Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/672872/Gau-5491.inp" -scrdir="/scratch/webmo-13362/672872/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 5492. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 25-Dec-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 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=4,6=6,7=112,11=2,25=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; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=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; 1/18=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; --------------------------- C10H16 UW-Bootcamp limonene --------------------------- 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 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 H 5 B8 6 A7 1 D6 0 C 5 B9 6 A8 1 D7 0 C 10 B10 5 A9 6 D8 0 H 11 B11 10 A10 5 D9 0 H 11 B12 10 A11 5 D10 0 H 11 B13 10 A12 5 D11 0 C 10 B14 5 A13 6 D12 0 H 15 B15 10 A14 5 D13 0 H 15 B16 10 A15 5 D14 0 H 4 B17 3 A16 2 D15 0 H 4 B18 3 A17 2 D16 0 H 3 B19 2 A18 1 D17 0 C 2 B20 1 A19 6 D18 0 H 21 B21 2 A20 1 D19 0 H 21 B22 2 A21 1 D20 0 H 21 B23 2 A22 1 D21 0 H 1 B24 2 A23 3 D22 0 H 1 B25 2 A24 3 D23 0 Variables: B1 1.50897 B2 1.34291 B3 1.50665 B4 1.53769 B5 1.53584 B6 1.11663 B7 1.11594 B8 1.11692 B9 1.51923 B10 1.51175 B11 1.11349 B12 1.11363 B13 1.11293 B14 1.34284 B15 1.09981 B16 1.1014 B17 1.11517 B18 1.11516 B19 1.10313 B20 1.50882 B21 1.1135 B22 1.11358 B23 1.11363 B24 1.11525 B25 1.11557 A1 121.7756 A2 123.93308 A3 112.4655 A4 112.23308 A5 109.28579 A6 108.6859 A7 106.21298 A8 115.25954 A9 115.9373 A10 110.30274 A11 112.67511 A12 110.68551 A13 123.44421 A14 122.60772 A15 121.16151 A16 107.97121 A17 108.40911 A18 119.4629 A19 116.14102 A20 110.20079 A21 110.04198 A22 112.68812 A23 107.98732 A24 109.53367 D1 -0.28867 D2 -15.60813 D3 -16.2346 D4 170.08743 D5 -72.4318 D6 53.56026 D7 171.531 D8 -157.33894 D9 59.68549 D10 179.52127 D11 -60.37446 D12 24.3369 D13 -0.4051 D14 179.16177 D15 106.4509 D16 -137.03758 D17 179.37849 D18 165.37682 D19 -61.83964 D20 57.76356 D21 177.93817 D22 105.78489 D23 -137.39916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.509 estimate D2E/DX2 ! ! R2 R(1,6) 1.5358 estimate D2E/DX2 ! ! R3 R(1,25) 1.1153 estimate D2E/DX2 ! ! R4 R(1,26) 1.1156 estimate D2E/DX2 ! ! R5 R(2,3) 1.3429 estimate D2E/DX2 ! ! R6 R(2,21) 1.5088 estimate D2E/DX2 ! ! R7 R(3,4) 1.5067 estimate D2E/DX2 ! ! R8 R(3,20) 1.1031 estimate D2E/DX2 ! ! R9 R(4,5) 1.5377 estimate D2E/DX2 ! ! R10 R(4,18) 1.1152 estimate D2E/DX2 ! ! R11 R(4,19) 1.1152 estimate D2E/DX2 ! ! R12 R(5,6) 1.5368 estimate D2E/DX2 ! ! R13 R(5,9) 1.1169 estimate D2E/DX2 ! ! R14 R(5,10) 1.5192 estimate D2E/DX2 ! ! R15 R(6,7) 1.1166 estimate D2E/DX2 ! ! R16 R(6,8) 1.1159 estimate