.0 ! ! A32 A(3,10,20) 112.4249 -DE/DX = 0.0 ! ! A33 A(3,10,21) 108.9065 -DE/DX = 0.0 ! ! A34 A(11,10,20) 112.938 -DE/DX = 0.0 ! ! A35 A(11,10,21) 110.0183 -DE/DX = 0.0 ! ! A36 A(20,10,21) 106.7228 -DE/DX = 0.0 ! ! A37 A(10,11,12) 105.6194 -DE/DX = 0.0 ! ! A38 A(10,11,18) 111.1787 -DE/DX = 0.0 ! ! A39 A(10,11,19) 111.1875 -DE/DX = 0.0 ! ! A40 A(12,11,18) 110.5725 -DE/DX = 0.0 ! ! A41 A(12,11,19) 111.959 -DE/DX = 0.0 ! ! A42 A(18,11,19) 106.4129 -DE/DX = 0.0 ! ! A43 A(11,12,13) 105.1513 -DE/DX = 0.0 ! ! A44 A(11,12,16) 110.223 -DE/DX = 0.0 ! ! A45 A(11,12,17) 112.5595 -DE/DX = 0.0 ! ! A46 A(13,12,16) 110.2132 -DE/DX = 0.0 ! ! A47 A(13,12,17) 112.1419 -DE/DX = 0.0 ! ! A48 A(16,12,17) 106.6044 -DE/DX = 0.0 ! ! A49 A(3,13,12) 104.8586 -DE/DX = 0.0 ! ! A50 A(3,13,14) 108.9959 -DE/DX = 0.0 ! ! A51 A(3,13,15) 112.9412 -DE/DX = 0.0 ! ! A52 A(12,13,14) 109.8058 -DE/DX = 0.0 ! ! A53 A(12,13,15) 113.0976 -DE/DX = 0.0 ! ! A54 A(14,13,15) 107.0976 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -28.9956 -DE/DX = 0.0 ! ! D2 D(5,1,2,22) 89.6755 -DE/DX = 0.0 ! ! D3 D(5,1,2,23) -152.0082 -DE/DX = 0.0 ! ! D4 D(24,1,2,3) 87.9904 -DE/DX = 0.0 ! ! D5 D(24,1,2,22) -153.3385 -DE/DX = 0.0 ! ! D6 D(24,1,2,23) -35.0222 -DE/DX = 0.0 ! ! D7 D(25,1,2,3) -152.1115 -DE/DX = 0.0 ! ! D8 D(25,1,2,22) -33.4404 -DE/DX = 0.0 ! ! D9 D(25,1,2,23) 84.8759 -DE/DX = 0.0 ! ! D10 D(2,1,5,4) 41.2294 -DE/DX = 0.0 ! ! D11 D(2,1,5,6) 163.788 -DE/DX = 0.0 ! ! D12 D(2,1,5,7) -76.0525 -DE/DX = 0.0 ! ! D13 D(24,1,5,4) -76.3524 -DE/DX = 0.0 ! ! D14 D(24,1,5,6) 46.2062 -DE/DX = 0.0 ! ! D15 D(24,1,5,7) 166.3656 -DE/DX = 0.0 ! ! D16 D(25,1,5,4) 163.9715 -DE/DX = 0.0 ! ! D17 D(25,1,5,6) -73.4699 -DE/DX = 0.0 ! ! D18 D(25,1,5,7) 46.6895 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 5.5482 -DE/DX = 0.0 ! ! D20 D(1,2,3,10) 126.7937 -DE/DX = 0.0 ! ! D21 D(1,2,3,13) -117.8831 -DE/DX = 0.0 ! ! D22 D(22,2,3,4) -113.1053 -DE/DX = 0.0 ! ! D23 D(22,2,3,10) 8.1402 -DE/DX = 0.0 ! ! D24 D(22,2,3,13) 123.4634 -DE/DX = 0.0 ! ! D25 D(23,2,3,4) 128.8204 -DE/DX = 0.0 ! ! D26 D(23,2,3,10) -109.9342 -DE/DX = 0.0 ! ! D27 D(23,2,3,13) 5.389 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) 20.0677 -DE/DX = 0.0 ! ! D29 D(2,3,4,8) -97.3395 -DE/DX = 0.0 ! ! D30 D(2,3,4,9) 143.5828 -DE/DX = 0.0 ! ! D31 D(10,3,4,5) -102.5675 -DE/DX = 0.0 ! ! D32 D(10,3,4,8) 140.0254 -DE/DX = 0.0 ! ! D33 D(10,3,4,9) 20.9476 -DE/DX = 0.0 ! ! D34 D(13,3,4,5) 145.2219 -DE/DX = 0.0 ! ! D35 D(13,3,4,8) 27.8147 -DE/DX = 0.0 ! ! D36 D(13,3,4,9) -91.2631 -DE/DX = 0.0 ! ! D37 D(2,3,10,11) 161.2357 -DE/DX = 0.0 ! ! D38 D(2,3,10,20) -75.0532 -DE/DX = 0.0 ! ! D39 D(2,3,10,21) 43.0055 -DE/DX = 0.0 ! ! D40 D(4,3,10,11) -81.4769 -DE/DX = 0.0 ! ! D41 D(4,3,10,20) 42.2342 -DE/DX = 0.0 ! ! D42 D(4,3,10,21) 160.2929 -DE/DX = 0.0 ! ! D43 D(13,3,10,11) 37.7915 -DE/DX = 0.0 ! ! D44 D(13,3,10,20) 161.5025 -DE/DX = 0.0 ! ! D45 D(13,3,10,21) -80.4387 -DE/DX = 0.0 ! ! D46 D(2,3,13,12) -164.0551 -DE/DX = 0.0 ! ! D47 D(2,3,13,14) -46.534 -DE/DX = 0.0 ! ! D48 D(2,3,13,15) 72.3702 -DE/DX = 0.0 ! ! D49 D(4,3,13,12) 76.8278 -DE/DX = 0.0 ! ! D50 D(4,3,13,14) -165.651 -DE/DX = 0.0 ! ! D51 D(4,3,13,15) -46.7469 -DE/DX = 0.0 ! ! D52 D(10,3,13,12) -41.7109 -DE/DX = 0.0 ! ! D53 D(10,3,13,14) 75.8102 -DE/DX = 0.0 ! ! D54 D(10,3,13,15) -165.2856 -DE/DX = 0.0 ! ! D55 D(3,4,5,1) -38.2113 -DE/DX = 0.0 ! ! D56 D(3,4,5,6) -161.0855 -DE/DX = 0.0 ! ! D57 D(3,4,5,7) 78.7929 -DE/DX = 0.0 ! ! D58 D(8,4,5,1) 79.6839 -DE/DX = 0.0 ! ! D59 D(8,4,5,6) -43.1903 -DE/DX = 0.0 ! ! D60 D(8,4,5,7) -163.3119 -DE/DX = 0.0 ! ! D61 D(9,4,5,1) -161.6256 -DE/DX = 0.0 ! ! D62 D(9,4,5,6) 75.5002 -DE/DX = 0.0 ! ! D63 D(9,4,5,7) -44.6214 -DE/DX = 0.0 ! ! D64 D(3,10,11,12) -19.9432 -DE/DX = 0.0 ! ! D65 D(3,10,11,18) 100.0312 -DE/DX = 0.0 ! ! D66 D(3,10,11,19) -141.5979 -DE/DX = 0.0 ! ! D67 D(20,10,11,12) -143.3309 -DE/DX = 0.0 ! ! D68 D(20,10,11,18) -23.3565 -DE/DX = 0.0 ! ! D69 D(20,10,11,19) 95.0143 -DE/DX = 0.0 ! ! D70 D(21,10,11,12) 97.5437 -DE/DX = 0.0 ! ! D71 D(21,10,11,18) -142.4819 -DE/DX = 0.0 ! ! D72 D(21,10,11,19) -24.111 -DE/DX = 0.0 ! ! D73 D(10,11,12,13) -6.1093 -DE/DX = 0.0 ! ! D74 D(10,11,12,16) 112.6561 -DE/DX = 0.0 ! ! D75 D(10,11,12,17) -128.475 -DE/DX = 0.0 ! ! D76 D(18,11,12,13) -126.4814 -DE/DX = 0.0 ! ! D77 D(18,11,12,16) -7.716 -DE/DX = 0.0 ! ! D78 D(18,11,12,17) 111.1529 -DE/DX = 0.0 ! ! D79 D(19,11,12,13) 115.0458 -DE/DX = 0.0 ! ! D80 D(19,11,12,16) -126.1888 -DE/DX = 0.0 ! ! D81 D(19,11,12,17) -7.3199 -DE/DX = 0.0 ! ! D82 D(11,12,13,3) 30.0576 -DE/DX = 0.0 ! ! D83 D(11,12,13,14) -86.9097 -DE/DX = 0.0 ! ! D84 D(11,12,13,15) 153.5319 -DE/DX = 0.0 ! ! D85 D(16,12,13,3) -88.7145 -DE/DX = 0.0 ! ! D86 D(16,12,13,14) 154.3183 -DE/DX = 0.0 ! ! D87 D(16,12,13,15) 34.7599 -DE/DX = 0.0 ! ! D88 D(17,12,13,3) 152.6927 -DE/DX = 0.0 ! ! D89 D(17,12,13,14) 35.7255 -DE/DX = 0.0 ! ! D90 D(17,12,13,15) -83.8329 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037717 0.086324 -0.022248 2 6 0 -0.015340 -0.073346 1.511842 3 6 0 1.486244 -0.053367 1.944911 4 6 0 2.265707 0.265793 0.627989 5 6 0 1.230996 0.900868 -0.314515 6 1 0 1.535308 0.876484 -1.367134 7 1 0 1.068237 1.953949 -0.045932 8 1 0 2.637009 -0.666037 0.179269 9 1 0 3.138092 0.907560 0.797456 10 6 0 1.794176 0.990446 3.047047 11 6 0 3.141366 0.554930 3.676173 12 6 0 3.310026 -0.950149 3.306757 13 6 0 1.986508 -1.347952 2.622161 14 1 0 1.254744 -1.661021 3.379921 15 1 0 2.099541 -2.182171 1.918967 16 1 0 4.148934 -1.078308 2.612723 17 1 0 3.527530 -1.575224 4.179503 18 1 0 3.973729 1.144938 3.276960 19 1 0 3.141653 0.713173 4.759987 20 1 0 1.815701 2.016014 2.657911 21 1 0 0.997721 0.955749 3.802595 22 1 0 -0.544827 0.767943 1.977574 23 1 0 -0.524398 -0.985875 1.842971 24 1 0 0.037341 -0.895549 -0.509068 25 1 0 -0.955312 0.559859 -0.389085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542539 0.000000 3 C 2.492325 1.562914 0.000000 4 C 2.400162 2.469693 1.563237 0.000000 5 C 1.535752 2.416200 2.465911 1.536965 0.000000 6 H 2.215283 3.405170 3.440446 2.210642 1.095996 7 H 2.170649 2.776818 2.857884 2.176689 1.098912 8 H 2.785824 3.026877 2.194793 1.098873 2.162380 9 H 3.381140 3.378854 2.229044 1.096194 2.207610 10 C 3.686983 2.600549 1.548894 2.568912 3.409589 11 C 4.899437 3.878640 2.471179 3.184621 4.437880 12 C 4.833626 3.879247 2.446431 3.121685 4.567520 13 C 3.625953 2.620081 1.544307 2.580475 3.775189 14 H 4.037131 2.761076 2.167348 3.508245 4.495853 15 H 3.671819 3.014235 2.215539 2.772501 3.904861 16 H 5.082075 4.423015 2.930255 3.048331 4.582600 17 H 5.755558 4.682305 3.387669 4.194615 5.621503 18 H 5.300674 4.529076 3.065596 3.272199 4.525578 19 H 5.776773 4.597353 3.354492 4.247451 5.425533 20 H 3.787098 3.005263 2.213424 2.717786 3.228118 21 H 4.056779 2.707929 2.169784 3.487400 4.124079 22 H 2.172799 1.097739 2.191087 3.157948 2.902566 23 H 2.205790 1.096128 2.218703 3.290523 3.360945 24 H 1.098500 2.182400 2.971633 2.758120 2.165589 25 H 1.095804 2.213147 3.432896 3.390557 2.213999 6 7 8 9 10 6 H 0.000000 7 H 1.767671 0.000000 8 H 2.446319 3.062040 0.000000 9 H 2.693573 2.467901 1.763363 0.000000 10 C 4.423234 3.319917 3.417376 2.621763 0.000000 11 C 5.302619 4.484326 3.738112 2.900237 1.549320 12 C 5.322731 4.969902 3.211675 3.126857 2.476118 13 C 4.589790 4.343327 2.618374 3.121383 2.384454 14 H 5.390006 4.983900 3.625579 4.100455 2.726182 15 H 4.524620 4.693815 2.369405 3.447146 3.381022 16 H 5.146991 5.074813 2.894406 2.874138 3.164374 17 H 6.383181 6.029717 4.197800 4.213564 3.296913 18 H 5.252198 4.487538 3.829119 2.627276 2.197085 19 H 6.336294 5.379167 4.810392 3.967298 2.196983 20 H 4.192629 2.805944 3.743209 2.537456 1.097123 21 H 5.198210 3.976498 4.294875 3.689766 1.098361 22 H 3.940281 2.846605 3.926102 3.869892 2.581514 23 H 4.244472 3.840183 3.586739 4.253473 3.275886 24 H 2.473920 3.065433 2.699028 3.817442 4.391970 25 H 2.694442 2.481127 3.838049 4.276066 4.421775 11 12 13 14 15 11 C 0.000000 12 C 1.558903 0.000000 13 C 2.462843 1.542277 0.000000 14 H 2.925328 2.175976 1.098949 0.000000 15 H 3.415391 2.215652 1.096896 1.766257 0.000000 16 H 2.193989 1.096300 2.179193 3.050324 2.428955 17 H 2.222616 1.095314 2.202661 2.410860 2.741817 18 H 1.095587 2.197904 3.254583 3.908566 4.052948 19 H 1.095305 2.215145 3.186360 3.331936 4.188127 20 H 2.220137 3.384099 3.368489 3.789004 4.272161 21 H 2.184457 3.037278 2.770949 2.663118 3.822120 22 H 4.064311 4.424755 3.361571 3.332401 3.962233 23 H 4.378646 4.104480 2.653844 2.446096 2.884780 24 H 5.408799 5.027322 3.715981 4.146354 3.435610 25 H 5.771405 5.842301 4.621867 4.901231 4.709348 16 17 18 19 20 16 H 0.000000 17 H 1.757233 0.000000 18 H 2.326958 2.900511 0.000000 19 H 2.972333 2.392200 1.754463 0.000000 20 H 3.875673 4.259412 2.408128 2.806112 0.000000 21 H 3.934886 3.598307 3.027988 2.360484 1.761691 22 H 5.083645 5.188739 4.716766 4.618977 2.755472 23 H 4.737203 4.714322 5.179753 4.983540 3.892496 24 H 5.165673 5.884393 5.830330 6.323581 4.655053 25 H 6.143921 6.747329 6.170710 6.581912 4.368419 21 22 23 24 25 21 H 0.000000 22 H 2.396962 0.000000 23 H 3.150695 1.759095 0.000000 24 H 4.789580 3.047871 2.419876 0.000000 25 H 4.641255 2.410990 2.749010 1.765778 0.000000 Stoichiometry C9H16 Framework group C1[X(C9H16)] Deg. of freedom 69 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 2.488244 0.440897 0.001992 2 6 0 1.228011 1.033375 0.665476 3 6 0 0.006555 0.235346 0.105211 4 6 0 0.647239 -0.895136 -0.763836 5 6 0 2.096429 -1.019430 -0.267189 6 1 0 2.754746 -1.525674 -0.982412 7 1 0 2.129232 -1.593125 0.669510 8 1 0 0.653613 -0.594646 -1.820807 9 1 0 0.094015 -1.839622 -0.704414 10 6 0 -0.902567 -0.353939 1.212149 11 6 0 -2.255795 -0.665821 0.525201 12 6 0 -2.276776 0.198018 -0.772304 13 6 0 -1.013312 1.078711 -0.690710 14 1 0 -1.234854 1.996522 -0.128366 15 1 0 -0.638658 1.385959 -1.674791 16 1 0 -2.232416 -0.446926 -1.657715 17 1 0 -3.190606 0.794680 -0.865154 18 1 0 -2.339288 -1.730419 0.280314 19 1 0 -3.097961 -0.433227 1.185769 20 1 0 -0.456760 -1.231499 1.696735 21 1 0 -1.044342 0.402096 1.996182 22 1 0 1.287579 0.900795 1.753549 23 1 0 1.130112 2.110261 0.485949 24 1 0 2.691175 0.947236 -0.951498 25 1 0 3.386252 0.545463 0.621212 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2018938 1.1603581 1.1236964 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18202 -10.17299 -10.17253 -10.17224 -10.17195 Alpha occ. eigenvalues -- -10.17035 -10.17011 -10.17002 -10.16947 -0.84455 Alpha occ. eigenvalues -- -0.79237 -0.70338 -0.69844 -0.69644 -0.61488 Alpha occ. eigenvalues -- -0.56636 -0.55602 -0.51851 -0.47491 -0.46887 Alpha occ. eigenvalues -- -0.45299 -0.42246 -0.41900 -0.39808 -0.38036 Alpha occ. eigenvalues -- -0.36592 -0.33080 -0.32972 -0.32678 -0.32484 Alpha occ. eigenvalues -- -0.31846 -0.30515 -0.30328 -0.29684 -0.29093 Alpha virt. eigenvalues -- 0.07593 0.09935 0.10535 0.10878 0.14409 Alpha virt. eigenvalues -- 0.14606 0.15557 0.15872 0.17193 0.17880 Alpha virt. eigenvalues -- 0.18665 0.18868 0.19172 0.20311 0.20884 Alpha virt. eigenvalues -- 0.21579 0.22064 0.23452 0.23842 0.24861 Alpha virt. eigenvalues -- 0.26192 0.27671 0.30996 0.31252 0.32759 Alpha virt. eigenvalues -- 0.34815 0.51424 0.52523 0.53392 0.54515 Alpha virt. eigenvalues -- 0.56742 0.57093 0.58093 0.60278 0.61034 Alpha virt. eigenvalues -- 0.64479 0.65117 0.65773 0.66217 0.67831 Alpha virt. eigenvalues -- 0.69771 0.70700 0.72419 0.75522 0.76207 Alpha virt. eigenvalues -- 0.80657 0.82318 0.83156 0.84238 0.85079 Alpha virt. eigenvalues -- 0.86033 0.86423 0.87065 0.87969 0.89392 Alpha virt. eigenvalues -- 0.89952 0.90751 0.91503 0.94195 0.94885 Alpha virt. eigenvalues -- 0.95184 0.95943 0.96885 0.98072 0.98823 Alpha virt. eigenvalues -- 0.99115 1.00166 1.10575 1.16667 1.21422 Alpha virt. eigenvalues -- 1.25546 1.31167 1.33588 1.38886 1.46422 Alpha virt. eigenvalues -- 1.53232 1.59845 1.62669 1.64865 1.73431 Alpha virt. eigenvalues -- 1.74196 1.78382 1.79186 1.80699 1.81801 Alpha virt. eigenvalues -- 1.82777 1.85215 1.88882 1.91159 1.96122 Alpha virt. eigenvalues -- 1.96834 1.98132 1.98891 2.00647 2.02771 Alpha virt. eigenvalues -- 2.03864 2.05400 2.06330 2.12902 2.16415 Alpha virt. eigenvalues -- 2.17799 2.20205 2.23081 2.23967 2.24465 Alpha virt. eigenvalues -- 2.30422 2.34109 2.36427 2.40204 2.41046 Alpha virt. eigenvalues -- 2.44335 2.47434 2.54349 2.56002 2.58968 Alpha virt. eigenvalues -- 2.59744 2.65858 2.67041 2.68701 2.70353 Alpha virt. eigenvalues -- 2.77833 2.86577 2.89634 4.12664 4.20726 Alpha virt. eigenvalues -- 4.27848 4.30840 4.31901 4.52631 4.56479 Alpha virt. eigenvalues -- 4.64209 4.79553 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.026925 0.366885 -0.053176 -0.069911 0.381948 -0.030128 2 C 0.366885 5.105742 0.384948 -0.081564 -0.073117 0.005643 3 C -0.053176 0.384948 4.786302 0.393458 -0.050094 0.004497 4 C -0.069911 -0.081564 0.393458 5.100859 0.372796 -0.029301 5 C 0.381948 -0.073117 -0.050094 0.372796 5.021162 0.368543 6 H -0.030128 0.005643 0.004497 -0.029301 0.368543 0.597433 7 H -0.039942 -0.000722 -0.003538 -0.037869 0.374398 -0.037602 8 H -0.001761 0.001507 -0.038477 0.364550 -0.038177 -0.006321 9 H 0.005414 0.005781 -0.034390 0.363459 -0.029128 0.001199 10 C 0.002277 -0.040866 0.393541 -0.049280 0.000579 -0.000085 11 C -0.000159 0.005268 -0.052528 -0.004073 -0.000098 0.000001 12 C -0.000171 0.005051 -0.051850 -0.002829 0.000026 0.000006 13 C 0.003050 -0.039835 0.393266 -0.049971 0.003520 -0.000182 14 H 0.000000 -0.007943 -0.037929 0.005834 -0.000164 0.000004 15 H 0.000107 0.000608 -0.029714 -0.008444 0.000188 -0.000022 16 H 0.000010 -0.000070 -0.002713 0.003364 -0.000015 0.000001 17 H 0.000002 -0.000145 0.004379 0.000007 -0.000001 0.000000 18 H 0.000004 -0.000087 0.000446 0.000982 0.000014 0.000000 19 H 0.000002 -0.000155 0.003227 0.000125 -0.000002 0.000000 20 H 0.000074 0.000419 -0.031811 -0.007358 0.000888 -0.000078 21 H 0.000031 -0.007792 -0.037191 0.005859 -0.000134 0.000005 22 H -0.035902 0.367751 -0.038329 0.003278 -0.000172 -0.000117 23 H -0.029179 0.362085 -0.032563 0.004795 0.005159 -0.000173 24 H 0.374448 -0.035007 -0.002498 -0.000817 -0.040631 -0.005660 25 H 0.367899 -0.029111 0.004297 0.005626 -0.029609 0.001059 7 8 9 10 11 12 1 C -0.039942 -0.001761 0.005414 0.002277 -0.000159 -0.000171 2 C -0.000722 0.001507 0.005781 -0.040866 0.005268 0.005051 3 C -0.003538 -0.038477 -0.034390 0.393541 -0.052528 -0.051850 4 C -0.037869 0.364550 0.363459 -0.049280 -0.004073 -0.002829 5 C 0.374398 -0.038177 -0.029128 0.000579 -0.000098 0.000026 6 H -0.037602 -0.006321 0.001199 -0.000085 0.000001 0.000006 7 H 0.609153 0.005630 -0.005944 0.001263 0.000035 -0.000010 8 H 0.005630 0.615477 -0.037864 0.005361 0.000165 -0.000734 9 H -0.005944 -0.037864 0.601735 -0.008965 0.001734 0.000610 10 C 0.001263 0.005361 -0.008965 5.102439 0.365329 -0.073803 11 C 0.000035 0.000165 0.001734 0.365329 5.038085 0.374486 12 C -0.000010 -0.000734 0.000610 -0.073803 0.374486 5.030565 13 C 0.000063 -0.007881 0.002131 -0.078878 -0.074709 0.372096 14 H 0.000007 0.000170 -0.000191 -0.002099 -0.000022 -0.037568 15 H 0.000001 0.006275 -0.000052 0.006723 0.005209 -0.031097 16 H 0.000003 0.000945 -0.000521 0.002184 -0.033416 0.375713 17 H 0.000000 -0.000038 0.000036 0.004311 -0.032456 0.371329 18 H -0.000016 -0.000139 0.001614 -0.032984 0.374280 -0.032765 19 H 0.000000 0.000007 -0.000094 -0.029410 0.372088 -0.033069 20 H 0.001911 0.000095 0.001657 0.361812 -0.030914 0.004834 21 H -0.000147 -0.000223 0.000233 0.366432 -0.036198 0.001007 22 H 0.002111 -0.000120 -0.000162 -0.010384 0.000325 -0.000193 23 H -0.000079 -0.000063 -0.000149 0.003312 -0.000192 0.000223 24 H 0.005730 0.003179 -0.000063 0.000023 0.000007 -0.000018 25 H -0.005678 -0.000091 -0.000178 -0.000149 0.000003 0.000002 13 14 15 16 17 18 1 C 0.003050 0.000000 0.000107 0.000010 0.000002 0.000004 2 C -0.039835 -0.007943 0.000608 -0.000070 -0.000145 -0.000087 3 C 0.393266 -0.037929 -0.029714 -0.002713 0.004379 0.000446 4 C -0.049971 0.005834 -0.008444 0.003364 0.000007 0.000982 5 C 0.003520 -0.000164 0.000188 -0.000015 -0.000001 0.000014 6 H -0.000182 0.000004 -0.000022 0.000001 0.000000 0.000000 7 H 0.000063 0.000007 0.000001 0.000003 0.000000 -0.000016 8 H -0.007881 0.000170 0.006275 0.000945 -0.000038 -0.000139 9 H 0.002131 -0.000191 -0.000052 -0.000521 0.000036 0.001614 10 C -0.078878 -0.002099 0.006723 0.002184 0.004311 -0.032984 11 C -0.074709 -0.000022 0.005209 -0.033416 -0.032456 0.374280 12 C 0.372096 -0.037568 -0.031097 0.375713 0.371329 -0.032765 13 C 5.092198 0.367346 0.360505 -0.034808 -0.029233 0.003204 14 H 0.367346 0.617322 -0.037362 0.005239 -0.007488 -0.000095 15 H 0.360505 -0.037362 0.603463 -0.006610 0.002096 -0.000168 16 H -0.034808 0.005239 -0.006610 0.598507 -0.038165 -0.010459 17 H -0.029233 -0.007488 0.002096 -0.038165 0.596692 0.003703 18 H 0.003204 -0.000095 -0.000168 -0.010459 0.003703 0.598056 19 H 0.003573 0.000339 -0.000120 0.004270 -0.007814 -0.038178 20 H 0.006704 -0.000115 -0.000217 -0.000138 -0.000112 -0.007580 21 H -0.001566 0.002566 -0.000141 -0.000123 -0.000005 0.004856 22 H 0.004269 0.000365 -0.000140 0.000000 0.000005 -0.000006 23 H -0.009140 0.004022 0.001289 -0.000003 -0.000008 0.000001 24 H 0.000273 0.000024 0.000132 0.000001 0.000000 0.000000 25 H -0.000088 -0.000001 -0.000004 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000002 0.000074 0.000031 -0.035902 -0.029179 0.374448 2 C -0.000155 0.000419 -0.007792 0.367751 0.362085 -0.035007 3 C 0.003227 -0.031811 -0.037191 -0.038329 -0.032563 -0.002498 4 C 0.000125 -0.007358 0.005859 0.003278 0.004795 -0.000817 5 C -0.000002 0.000888 -0.000134 -0.000172 0.005159 -0.040631 6 H 0.000000 -0.000078 0.000005 -0.000117 -0.000173 -0.005660 7 H 0.000000 0.001911 -0.000147 0.002111 -0.000079 0.005730 8 H 0.000007 0.000095 -0.000223 -0.000120 -0.000063 0.003179 9 H -0.000094 0.001657 0.000233 -0.000162 -0.000149 -0.000063 10 C -0.029410 0.361812 0.366432 -0.010384 0.003312 0.000023 11 C 0.372088 -0.030914 -0.036198 0.000325 -0.000192 0.000007 12 C -0.033069 0.004834 0.001007 -0.000193 0.000223 -0.000018 13 C 0.003573 0.006704 -0.001566 0.004269 -0.009140 0.000273 14 H 0.000339 -0.000115 0.002566 0.000365 0.004022 0.000024 15 H -0.000120 -0.000217 -0.000141 -0.000140 0.001289 0.000132 16 H 0.004270 -0.000138 -0.000123 0.000000 -0.000003 0.000001 17 H -0.007814 -0.000112 -0.000005 0.000005 -0.000008 0.000000 18 H -0.038178 -0.007580 0.004856 -0.000006 0.000001 0.000000 19 H 0.596645 0.002904 -0.008633 -0.000013 0.000007 0.000000 20 H 0.002904 0.604033 -0.038395 0.002157 -0.000150 0.000009 21 H -0.008633 -0.038395 0.615402 0.003753 0.000684 -0.000005 22 H -0.000013 0.002157 0.003753 0.606969 -0.037305 0.005232 23 H 0.000007 -0.000150 0.000684 -0.037305 0.600669 -0.007487 24 H 0.000000 0.000009 -0.000005 0.005232 -0.007487 0.609333 25 H 0.000000 -0.000013 -0.000001 -0.007392 0.002109 -0.037826 25 1 C 0.367899 2 C -0.029111 3 C 0.004297 4 C 0.005626 5 C -0.029609 6 H 0.001059 7 H -0.005678 8 H -0.000091 9 H -0.000178 10 C -0.000149 11 C 0.000003 12 C 0.000002 13 C -0.000088 14 H -0.000001 15 H -0.000004 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H -0.000013 21 H -0.000001 22 H -0.007392 23 H 0.002109 24 H -0.037826 25 H 0.598021 Mulliken charges: 1 1 C -0.268751 2 C -0.295274 3 C 0.128442 4 C -0.283575 5 C -0.267877 6 H 0.131280 7 H 0.131241 8 H 0.128528 9 H 0.132097 10 C -0.288684 11 C -0.272250 12 C -0.271839 13 C -0.285906 14 H 0.127742 15 H 0.127493 16 H 0.136802 17 H 0.132904 18 H 0.135316 19 H 0.134298 20 H 0.129385 21 H 0.129727 22 H 0.134020 23 H 0.132135 24 H 0.131620 25 H 0.131127 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006004 2 C -0.029119 3 C 0.128442 4 C -0.022951 5 C -0.005356 10 C -0.029572 11 C -0.002635 12 C -0.002134 13 C -0.030671 Electronic spatial extent (au): = 1271.4058 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0259 Y= -0.0058 Z= 0.0077 Tot= 0.0276 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.5803 YY= -57.9787 ZZ= -57.8098 XY= -0.2480 XZ= -0.2204 YZ= 0.0623 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4574 YY= 0.1442 ZZ= 0.3131 XY= -0.2480 XZ= -0.2204 YZ= 0.0623 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6812 YYY= -0.5923 ZZZ= -0.8557 XYY= -0.9317 XXY= 0.9811 XXZ= 1.0075 XZZ= 1.4763 YZZ= 0.1647 YYZ= 0.1868 XYZ= -1.1960 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1130.3486 YYYY= -333.0275 ZZZZ= -293.0553 XXXY= -6.4646 XXXZ= -2.0671 YYYX= 1.4721 YYYZ= -0.0966 ZZZX= -0.7200 ZZZY= 0.2960 XXYY= -245.1267 XXZZ= -234.7303 YYZZ= -105.3610 XXYZ= 2.1603 YYXZ= -0.5684 ZZXY= -0.7856 N-N= 4.861314100892D+02 E-N=-1.787085549159D+03 KE= 3.490577055465D+02 B after Tr= -0.001383 0.015363 0.000514 Rot= 0.999999 -0.000953 0.000033 0.000678 Ang= -0.13 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,1,B4,2,A3,3,D2,0 H,5,B5,1,A4,2,D3,0 H,5,B6,1,A5,2,D4,0 H,4,B7,5,A6,1,D5,0 H,4,B8,5,A7,1,D6,0 C,3,B9,2,A8,1,D7,0 C,10,B10,3,A9,2,D8,0 C,11,B11,10,A10,3,D9,0 C,3,B12,2,A11,1,D10,0 H,13,B13,3,A12,2,D11,0 H,13,B14,3,A13,2,D12,0 H,12,B15,11,A14,10,D13,0 H,12,B16,11,A15,10,D14,0 H,11,B17,10,A16,3,D15,0 H,11,B18,10,A17,3,D16,0 H,10,B19,3,A18,2,D17,0 H,10,B20,3,A19,2,D18,0 H,2,B21,1,A20,5,D19,0 H,2,B22,1,A21,5,D20,0 H,1,B23,2,A22,3,D21,0 H,1,B24,2,A23,3,D22,0 Variables: B1=1.54253916 B2=1.56291381 B3=1.56323686 B4=1.53575178 B5=1.09599577 B6=1.09891211 B7=1.09887333 B8=1.09619371 B9=1.54889397 B10=1.54932036 B11=1.55890284 B12=1.54430687 B13=1.09894931 B14=1.09689599 B15=1.09630017 B16=1.09531404 B17=1.09558656 B18=1.09530504 B19=1.09712323 B20=1.09836119 B21=1.09773878 B22=1.09612823 B23=1.09850014 B24=1.09580362 A1=106.74946938 A2=104.37306267 A3=103.4256143 A4=113.60036816 A5=109.84023244 A6=109.11450394 A7=112.87122279 A8=113.37758368 A9=105.80569581 A10=105.61940327 A11=114.96283822 A12=108.99590783 A13=112.94115893 A14=110.22299966 A15=112.55950786 A16=111.17871125 A17=111.18753001 A18=112.42493715 A19=108.9065028 A20=109.60992536 A21=112.32568428 A22=110.31786206 A23=112.94268949 D1=5.54817797 D2=-28.99564828 D3=163.78804159 D4=-76.05251634 D5=79.68389153 D6=-161.62563051 D7=126.79365122 D8=161.23570564 D9=-19.9432144 D10=-117.88313917 D11=-46.53396841 D12=72.37017921 D13=112.65612641 D14=-128.47500003 D15=100.0312009 D16=-141.59793549 D17=-75.05323639 D18=43.00547925 D19=89.67545488 D20=-152.00820994 D21=87.99039942 D22=-152.11154923 1\1\GINC-COMPUTE-0-42\FOpt\RB3LYP\6-31G(d)\C9H16\BESSELMAN\15-Oct-2013 \0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C9H16 spiro\\0,1\C,- 0.0377817852,0.0805585481,-0.0220574775\C,-0.0154041223,-0.0791113668, 1.5120324206\C,1.4861789998,-0.0591322922,1.9451011659\C,2.2656422489, 0.2600274041,0.6281791417\C,1.2309311289,0.8951020376,-0.3143244325\H, 1.5352431322,0.870717966,-1.3669432332\H,1.0681721178,1.9481833628,-0. 0457409978\H,2.6369442123,-0.6718029436,0.1794591373\H,3.1380277876,0. 9017944431,0.7976465015\C,1.7941113534,0.9846801727,3.0472380559\C,3.1 413011214,0.5491644598,3.6763639345\C,3.3099613105,-0.9559147622,3.306 9477311\C,1.9864435289,-1.3537174098,2.6223518535\H,1.2546797906,-1.66 67863322,3.3801112233\H,2.0994763245,-2.1879365954,1.919157185\H,4.148 8690456,-1.0840737784,2.6129137624\H,3.5274650416,-1.5809900607,4.1796 938796\H,3.9736647775,1.1391726679,3.2771509944\H,3.1415879992,0.70740 68922,4.7601777447\H,1.8156362909,2.0102478427,2.6581018103\H,0.997656 2518,0.9499829492,3.8027859946\H,-0.5448912295,0.7621776121,1.97776483 17\H,-0.5244626366,-0.9916408956,1.843161361\H,0.0372767908,-0.9013145 736,-0.5088777046\H,-0.9553767767,0.5540937526,-0.388894522\\Version=E M64L-G09RevD.01\State=1-A\HF=-352.5988034\RMSD=3.180e-09\RMSF=6.078e-0 6\Dipole=-0.0061541,0.0051579,-0.0073122\Quadrupole=-0.2147172,0.11662 4,0.0980933,0.0070855,-0.341288,0.0497447\PG=C01 [X(C9H16)]\\@ THE MORE PROGRESS PHYSICAL SCIENCES MAKE, THE MORE THEY TEND TO ENTER THE DOMAIN OF MATHEMATICS, WHICH IS A KIND OF CENTRE TO WHICH THEY ALL CONVERGE. WE MAY EVEN JUDGE THE DEGREE OF PERFECTION TO WHICH A SCIENCE HAS ARRIVED BY THE FACILITY WITH WHICH IT MAY BE SUBMITTED TO CALCULATION. -- ADOLPHE QUETELET, 1796-1874 Job cpu time: 0 days 0 hours 27 minutes 40.2 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 15 17:20:28 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/tmp/webmo-5066/201050/Gau-10360.chk" ----------- C9H16 spiro ----------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0377172765,0.0863242342,-0.0222481016 C,0,-0.0153396136,-0.0733456807,1.5118417965 C,0,1.4862435085,-0.0533666061,1.9449105418 C,0,2.2657067575,0.2657930902,0.6279885176 C,0,1.2309956376,0.9008677237,-0.3145150566 H,0,1.5353076408,0.876483652,-1.3671338573 H,0,1.0682366265,1.9539490489,-0.0459316219 H,0,2.637008721,-0.6660372575,0.1792685132 H,0,3.1380922962,0.9075601291,0.7974558774 C,0,1.7941758621,0.9904458588,3.0470474318 C,0,3.1413656301,0.5549301458,3.6761733104 C,0,3.3100258192,-0.9501490761,3.306757107 C,0,1.9865080376,-1.3479517237,2.6221612294 H,0,1.2547442993,-1.6610206461,3.3799205992 H,0,2.0995408332,-2.1821709093,1.9189665609 H,0,4.1489335543,-1.0783080923,2.6127231383 H,0,3.5275295503,-1.5752243746,4.1795032555 H,0,3.9737292862,1.144938354,3.2769603703 H,0,3.1416525079,0.7131725782,4.7599871206 H,0,1.8157007996,2.0160135288,2.6579111862 H,0,0.9977207605,0.9557486352,3.8025953705 H,0,-0.5448267208,0.7679432982,1.9775742076 H,0,-0.5243981279,-0.9858752096,1.8429707369 H,0,0.0373412994,-0.8955488876,-0.5090683287 H,0,-0.955312268,0.5598594387,-0.3890851461 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5425 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.5358 calculate D2E/DX2 analytically ! ! R3 R(1,24) 1.0985 calculate D2E/DX2 analytically ! ! R4 R(1,25) 1.0958 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5629 calculate D2E/DX2 analytically ! ! R6 R(2,22) 1.0977 calculate D2E/DX2 analytically ! ! R7 R(2,23) 1.0961 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5632 calculate D2E/DX2 analytically ! ! R9 R(3,10) 1.5489 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5443 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.537 calculate D2E/DX2 analytically ! ! R12 R(4,8) 1.0989 calculate D2E/DX2 analytically ! ! R13 R(4,9) 1.0962 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.096 calculate D2E/DX2 analytically ! ! R15 R(5,7) 1.0989 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.5493 calculate D2E/DX2 analytically ! ! R17 R(10,20) 1.0971 calculate D2E/DX2 analytically ! ! R18 R(10,21) 1.0984 calculate D2E/DX2 analytically ! ! R19 R(11,12) 1.5589 calculate D2E/DX2 analytically ! ! R20 R(11,18) 1.0956 calculate D2E/DX2 analytically ! ! R21 R(11,19) 1.0953 calculate D2E/DX2 analytically ! ! R22 R(12,13) 1.5423 calculate D2E/DX2 analytically ! ! R23 R(12,16) 1.0963 calculate D2E/DX2 analytically ! ! R24 R(12,17) 1.0953 calculate D2E/DX2 analytically ! ! R25 R(13,14) 1.0989 calculate D2E/DX2 analytically ! ! R26 R(13,15) 1.0969 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 103.4256 calculate D2E/DX2 analytically ! ! A2 A(2,1,24) 110.3179 calculate D2E/DX2 analytically ! ! A3 A(2,1,25) 112.9427 calculate D2E/DX2 analytically ! ! A4 A(5,1,24) 109.4686 calculate D2E/DX2 analytically ! ! A5 A(5,1,25) 113.507 calculate D2E/DX2 analytically ! ! A6 A(24,1,25) 107.1644 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 106.7495 calculate D2E/DX2 analytically ! ! A8 A(1,2,22) 109.6099 calculate D2E/DX2 analytically ! ! A9 A(1,2,23) 112.3257 calculate D2E/DX2 analytically ! ! A10 A(3,2,22) 109.6369 calculate D2E/DX2 analytically ! ! A11 A(3,2,23) 111.9086 calculate D2E/DX2 analytically ! ! A12 A(22,2,23) 106.6092 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 104.3731 calculate D2E/DX2 analytically ! ! A14 A(2,3,10) 113.3776 calculate D2E/DX2 analytically ! ! A15 A(2,3,13) 114.9628 calculate D2E/DX2 analytically ! ! A16 A(4,3,10) 111.2677 calculate D2E/DX2 analytically ! ! A17 A(4,3,13) 112.2763 calculate D2E/DX2 analytically ! ! A18 A(10,3,13) 100.864 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 105.3837 calculate D2E/DX2 analytically ! ! A20 A(3,4,8) 109.8375 calculate D2E/DX2 analytically ! ! A21 A(3,4,9) 112.7127 calculate D2E/DX2 analytically ! ! A22 A(5,4,8) 109.1145 calculate D2E/DX2 analytically ! ! A23 A(5,4,9) 112.8712 calculate D2E/DX2 analytically ! ! A24 A(8,4,9) 106.8985 calculate D2E/DX2 analytically ! ! A25 A(1,5,4) 102.7266 calculate D2E/DX2 analytically ! ! A26 A(1,5,6) 113.6004 calculate D2E/DX2 analytically ! ! A27 A(1,5,7) 109.8402 calculate D2E/DX2 analytically ! ! A28 A(4,5,6) 113.1311 calculate D2E/DX2 analytically ! ! A29 A(4,5,7) 110.2307 calculate D2E/DX2 analytically ! ! A30 A(6,5,7) 107.2883 calculate D2E/DX2 analytically ! ! A31 A(3,10,11) 105.8057 calculate D2E/DX2 analytically ! ! A32 A(3,10,20) 112.4249 calculate D2E/DX2 analytically ! ! A33 A(3,10,21) 108.9065 calculate D2E/DX2 analytically ! ! A34 A(11,10,20) 112.938 calculate D2E/DX2 analytically ! ! A35 A(11,10,21) 110.0183 calculate D2E/DX2 analytically ! ! A36 A(20,10,21) 106.7228 calculate D2E/DX2 analytically ! ! A37 A(10,11,12) 105.6194 calculate D2E/DX2 analytically ! ! A38 A(10,11,18) 111.1787 calculate D2E/DX2 analytically ! ! A39 A(10,11,19) 111.1875 calculate D2E/DX2 analytically ! ! A40 A(12,11,18) 110.5725 calculate D2E/DX2 analytically ! ! A41 A(12,11,19) 111.959 calculate D2E/DX2 analytically ! ! A42 A(18,11,19) 106.4129 calculate D2E/DX2 analytically ! ! A43 A(11,12,13) 105.1513 calculate D2E/DX2 analytically ! ! A44 A(11,12,16) 110.223 calculate D2E/DX2 analytically ! ! A45 A(11,12,17) 112.5595 calculate D2E/DX2 analytically ! ! A46 A(13,12,16) 110.2132 calculate D2E/DX2 analytically ! ! A47 A(13,12,17) 112.1419 calculate D2E/DX2 analytically ! ! A48 A(16,12,17) 106.6044 calculate D2E/DX2 analytically ! ! A49 A(3,13,12) 104.8586 calculate D2E/DX2 analytically ! ! A50 A(3,13,14) 108.9959 calculate D2E/DX2 analytically ! ! A51 A(3,13,15) 112.9412 calculate D2E/DX2 analytically ! ! A52 A(12,13,14) 109.8058 calculate D2E/DX2 analytically ! ! A53 A(12,13,15) 113.0976 calculate D2E/DX2 analytically ! ! A54 A(14,13,15) 107.0976 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -28.9956 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,22) 89.6755 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,23) -152.0082 calculate D2E/DX2 analytically ! ! D4 D(24,1,2,3) 87.9904 calculate D2E/DX2 analytically ! ! D5 D(24,1,2,22) -153.3385 calculate D2E/DX2 analytically ! ! D6 D(24,1,2,23) -35.0222 calculate D2E/DX2 analytically ! ! D7 D(25,1,2,3) -152.1115 calculate D2E/DX2 analytically ! ! D8 D(25,1,2,22) -33.4404 calculate D2E/DX2 analytically ! ! D9 D(25,1,2,23) 84.8759 calculate D2E/DX2 analytically ! ! D10 D(2,1,5,4) 41.2294 calculate D2E/DX2 analytically ! ! D11 D(2,1,5,6) 163.788 calculate D2E/DX2 analytically ! ! D12 D(2,1,5,7) -76.0525 calculate D2E/DX2 analytically ! ! D13 D(24,1,5,4) -76.3524 calculate D2E/DX2 analytically ! ! D14 D(24,1,5,6) 46.2062 calculate D2E/DX2 analytically ! ! D15 D(24,1,5,7) 166.3656 calculate D2E/DX2 analytically ! ! D16 D(25,1,5,4) 163.9715 calculate D2E/DX2 analytically ! ! D17 D(25,1,5,6) -73.4699 calculate D2E/DX2 analytically ! ! D18 D(25,1,5,7) 46.6895 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 5.5482 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,10) 126.7937 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,13) -117.8831 calculate D2E/DX2 analytically ! ! D22 D(22,2,3,4) -113.1053 calculate D2E/DX2 analytically ! ! D23 D(22,2,3,10) 8.1402 calculate D2E/DX2 analytically ! ! D24 D(22,2,3,13) 123.4634 calculate D2E/DX2 analytically ! ! D25 D(23,2,3,4) 128.8204 calculate D2E/DX2 analytically ! ! D26 D(23,2,3,10) -109.9342 calculate D2E/DX2 analytically ! ! D27 D(23,2,3,13) 5.389 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) 20.0677 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,8) -97.3395 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,9) 143.5828 calculate D2E/DX2 analytically ! ! D31 D(10,3,4,5) -102.5675 calculate D2E/DX2 analytically ! ! D32 D(10,3,4,8) 140.0254 calculate D2E/DX2 analytically ! ! D33 D(10,3,4,9) 20.9476 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,5) 145.2219 calculate D2E/DX2 analytically ! ! D35 D(13,3,4,8) 27.8147 calculate D2E/DX2 analytically ! ! D36 D(13,3,4,9) -91.2631 calculate D2E/DX2 analytically ! ! D37 D(2,3,10,11) 161.2357 calculate D2E/DX2 analytically ! ! D38 D(2,3,10,20) -75.0532 calculate D2E/DX2 analytically ! ! D39 D(2,3,10,21) 43.0055 calculate D2E/DX2 analytically ! ! D40 D(4,3,10,11) -81.4769 calculate D2E/DX2 analytically ! ! D41 D(4,3,10,20) 42.2342 calculate D2E/DX2 analytically ! ! D42 D(4,3,10,21) 160.2929 calculate D2E/DX2 analytically ! ! D43 D(13,3,10,11) 37.7915 calculate D2E/DX2 analytically ! ! D44 D(13,3,10,20) 161.5025 calculate D2E/DX2 analytically ! ! D45 D(13,3,10,21) -80.4387 calculate D2E/DX2 analytically ! ! D46 D(2,3,13,12) -164.0551 calculate D2E/DX2 analytically ! ! D47 D(2,3,13,14) -46.534 calculate D2E/DX2 analytically ! ! D48 D(2,3,13,15) 72.3702 calculate D2E/DX2 analytically ! ! D49 D(4,3,13,12) 76.8278 calculate D2E/DX2 analytically ! ! D50 D(4,3,13,14) -165.651 calculate D2E/DX2 analytically ! ! D51 D(4,3,13,15) -46.7469 calculate D2E/DX2 analytically ! ! D52 D(10,3,13,12) -41.7109 calculate D2E/DX2 analytically ! ! D53 D(10,3,13,14) 75.8102 calculate D2E/DX2 analytically ! ! D54 D(10,3,13,15) -165.2856 calculate D2E/DX2 analytically ! ! D55 D(3,4,5,1) -38.2113 calculate D2E/DX2 analytically ! ! D56 D(3,4,5,6) -161.0855 calculate D2E/DX2 analytically ! ! D57 D(3,4,5,7) 78.7929 calculate D2E/DX2 analytically ! ! D58 D(8,4,5,1) 79.6839 calculate D2E/DX2 analytically ! ! D59 D(8,4,5,6) -43.1903 calculate D2E/DX2 analytically ! ! D60 D(8,4,5,7) -163.3119 calculate D2E/DX2 analytically ! ! D61 D(9,4,5,1) -161.6256 calculate D2E/DX2 analytically ! ! D62 D(9,4,5,6) 75.5002 calculate D2E/DX2 analytically ! ! D63 D(9,4,5,7) -44.6214 calculate D2E/DX2 analytically ! ! D64 D(3,10,11,12) -19.9432 calculate D2E/DX2 analytically ! ! D65 D(3,10,11,18) 100.0312 calculate D2E/DX2 analytically ! ! D66 D(3,10,11,19) -141.5979 calculate D2E/DX2 analytically ! ! D67 D(20,10,11,12) -143.3309 calculate D2E/DX2 analytically ! ! D68 D(20,10,11,18) -23.3565 calculate D2E/DX2 analytically ! ! D69 D(20,10,11,19) 95.0143 calculate D2E/DX2 analytically ! ! D70 D(21,10,11,12) 97.5437 calculate D2E/DX2 analytically ! ! D71 D(21,10,11,18) -142.4819 calculate D2E/DX2 analytically ! ! D72 D(21,10,11,19) -24.111 calculate D2E/DX2 analytically ! ! D73 D(10,11,12,13) -6.1093 calculate D2E/DX2 analytically ! ! D74 D(10,11,12,16) 112.6561 calculate D2E/DX2 analytically ! ! D75 D(10,11,12,17) -128.475 calculate D2E/DX2 analytically ! ! D76 D(18,11,12,13) -126.4814 calculate D2E/DX2 analytically ! ! D77 D(18,11,12,16) -7.716 calculate D2E/DX2 analytically ! ! D78 D(18,11,12,17) 111.1529 calculate D2E/DX2 analytically ! ! D79 D(19,11,12,13) 115.0458 calculate D2E/DX2 analytically ! ! D80 D(19,11,12,16) -126.1888 calculate D2E/DX2 analytically ! ! D81 D(19,11,12,17) -7.3199 calculate D2E/DX2 analytically ! ! D82 D(11,12,13,3) 30.0576 calculate D2E/DX2 analytically ! ! D83 D(11,12,13,14) -86.9097 calculate D2E/DX2 analytically ! ! D84 D(11,12,13,15) 153.5319 calculate D2E/DX2 analytically ! ! D85 D(16,12,13,3) -88.7145 calculate D2E/DX2 analytically ! ! D86 D(16,12,13,14) 154.3183 calculate D2E/DX2 analytically ! ! D87 D(16,12,13,15) 34.7599 calculate D2E/DX2 analytically ! ! D88 D(17,12,13,3) 152.6927 calculate D2E/DX2 analytically ! ! D89 D(17,12,13,14) 35.7255 calculate D2E/DX2 analytically ! ! D90 D(17,12,13,15) -83.8329 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037717 0.086324 -0.022248 2 6 0 -0.015340 -0.073346 1.511842 3 6 0 1.486244 -0.053367 1.944911 4 6 0 2.265707 0.265793 0.627989 5 6 0 1.230996 0.900868 -0.314515 6 1 0 1.535308 0.876484 -1.367134 7 1 0 1.068237 1.953949 -0.045932 8 1 0 2.637009 -0.666037 0.179269 9 1 0 3.138092 0.907560 0.797456 10 6 0 1.794176 0.990446 3.047047 11 6 0 3.141366 0.554930 3.676173 12 6 0 3.310026 -0.950149 3.306757 13 6 0 1.986508 -1.347952 2.622161 14 1 0 1.254744 -1.661021 3.379921 15 1 0 2.099541 -2.182171 1.918967 16 1 0 4.148934 -1.078308 2.612723 17 1 0 3.527530 -1.575224 4.179503 18 1 0 3.973729 1.144938 3.276960 19 1 0 3.141653 0.713173 4.759987 20 1 0 1.815701 2.016014 2.657911 21 1 0 0.997721 0.955749 3.802595 22 1 0 -0.544827 0.767943 1.977574 23 1 0 -0.524398 -0.985875 1.842971 24 1 0 0.037341 -0.895549 -0.509068 25 1 0 -0.955312 0.559859 -0.389085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542539 0.000000 3 C 2.492325 1.562914 0.000000 4 C 2.400162 2.469693 1.563237 0.000000 5 C 1.535752 2.416200 2.465911 1.536965 0.000000 6 H 2.215283 3.405170 3.440446 2.210642 1.095996 7 H 2.170649 2.776818 2.857884 2.176689 1.098912 8 H 2.785824 3.026877 2.194793 1.098873 2.162380 9 H 3.381140 3.378854 2.229044 1.096194 2.207610 10 C 3.686983 2.600549 1.548894 2.568912 3.409589 11 C 4.899437 3.878640 2.471179 3.184621 4.437880 12 C 4.833626 3.879247 2.446431 3.121685 4.567520 13 C 3.625953 2.620081 1.544307 2.580475 3.775189 14 H 4.037131 2.761076 2.167348 3.508245 4.495853 15 H 3.671819 3.014235 2.215539 2.772501 3.904861 16 H 5.082075 4.423015 2.930255 3.048331 4.582600 17 H 5.755558 4.682305 3.387669 4.194615 5.621503 18 H 5.300674 4.529076 3.065596 3.272199 4.525578 19 H 5.776773 4.597353 3.354492 4.247451 5.425533 20 H 3.787098 3.005263 2.213424 2.717786 3.228118 21 H 4.056779 2.707929 2.169784 3.487400 4.124079 22 H 2.172799 1.097739 2.191087 3.157948 2.902566 23 H 2.205790 1.096128 2.218703 3.290523 3.360945 24 H 1.098500 2.182400 2.971633 2.758120 2.165589 25 H 1.095804 2.213147 3.432896 3.390557 2.213999 6 7 8 9 10 6 H 0.000000 7 H 1.767671 0.000000 8 H 2.446319 3.062040 0.000000 9 H 2.693573 2.467901 1.763363 0.000000 10 C 4.423234 3.319917 3.417376 2.621763 0.000000 11 C 5.302619 4.484326 3.738112 2.900237 1.549320 12 C 5.322731 4.969902 3.211675 3.126857 2.476118 13 C 4.589790 4.343327 2.618374 3.121383 2.384454 14 H 5.390006 4.983900 3.625579 4.100455 2.726182 15 H 4.524620 4.693815 2.369405 3.447146 3.381022 16 H 5.146991 5.074813 2.894406 2.874138 3.164374 17 H 6.383181 6.029717 4.197800 4.213564 3.296913 18 H 5.252198 4.487538 3.829119 2.627276 2.197085 19 H 6.336294 5.379167 4.810392 3.967298 2.196983 20 H 4.192629 2.805944 3.743209 2.537456 1.097123 21 H 5.198210 3.976498 4.294875 3.689766 1.098361 22 H 3.940281 2.846605 3.926102 3.869892 2.581514 23 H 4.244472 3.840183 3.586739 4.253473 3.275886 24 H 2.473920 3.065433 2.699028 3.817442 4.391970 25 H 2.694442 2.481127 3.838049 4.276066 4.421775 11 12 13 14 15 11 C 0.000000 12 C 1.558903 0.000000 13 C 2.462843 1.542277 0.000000 14 H 2.925328 2.175976 1.098949 0.000000 15 H 3.415391 2.215652 1.096896 1.766257 0.000000 16 H 2.193989 1.096300 2.179193 3.050324 2.428955 17 H 2.222616 1.095314 2.202661 2.410860 2.741817 18 H 1.095587 2.197904 3.254583 3.908566 4.052948 19 H 1.095305 2.215145 3.186360 3.331936 4.188127 20 H 2.220137 3.384099 3.368489 3.789004 4.272161 21 H 2.184457 3.037278 2.770949 2.663118 3.822120 22 H 4.064311 4.424755 3.361571 3.332401 3.962233 23 H 4.378646 4.104480 2.653844 2.446096 2.884780 24 H 5.408799 5.027322 3.715981 4.146354 3.435610 25 H 5.771405 5.842301 4.621867 4.901231 4.709348 16 17 18 19 20 16 H 0.000000 17 H 1.757233 0.000000 18 H 2.326958 2.900511 0.000000 19 H 2.972333 2.392200 1.754463 0.000000 20 H 3.875673 4.259412 2.408128 2.806112 0.000000 21 H 3.934886 3.598307 3.027988 2.360484 1.761691 22 H 5.083645 5.188739 4.716766 4.618977 2.755472 23 H 4.737203 4.714322 5.179753 4.983540 3.892496 24 H 5.165673 5.884393 5.830330 6.323581 4.655053 25 H 6.143921 6.747329 6.170710 6.581912 4.368419 21 22 23 24 25 21 H 0.000000 22 H 2.396962 0.000000 23 H 3.150695 1.759095 0.000000 24 H 4.789580 3.047871 2.419876 0.000000 25 H 4.641255 2.410990 2.749010 1.765778 0.000000 Stoichiometry C9H16 Framework group C1[X(C9H16)] Deg. of freedom 69 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 2.488244 0.440897 0.001992 2 6 0 1.228011 1.033375 0.665476 3 6 0 0.006555 0.235346 0.105211 4 6 0 0.647239 -0.895136 -0.763836 5 6 0 2.096429 -1.019430 -0.267189 6 1 0 2.754746 -1.525674 -0.982412 7 1 0 2.129232 -1.593125 0.669510 8 1 0 0.653613 -0.594646 -1.820807 9 1 0 0.094015 -1.839622 -0.704414 10 6 0 -0.902567 -0.353939 1.212149 11 6 0 -2.255795 -0.665821 0.525201 12 6 0 -2.276776 0.198018 -0.772304 13 6 0 -1.013312 1.078711 -0.690710 14 1 0 -1.234854 1.996522 -0.128366 15 1 0 -0.638658 1.385959 -1.674791 16 1 0 -2.232416 -0.446926 -1.657715 17 1 0 -3.190606 0.794680 -0.865154 18 1 0 -2.339288 -1.730419 0.280314 19 1 0 -3.097961 -0.433227 1.185769 20 1 0 -0.456760 -1.231499 1.696735 21 1 0 -1.044342 0.402096 1.996182 22 1 0 1.287579 0.900795 1.753549 23 1 0 1.130112 2.110261 0.485949 24 1 0 2.691175 0.947236 -0.951498 25 1 0 3.386252 0.545463 0.621212 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2018938 1.1603581 1.1236964 Standard basis: 6-31G(d) (6D, 7F) There are 167 symmetry adapted cartesian basis functions of A symmetry. There are 167 symmetry adapted basis functions of A symmetry. 167 basis functions, 316 primitive gaussians, 167 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 486.1314100892 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 167 RedAO= T EigKep= 2.65D-03 NBF= 167 NBsUse= 167 1.00D-06 EigRej= -1.00D+00 NBFU= 167 Initial guess from the checkpoint file: "/tmp/webmo-5066/201050/Gau-10360.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. SCF Done: E(RB3LYP) = -352.598803407 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -V/T= 2.0101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 167 NBasis= 167 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 167 NOA= 35 NOB= 35 NVA= 132 NVB= 132 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 26 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 5.92D-15 1.28D-09 XBig12= 5.45D+01 1.76D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.92D-15 1.28D-09 XBig12= 2.18D+00 1.48D-01. 75 vectors produced by pass 2 Test12= 5.92D-15 1.28D-09 XBig12= 1.16D-02 1.51D-02. 75 vectors produced by pass 3 Test12= 5.92D-15 1.28D-09 XBig12= 1.34D-05 4.55D-04. 75 vectors produced by pass 4 Test12= 5.92D-15 1.28D-09 XBig12= 1.00D-08 1.40D-05. 32 vectors produced by pass 5 Test12= 5.92D-15 1.28D-09 XBig12= 5.91D-12 2.70D-07. 3 vectors produced by pass 6 Test12= 5.92D-15 1.28D-09 XBig12= 3.57D-15 5.68D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 410 with 78 vectors. Isotropic polarizability for W= 0.000000 88.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18202 -10.17299 -10.17253 -10.17224 -10.17195 Alpha occ. eigenvalues -- -10.17035 -10.17011 -10.17002 -10.16947 -0.84455 Alpha occ. eigenvalues -- -0.79237 -0.70338 -0.69844 -0.69644 -0.61488 Alpha occ. eigenvalues -- -0.56636 -0.55602 -0.51851 -0.47491 -0.46887 Alpha occ. eigenvalues -- -0.45299 -0.42246 -0.41900 -0.39808 -0.38036 Alpha occ. eigenvalues -- -0.36592 -0.33080 -0.32972 -0.32678 -0.32484 Alpha occ. eigenvalues -- -0.31846 -0.30515 -0.30328 -0.29684 -0.29093 Alpha virt. eigenvalues -- 0.07593 0.09935 0.10535 0.10878 0.14409 Alpha virt. eigenvalues -- 0.14606 0.15557 0.15872 0.17193 0.17880 Alpha virt. eigenvalues -- 0.18665 0.18868 0.19172 0.20311 0.20884 Alpha virt. eigenvalues -- 0.21579 0.22064 0.23452 0.23842 0.24861 Alpha virt. eigenvalues -- 0.26192 0.27671 0.30996 0.31252 0.32759 Alpha virt. eigenvalues -- 0.34815 0.51424 0.52523 0.53392 0.54515 Alpha virt. eigenvalues -- 0.56742 0.57093 0.58093 0.60278 0.61034 Alpha virt. eigenvalues -- 0.64479 0.65117 0.65773 0.66217 0.67831 Alpha virt. eigenvalues -- 0.69771 0.70700 0.72419 0.75522 0.76207 Alpha virt. eigenvalues -- 0.80657 0.82318 0.83156 0.84238 0.85079 Alpha virt. eigenvalues -- 0.86033 0.86423 0.87065 0.87969 0.89392 Alpha virt. eigenvalues -- 0.89952 0.90751 0.91503 0.94195 0.94885 Alpha virt. eigenvalues -- 0.95184 0.95943 0.96885 0.98072 0.98823 Alpha virt. eigenvalues -- 0.99115 1.00166 1.10575 1.16667 1.21422 Alpha virt. eigenvalues -- 1.25546 1.31167 1.33588 1.38886 1.46422 Alpha virt. eigenvalues -- 1.53232 1.59845 1.62669 1.64865 1.73431 Alpha virt. eigenvalues -- 1.74196 1.78382 1.79186 1.80699 1.81801 Alpha virt. eigenvalues -- 1.82777 1.85215 1.88882 1.91159 1.96122 Alpha virt. eigenvalues -- 1.96834 1.98132 1.98891 2.00647 2.02771 Alpha virt. eigenvalues -- 2.03864 2.05400 2.06330 2.12902 2.16415 Alpha virt. eigenvalues -- 2.17799 2.20205 2.23081 2.23967 2.24465 Alpha virt. eigenvalues -- 2.30422 2.34109 2.36427 2.40204 2.41046 Alpha virt. eigenvalues -- 2.44335 2.47434 2.54349 2.56002 2.58968 Alpha virt. eigenvalues -- 2.59744 2.65858 2.67041 2.68701 2.70353 Alpha virt. eigenvalues -- 2.77833 2.86577 2.89634 4.12664 4.20726 Alpha virt. eigenvalues -- 4.27848 4.30840 4.31901 4.52631 4.56479 Alpha virt. eigenvalues -- 4.64209 4.79553 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.026925 0.366885 -0.053176 -0.069911 0.381948 -0.030128 2 C 0.366885 5.105741 0.384948 -0.081564 -0.073117 0.005643 3 C -0.053176 0.384948 4.786302 0.393458 -0.050094 0.004497 4 C -0.069911 -0.081564 0.393458 5.100859 0.372796 -0.029301 5 C 0.381948 -0.073117 -0.050094 0.372796 5.021162 0.368543 6 H -0.030128 0.005643 0.004497 -0.029301 0.368543 0.597433 7 H -0.039942 -0.000722 -0.003538 -0.037869 0.374398 -0.037602 8 H -0.001761 0.001507 -0.038477 0.364550 -0.038177 -0.006321 9 H 0.005414 0.005781 -0.034390 0.363459 -0.029128 0.001199 10 C 0.002277 -0.040866 0.393541 -0.049280 0.000579 -0.000085 11 C -0.000159 0.005268 -0.052528 -0.004073 -0.000098 0.000001 12 C -0.000171 0.005051 -0.051850 -0.002829 0.000026 0.000006 13 C 0.003050 -0.039835 0.393266 -0.049971 0.003520 -0.000182 14 H 0.000000 -0.007943 -0.037929 0.005834 -0.000164 0.000004 15 H 0.000107 0.000608 -0.029714 -0.008444 0.000188 -0.000022 16 H 0.000010 -0.000070 -0.002713 0.003364 -0.000015 0.000001 17 H 0.000002 -0.000145 0.004379 0.000007 -0.000001 0.000000 18 H 0.000004 -0.000087 0.000446 0.000982 0.000014 0.000000 19 H 0.000002 -0.000155 0.003227 0.000125 -0.000002 0.000000 20 H 0.000074 0.000419 -0.031811 -0.007358 0.000888 -0.000078 21 H 0.000031 -0.007792 -0.037191 0.005859 -0.000134 0.000005 22 H -0.035902 0.367751 -0.038329 0.003278 -0.000172 -0.000117 23 H -0.029179 0.362085 -0.032563 0.004795 0.005159 -0.000173 24 H 0.374448 -0.035007 -0.002498 -0.000817 -0.040631 -0.005660 25 H 0.367899 -0.029111 0.004297 0.005626 -0.029609 0.001059 7 8 9 10 11 12 1 C -0.039942 -0.001761 0.005414 0.002277 -0.000159 -0.000171 2 C -0.000722 0.001507 0.005781 -0.040866 0.005268 0.005051 3 C -0.003538 -0.038477 -0.034390 0.393541 -0.052528 -0.051850 4 C -0.037869 0.364550 0.363459 -0.049280 -0.004073 -0.002829 5 C 0.374398 -0.038177 -0.029128 0.000579 -0.000098 0.000026 6 H -0.037602 -0.006321 0.001199 -0.000085 0.000001 0.000006 7 H 0.609153 0.005630 -0.005944 0.001263 0.000035 -0.000010 8 H 0.005630 0.615477 -0.037864 0.005361 0.000165 -0.000734 9 H -0.005944 -0.037864 0.601735 -0.008965 0.001734 0.000610 10 C 0.001263 0.005361 -0.008965 5.102439 0.365329 -0.073803 11 C 0.000035 0.000165 0.001734 0.365329 5.038085 0.374486 12 C -0.000010 -0.000734 0.000610 -0.073803 0.374486 5.030566 13 C 0.000063 -0.007881 0.002131 -0.078878 -0.074709 0.372096 14 H 0.000007 0.000170 -0.000191 -0.002099 -0.000022 -0.037568 15 H 0.000001 0.006275 -0.000052 0.006723 0.005209 -0.031097 16 H 0.000003 0.000945 -0.000521 0.002184 -0.033416 0.375713 17 H 0.000000 -0.000038 0.000036 0.004311 -0.032456 0.371329 18 H -0.000016 -0.000139 0.001614 -0.032984 0.374280 -0.032765 19 H 0.000000 0.000007 -0.000094 -0.029410 0.372088 -0.033069 20 H 0.001911 0.000095 0.001657 0.361812 -0.030914 0.004834 21 H -0.000147 -0.000223 0.000233 0.366432 -0.036198 0.001007 22 H 0.002111 -0.000120 -0.000162 -0.010384 0.000325 -0.000193 23 H -0.000079 -0.000063 -0.000149 0.003312 -0.000192 0.000223 24 H 0.005730 0.003179 -0.000063 0.000023 0.000007 -0.000018 25 H -0.005678 -0.000091 -0.000178 -0.000149 0.000003 0.000002 13 14 15 16 17 18 1 C 0.003050 0.000000 0.000107 0.000010 0.000002 0.000004 2 C -0.039835 -0.007943 0.000608 -0.000070 -0.000145 -0.000087 3 C 0.393266 -0.037929 -0.029714 -0.002713 0.004379 0.000446 4 C -0.049971 0.005834 -0.008444 0.003364 0.000007 0.000982 5 C 0.003520 -0.000164 0.000188 -0.000015 -0.000001 0.000014 6 H -0.000182 0.000004 -0.000022 0.000001 0.000000 0.000000 7 H 0.000063 0.000007 0.000001 0.000003 0.000000 -0.000016 8 H -0.007881 0.000170 0.006275 0.000945 -0.000038 -0.000139 9 H 0.002131 -0.000191 -0.000052 -0.000521 0.000036 0.001614 10 C -0.078878 -0.002099 0.006723 0.002184 0.004311 -0.032984 11 C -0.074709 -0.000022 0.005209 -0.033416 -0.032456 0.374280 12 C 0.372096 -0.037568 -0.031097 0.375713 0.371329 -0.032765 13 C 5.092198 0.367346 0.360505 -0.034808 -0.029233 0.003204 14 H 0.367346 0.617322 -0.037362 0.005239 -0.007488 -0.000095 15 H 0.360505 -0.037362 0.603463 -0.006610 0.002096 -0.000168 16 H -0.034808 0.005239 -0.006610 0.598506 -0.038165 -0.010459 17 H -0.029233 -0.007488 0.002096 -0.038165 0.596692 0.003703 18 H 0.003204 -0.000095 -0.000168 -0.010459 0.003703 0.598056 19 H 0.003573 0.000339 -0.000120 0.004270 -0.007814 -0.038178 20 H 0.006704 -0.000115 -0.000217 -0.000138 -0.000112 -0.007580 21 H -0.001566 0.002566 -0.000141 -0.000123 -0.000005 0.004856 22 H 0.004269 0.000365 -0.000140 0.000000 0.000005 -0.000006 23 H -0.009140 0.004022 0.001289 -0.000003 -0.000008 0.000001 24 H 0.000273 0.000024 0.000132 0.000001 0.000000 0.000000 25 H -0.000088 -0.000001 -0.000004 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000002 0.000074 0.000031 -0.035902 -0.029179 0.374448 2 C -0.000155 0.000419 -0.007792 0.367751 0.362085 -0.035007 3 C 0.003227 -0.031811 -0.037191 -0.038329 -0.032563 -0.002498 4 C 0.000125 -0.007358 0.005859 0.003278 0.004795 -0.000817 5 C -0.000002 0.000888 -0.000134 -0.000172 0.005159 -0.040631 6 H 0.000000 -0.000078 0.000005 -0.000117 -0.000173 -0.005660 7 H 0.000000 0.001911 -0.000147 0.002111 -0.000079 0.005730 8 H 0.000007 0.000095 -0.000223 -0.000120 -0.000063 0.003179 9 H -0.000094 0.001657 0.000233 -0.000162 -0.000149 -0.000063 10 C -0.029410 0.361812 0.366432 -0.010384 0.003312 0.000023 11 C 0.372088 -0.030914 -0.036198 0.000325 -0.000192 0.000007 12 C -0.033069 0.004834 0.001007 -0.000193 0.000223 -0.000018 13 C 0.003573 0.006704 -0.001566 0.004269 -0.009140 0.000273 14 H 0.000339 -0.000115 0.002566 0.000365 0.004022 0.000024 15 H -0.000120 -0.000217 -0.000141 -0.000140 0.001289 0.000132 16 H 0.004270 -0.000138 -0.000123 0.000000 -0.000003 0.000001 17 H -0.007814 -0.000112 -0.000005 0.000005 -0.000008 0.000000 18 H -0.038178 -0.007580 0.004856 -0.000006 0.000001 0.000000 19 H 0.596645 0.002904 -0.008633 -0.000013 0.000007 0.000000 20 H 0.002904 0.604032 -0.038395 0.002157 -0.000150 0.000009 21 H -0.008633 -0.038395 0.615402 0.003753 0.000684 -0.000005 22 H -0.000013 0.002157 0.003753 0.606969 -0.037305 0.005232 23 H 0.000007 -0.000150 0.000684 -0.037305 0.600669 -0.007487 24 H 0.000000 0.000009 -0.000005 0.005232 -0.007487 0.609334 25 H 0.000000 -0.000013 -0.000001 -0.007392 0.002109 -0.037826 25 1 C 0.367899 2 C -0.029111 3 C 0.004297 4 C 0.005626 5 C -0.029609 6 H 0.001059 7 H -0.005678 8 H -0.000091 9 H -0.000178 10 C -0.000149 11 C 0.000003 12 C 0.000002 13 C -0.000088 14 H -0.000001 15 H -0.000004 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H -0.000013 21 H -0.000001 22 H -0.007392 23 H 0.002109 24 H -0.037826 25 H 0.598021 Mulliken charges: 1 1 C -0.268751 2 C -0.295274 3 C 0.128442 4 C -0.283575 5 C -0.267877 6 H 0.131280 7 H 0.131241 8 H 0.128528 9 H 0.132096 10 C -0.288684 11 C -0.272250 12 C -0.271839 13 C -0.285906 14 H 0.127742 15 H 0.127493 16 H 0.136802 17 H 0.132904 18 H 0.135316 19 H 0.134298 20 H 0.129385 21 H 0.129727 22 H 0.134020 23 H 0.132135 24 H 0.131620 25 H 0.131127 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006004 2 C -0.029119 3 C 0.128442 4 C -0.022951 5 C -0.005356 10 C -0.029572 11 C -0.002635 12 C -0.002134 13 C -0.030671 APT charges: 1 1 C 0.106963 2 C 0.078495 3 C 0.070413 4 C 0.063523 5 C 0.112768 6 H -0.053445 7 H -0.047606 8 H -0.052525 9 H -0.041313 10 C 0.090376 11 C 0.092579 12 C 0.100404 13 C 0.092631 14 H -0.058742 15 H -0.047301 16 H -0.045636 17 H -0.054186 18 H -0.046545 19 H -0.053095 20 H -0.046205 21 H -0.057364 22 H -0.051529 23 H -0.048137 24 H -0.050993 25 H -0.053529 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.002441 2 C -0.021171 3 C 0.070413 4 C -0.030316 5 C 0.011717 10 C -0.013193 11 C -0.007061 12 C 0.000582 13 C -0.013412 Electronic spatial extent (au): = 1271.4058 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0259 Y= -0.0058 Z= 0.0077 Tot= 0.0276 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.5803 YY= -57.9787 ZZ= -57.8098 XY= -0.2480 XZ= -0.2204 YZ= 0.0623 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4574 YY= 0.1442 ZZ= 0.3131 XY= -0.2480 XZ= -0.2204 YZ= 0.0623 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6812 YYY= -0.5923 ZZZ= -0.8557 XYY= -0.9317 XXY= 0.9811 XXZ= 1.0075 XZZ= 1.4763 YZZ= 0.1647 YYZ= 0.1868 XYZ= -1.1960 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1130.3486 YYYY= -333.0275 ZZZZ= -293.0553 XXXY= -6.4646 XXXZ= -2.0671 YYYX= 1.4721 YYYZ= -0.0966 ZZZX= -0.7200 ZZZY= 0.2960 XXYY= -245.1267 XXZZ= -234.7303 YYZZ= -105.3610 XXYZ= 2.1603 YYXZ= -0.5684 ZZXY= -0.7856 N-N= 4.861314100892D+02 E-N=-1.787085549759D+03 KE= 3.490577056998D+02 Exact polarizability: 98.809 -0.159 83.309 -0.199 0.174 82.422 Approx polarizability: 121.268 -0.663 121.217 -0.799 0.237 122.163 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -28.2881 -17.1177 -0.0007 -0.0005 -0.0003 19.4933 Low frequencies --- 34.1955 84.3939 150.0994 Diagonal vibrational polarizability: 0.7762937 0.8343215 0.9202584 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 33.9190 83.7816 150.0892 Red. masses -- 2.2368 1.6433 2.5589 Frc consts -- 0.0015 0.0068 0.0340 IR Inten -- 0.0006 0.0015 0.0160 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.10 0.13 0.00 -0.01 -0.02 0.01 0.06 0.05 2 6 0.00 0.09 -0.10 0.01 0.01 -0.02 -0.06 -0.02 -0.02 3 6 0.00 0.05 -0.07 0.00 0.01 0.00 0.01 -0.09 -0.07 4 6 0.01 0.10 -0.10 -0.01 -0.03 0.04 0.12 -0.05 -0.04 5 6 -0.07 -0.06 0.08 0.00 -0.02 0.03 0.11 0.03 0.04 6 1 -0.03 -0.12 0.16 -0.01 -0.04 0.05 0.17 0.06 0.08 7 1 -0.26 -0.07 0.08 0.00 0.01 0.05 0.09 0.05 0.05 8 1 0.18 0.22 -0.07 -0.02 -0.09 0.03 0.16 -0.06 -0.04 9 1 -0.08 0.14 -0.28 -0.01 -0.03 0.10 0.17 -0.09 -0.06 10 6 0.08 -0.02 -0.04 -0.02 0.06 0.00 0.02 -0.10 -0.06 11 6 0.05 -0.04 0.03 0.08 -0.13 -0.08 -0.09 0.09 0.06 12 6 -0.04 -0.03 0.04 -0.07 0.10 0.06 -0.13 0.12 0.09 13 6 -0.08 0.02 0.01 0.01 0.01 -0.02 0.02 -0.07 -0.08 14 1 -0.09 0.00 0.04 0.10 0.06 -0.07 0.18 0.02 -0.16 15 1 -0.13 0.07 0.00 0.00 -0.07 -0.05 -0.02 -0.21 -0.14 16 1 -0.03 -0.02 0.04 -0.30 0.25 -0.06 -0.39 0.14 0.07 17 1 -0.07 -0.08 0.08 -0.03 0.20 0.34 -0.04 0.28 0.26 18 1 0.05 -0.04 0.03 0.38 -0.10 -0.30 -0.24 0.10 0.04 19 1 0.08 -0.06 0.08 -0.01 -0.48 -0.07 0.01 0.16 0.16 20 1 0.14 -0.03 -0.09 0.01 0.15 0.14 -0.02 -0.18 -0.17 21 1 0.10 -0.06 0.00 -0.15 0.14 -0.10 0.16 -0.15 0.01 22 1 -0.12 0.31 -0.06 0.01 0.02 -0.02 -0.10 -0.01 -0.02 23 1 0.08 0.05 -0.33 0.01 0.01 -0.03 -0.11 -0.02 -0.03 24 1 0.27 -0.14 0.15 -0.01 -0.04 -0.03 0.04 0.06 0.06 25 1 -0.05 -0.19 0.28 0.01 0.01 -0.03 -0.03 0.11 0.10 4 5 6 A A A Frequencies -- 223.9009 292.3548 369.6869 Red. masses -- 2.0373 1.7583 2.1749 Frc consts -- 0.0602 0.0885 0.1751 IR Inten -- 0.0010 0.0272 0.0643 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 0.14 -0.04 0.01 -0.05 0.07 -0.01 -0.04 2 6 -0.01 -0.04 0.06 0.02 -0.09 0.12 0.03 -0.05 -0.05 3 6 0.00 0.01 -0.02 0.00 0.04 -0.05 0.00 -0.07 -0.02 4 6 -0.01 0.02 -0.04 0.02 0.07 -0.08 0.12 0.00 -0.06 5 6 0.04 0.02 -0.16 -0.05 -0.01 0.08 0.11 -0.02 0.03 6 1 0.01 0.21 -0.33 0.00 -0.14 0.22 0.14 -0.07 0.08 7 1 0.14 -0.21 -0.30 -0.19 0.11 0.16 0.05 0.03 0.06 8 1 -0.11 0.02 -0.03 0.18 0.18 -0.04 0.23 0.16 -0.02 9 1 0.02 0.00 0.00 -0.04 0.10 -0.24 0.14 -0.02 -0.26 10 6 -0.02 0.13 0.03 0.04 0.05 -0.03 -0.11 0.11 0.01 11 6 0.01 0.00 0.05 0.04 0.00 0.04 -0.09 0.00 0.00 12 6 -0.03 -0.05 0.02 -0.02 -0.04 0.02 -0.06 -0.01 0.00 13 6 -0.01 -0.05 -0.09 -0.01 -0.01 -0.08 -0.08 0.01 0.12 14 1 0.01 0.02 -0.20 -0.01 0.05 -0.17 -0.11 -0.14 0.36 15 1 -0.02 -0.17 -0.14 -0.05 -0.10 -0.13 -0.14 0.27 0.18 16 1 -0.09 -0.09 0.04 -0.05 -0.07 0.04 0.04 -0.01 -0.01 17 1 -0.02 -0.04 0.03 -0.02 -0.05 0.04 -0.06 -0.04 -0.07 18 1 0.10 -0.01 0.09 0.06 -0.01 0.08 0.00 -0.01 0.02 19 1 -0.01 -0.04 0.04 0.05 -0.01 0.06 -0.12 -0.04 -0.03 20 1 -0.01 0.22 0.18 0.08 0.10 0.01 -0.19 0.22 0.30 21 1 -0.06 0.25 -0.10 0.05 0.09 -0.06 -0.17 0.32 -0.20 22 1 -0.10 -0.08 0.06 0.05 -0.44 0.07 0.05 -0.06 -0.05 23 1 0.03 -0.03 0.10 0.04 -0.04 0.45 0.01 -0.05 -0.04 24 1 0.21 0.12 0.26 -0.23 -0.03 -0.11 0.06 -0.04 -0.06 25 1 -0.05 -0.19 0.29 0.05 0.09 -0.19 0.06 0.06 -0.02 7 8 9 A A A Frequencies -- 400.4939 431.8535 551.8264 Red. masses -- 2.0547 3.0980 1.8434 Frc consts -- 0.1942 0.3404 0.3307 IR Inten -- 0.0578 0.0279 0.8143 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.05 0.18 -0.04 -0.04 0.13 0.07 -0.01 2 6 0.04 0.05 -0.01 0.19 0.02 0.04 0.06 -0.04 -0.04 3 6 0.00 -0.03 0.13 0.00 0.14 0.03 0.01 -0.05 -0.02 4 6 0.01 0.13 -0.03 0.01 0.07 0.14 -0.08 -0.03 -0.06 5 6 -0.03 0.00 -0.02 0.06 -0.01 0.01 -0.10 0.13 0.00 6 1 -0.05 -0.04 -0.02 -0.08 -0.05 -0.09 -0.04 -0.17 0.28 7 1 -0.08 0.01 -0.02 0.15 -0.01 0.00 -0.34 0.38 0.16 8 1 0.12 0.45 0.06 -0.04 -0.06 0.10 -0.24 -0.16 -0.10 9 1 -0.03 0.13 -0.36 -0.02 0.09 0.27 0.04 -0.09 0.15 10 6 -0.10 -0.04 0.10 -0.04 -0.06 -0.05 -0.03 -0.01 0.00 11 6 -0.07 -0.02 -0.01 -0.10 -0.03 -0.04 -0.03 -0.02 0.01 12 6 0.02 0.00 0.00 -0.15 -0.05 -0.03 0.02 -0.01 0.02 13 6 0.10 -0.11 -0.04 -0.14 0.02 -0.06 0.04 -0.03 0.02 14 1 0.13 0.04 -0.27 -0.21 0.06 -0.15 0.07 -0.03 0.02 15 1 0.22 -0.36 -0.07 -0.19 -0.05 -0.10 0.04 -0.04 0.02 16 1 -0.10 0.00 0.00 -0.18 -0.04 -0.04 0.01 0.00 0.01 17 1 0.09 0.11 0.04 -0.15 -0.05 0.01 0.04 0.03 0.00 18 1 -0.04 -0.01 -0.03 -0.16 -0.03 -0.01 -0.04 -0.02 0.00 19 1 -0.12 -0.04 -0.06 -0.05 0.01 0.01 -0.03 -0.01 0.00 20 1 -0.17 -0.06 0.13 0.00 -0.15 -0.26 -0.05 0.02 0.08 21 1 -0.14 -0.04 0.09 -0.06 -0.25 0.13 -0.03 0.05 -0.06 22 1 0.12 0.23 0.00 0.23 -0.13 0.02 0.09 -0.17 -0.05 23 1 0.01 0.02 -0.18 0.30 0.06 0.19 -0.04 -0.02 0.11 24 1 0.00 -0.04 -0.07 0.19 -0.05 -0.04 0.42 0.18 0.12 25 1 0.05 -0.01 -0.09 0.19 -0.09 -0.05 -0.01 -0.19 0.23 10 11 12 A A A Frequencies -- 630.0461 645.3151 722.5418 Red. masses -- 2.3777 2.4175 1.9367 Frc consts -- 0.5561 0.5931 0.5957 IR Inten -- 0.5086 0.2581 0.1908 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 0.05 0.01 -0.03 0.01 0.01 -0.03 2 6 -0.04 -0.04 -0.07 -0.08 -0.13 -0.13 -0.06 -0.06 -0.10 3 6 -0.06 0.05 -0.05 -0.11 -0.03 0.04 0.00 0.00 -0.03 4 6 0.02 0.00 0.00 0.00 0.03 0.06 -0.04 0.11 0.15 5 6 0.05 -0.01 0.01 0.04 0.01 0.02 -0.02 0.00 0.03 6 1 0.03 0.00 -0.02 -0.05 -0.05 -0.02 -0.22 0.06 -0.19 7 1 0.09 -0.02 0.01 0.11 0.06 0.04 0.21 -0.09 -0.03 8 1 0.07 -0.05 -0.01 0.10 0.22 0.12 0.10 0.21 0.18 9 1 0.03 -0.01 0.01 0.04 -0.01 -0.18 -0.14 0.16 -0.02 10 6 -0.10 -0.04 -0.02 0.03 0.00 0.16 0.02 0.01 -0.12 11 6 -0.08 -0.10 0.07 0.11 0.09 0.00 -0.01 -0.06 -0.01 12 6 0.11 0.03 0.15 -0.01 0.04 -0.08 0.04 -0.02 0.02 13 6 0.03 0.18 -0.04 -0.07 0.03 -0.05 0.07 -0.05 0.04 14 1 0.23 0.37 -0.29 -0.09 0.04 -0.07 0.06 -0.11 0.13 15 1 -0.05 -0.19 -0.19 0.05 0.01 -0.01 0.06 0.06 0.07 16 1 0.50 -0.05 0.22 0.03 -0.02 -0.04 -0.13 0.09 -0.06 17 1 -0.02 -0.23 -0.19 -0.07 -0.05 -0.08 0.11 0.11 0.20 18 1 -0.07 -0.07 -0.07 0.33 0.09 -0.09 -0.31 -0.07 0.15 19 1 -0.10 -0.16 0.06 -0.03 -0.14 -0.10 0.13 0.26 0.05 20 1 0.01 0.02 -0.01 0.01 -0.16 -0.11 0.12 0.15 0.05 21 1 -0.16 -0.05 -0.03 0.17 -0.17 0.34 -0.10 0.12 -0.25 22 1 -0.04 -0.08 -0.07 0.00 -0.32 -0.15 -0.03 -0.25 -0.12 23 1 0.00 -0.03 -0.01 -0.14 -0.10 0.10 -0.11 -0.02 0.12 24 1 0.07 -0.03 -0.01 0.31 0.03 0.04 0.18 -0.02 0.00 25 1 -0.04 0.05 0.06 -0.14 0.01 0.24 -0.11 0.03 0.15 13 14 15 A A A Frequencies -- 801.1770 815.0590 847.4678 Red. masses -- 1.4718 1.7389 1.7234 Frc consts -- 0.5566 0.6806 0.7292 IR Inten -- 1.0324 0.3927 0.9754 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.04 -0.01 -0.01 -0.03 0.07 -0.03 2 6 0.01 0.05 -0.02 -0.02 0.06 -0.04 0.03 0.15 0.01 3 6 0.04 0.02 -0.06 -0.01 0.11 -0.03 0.02 -0.01 0.02 4 6 0.00 0.02 0.02 0.03 -0.04 -0.07 -0.01 -0.13 -0.02 5 6 -0.03 -0.01 0.01 0.03 -0.04 -0.01 -0.04 -0.07 0.01 6 1 -0.07 0.07 -0.09 0.15 0.00 0.06 -0.01 0.09 -0.08 7 1 0.06 -0.10 -0.04 -0.03 -0.04 -0.01 0.18 -0.11 -0.02 8 1 0.06 0.01 0.02 0.01 -0.14 -0.10 0.24 0.10 0.04 9 1 -0.07 0.06 0.01 -0.01 -0.01 0.04 -0.14 -0.07 -0.32 10 6 -0.03 0.05 -0.05 -0.07 0.01 0.11 0.04 -0.02 0.01 11 6 -0.08 0.05 0.04 -0.04 -0.06 0.03 0.01 0.00 -0.04 12 6 0.01 0.00 0.04 0.08 -0.05 -0.02 -0.03 0.03 0.00 13 6 0.06 -0.10 0.02 0.05 0.02 -0.04 -0.04 -0.01 0.03 14 1 0.04 -0.20 0.18 -0.15 -0.11 0.11 0.07 0.10 -0.10 15 1 -0.04 0.07 0.04 0.03 0.27 0.03 -0.04 -0.18 -0.02 16 1 0.09 -0.17 0.17 -0.34 0.12 -0.16 0.16 0.03 0.01 17 1 0.10 0.09 -0.23 0.19 0.19 0.37 -0.10 -0.09 -0.12 18 1 0.38 0.07 -0.22 -0.09 -0.09 0.19 -0.12 0.01 -0.05 19 1 -0.21 -0.45 0.04 -0.13 0.13 -0.15 0.08 0.08 0.01 20 1 -0.08 -0.12 -0.32 0.04 -0.05 -0.09 0.00 0.04 0.16 21 1 0.20 -0.11 0.14 -0.05 -0.15 0.26 -0.08 0.06 -0.08 22 1 0.00 -0.15 -0.04 0.02 -0.22 -0.07 0.19 -0.24 -0.05 23 1 0.02 0.08 0.16 0.07 0.12 0.24 -0.05 0.21 0.41 24 1 0.04 -0.04 -0.01 0.10 -0.05 0.00 0.32 0.02 0.02 25 1 -0.03 0.00 0.03 -0.12 0.00 0.10 -0.15 -0.14 0.18 16 17 18 A A A Frequencies -- 874.1222 891.5338 895.9087 Red. masses -- 2.2649 1.6470 2.5971 Frc consts -- 1.0196 0.7713 1.2282 IR Inten -- 0.2355 0.1337 0.2980 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.06 0.08 0.03 0.03 -0.06 -0.04 -0.03 -0.04 2 6 0.11 -0.01 -0.01 -0.02 0.01 0.10 -0.04 0.02 0.02 3 6 -0.03 -0.08 -0.09 -0.02 -0.02 0.02 0.01 0.01 0.02 4 6 -0.11 -0.06 -0.01 0.01 -0.09 0.06 0.06 0.04 0.03 5 6 -0.07 0.06 0.10 -0.02 -0.03 -0.05 0.01 -0.03 -0.05 6 1 -0.17 0.40 -0.23 -0.12 -0.24 0.01 0.02 -0.20 0.08 7 1 0.24 -0.26 -0.11 0.12 0.24 0.11 -0.09 0.13 0.05 8 1 0.15 0.09 0.03 0.22 0.21 0.14 -0.02 -0.02 0.01 9 1 -0.10 -0.08 -0.29 -0.05 -0.08 -0.33 0.03 0.06 0.13 10 6 0.00 -0.04 0.07 -0.05 0.04 -0.08 0.12 -0.02 0.04 11 6 -0.03 -0.06 0.08 0.02 0.00 0.04 -0.12 -0.13 0.13 12 6 0.00 0.03 -0.07 0.02 -0.04 0.02 -0.13 0.08 -0.17 13 6 0.03 0.07 -0.09 0.03 0.07 -0.07 0.08 0.05 -0.02 14 1 0.01 -0.06 0.12 -0.06 -0.05 0.10 0.07 0.00 0.05 15 1 0.04 0.29 -0.02 -0.01 0.27 -0.02 0.33 0.16 0.10 16 1 -0.08 0.01 -0.06 -0.13 -0.04 0.01 0.02 -0.05 -0.07 17 1 0.00 0.04 -0.01 0.01 -0.03 0.16 -0.09 0.11 -0.43 18 1 -0.01 -0.06 0.06 0.10 -0.02 0.10 -0.05 -0.11 0.02 19 1 -0.07 -0.07 0.04 0.01 -0.03 0.04 -0.05 -0.27 0.28 20 1 0.05 0.01 0.12 -0.03 -0.04 -0.25 0.32 0.14 0.15 21 1 0.05 0.04 0.00 0.03 -0.08 0.05 0.09 0.09 -0.06 22 1 0.00 0.04 0.00 -0.01 0.27 0.13 0.00 0.00 0.02 23 1 0.05 -0.03 -0.07 -0.13 -0.05 -0.17 -0.04 0.03 0.04 24 1 -0.21 -0.10 -0.08 0.14 0.28 0.10 0.11 0.07 0.04 25 1 0.26 0.19 -0.21 0.00 -0.26 0.03 -0.12 -0.14 0.09 19 20 21 A A A Frequencies -- 921.0098 928.3071 967.1922 Red. masses -- 2.4665 2.2469 1.8708 Frc consts -- 1.2327 1.1408 1.0311 IR Inten -- 1.0810 1.1348 1.7260 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.13 0.02 0.00 0.05 0.04 0.02 0.00 0.00 2 6 -0.10 0.06 0.05 0.04 -0.08 -0.04 -0.01 -0.03 0.03 3 6 0.00 -0.01 -0.02 -0.02 0.05 0.08 -0.02 0.03 -0.05 4 6 -0.10 0.03 -0.04 -0.11 -0.07 -0.07 -0.01 -0.04 0.03 5 6 0.08 -0.20 -0.03 0.08 -0.02 0.03 0.00 0.02 -0.02 6 1 -0.05 -0.46 0.02 0.23 0.09 0.09 -0.08 -0.11 0.00 7 1 -0.10 -0.15 0.01 0.08 -0.03 0.03 0.11 0.18 0.07 8 1 -0.20 -0.05 -0.07 -0.09 0.10 -0.02 0.15 0.06 0.05 9 1 -0.31 0.16 0.09 -0.19 -0.04 -0.21 -0.05 -0.02 -0.14 10 6 0.00 -0.03 0.02 0.03 0.13 -0.08 0.11 0.05 0.08 11 6 0.01 0.01 0.01 -0.05 -0.04 -0.02 -0.11 -0.05 -0.05 12 6 0.02 0.02 0.00 -0.08 -0.05 -0.03 0.10 0.06 0.02 13 6 -0.01 -0.02 -0.01 0.06 0.02 0.12 -0.09 -0.09 0.03 14 1 -0.03 -0.03 0.01 0.11 0.20 -0.16 -0.03 -0.03 -0.05 15 1 -0.02 0.01 0.00 0.26 -0.30 0.10 -0.34 -0.19 -0.10 16 1 0.01 -0.02 0.02 -0.03 0.07 -0.12 0.15 0.21 -0.10 17 1 0.03 0.04 -0.03 -0.07 -0.04 0.02 0.21 0.21 -0.05 18 1 0.00 0.03 -0.06 0.05 -0.10 0.20 -0.17 -0.03 -0.11 19 1 0.00 -0.03 0.01 -0.03 0.01 -0.01 -0.21 0.04 -0.21 20 1 -0.01 0.01 0.10 0.14 0.00 -0.42 0.37 0.12 -0.04 21 1 -0.01 0.04 -0.05 0.13 -0.12 0.18 0.12 0.01 0.12 22 1 -0.19 0.03 0.05 0.09 0.04 -0.03 -0.18 0.10 0.06 23 1 -0.32 0.05 0.09 0.05 -0.09 -0.14 0.09 -0.05 -0.12 24 1 -0.03 0.09 -0.05 -0.05 0.04 0.02 -0.10 0.20 0.08 25 1 0.22 0.45 -0.07 -0.06 0.27 0.08 0.08 -0.13 -0.08 22 23 24 A A A Frequencies -- 981.0676 1004.9383 1037.4828 Red. masses -- 1.7364 2.3113 1.6425 Frc consts -- 0.9847 1.3753 1.0416 IR Inten -- 2.3227 0.1029 0.2192 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.04 -0.01 -0.05 0.09 0.03 0.00 0.06 0.00 2 6 -0.09 0.07 0.03 0.03 -0.05 -0.03 0.02 -0.05 0.00 3 6 -0.07 -0.02 -0.01 0.15 -0.04 -0.06 0.02 0.00 0.11 4 6 0.09 -0.01 0.00 0.08 0.04 0.04 0.07 -0.02 -0.02 5 6 -0.09 0.03 0.00 -0.10 -0.06 -0.03 -0.08 -0.03 0.01 6 1 -0.27 0.02 -0.16 -0.28 -0.16 -0.12 -0.14 0.05 -0.10 7 1 -0.11 -0.16 -0.11 -0.09 -0.07 -0.03 -0.18 -0.26 -0.13 8 1 0.08 -0.10 -0.03 0.13 -0.09 0.01 -0.02 -0.06 -0.03 9 1 0.37 -0.17 0.04 -0.04 0.12 0.15 0.24 -0.11 0.06 10 6 -0.01 0.06 -0.01 0.04 0.02 0.10 0.05 0.01 -0.06 11 6 0.01 -0.03 0.00 -0.06 0.00 -0.09 -0.06 0.01 0.03 12 6 -0.02 -0.01 -0.03 -0.09 -0.08 0.03 0.08 0.00 -0.01 13 6 0.02 0.01 0.08 0.05 0.09 0.00 -0.07 0.04 -0.02 14 1 0.16 0.12 -0.06 0.29 0.12 0.03 -0.38 0.05 -0.16 15 1 0.14 -0.21 0.06 -0.14 0.03 -0.10 -0.05 0.00 -0.02 16 1 0.05 0.14 -0.14 0.01 0.07 -0.08 -0.14 -0.02 0.00 17 1 -0.06 -0.06 0.07 -0.24 -0.29 0.16 0.21 0.20 0.05 18 1 0.06 -0.08 0.21 0.01 -0.05 0.10 0.04 0.03 -0.11 19 1 -0.02 0.09 -0.08 -0.21 0.09 -0.30 -0.08 -0.13 0.06 20 1 0.05 -0.01 -0.21 -0.16 -0.12 0.04 0.07 0.05 0.00 21 1 0.12 -0.05 0.12 0.21 0.01 0.14 0.08 0.06 -0.10 22 1 -0.15 -0.07 0.01 0.01 0.03 -0.02 0.36 0.09 0.00 23 1 -0.22 0.08 0.16 -0.06 -0.08 -0.10 -0.27 -0.10 -0.09 24 1 0.00 -0.21 -0.13 -0.06 0.20 0.08 0.13 -0.12 -0.07 25 1 0.26 -0.10 -0.21 -0.11 0.15 0.10 -0.13 0.25 0.15 25 26 27 A A A Frequencies -- 1045.3601 1050.2632 1065.3262 Red. masses -- 1.5269 1.7205 1.6596 Frc consts -- 0.9831 1.1182 1.1097 IR Inten -- 0.3099 0.1710 0.0476 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 -0.07 0.03 -0.05 0.00 0.05 0.02 0.01 2 6 -0.06 0.00 0.05 -0.05 0.03 0.01 -0.04 -0.05 -0.03 3 6 0.03 -0.01 -0.02 0.01 -0.05 0.06 -0.02 0.13 0.02 4 6 -0.04 0.03 -0.04 -0.04 -0.01 0.01 0.04 -0.06 -0.04 5 6 0.04 0.03 0.07 0.04 0.04 0.00 -0.05 0.01 0.00 6 1 0.08 0.21 -0.02 0.27 0.15 0.13 -0.22 -0.05 -0.11 7 1 0.33 0.06 0.07 -0.17 -0.06 -0.05 0.11 0.03 0.01 8 1 0.12 -0.19 -0.11 -0.30 0.25 0.09 0.26 -0.14 -0.06 9 1 -0.27 0.18 0.11 0.09 -0.09 -0.08 0.04 -0.07 -0.07 10 6 0.05 -0.04 0.00 0.09 0.05 0.02 0.03 -0.03 0.03 11 6 -0.06 0.05 0.00 -0.07 0.00 -0.10 -0.01 0.05 -0.06 12 6 0.01 -0.07 -0.01 -0.03 -0.04 0.09 -0.06 -0.05 0.05 13 6 0.00 0.06 0.04 0.05 0.03 -0.09 0.07 0.00 0.02 14 1 -0.12 0.14 -0.15 0.06 -0.11 0.15 -0.18 -0.03 -0.03 15 1 0.13 -0.11 0.04 -0.08 0.29 -0.06 0.32 0.06 0.14 16 1 -0.17 -0.01 -0.06 0.00 -0.13 0.16 -0.16 -0.31 0.24 17 1 0.05 0.00 0.16 -0.11 -0.16 0.03 -0.01 0.00 -0.07 18 1 0.15 0.04 -0.04 -0.18 0.04 -0.21 -0.16 0.13 -0.33 19 1 -0.21 -0.11 -0.14 -0.07 0.04 -0.11 0.08 -0.04 0.08 20 1 -0.13 -0.04 0.18 0.26 0.09 -0.05 0.18 0.10 0.13 21 1 0.24 0.16 -0.15 0.00 -0.02 0.08 -0.29 -0.04 -0.01 22 1 -0.01 0.08 0.06 0.09 -0.04 -0.01 -0.21 -0.01 -0.01 23 1 -0.23 -0.03 -0.03 -0.28 0.03 0.10 0.13 -0.04 -0.06 24 1 0.17 -0.06 -0.04 0.07 -0.30 -0.12 -0.10 0.14 0.04 25 1 0.03 -0.32 -0.04 0.07 -0.04 -0.07 0.08 0.05 -0.05 28 29 30 A A A Frequencies -- 1088.0503 1119.8036 1195.0015 Red. masses -- 1.6648 1.8790 1.4150 Frc consts -- 1.1612 1.3882 1.1906 IR Inten -- 0.3580 0.1886 0.2496 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.05 0.03 -0.02 0.07 -0.01 0.08 0.04 2 6 -0.05 -0.07 0.03 -0.05 0.00 -0.10 0.06 -0.02 -0.05 3 6 0.12 0.06 0.03 0.18 0.04 0.05 -0.06 -0.03 0.00 4 6 0.02 0.00 -0.06 0.01 -0.08 0.06 0.07 0.02 0.03 5 6 -0.04 0.01 0.06 -0.03 0.04 -0.06 -0.05 -0.06 -0.03 6 1 0.05 0.26 -0.04 0.18 0.05 0.13 0.35 0.19 0.15 7 1 0.13 -0.09 -0.02 -0.16 0.11 -0.01 -0.10 -0.06 -0.03 8 1 0.09 -0.15 -0.10 -0.05 0.27 0.16 0.08 -0.06 0.01 9 1 -0.22 0.15 0.10 -0.12 -0.02 -0.17 -0.25 0.21 0.13 10 6 -0.06 0.05 0.04 0.00 -0.02 -0.02 -0.02 0.02 -0.01 11 6 0.05 -0.05 0.00 -0.02 0.00 0.03 0.01 0.00 0.01 12 6 -0.04 0.06 -0.01 0.01 -0.02 -0.04 0.03 0.03 0.01 13 6 0.01 -0.05 -0.02 -0.03 0.05 0.02 -0.04 -0.02 -0.01 14 1 0.04 -0.09 0.07 -0.18 0.13 -0.16 -0.10 -0.03 -0.01 15 1 -0.30 0.06 -0.10 -0.14 -0.07 -0.06 0.35 -0.01 0.14 16 1 0.14 0.01 0.03 -0.10 0.02 -0.07 0.03 -0.02 0.05 17 1 -0.02 0.07 -0.23 0.11 0.14 -0.02 -0.11 -0.16 0.12 18 1 -0.13 -0.06 0.09 0.07 -0.01 0.04 -0.06 0.03 -0.09 19 1 0.21 0.09 0.15 0.03 -0.11 0.14 -0.06 0.03 -0.09 20 1 -0.01 -0.02 -0.12 -0.30 -0.11 0.10 0.17 0.07 -0.10 21 1 -0.24 -0.17 0.21 -0.04 -0.01 -0.04 0.01 -0.01 0.01 22 1 0.08 0.12 0.04 -0.36 -0.23 -0.11 0.01 -0.05 -0.06 23 1 -0.40 -0.13 -0.14 -0.11 0.03 0.13 -0.24 -0.04 0.00 24 1 0.15 -0.07 -0.06 -0.23 -0.02 0.01 -0.10 0.16 0.07 25 1 0.02 -0.15 0.00 0.23 -0.09 -0.21 0.22 -0.39 -0.22 31 32 33 A A A Frequencies -- 1212.7988 1232.2301 1253.8459 Red. masses -- 1.5831 1.6014 1.4363 Frc consts -- 1.3719 1.4326 1.3304 IR Inten -- 1.2206 0.7695 1.5207 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.01 0.04 -0.03 -0.02 -0.03 -0.04 0.04 2 6 0.01 -0.03 0.02 -0.06 -0.02 0.01 0.03 0.04 -0.05 3 6 -0.02 0.06 -0.06 0.06 0.08 0.08 0.07 -0.07 0.05 4 6 0.01 -0.02 0.05 0.01 -0.05 -0.01 -0.03 0.04 -0.06 5 6 -0.02 -0.01 -0.02 -0.03 0.04 -0.01 0.04 0.01 0.03 6 1 0.20 0.11 0.10 -0.02 0.05 -0.01 -0.30 -0.21 -0.12 7 1 -0.18 -0.10 -0.07 -0.02 0.04 -0.02 0.29 0.17 0.12 8 1 -0.04 0.12 0.09 0.08 -0.01 0.00 -0.05 -0.07 -0.09 9 1 0.02 -0.03 -0.06 -0.16 0.05 -0.04 0.10 -0.03 0.05 10 6 -0.04 -0.09 0.00 0.00 -0.04 -0.05 -0.03 0.02 -0.01 11 6 0.02 0.10 0.06 -0.01 0.01 0.07 -0.02 0.03 0.05 12 6 -0.02 -0.07 -0.06 0.02 0.08 0.00 0.04 0.00 -0.05 13 6 0.04 0.01 0.06 -0.03 -0.08 -0.06 -0.02 0.00 0.00 14 1 0.32 0.07 0.07 0.04 -0.16 0.10 0.02 0.02 -0.01 15 1 -0.35 -0.12 -0.12 0.19 0.10 0.08 -0.09 -0.04 -0.04 16 1 -0.08 0.06 -0.16 0.22 0.20 -0.08 -0.04 0.07 -0.11 17 1 0.02 0.01 0.08 -0.33 -0.43 0.24 -0.15 -0.25 0.26 18 1 0.17 0.12 -0.09 0.12 0.00 0.05 -0.08 0.12 -0.27 19 1 -0.15 -0.09 -0.10 -0.29 0.02 -0.29 0.02 -0.11 0.14 20 1 0.46 0.21 0.07 0.05 0.05 0.06 0.31 0.13 -0.12 21 1 -0.28 -0.04 -0.09 0.05 0.05 -0.13 -0.24 -0.12 0.09 22 1 0.09 0.09 0.03 -0.03 0.02 0.01 0.01 -0.11 -0.06 23 1 -0.12 -0.06 -0.08 0.21 0.00 -0.02 -0.22 0.04 0.10 24 1 0.09 -0.09 -0.06 0.03 -0.09 -0.05 -0.17 0.09 0.09 25 1 -0.01 -0.01 0.01 -0.07 0.28 0.10 0.03 -0.07 -0.04 34 35 36 A A A Frequencies -- 1267.3698 1269.4404 1274.2799 Red. masses -- 1.2884 1.6870 1.3087 Frc consts -- 1.2193 1.6017 1.2520 IR Inten -- 0.5603 0.4877 3.0736 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 -0.08 0.02 0.02 0.02 -0.03 0.03 -0.05 2 6 -0.02 -0.02 0.03 -0.02 0.00 -0.07 0.04 -0.01 0.00 3 6 0.00 -0.02 0.01 -0.08 0.01 0.16 0.07 0.03 -0.02 4 6 0.02 0.01 -0.01 0.02 0.02 -0.06 -0.04 0.03 -0.01 5 6 -0.02 -0.04 0.06 -0.03 -0.05 0.04 0.02 -0.05 0.07 6 1 0.11 0.20 0.01 0.03 0.07 0.00 -0.02 0.05 -0.03 7 1 -0.07 -0.23 -0.06 0.21 -0.01 0.05 0.07 -0.16 0.00 8 1 -0.22 0.11 0.02 -0.03 -0.11 -0.09 -0.33 0.17 0.03 9 1 0.06 -0.01 0.05 0.06 0.00 0.10 0.42 -0.24 -0.05 10 6 0.03 0.04 0.01 0.03 -0.04 -0.04 -0.01 -0.02 -0.01 11 6 -0.04 0.01 0.01 -0.03 0.03 -0.03 0.02 -0.02 0.02 12 6 0.04 -0.03 -0.03 -0.02 -0.02 0.02 -0.02 0.05 0.01 13 6 -0.02 0.00 -0.01 0.06 0.00 -0.04 -0.01 -0.01 0.01 14 1 0.16 0.00 0.06 0.16 -0.07 0.12 -0.18 0.01 -0.09 15 1 0.02 -0.01 0.00 -0.42 0.15 -0.18 0.12 0.00 0.06 16 1 0.02 0.16 -0.17 0.09 0.11 -0.07 -0.01 -0.11 0.13 17 1 -0.05 -0.15 0.21 0.06 0.10 -0.09 -0.04 0.01 -0.09 18 1 -0.13 0.08 -0.26 0.29 -0.08 0.34 0.09 -0.05 0.14 19 1 0.18 -0.15 0.35 -0.01 -0.01 0.00 -0.23 0.13 -0.35 20 1 -0.18 -0.07 0.01 0.05 0.04 0.09 0.07 0.03 0.01 21 1 -0.08 -0.05 0.08 0.08 0.08 -0.14 -0.08 -0.02 -0.03 22 1 -0.32 0.02 0.04 0.00 -0.09 -0.08 -0.36 -0.02 0.02 23 1 0.39 0.01 -0.06 0.17 0.04 0.07 -0.11 -0.03 -0.04 24 1 0.14 0.15 0.00 -0.15 0.31 0.13 0.04 0.20 0.06 25 1 -0.03 -0.11 0.02 0.15 -0.22 -0.13 -0.04 -0.20 0.00 37 38 39 A A A Frequencies -- 1294.2630 1325.4150 1336.6811 Red. masses -- 1.3914 1.3051 1.3750 Frc consts -- 1.3732 1.3508 1.4475 IR Inten -- 0.7109 0.3081 0.2649 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.03 0.01 -0.02 -0.02 0.04 -0.07 -0.03 2 6 0.05 -0.02 0.00 0.03 0.01 0.01 0.04 0.02 0.01 3 6 -0.04 0.12 -0.03 0.00 0.02 0.00 0.00 -0.04 0.04 4 6 -0.06 0.02 0.02 -0.04 0.02 0.02 -0.02 0.04 0.01 5 6 0.02 -0.02 -0.02 -0.02 -0.02 -0.02 -0.08 -0.04 -0.04 6 1 0.07 -0.04 0.04 0.18 0.11 0.08 0.32 0.26 0.12 7 1 0.03 0.05 0.03 -0.03 0.00 -0.01 0.18 0.17 0.08 8 1 0.14 -0.07 -0.01 0.19 -0.09 -0.01 0.25 -0.17 -0.05 9 1 0.33 -0.22 -0.11 0.16 -0.10 -0.04 0.12 -0.04 0.04 10 6 0.06 -0.01 0.01 -0.08 -0.02 0.03 0.02 0.02 -0.02 11 6 -0.03 0.01 0.00 -0.01 -0.01 -0.05 0.02 -0.01 0.02 12 6 -0.01 -0.03 0.02 0.02 0.05 -0.03 0.01 -0.02 -0.01 13 6 0.00 -0.04 -0.03 0.08 -0.02 0.04 -0.06 0.03 -0.01 14 1 0.12 -0.09 0.10 -0.32 -0.02 -0.11 0.35 0.05 0.12 15 1 0.14 0.05 0.05 -0.26 -0.02 -0.09 0.05 -0.02 0.01 16 1 0.22 0.31 -0.21 -0.04 -0.09 0.07 -0.14 -0.15 0.08 17 1 -0.03 -0.06 0.07 -0.20 -0.26 0.16 0.12 0.15 -0.07 18 1 0.00 0.02 -0.05 -0.05 -0.02 0.00 -0.06 0.02 -0.08 19 1 0.07 -0.07 0.17 0.20 -0.05 0.24 -0.08 0.05 -0.13 20 1 -0.37 -0.14 0.15 0.16 0.06 -0.04 -0.02 -0.01 -0.04 21 1 -0.05 0.01 -0.02 0.50 0.19 -0.06 -0.09 -0.05 0.03 22 1 0.11 0.03 0.00 -0.19 -0.01 0.02 -0.30 -0.03 0.02 23 1 -0.50 -0.07 -0.02 -0.08 -0.01 0.00 -0.11 0.02 0.05 24 1 -0.07 0.03 0.04 0.02 0.05 0.01 -0.04 0.13 0.05 25 1 0.02 -0.05 -0.03 -0.06 0.13 0.06 -0.14 0.40 0.15 40 41 42 A A A Frequencies -- 1338.3212 1357.0467 1363.1647 Red. masses -- 1.2535 1.3616 1.2871 Frc consts -- 1.3228 1.4774 1.4092 IR Inten -- 0.3318 0.1825 0.8252 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.01 0.01 -0.02 -0.01 -0.03 0.08 0.06 2 6 0.06 0.01 0.02 0.02 0.01 0.00 0.03 -0.03 0.01 3 6 0.00 -0.06 -0.01 -0.01 -0.04 0.00 -0.03 0.03 0.01 4 6 0.01 0.01 0.01 0.04 0.00 -0.01 0.04 0.00 -0.02 5 6 0.00 0.01 -0.02 -0.03 -0.01 0.00 -0.06 -0.05 -0.04 6 1 0.00 -0.01 -0.01 0.03 0.06 0.01 0.00 -0.05 0.00 7 1 -0.04 0.04 0.00 0.13 0.09 0.05 0.45 0.36 0.19 8 1 0.09 -0.06 -0.01 -0.14 0.07 0.01 -0.28 0.11 0.01 9 1 -0.10 0.07 0.02 -0.07 0.06 0.05 0.06 -0.01 0.02 10 6 0.03 -0.01 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 11 6 -0.07 0.05 -0.06 0.06 0.01 0.04 0.00 -0.01 0.00 12 6 0.01 0.00 0.04 -0.08 -0.08 0.06 0.01 0.01 -0.02 13 6 0.00 0.00 -0.02 0.06 0.01 -0.02 0.00 -0.01 0.01 14 1 -0.22 -0.02 -0.06 -0.38 -0.02 -0.14 0.10 0.00 0.02 15 1 0.12 0.01 0.03 0.03 0.08 -0.01 -0.06 0.00 -0.01 16 1 0.12 0.14 -0.05 0.35 0.47 -0.32 -0.07 -0.08 0.05 17 1 0.00 -0.01 0.02 0.11 0.19 -0.16 -0.03 -0.04 0.03 18 1 0.35 -0.10 0.44 -0.17 0.10 -0.27 -0.04 0.00 -0.03 19 1 0.11 -0.08 0.21 -0.05 0.02 -0.10 0.01 0.01 0.01 20 1 0.18 0.06 0.02 0.10 0.04 -0.07 -0.08 -0.03 0.02 21 1 -0.40 -0.14 0.06 0.14 0.06 -0.02 0.11 0.05 -0.03 22 1 -0.38 -0.02 0.04 -0.15 -0.02 0.01 -0.19 0.03 0.03 23 1 -0.08 -0.01 -0.01 -0.01 0.01 0.02 0.03 -0.04 -0.03 24 1 0.11 -0.19 -0.09 0.00 0.01 0.01 0.18 -0.56 -0.24 25 1 -0.09 0.11 0.07 -0.06 0.14 0.06 0.05 -0.05 -0.04 43 44 45 A A A Frequencies -- 1366.9407 1374.6096 1380.2306 Red. masses -- 1.3980 1.6886 1.4467 Frc consts -- 1.5390 1.8799 1.6238 IR Inten -- 0.0274 1.0088 0.1451 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.07 0.00 0.01 -0.06 -0.02 -0.03 -0.03 -0.02 2 6 0.03 -0.01 -0.01 0.06 0.02 0.01 0.10 0.00 -0.01 3 6 -0.02 -0.02 0.08 -0.12 0.00 -0.02 -0.03 0.06 0.05 4 6 -0.06 0.02 0.01 0.08 -0.04 -0.01 0.05 -0.06 -0.02 5 6 0.07 0.03 -0.02 -0.01 0.02 0.01 0.05 0.06 0.04 6 1 -0.06 -0.14 -0.03 -0.05 0.04 -0.03 -0.26 -0.12 -0.11 7 1 -0.29 -0.13 -0.10 0.01 0.01 0.00 -0.16 -0.12 -0.07 8 1 0.45 -0.28 -0.07 -0.22 0.13 0.04 -0.18 0.10 0.02 9 1 0.01 -0.02 -0.02 -0.24 0.16 0.07 -0.27 0.13 0.01 10 6 0.03 0.03 -0.03 0.10 0.03 -0.02 -0.05 -0.03 0.01 11 6 0.03 -0.02 0.06 0.00 -0.02 0.04 0.01 0.00 -0.02 12 6 -0.02 -0.01 -0.01 0.01 0.05 -0.04 0.01 -0.02 0.00 13 6 0.04 0.01 0.00 0.10 -0.01 0.05 -0.05 0.00 -0.02 14 1 -0.03 -0.02 0.01 -0.23 -0.01 -0.08 0.38 0.02 0.13 15 1 -0.22 0.02 -0.09 -0.35 -0.03 -0.13 0.09 0.04 0.04 16 1 0.00 0.00 -0.02 -0.10 -0.14 0.09 -0.05 -0.05 0.02 17 1 -0.01 0.01 -0.03 -0.16 -0.19 0.09 0.09 0.10 -0.03 18 1 -0.14 0.05 -0.21 -0.05 0.00 -0.05 -0.03 0.00 -0.02 19 1 -0.15 0.06 -0.21 -0.14 0.01 -0.14 0.09 -0.01 0.08 20 1 -0.13 -0.04 -0.02 -0.37 -0.15 0.08 0.09 0.05 0.01 21 1 -0.05 -0.02 0.00 -0.28 -0.10 0.03 0.38 0.14 -0.07 22 1 -0.38 -0.05 0.01 -0.08 -0.01 0.01 -0.39 -0.02 0.02 23 1 0.08 -0.01 -0.01 -0.26 -0.01 0.01 -0.35 -0.03 0.03 24 1 0.18 -0.28 -0.13 -0.09 0.17 0.08 -0.01 0.03 0.02 25 1 0.04 -0.20 -0.07 -0.09 0.18 0.09 -0.10 0.02 0.07 46 47 48 A A A Frequencies -- 1513.7512 1514.9426 1518.8355 Red. masses -- 1.0835 1.0820 1.0901 Frc consts -- 1.4628 1.4630 1.4816 IR Inten -- 0.7727 0.4616 3.0075 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.01 -0.02 -0.01 0.01 0.00 0.00 0.00 2 6 0.00 0.01 0.01 0.00 0.01 0.01 0.00 -0.05 -0.04 3 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 4 6 -0.02 -0.02 -0.04 -0.01 -0.02 -0.02 -0.02 -0.02 -0.02 5 6 -0.01 0.02 -0.01 -0.01 0.01 0.00 0.02 -0.03 0.00 6 1 0.04 -0.15 0.15 0.01 -0.07 0.06 -0.06 0.20 -0.22 7 1 0.14 -0.13 -0.10 0.07 -0.05 -0.04 -0.20 0.19 0.14 8 1 0.25 0.37 0.09 0.13 0.23 0.05 0.15 0.21 0.05 9 1 0.05 -0.02 0.45 0.03 -0.01 0.27 0.04 -0.02 0.25 10 6 0.00 0.00 0.01 -0.02 0.00 -0.05 -0.01 0.00 -0.02 11 6 0.01 0.01 -0.01 -0.02 -0.02 0.01 0.00 0.00 0.00 12 6 -0.02 0.00 -0.02 0.01 0.00 0.02 -0.01 0.00 -0.01 13 6 -0.01 -0.03 0.01 0.01 0.03 -0.01 0.00 -0.01 0.01 14 1 0.10 0.15 -0.23 -0.09 -0.14 0.22 0.01 0.04 -0.08 15 1 -0.03 0.27 0.08 0.04 -0.26 -0.08 -0.01 0.08 0.02 16 1 0.22 -0.11 0.08 -0.14 0.07 -0.05 0.10 -0.04 0.03 17 1 0.05 0.12 0.22 -0.03 -0.07 -0.15 0.02 0.05 0.09 18 1 -0.13 -0.01 0.10 0.19 0.01 -0.14 0.02 0.00 -0.01 19 1 -0.05 -0.17 -0.01 0.07 0.23 0.01 0.01 0.02 0.00 20 1 0.00 -0.05 -0.08 -0.02 0.22 0.38 -0.01 0.10 0.16 21 1 -0.04 0.06 -0.06 0.18 -0.28 0.28 0.06 -0.13 0.13 22 1 0.01 -0.15 -0.01 0.01 -0.17 -0.01 -0.03 0.53 0.05 23 1 -0.01 -0.02 -0.15 -0.01 -0.03 -0.17 0.02 0.07 0.52 24 1 0.18 0.03 0.06 0.18 0.03 0.06 -0.01 0.00 -0.01 25 1 0.07 0.10 -0.14 0.08 0.10 -0.14 0.00 -0.02 0.00 49 50 51 A A A Frequencies -- 1522.1984 1524.5253 1528.7775 Red. masses -- 1.0824 1.0882 1.0888 Frc consts -- 1.4777 1.4901 1.4993 IR Inten -- 4.1433 2.2009 0.7247 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.02 0.00 0.00 0.00 0.02 0.01 -0.01 2 6 0.00 0.02 0.02 0.00 0.00 0.00 0.00 0.02 0.01 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.02 0.02 5 6 0.03 -0.05 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.10 0.32 -0.34 0.00 -0.02 0.01 0.01 0.02 -0.01 7 1 -0.30 0.31 0.23 0.03 -0.01 -0.01 -0.01 0.01 0.01 8 1 -0.07 -0.08 -0.02 -0.02 0.00 -0.01 -0.11 -0.19 -0.04 9 1 -0.01 0.00 -0.11 0.01 0.00 -0.01 -0.03 0.02 -0.21 10 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.05 11 6 0.00 0.00 0.00 0.04 0.03 -0.02 -0.01 -0.01 0.00 12 6 -0.01 0.00 -0.01 -0.02 0.00 -0.02 -0.03 0.00 -0.03 13 6 0.00 0.00 0.00 0.01 0.05 -0.02 0.00 -0.03 0.01 14 1 0.02 0.01 -0.01 -0.13 -0.23 0.36 0.07 0.13 -0.20 15 1 0.00 0.02 0.01 0.05 -0.41 -0.13 -0.03 0.23 0.06 16 1 0.06 -0.03 0.02 0.24 -0.11 0.09 0.34 -0.17 0.12 17 1 0.01 0.04 0.06 0.05 0.14 0.23 0.07 0.19 0.34 18 1 -0.04 0.00 0.03 -0.38 -0.02 0.27 0.09 0.00 -0.07 19 1 -0.02 -0.05 0.00 -0.14 -0.44 -0.05 0.03 0.10 0.00 20 1 0.01 -0.01 -0.03 -0.01 0.05 0.09 -0.02 0.19 0.33 21 1 0.00 0.03 -0.02 0.05 -0.06 0.06 0.14 -0.26 0.26 22 1 0.03 -0.22 -0.02 -0.01 0.02 0.00 0.02 -0.17 -0.02 23 1 -0.01 -0.03 -0.22 0.00 0.00 0.02 0.01 -0.02 -0.17 24 1 0.39 0.10 0.16 -0.04 -0.01 -0.02 -0.18 -0.04 -0.07 25 1 0.19 0.21 -0.33 -0.02 -0.02 0.03 -0.08 -0.09 0.15 52 53 54 A A A Frequencies -- 1543.6524 1549.6544 3030.6305 Red. masses -- 1.1076 1.1026 1.0647 Frc consts -- 1.5550 1.5601 5.7615 IR Inten -- 0.9718 1.0112 23.7226 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 0.01 0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 4 6 0.02 0.02 0.03 0.00 -0.01 -0.01 0.00 0.00 -0.02 5 6 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.05 -0.21 0.24 -0.01 0.03 -0.04 0.01 -0.01 -0.01 7 1 0.21 -0.21 -0.15 -0.03 0.03 0.02 0.00 0.02 -0.03 8 1 -0.16 -0.23 -0.05 0.04 0.09 0.02 0.00 -0.06 0.21 9 1 -0.04 0.03 -0.28 0.00 0.00 0.10 0.05 0.08 -0.01 10 6 0.00 0.00 0.00 0.01 -0.01 0.04 0.00 0.01 0.03 11 6 -0.01 -0.01 0.00 -0.04 -0.03 0.02 0.00 0.00 0.00 12 6 -0.01 0.00 -0.01 -0.04 0.00 -0.03 -0.01 0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.03 -0.02 0.00 -0.06 -0.01 14 1 -0.01 0.01 -0.01 -0.08 -0.14 0.23 -0.16 0.63 0.41 15 1 -0.01 0.00 0.00 0.03 -0.26 -0.09 0.13 0.08 -0.34 16 1 0.12 -0.06 0.04 0.32 -0.16 0.11 0.00 -0.04 -0.05 17 1 0.02 0.06 0.12 0.06 0.18 0.32 0.07 -0.05 0.01 18 1 0.06 0.00 -0.05 0.34 0.01 -0.24 0.00 0.02 0.01 19 1 0.02 0.08 0.00 0.12 0.40 0.04 -0.04 0.01 0.03 20 1 -0.01 0.02 0.03 0.01 -0.16 -0.25 -0.08 0.16 -0.07 21 1 0.01 -0.03 0.03 -0.11 0.20 -0.20 0.05 -0.27 -0.27 22 1 -0.03 0.29 0.03 0.00 -0.02 0.00 0.00 -0.01 0.05 23 1 0.01 0.03 0.29 -0.01 0.00 -0.02 0.01 -0.05 0.01 24 1 0.40 0.11 0.16 -0.05 -0.01 -0.02 0.01 0.02 -0.04 25 1 0.17 0.22 -0.33 -0.02 -0.02 0.04 0.01 0.00 0.01 55 56 57 A A A Frequencies -- 3032.3357 3036.0631 3036.8535 Red. masses -- 1.0688 1.0644 1.0681 Frc consts -- 5.7901 5.7808 5.8039 IR Inten -- 29.8560 3.2664 26.2150 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 0.04 2 6 0.00 0.00 0.00 0.00 0.02 0.04 0.00 0.00 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.00 -0.06 0.00 0.00 0.01 -0.01 -0.01 -0.02 5 6 0.00 -0.02 0.03 0.00 0.01 -0.01 -0.01 0.04 -0.03 6 1 -0.03 0.01 0.03 0.04 -0.03 -0.05 0.12 -0.09 -0.15 7 1 -0.01 0.21 -0.34 0.00 -0.10 0.17 0.01 -0.32 0.54 8 1 -0.01 -0.23 0.76 0.00 0.04 -0.14 -0.01 -0.08 0.27 9 1 0.13 0.23 -0.03 -0.02 -0.03 0.01 0.11 0.20 -0.02 10 6 0.00 -0.01 -0.02 0.00 -0.01 -0.04 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.01 0.00 14 1 0.02 -0.07 -0.04 -0.07 0.30 0.19 0.02 -0.10 -0.06 15 1 0.01 0.01 -0.02 0.05 0.04 -0.14 -0.02 -0.01 0.04 16 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 17 1 -0.01 0.01 0.00 0.04 -0.03 0.00 -0.01 0.01 0.00 18 1 0.00 0.00 0.00 0.00 0.03 0.01 0.00 -0.02 0.00 19 1 0.04 -0.01 -0.03 0.08 -0.03 -0.07 0.00 0.00 0.00 20 1 0.07 -0.14 0.07 0.12 -0.25 0.12 -0.01 0.02 -0.01 21 1 -0.04 0.21 0.21 -0.08 0.40 0.40 0.00 0.00 0.00 22 1 0.00 0.00 -0.02 -0.02 0.08 -0.50 0.00 -0.01 0.09 23 1 0.00 0.03 -0.01 0.03 -0.27 0.06 0.00 -0.05 0.01 24 1 -0.01 -0.02 0.03 0.00 0.00 0.00 0.11 0.28 -0.53 25 1 0.04 0.00 0.03 0.03 0.01 0.03 0.11 0.01 0.09 58 59 60 A A A Frequencies -- 3042.5479 3045.0862 3053.3701 Red. masses -- 1.0634 1.0629 1.0647 Frc consts -- 5.7997 5.8069 5.8484 IR Inten -- 34.1828 48.5283 18.5428 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.03 0.02 0.01 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 0.02 0.00 -0.02 -0.05 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 -0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 5 6 -0.02 0.03 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 6 1 0.20 -0.15 -0.23 0.04 -0.03 -0.05 0.00 0.00 0.00 7 1 0.01 -0.22 0.37 0.00 -0.08 0.13 0.00 0.00 0.00 8 1 0.00 -0.07 0.21 0.00 0.03 -0.09 0.00 0.00 0.00 9 1 0.09 0.16 -0.02 0.01 0.02 0.00 -0.01 -0.02 0.00 10 6 0.00 0.00 0.01 0.00 -0.01 -0.03 0.00 -0.01 0.00 11 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.03 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.05 13 6 0.00 0.01 0.00 0.00 -0.02 0.00 -0.01 0.00 0.02 14 1 0.02 -0.08 -0.05 -0.05 0.18 0.11 0.01 -0.04 -0.02 15 1 0.00 0.00 0.00 0.04 0.03 -0.11 0.06 0.05 -0.17 16 1 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.04 0.43 0.57 17 1 -0.01 0.01 0.00 0.03 -0.02 0.00 0.34 -0.23 0.02 18 1 0.00 -0.03 -0.01 0.00 0.04 0.01 -0.03 -0.44 -0.11 19 1 -0.03 0.01 0.02 0.08 -0.02 -0.06 -0.19 0.07 0.15 20 1 -0.04 0.08 -0.04 0.10 -0.20 0.10 -0.03 0.06 -0.03 21 1 0.02 -0.09 -0.09 -0.06 0.27 0.27 -0.01 0.05 0.05 22 1 -0.01 0.02 -0.19 0.04 -0.10 0.68 0.00 0.00 0.01 23 1 0.00 0.05 -0.01 -0.03 0.37 -0.08 0.00 0.00 0.00 24 1 -0.11 -0.30 0.57 -0.02 -0.05 0.10 0.00 0.00 -0.01 25 1 -0.26 -0.02 -0.19 -0.16 -0.02 -0.12 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3065.5448 3075.2212 3083.0319 Red. masses -- 1.0686 1.0972 1.0940 Frc consts -- 5.9167 6.1133 6.1266 IR Inten -- 43.7040 37.2485 15.6620 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.01 0.00 -0.01 -0.02 0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 6 1 0.02 -0.02 -0.02 0.01 -0.01 -0.01 0.04 -0.03 -0.04 7 1 0.00 -0.01 0.02 0.00 0.01 -0.01 0.00 0.02 -0.04 8 1 0.00 -0.01 0.04 0.00 0.01 -0.05 0.00 -0.01 0.05 9 1 -0.03 -0.06 0.00 0.10 0.17 -0.01 0.01 0.02 0.00 10 6 -0.01 0.02 0.01 -0.03 0.06 -0.01 0.01 -0.03 0.01 11 6 -0.03 -0.04 0.01 0.02 -0.02 -0.02 -0.02 0.00 0.01 12 6 -0.01 -0.01 -0.03 -0.02 0.02 0.00 -0.02 0.01 -0.01 13 6 -0.01 0.01 0.02 0.01 0.00 -0.03 0.03 0.00 -0.07 14 1 0.03 -0.12 -0.07 -0.02 0.09 0.05 -0.05 0.23 0.13 15 1 0.07 0.06 -0.19 -0.12 -0.10 0.32 -0.25 -0.19 0.64 16 1 -0.03 0.26 0.34 0.00 -0.01 -0.02 -0.01 0.08 0.10 17 1 0.15 -0.11 0.01 0.27 -0.18 0.02 0.25 -0.17 0.02 18 1 0.03 0.61 0.15 0.01 0.11 0.02 0.00 0.08 0.02 19 1 0.37 -0.12 -0.29 -0.30 0.09 0.24 0.20 -0.06 -0.16 20 1 0.06 -0.13 0.07 0.28 -0.55 0.29 -0.15 0.29 -0.16 21 1 0.03 -0.15 -0.16 0.04 -0.19 -0.21 -0.02 0.10 0.11 22 1 0.00 0.00 -0.03 0.00 0.00 -0.01 0.01 -0.01 0.09 23 1 0.00 -0.01 0.00 0.00 -0.02 0.00 0.02 -0.20 0.03 24 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 25 1 0.01 0.00 0.01 0.00 0.00 0.00 -0.10 -0.01 -0.07 64 65 66 A A A Frequencies -- 3084.3402 3085.9990 3091.1118 Red. masses -- 1.0970 1.0974 1.1008 Frc consts -- 6.1485 6.1578 6.1971 IR Inten -- 64.1031 2.5777 11.3306 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.02 0.01 0.00 0.01 0.02 0.00 0.01 2 6 -0.01 0.06 -0.03 0.00 0.04 -0.02 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.02 0.04 -0.02 -0.03 -0.05 0.02 -0.01 -0.01 0.00 5 6 -0.01 0.00 0.01 0.01 -0.01 -0.01 0.02 -0.01 -0.04 6 1 0.11 -0.08 -0.12 -0.14 0.11 0.16 -0.29 0.22 0.32 7 1 0.00 0.02 -0.03 0.00 0.02 -0.04 0.01 -0.07 0.10 8 1 0.00 -0.04 0.16 0.00 0.06 -0.22 0.00 0.00 -0.01 9 1 -0.24 -0.40 0.03 0.34 0.57 -0.04 0.09 0.15 -0.01 10 6 0.00 0.01 0.00 0.00 0.01 0.00 0.01 -0.03 0.00 11 6 0.01 0.00 -0.01 -0.01 0.02 0.01 0.02 -0.03 -0.02 12 6 0.00 0.00 0.00 0.02 -0.02 -0.01 -0.03 0.03 0.01 13 6 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.01 0.02 14 1 0.02 -0.08 -0.05 0.01 -0.03 -0.02 0.03 -0.14 -0.09 15 1 0.04 0.03 -0.10 0.03 0.02 -0.07 0.07 0.06 -0.18 16 1 0.00 -0.03 -0.04 0.00 0.08 0.11 0.01 -0.15 -0.21 17 1 -0.04 0.03 0.00 -0.22 0.14 -0.02 0.39 -0.25 0.04 18 1 0.00 0.02 0.00 -0.01 -0.16 -0.04 0.03 0.32 0.07 19 1 -0.12 0.04 0.10 0.18 -0.05 -0.14 -0.21 0.06 0.17 20 1 0.05 -0.09 0.05 0.03 -0.07 0.04 -0.11 0.22 -0.12 21 1 0.00 -0.01 -0.01 0.01 -0.05 -0.06 -0.02 0.12 0.13 22 1 0.01 -0.03 0.27 0.01 -0.01 0.16 0.00 0.00 -0.02 23 1 0.06 -0.63 0.11 0.04 -0.43 0.07 0.00 -0.05 0.01 24 1 0.01 0.03 -0.05 0.00 -0.02 0.03 0.01 0.01 -0.01 25 1 -0.33 -0.04 -0.23 -0.16 -0.02 -0.11 -0.21 -0.02 -0.15 67 68 69 A A A Frequencies -- 3093.3161 3100.4091 3110.5139 Red. masses -- 1.1009 1.1050 1.1054 Frc consts -- 6.2065 6.2584 6.3013 IR Inten -- 47.8374 81.5337 88.8563 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.03 0.03 -0.01 0.06 0.00 0.00 0.00 2 6 0.00 -0.02 0.02 0.00 -0.02 0.02 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.02 -0.02 -0.01 -0.02 0.01 0.00 0.01 0.00 5 6 0.03 -0.01 -0.05 -0.02 0.00 0.05 0.00 0.00 0.00 6 1 -0.34 0.26 0.37 0.25 -0.19 -0.28 -0.01 0.01 0.01 7 1 0.01 -0.11 0.18 -0.01 0.17 -0.27 0.00 -0.01 0.01 8 1 0.00 -0.05 0.19 0.00 0.04 -0.16 0.00 -0.01 0.02 9 1 -0.13 -0.22 0.02 0.09 0.16 -0.01 -0.05 -0.08 0.01 10 6 -0.01 0.02 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 11 6 -0.01 0.01 0.01 0.00 0.00 0.00 -0.03 0.05 0.04 12 6 0.02 -0.02 -0.01 0.00 0.00 0.00 -0.04 0.04 0.02 13 6 0.01 -0.01 -0.02 0.00 0.00 0.01 -0.01 0.01 0.01 14 1 -0.03 0.11 0.07 0.00 -0.02 -0.01 0.03 -0.11 -0.07 15 1 -0.06 -0.05 0.16 0.02 0.02 -0.06 0.04 0.03 -0.10 16 1 0.00 0.09 0.13 0.00 -0.02 -0.03 0.01 -0.23 -0.32 17 1 -0.20 0.13 -0.02 0.04 -0.02 0.00 0.42 -0.27 0.04 18 1 -0.01 -0.15 -0.03 0.00 0.01 0.00 -0.04 -0.44 -0.10 19 1 0.10 -0.03 -0.08 0.00 0.00 0.00 0.41 -0.11 -0.32 20 1 0.07 -0.13 0.07 -0.02 0.04 -0.02 0.07 -0.13 0.07 21 1 0.02 -0.09 -0.09 0.00 0.00 0.00 0.02 -0.12 -0.12 22 1 -0.01 0.02 -0.20 -0.01 0.03 -0.25 0.00 0.00 0.00 23 1 -0.02 0.23 -0.04 -0.02 0.26 -0.04 0.00 -0.02 0.00 24 1 0.03 0.06 -0.11 0.08 0.18 -0.33 0.00 0.00 0.00 25 1 -0.37 -0.04 -0.26 -0.48 -0.06 -0.34 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Molecular mass: 124.12520 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 563.648041555.331301606.07543 X 1.00000 0.00153 0.00107 Y -0.00153 0.99999 0.00310 Z -0.00106 -0.00310 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15367 0.05569 0.05393 Rotational constants (GHZ): 3.20189 1.16036 1.12370 Zero-point vibrational energy 616042.3 (Joules/Mol) 147.23764 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 48.80 120.54 215.94 322.14 420.63 (Kelvin) 531.90 576.22 621.34 793.95 906.49 928.46 1039.58 1152.71 1172.69 1219.32 1257.67 1282.72 1289.01 1325.13 1335.63 1391.57 1411.54 1445.88 1492.70 1504.04 1511.09 1532.76 1565.46 1611.15 1719.34 1744.94 1772.90 1804.00 1823.46 1826.44 1833.40 1862.15 1906.97 1923.18 1925.54 1952.49 1961.29 1966.72 1977.75 1985.84 2177.95 2179.66 2185.26 2190.10 2193.45 2199.57 2220.97 2229.60 4360.40 4362.85 4368.21 4369.35 4377.54 4381.19 4393.11 4410.63 4424.55 4435.79 4437.67 4440.06 4447.41 4450.59 4460.79 4475.33 Zero-point correction= 0.234638 (Hartree/Particle) Thermal correction to Energy= 0.243197 Thermal correction to Enthalpy= 0.244141 Thermal correction to Gibbs Free Energy= 0.200638 Sum of electronic and zero-point Energies= -352.364165 Sum of electronic and thermal Energies= -352.355606 Sum of electronic and thermal Enthalpies= -352.354662 Sum of electronic and thermal Free Energies= -352.398166 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 152.609 33.852 91.561 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.362 Rotational 0.889 2.981 28.734 Vibrational 150.831 27.890 22.465 Vibration 1 0.594 1.983 5.586 Vibration 2 0.601 1.960 3.800 Vibration 3 0.618 1.903 2.671 Vibration 4 0.649 1.805 1.927 Vibration 5 0.688 1.688 1.460 Vibration 6 0.742 1.535 1.081 Vibration 7 0.766 1.469 0.961 Vibration 8 0.793 1.401 0.853 Vibration 9 0.907 1.136 0.540 Q Log10(Q) Ln(Q) Total Bot 0.516720D-92 -92.286745 -212.498083 Total V=0 0.435580D+16 15.639068 36.010285 Vib (Bot) 0.223803-105 -105.650135 -243.268426 Vib (Bot) 1 0.610259D+01 0.785514 1.808713 Vib (Bot) 2 0.245663D+01 0.390339 0.898790 Vib (Bot) 3 0.135096D+01 0.130641 0.300812 Vib (Bot) 4 0.881988D+00 -0.054537 -0.125577 Vib (Bot) 5 0.653271D+00 -0.184906 -0.425762 Vib (Bot) 6 0.492574D+00 -0.307529 -0.708111 Vib (Bot) 7 0.444880D+00 -0.351757 -0.809950 Vib (Bot) 8 0.402883D+00 -0.394821 -0.909108 Vib (Bot) 9 0.283889D+00 -0.546852 -1.259173 Vib (V=0) 0.188659D+03 2.275678 5.239942 Vib (V=0) 1 0.662304D+01 0.821057 1.890554 Vib (V=0) 2 0.300699D+01 0.478133 1.100941 Vib (V=0) 3 0.194051D+01 0.287917 0.662953 Vib (V=0) 4 0.151386D+01 0.180084 0.414660 Vib (V=0) 5 0.132266D+01 0.121447 0.279642 Vib (V=0) 6 0.120188D+01 0.079859 0.183883 Vib (V=0) 7 0.116927D+01 0.067914 0.156377 Vib (V=0) 8 0.114212D+01 0.057711 0.132884 Vib (V=0) 9 0.107497D+01 0.031397 0.072295 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.543557D+08 7.735245 17.811060 Rotational 0.424761D+06 5.628145 12.959282 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006368 -0.000004808 0.000008914 2 6 -0.000005207 0.000000973 0.000008351 3 6 0.000007632 -0.000003272 -0.000004862 4 6 -0.000005700 -0.000004459 0.000000121 5 6 -0.000010575 0.000002933 0.000002058 6 1 -0.000012748 -0.000002537 -0.000000563 7 1 -0.000008837 -0.000002533 0.000001918 8 1 -0.000007966 -0.000000049 -0.000004692 9 1 -0.000004307 0.000000604 -0.000006699 10 6 0.000004949 0.000001931 0.000002677 11 6 0.000008813 0.000000124 -0.000011512 12 6 0.000003667 0.000003198 -0.000004365 13 6 0.000003675 0.000001409 0.000002410 14 1 0.000008596 0.000002184 0.000004248 15 1 0.000001412 -0.000000742 0.000000472 16 1 0.000004018 -0.000000922 -0.000009796 17 1 0.000011399 0.000000633 -0.000006737 18 1 0.000007151 0.000001330 -0.000011772 19 1 0.000012225 0.000002514 -0.000007014 20 1 0.000002981 0.000001777 -0.000004246 21 1 0.000007930 0.000002277 0.000002496 22 1 0.000001066 -0.000000740 0.000007911 23 1 -0.000000852 0.000000565 0.000011566 24 1 -0.000011905 -0.000001146 0.000007802 25 1 -0.000011050 -0.000001246 0.000011314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012748 RMS 0.000006078 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003967 RMS 0.000000995 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00019 0.00044 0.00394 0.00509 0.01435 Eigenvalues --- 0.01521 0.01649 0.01800 0.03633 0.03713 Eigenvalues --- 0.03957 0.04045 0.04103 0.04171 0.04193 Eigenvalues --- 0.04216 0.04268 0.04429 0.04565 0.04808 Eigenvalues --- 0.04874 0.05293 0.05342 0.06081 0.06190 Eigenvalues --- 0.06193 0.06325 0.06347 0.06529 0.06629 Eigenvalues --- 0.06813 0.06901 0.08409 0.09009 0.09196 Eigenvalues --- 0.09261 0.09362 0.09689 0.09873 0.10361 Eigenvalues --- 0.19522 0.20589 0.21327 0.22168 0.22822 Eigenvalues --- 0.23273 0.23366 0.25349 0.25905 0.27083 Eigenvalues --- 0.27927 0.28206 0.29293 0.32546 0.32701 Eigenvalues --- 0.32779 0.32799 0.32877 0.33045 0.33090 Eigenvalues --- 0.33378 0.33630 0.33692 0.33819 0.33833 Eigenvalues --- 0.33913 0.33945 0.34185 0.34317 Angle between quadratic step and forces= 81.30 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00074314 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91498 0.00000 0.00000 0.00007 0.00007 2.91505 R2 2.90215 0.00000 0.00000 0.00002 0.00002 2.90217 R3 2.07586 0.00000 0.00000 -0.00001 -0.00001 2.07586 R4 2.07077 0.00000 0.00000 0.00000 0.00000 2.07077 R5 2.95348 0.00000 0.00000 0.00006 0.00006 2.95354 R6 2.07443 0.00000 0.00000 -0.00002 -0.00002 2.07441 R7 2.07138 0.00000 0.00000 0.00000 0.00000 2.07138 R8 2.95409 0.00000 0.00000 -0.00010 -0.00010 2.95399 R9 2.92699 0.00000 0.00000 0.00003 0.00003 2.92701 R10 2.91832 0.00000 0.00000 -0.00001 -0.00001 2.91830 R11 2.90444 0.00000 0.00000 -0.00003 -0.00003 2.90441 R12 2.07657 0.00000 0.00000 0.00001 0.00001 2.07657 R13 2.07151 0.00000 0.00000 0.00000 0.00000 2.07151 R14 2.07113 0.00000 0.00000 0.00000 0.00000 2.07113 R15 2.07664 0.00000 0.00000 0.00000 0.00000 2.07664 R16 2.92779 0.00000 0.00000 -0.00001 -0.00001 2.92778 R17 2.07326 0.00000 0.00000 0.00001 0.00001 2.07327 R18 2.07560 0.00000 0.00000 0.00000 0.00000 2.07560 R19 2.94590 0.00000 0.00000 0.00000 0.00000 2.94590 R20 2.07036 0.00000 0.00000 0.00000 0.00000 2.07036 R21 2.06983 0.00000 0.00000 0.00000 0.00000 2.06983 R22 2.91448 0.00000 0.00000 0.00001 0.00001 2.91449 R23 2.07171 0.00000 0.00000 0.00000 0.00000 2.07171 R24 2.06984 0.00000 0.00000 0.00000 0.00000 2.06985 R25 2.07671 0.00000 0.00000 0.00000 0.00000 2.07671 R26 2.07283 0.00000 0.00000 0.00000 0.00000 2.07284 A1 1.80512 0.00000 0.00000 0.00009 0.00009 1.80521 A2 1.92541 0.00000 0.00000 -0.00001 -0.00001 1.92540 A3 1.97122 0.00000 0.00000 -0.00002 -0.00002 1.97120 A4 1.91059 0.00000 0.00000 -0.00002 -0.00002 1.91057 A5 1.98107 0.00000 0.00000 -0.00002 -0.00001 1.98106 A6 1.87037 0.00000 0.00000 -0.00003 -0.00003 1.87034 A7 1.86313 0.00000 0.00000 0.00005 0.00005 1.86318 A8 1.91305 0.00000 0.00000 0.00008 0.00008 1.91313 A9 1.96045 0.00000 0.00000 -0.00009 -0.00009 1.96036 A10 1.91353 0.00000 0.00000 0.00002 0.00002 1.91355 A11 1.95317 0.00000 0.00000 -0.00003 -0.00003 1.95314 A12 1.86068 0.00000 0.00000 -0.00002 -0.00002 1.86066 A13 1.82165 0.00000 0.00000 -0.00002 -0.00002 1.82163 A14 1.97881 0.00000 0.00000 -0.00003 -0.00003 1.97879 A15 2.00648 0.00000 0.00000 0.00004 0.00004 2.00652 A16 1.94199 0.00000 0.00000 -0.00010 -0.00010 1.94189 A17 1.95959 0.00000 0.00000 0.00011 0.00011 1.95970 A18 1.76041 0.00000 0.00000 0.00000 0.00000 1.76040 A19 1.83929 0.00000 0.00000 -0.00010 -0.00010 1.83919 A20 1.91703 0.00000 0.00000 0.00002 0.00002 1.91704 A21 1.96721 0.00000 0.00000 0.00002 0.00002 1.96723 A22 1.90441 0.00000 0.00000 -0.00002 -0.00002 1.90439 A23 1.96997 0.00000 0.00000 0.00004 0.00004 1.97001 A24 1.86573 0.00000 0.00000 0.00003 0.00003 1.86576 A25 1.79292 0.00000 0.00000 -0.00004 -0.00004 1.79287 A26 1.98270 0.00000 0.00000 0.00000 0.00000 1.98270 A27 1.91707 0.00000 0.00000 0.00003 0.00003 1.91711 A28 1.97451 0.00000 0.00000 0.00002 0.00002 1.97453 A29 1.92389 0.00000 0.00000 -0.00001 -0.00001 1.92388 A30 1.87253 0.00000 0.00000 0.00001 0.00001 1.87254 A31 1.84666 0.00000 0.00000 -0.00002 -0.00002 1.84664 A32 1.96219 0.00000 0.00000 0.00002 0.00002 1.96220 A33 1.90078 0.00000 0.00000 0.00000 0.00000 1.90078 A34 1.97114 0.00000 0.00000 0.00000 0.00000 1.97113 A35 1.92018 0.00000 0.00000 0.00001 0.00001 1.92019 A36 1.86266 0.00000 0.00000 0.00000 0.00000 1.86266 A37 1.84341 0.00000 0.00000 0.00000 0.00000 1.84341 A38 1.94043 0.00000 0.00000 0.00000 0.00000 1.94043 A39 1.94059 0.00000 0.00000 -0.00001 -0.00001 1.94058 A40 1.92985 0.00000 0.00000 0.00000 0.00000 1.92985 A41 1.95405 0.00000 0.00000 0.00000 0.00000 1.95406 A42 1.85726 0.00000 0.00000 0.00000 0.00000 1.85726 A43 1.83524 0.00000 0.00000 0.00001 0.00001 1.83525 A44 1.92375 0.00000 0.00000 0.00001 0.00001 1.92377 A45 1.96453 0.00000 0.00000 0.00000 0.00000 1.96453 A46 1.92358 0.00000 0.00000 0.00000 0.00000 1.92359 A47 1.95725 0.00000 0.00000 -0.00001 -0.00001 1.95723 A48 1.86060 0.00000 0.00000 -0.00001 -0.00001 1.86058 A49 1.83013 0.00000 0.00000 0.00003 0.00003 1.83016 A50 1.90234 0.00000 0.00000 -0.00001 -0.00001 1.90233 A51 1.97120 0.00000 0.00000 -0.00001 -0.00001 1.97119 A52 1.91647 0.00000 0.00000 -0.00001 -0.00001 1.91646 A53 1.97393 0.00000 0.00000 -0.00001 -0.00001 1.97392 A54 1.86921 0.00000 0.00000 0.00000 0.00000 1.86921 D1 -0.50607 0.00000 0.00000 0.00089 0.00089 -0.50518 D2 1.56513 0.00000 0.00000 0.00099 0.00099 1.56612 D3 -2.65304 0.00000 0.00000 0.00096 0.00096 -2.65209 D4 1.53572 0.00000 0.00000 0.00092 0.00092 1.53664 D5 -2.67626 0.00000 0.00000 0.00102 0.00102 -2.67524 D6 -0.61125 0.00000 0.00000 0.00098 0.00098 -0.61027 D7 -2.65485 0.00000 0.00000 0.00086 0.00086 -2.65398 D8 -0.58365 0.00000 0.00000 0.00096 0.00096 -0.58268 D9 1.48136 0.00000 0.00000 0.00093 0.00093 1.48229 D10 0.71959 0.00000 0.00000 -0.00020 -0.00020 0.71939 D11 2.85864 0.00000 0.00000 -0.00021 -0.00021 2.85843 D12 -1.32737 0.00000 0.00000 -0.00018 -0.00018 -1.32755 D13 -1.33260 0.00000 0.00000 -0.00023 -0.00023 -1.33283 D14 0.80645 0.00000 0.00000 -0.00024 -0.00024 0.80621 D15 2.90363 0.00000 0.00000 -0.00021 -0.00021 2.90342 D16 2.86184 0.00000 0.00000 -0.00018 -0.00018 2.86167 D17 -1.28229 0.00000 0.00000 -0.00019 -0.00019 -1.28248 D18 0.81489 0.00000 0.00000 -0.00015 -0.00015 0.81473 D19 0.09683 0.00000 0.00000 -0.00121 -0.00121 0.09562 D20 2.21297 0.00000 0.00000 -0.00136 -0.00136 2.21160 D21 -2.05745 0.00000 0.00000 -0.00136 -0.00136 -2.05881 D22 -1.97406 0.00000 0.00000 -0.00135 -0.00135 -1.97541 D23 0.14207 0.00000 0.00000 -0.00150 -0.00150 0.14057 D24 2.15484 0.00000 0.00000 -0.00150 -0.00150 2.15335 D25 2.24834 0.00000 0.00000 -0.00132 -0.00132 2.24702 D26 -1.91871 0.00000 0.00000 -0.00146 -0.00146 -1.92018 D27 0.09406 0.00000 0.00000 -0.00146 -0.00146 0.09259 D28 0.35025 0.00000 0.00000 0.00109 0.00109 0.35134 D29 -1.69889 0.00000 0.00000 0.00116 0.00116 -1.69774 D30 2.50599 0.00000 0.00000 0.00109 0.00109 2.50708 D31 -1.79014 0.00000 0.00000 0.00119 0.00119 -1.78895 D32 2.44390 0.00000 0.00000 0.00126 0.00126 2.44516 D33 0.36560 0.00000 0.00000 0.00119 0.00119 0.36679 D34 2.53460 0.00000 0.00000 0.00119 0.00119 2.53579 D35 0.48546 0.00000 0.00000 0.00126 0.00126 0.48671 D36 -1.59284 0.00000 0.00000 0.00119 0.00119 -1.59165 D37 2.81409 0.00000 0.00000 0.00010 0.00010 2.81419 D38 -1.30993 0.00000 0.00000 0.00009 0.00009 -1.30984 D39 0.75059 0.00000 0.00000 0.00010 0.00010 0.75068 D40 -1.42204 0.00000 0.00000 -0.00002 -0.00002 -1.42206 D41 0.73713 0.00000 0.00000 -0.00002 -0.00003 0.73710 D42 2.79764 0.00000 0.00000 -0.00002 -0.00002 2.79762 D43 0.65959 0.00000 0.00000 0.00007 0.00007 0.65965 D44 2.81875 0.00000 0.00000 0.00006 0.00006 2.81881 D45 -1.40392 0.00000 0.00000 0.00006 0.00006 -1.40386 D46 -2.86330 0.00000 0.00000 0.00008 0.00008 -2.86322 D47 -0.81217 0.00000 0.00000 0.00008 0.00008 -0.81209 D48 1.26310 0.00000 0.00000 0.00007 0.00007 1.26317 D49 1.34090 0.00000 0.00000 0.00000 0.00000 1.34090 D50 -2.89116 0.00000 0.00000 0.00000 0.00000 -2.89116 D51 -0.81589 0.00000 0.00000 -0.00001 -0.00001 -0.81590 D52 -0.72799 0.00000 0.00000 0.00007 0.00007 -0.72793 D53 1.32314 0.00000 0.00000 0.00007 0.00007 1.32320 D54 -2.88478 0.00000 0.00000 0.00006 0.00006 -2.88472 D55 -0.66691 0.00000 0.00000 -0.00057 -0.00057 -0.66748 D56 -2.81147 0.00000 0.00000 -0.00055 -0.00055 -2.81202 D57 1.37520 0.00000 0.00000 -0.00056 -0.00056 1.37464 D58 1.39075 0.00000 0.00000 -0.00061 -0.00061 1.39013 D59 -0.75381 0.00000 0.00000 -0.00059 -0.00059 -0.75440 D60 -2.85033 0.00000 0.00000 -0.00060 -0.00060 -2.85093 D61 -2.82090 0.00000 0.00000 -0.00056 -0.00056 -2.82146 D62 1.31773 0.00000 0.00000 -0.00054 -0.00054 1.31719 D63 -0.77879 0.00000 0.00000 -0.00055 -0.00055 -0.77934 D64 -0.34807 0.00000 0.00000 -0.00017 -0.00017 -0.34825 D65 1.74587 0.00000 0.00000 -0.00017 -0.00017 1.74570 D66 -2.47135 0.00000 0.00000 -0.00017 -0.00017 -2.47153 D67 -2.50160 0.00000 0.00000 -0.00018 -0.00018 -2.50177 D68 -0.40765 0.00000 0.00000 -0.00018 -0.00018 -0.40783 D69 1.65831 0.00000 0.00000 -0.00018 -0.00018 1.65813 D70 1.70246 0.00000 0.00000 -0.00018 -0.00018 1.70228 D71 -2.48678 0.00000 0.00000 -0.00018 -0.00018 -2.48695 D72 -0.42082 0.00000 0.00000 -0.00018 -0.00018 -0.42100 D73 -0.10663 0.00000 0.00000 0.00021 0.00021 -0.10641 D74 1.96622 0.00000 0.00000 0.00023 0.00023 1.96645 D75 -2.24231 0.00000 0.00000 0.00022 0.00022 -2.24209 D76 -2.20752 0.00000 0.00000 0.00021 0.00021 -2.20730 D77 -0.13467 0.00000 0.00000 0.00023 0.00023 -0.13444 D78 1.93998 0.00000 0.00000 0.00022 0.00022 1.94021 D79 2.00793 0.00000 0.00000 0.00021 0.00021 2.00814 D80 -2.20241 0.00000 0.00000 0.00023 0.00023 -2.20218 D81 -0.12776 0.00000 0.00000 0.00022 0.00022 -0.12754 D82 0.52460 0.00000 0.00000 -0.00017 -0.00017 0.52443 D83 -1.51686 0.00000 0.00000 -0.00017 -0.00017 -1.51703 D84 2.67964 0.00000 0.00000 -0.00016 -0.00016 2.67948 D85 -1.54836 0.00000 0.00000 -0.00019 -0.00019 -1.54855 D86 2.69336 0.00000 0.00000 -0.00020 -0.00020 2.69316 D87 0.60667 0.00000 0.00000 -0.00019 -0.00019 0.60649 D88 2.66499 0.00000 0.00000 -0.00017 -0.00017 2.66482 D89 0.62353 0.00000 0.00000 -0.00017 -0.00017 0.62335 D90 -1.46316 0.00000 0.00000 -0.00016 -0.00016 -1.46332 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.002808 0.001800 NO RMS Displacement 0.000743 0.001200 YES Predicted change in Energy=-6.403617D-09 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5425 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5358 -DE/DX = 0.0 ! ! R3 R(1,24) 1.0985 -DE/DX = 0.0 ! ! R4 R(1,25) 1.0958 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5629 -DE/DX = 0.0 ! ! R6 R(2,22) 1.0977 -DE/DX = 0.0 ! ! R7 R(2,23) 1.0961 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5632 -DE/DX = 0.0 ! ! R9 R(3,10) 1.5489 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5443 -DE/DX = 0.0 ! ! R11 R(4,5) 1.537 -DE/DX = 0.0 ! ! R12 R(4,8) 1.0989 -DE/DX = 0.0 ! ! R13 R(4,9) 1.0962 -DE/DX = 0.0 ! ! R14 R(5,6) 1.096 -DE/DX = 0.0 ! ! R15 R(5,7) 1.0989 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5493 -DE/DX = 0.0 ! ! R17 R(10,20) 1.0971 -DE/DX = 0.0 ! ! R18 R(10,21) 1.0984 -DE/DX = 0.0 ! ! R19 R(11,12) 1.5589 -DE/DX = 0.0 ! ! R20 R(11,18) 1.0956 -DE/DX = 0.0 ! ! R21 R(11,19) 1.0953 -DE/DX = 0.0 ! ! R22 R(12,13) 1.5423 -DE/DX = 0.0 ! ! R23 R(12,16) 1.0963 -DE/DX = 0.0 ! ! R24 R(12,17) 1.0953 -DE/DX = 0.0 ! ! R25 R(13,14) 1.0989 -DE/DX = 0.0 ! ! R26 R(13,15) 1.0969 -DE/DX = 0.0 ! ! A1 A(2,1,5) 103.4256 -DE/DX = 0.0 ! ! A2 A(2,1,24) 110.3179 -DE/DX = 0.0 ! ! A3 A(2,1,25) 112.9427 -DE/DX = 0.0 ! ! A4 A(5,1,24) 109.4686 -DE/DX = 0.0 ! ! A5 A(5,1,25) 113.507 -DE/DX = 0.0 ! ! A6 A(24,1,25) 107.1644 -DE/DX = 0.0 ! ! A7 A(1,2,3) 106.7495 -DE/DX = 0.0 ! ! A8 A(1,2,22) 109.6099 -DE/DX = 0.0 ! ! A9 A(1,2,23) 112.3257 -DE/DX = 0.0 ! ! A10 A(3,2,22) 109.6369 -DE/DX = 0.0 ! ! A11 A(3,2,23) 111.9086 -DE/DX = 0.0 ! ! A12 A(22,2,23) 106.6092 -DE/DX = 0.0 ! ! A13 A(2,3,4) 104.3731 -DE/DX = 0.0 ! ! A14 A(2,3,10) 113.3776 -DE/DX = 0.0 ! ! A15 A(2,3,13) 114.9628 -DE/DX = 0.0 ! ! A16 A(4,3,10) 111.2677 -DE/DX = 0.0 ! ! A17 A(4,3,13) 112.2763 -DE/DX = 0.0 ! ! A18 A(10,3,13) 100.864 -DE/DX = 0.0 ! ! A19 A(3,4,5) 105.3837 -DE/DX = 0.0 ! ! A20 A(3,4,8) 109.8375 -DE/DX = 0.0 ! ! A21 A(3,4,9) 112.7127 -DE/DX = 0.0 ! ! A22 A(5,4,8) 109.1145 -DE/DX = 0.0 ! ! A23 A(5,4,9) 112.8712 -DE/DX = 0.0 ! ! A24 A(8,4,9) 106.8985 -DE/DX = 0.0 ! ! A25 A(1,5,4) 102.7266 -DE/DX = 0.0 ! ! A26 A(1,5,6) 113.6004 -DE/DX = 0.0 ! ! A27 A(1,5,7) 109.8402 -DE/DX = 0.0 ! ! A28 A(4,5,6) 113.1311 -DE/DX = 0.0 ! ! A29 A(4,5,7) 110.2307 -DE/DX = 0.0 ! ! A30 A(6,5,7) 107.2883 -DE/DX = 0.0 ! ! A31 A(3,10,11) 105.8057 -DE/DX = 0.0 ! ! A32 A(3,10,20) 112.4249 -DE/DX = 0.0 ! ! A33 A(3,10,21) 108.9065 -DE/DX = 0.0 ! ! A34 A(11,10,20) 112.938 -DE/DX = 0.0 ! ! A35 A(11,10,21) 110.0183 -DE/DX = 0.0 ! ! A36 A(20,10,21) 106.7228 -DE/DX = 0.0 ! ! A37 A(10,11,12) 105.6194 -DE/DX = 0.0 ! ! A38 A(10,11,18) 111.1787 -DE/DX = 0.0 ! ! A39 A(10,11,19) 111.1875 -DE/DX = 0.0 ! ! A40 A(12,11,18) 110.5725 -DE/DX = 0.0 ! ! A41 A(12,11,19) 111.959 -DE/DX = 0.0 ! ! A42 A(18,11,19) 106.4129 -DE/DX = 0.0 ! ! A43 A(11,12,13) 105.1513 -DE/DX = 0.0 ! ! A44 A(11,12,16) 110.223 -DE/DX = 0.0 ! ! A45 A(11,12,17) 112.5595 -DE/DX = 0.0 ! ! A46 A(13,12,16) 110.2132 -DE/DX = 0.0 ! ! A47 A(13,12,17) 112.1419 -DE/DX = 0.0 ! ! A48 A(16,12,17) 106.6044 -DE/DX = 0.0 ! ! A49 A(3,13,12) 104.8586 -DE/DX = 0.0 ! ! A50 A(3,13,14) 108.9959 -DE/DX = 0.0 ! ! A51 A(3,13,15) 112.9412 -DE/DX = 0.0 ! ! A52 A(12,13,14) 109.8058 -DE/DX = 0.0 ! ! A53 A(12,13,15) 113.0976 -DE/DX = 0.0 ! ! A54 A(14,13,15) 107.0976 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -28.9956 -DE/DX = 0.0 ! ! D2 D(5,1,2,22) 89.6755 -DE/DX = 0.0 ! ! D3 D(5,1,2,23) -152.0082 -DE/DX = 0.0 ! ! D4 D(24,1,2,3) 87.9904 -DE/DX = 0.0 ! ! D5 D(24,1,2,22) -153.3385 -DE/DX = 0.0 ! ! D6 D(24,1,2,23) -35.0222 -DE/DX = 0.0 ! ! D7 D(25,1,2,3) -152.1115 -DE/DX = 0.0 ! ! D8 D(25,1,2,22) -33.4404 -DE/DX = 0.0 ! ! D9 D(25,1,2,23) 84.8759 -DE/DX = 0.0 ! ! D10 D(2,1,5,4) 41.2294 -DE/DX = 0.0 ! ! D11 D(2,1,5,6) 163.788 -DE/DX = 0.0 ! ! D12 D(2,1,5,7) -76.0525 -DE/DX = 0.0 ! ! D13 D(24,1,5,4) -76.3524 -DE/DX = 0.0 ! ! D14 D(24,1,5,6) 46.2062 -DE/DX = 0.0 ! ! D15 D(24,1,5,7) 166.3656 -DE/DX = 0.0 ! ! D16 D(25,1,5,4) 163.9715 -DE/DX = 0.0 ! ! D17 D(25,1,5,6) -73.4699 -DE/DX = 0.0 ! ! D18 D(25,1,5,7) 46.6895 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 5.5482 -DE/DX = 0.0 ! ! D20 D(1,2,3,10) 126.7937 -DE/DX = 0.0 ! ! D21 D(1,2,3,13) -117.8831 -DE/DX = 0.0 ! ! D22 D(22,2,3,4) -113.1053 -DE/DX = 0.0 ! ! D23 D(22,2,3,10) 8.1402 -DE/DX = 0.0 ! ! D24 D(22,2,3,13) 123.4634 -DE/DX = 0.0 ! ! D25 D(23,2,3,4) 128.8204 -DE/DX = 0.0 ! ! D26 D(23,2,3,10) -109.9342 -DE/DX = 0.0 ! ! D27 D(23,2,3,13) 5.389 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) 20.0677 -DE/DX = 0.0 ! ! D29 D(2,3,4,8) -97.3395 -DE/DX = 0.0 ! ! D30 D(2,3,4,9) 143.5828 -DE/DX = 0.0 ! ! D31 D(10,3,4,5) -102.5675 -DE/DX = 0.0 ! ! D32 D(10,3,4,8) 140.0254 -DE/DX = 0.0 ! ! D33 D(10,3,4,9) 20.9476 -DE/DX = 0.0 ! ! D34 D(13,3,4,5) 145.2219 -DE/DX = 0.0 ! ! D35 D(13,3,4,8) 27.8147 -DE/DX = 0.0 ! ! D36 D(13,3,4,9) -91.2631 -DE/DX = 0.0 ! ! D37 D(2,3,10,11) 161.2357 -DE/DX = 0.0 ! ! D38 D(2,3,10,20) -75.0532 -DE/DX = 0.0 ! ! D39 D(2,3,10,21) 43.0055 -DE/DX = 0.0 ! ! D40 D(4,3,10,11) -81.4769 -DE/DX = 0.0 ! ! D41 D(4,3,10,20) 42.2342 -DE/DX = 0.0 ! ! D42 D(4,3,10,21) 160.2929 -DE/DX = 0.0 ! ! D43 D(13,3,10,11) 37.7915 -DE/DX = 0.0 ! ! D44 D(13,3,10,20) 161.5025 -DE/DX = 0.0 ! ! D45 D(13,3,10,21) -80.4387 -DE/DX = 0.0 ! ! D46 D(2,3,13,12) -164.0551 -DE/DX = 0.0 ! ! D47 D(2,3,13,14) -46.534 -DE/DX = 0.0 ! ! D48 D(2,3,13,15) 72.3702 -DE/DX = 0.0 ! ! D49 D(4,3,13,12) 76.8278 -DE/DX = 0.0 ! ! D50 D(4,3,13,14) -165.651 -DE/DX = 0.0 ! ! D51 D(4,3,13,15) -46.7469 -DE/DX = 0.0 ! ! D52 D(10,3,13,12) -41.7109 -DE/DX = 0.0 ! ! D53 D(10,3,13,14) 75.8102 -DE/DX = 0.0 ! ! D54 D(10,3,13,15) -165.2856 -DE/DX = 0.0 ! ! D55 D(3,4,5,1) -38.2113 -DE/DX = 0.0 ! ! D56 D(3,4,5,6) -161.0855 -DE/DX = 0.0 ! ! D57 D(3,4,5,7) 78.7929 -DE/DX = 0.0 ! ! D58 D(8,4,5,1) 79.6839 -DE/DX = 0.0 ! ! D59 D(8,4,5,6) -43.1903 -DE/DX = 0.0 ! ! D60 D(8,4,5,7) -163.3119 -DE/DX = 0.0 ! ! D61 D(9,4,5,1) -161.6256 -DE/DX = 0.0 ! ! D62 D(9,4,5,6) 75.5002 -DE/DX = 0.0 ! ! D63 D(9,4,5,7) -44.6214 -DE/DX = 0.0 ! ! D64 D(3,10,11,12) -19.9432 -DE/DX = 0.0 ! ! D65 D(3,10,11,18) 100.0312 -DE/DX = 0.0 ! ! D66 D(3,10,11,19) -141.5979 -DE/DX = 0.0 ! ! D67 D(20,10,11,12) -143.3309 -DE/DX = 0.0 ! ! D68 D(20,10,11,18) -23.3565 -DE/DX = 0.0 ! ! D69 D(20,10,11,19) 95.0143 -DE/DX = 0.0 ! ! D70 D(21,10,11,12) 97.5437 -DE/DX = 0.0 ! ! D71 D(21,10,11,18) -142.4819 -DE/DX = 0.0 ! ! D72 D(21,10,11,19) -24.111 -DE/DX = 0.0 ! ! D73 D(10,11,12,13) -6.1093 -DE/DX = 0.0 ! ! D74 D(10,11,12,16) 112.6561 -DE/DX = 0.0 ! ! D75 D(10,11,12,17) -128.475 -DE/DX = 0.0 ! ! D76 D(18,11,12,13) -126.4814 -DE/DX = 0.0 ! ! D77 D(18,11,12,16) -7.716 -DE/DX = 0.0 ! ! D78 D(18,11,12,17) 111.1529 -DE/DX = 0.0 ! ! D79 D(19,11,12,13) 115.0458 -DE/DX = 0.0 ! ! D80 D(19,11,12,16) -126.1888 -DE/DX = 0.0 ! ! D81 D(19,11,12,17) -7.3199 -DE/DX = 0.0 ! ! D82 D(11,12,13,3) 30.0576 -DE/DX = 0.0 ! ! D83 D(11,12,13,14) -86.9097 -DE/DX = 0.0 ! ! D84 D(11,12,13,15) 153.5319 -DE/DX = 0.0 ! ! D85 D(16,12,13,3) -88.7145 -DE/DX = 0.0 ! ! D86 D(16,12,13,14) 154.3183 -DE/DX = 0.0 ! ! D87 D(16,12,13,15) 34.7599 -DE/DX = 0.0 ! ! D88 D(17,12,13,3) 152.6927 -DE/DX = 0.0 ! ! D89 D(17,12,13,14) 35.7255 -DE/DX = 0.0 ! ! 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