D2E/DX2 ! ! R17 R(10,11) 1.5117 estimate D2E/DX2 ! ! R18 R(10,15) 1.3428 estimate D2E/DX2 ! ! R19 R(11,12) 1.1135 estimate D2E/DX2 ! ! R20 R(11,13) 1.1136 estimate D2E/DX2 ! ! R21 R(11,14) 1.1129 estimate D2E/DX2 ! ! R22 R(15,16) 1.0998 estimate D2E/DX2 ! ! R23 R(15,17) 1.1014 estimate D2E/DX2 ! ! R24 R(21,22) 1.1135 estimate D2E/DX2 ! ! R25 R(21,23) 1.1136 estimate D2E/DX2 ! ! R26 R(21,24) 1.1136 estimate D2E/DX2 ! ! A1 A(2,1,6) 112.2331 estimate D2E/DX2 ! ! A2 A(2,1,25) 107.9873 estimate D2E/DX2 ! ! A3 A(2,1,26) 109.5337 estimate D2E/DX2 ! ! A4 A(6,1,25) 110.4846 estimate D2E/DX2 ! ! A5 A(6,1,26) 108.9619 estimate D2E/DX2 ! ! A6 A(25,1,26) 107.5254 estimate D2E/DX2 ! ! A7 A(1,2,3) 121.7756 estimate D2E/DX2 ! ! A8 A(1,2,21) 116.141 estimate D2E/DX2 ! ! A9 A(3,2,21) 122.063 estimate D2E/DX2 ! ! A10 A(2,3,4) 123.9331 estimate D2E/DX2 ! ! A11 A(2,3,20) 119.4629 estimate D2E/DX2 ! ! A12 A(4,3,20) 116.6032 estimate D2E/DX2 ! ! A13 A(3,4,5) 112.4655 estimate D2E/DX2 ! ! A14 A(3,4,18) 107.9712 estimate D2E/DX2 ! ! A15 A(3,4,19) 108.4091 estimate D2E/DX2 ! ! A16 A(5,4,18) 110.4065 estimate D2E/DX2 ! ! A17 A(5,4,19) 109.6662 estimate D2E/DX2 ! ! A18 A(18,4,19) 107.7843 estimate D2E/DX2 ! ! A19 A(4,5,6) 108.513 estimate D2E/DX2 ! ! A20 A(4,5,9) 109.2035 estimate D2E/DX2 ! ! A21 A(4,5,10) 110.6775 estimate D2E/DX2 ! ! A22 A(6,5,9) 106.213 estimate D2E/DX2 ! ! A23 A(6,5,10) 115.2595 estimate D2E/DX2 ! ! A24 A(9,5,10) 106.7479 estimate D2E/DX2 ! ! A25 A(1,6,5) 110.197 estimate D2E/DX2 ! ! A26 A(1,6,7) 109.2858 estimate D2E/DX2 ! ! A27 A(1,6,8) 108.6859 estimate D2E/DX2 ! ! A28 A(5,6,7) 110.7684 estimate D2E/DX2 ! ! A29 A(5,6,8) 109.9799 estimate D2E/DX2 ! ! A30 A(7,6,8) 107.8654 estimate D2E/DX2 ! ! A31 A(5,10,11) 115.9373 estimate D2E/DX2 ! ! A32 A(5,10,15) 123.4442 estimate D2E/DX2 ! ! A33 A(11,10,15) 120.5971 estimate D2E/DX2 ! ! A34 A(10,11,12) 110.3027 estimate D2E/DX2 ! ! A35 A(10,11,13) 112.6751 estimate D2E/DX2 ! ! A36 A(10,11,14) 110.6855 estimate D2E/DX2 ! ! A37 A(12,11,13) 107.2642 estimate D2E/DX2 ! ! A38 A(12,11,14) 108.4776 estimate D2E/DX2 ! ! A39 A(13,11,14) 107.2652 estimate D2E/DX2 ! ! A40 A(10,15,16) 122.6077 estimate D2E/DX2 ! ! A41 A(10,15,17) 121.1615 estimate D2E/DX2 ! ! A42 A(16,15,17) 116.2294 estimate D2E/DX2 ! ! A43 A(2,21,22) 110.2008 estimate D2E/DX2 ! ! A44 A(2,21,23) 110.042 estimate D2E/DX2 ! ! A45 A(2,21,24) 112.6881 estimate D2E/DX2 ! ! A46 A(22,21,23) 108.493 estimate D2E/DX2 ! ! A47 A(22,21,24) 107.6166 estimate D2E/DX2 ! ! A48 A(23,21,24) 107.6662 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -16.2346 estimate D2E/DX2 ! ! D2 D(6,1,2,21) 165.3768 estimate D2E/DX2 ! ! D3 D(25,1,2,3) 105.7849 estimate D2E/DX2 ! ! D4 D(25,1,2,21) -72.6037 estimate D2E/DX2 ! ! D5 D(26,1,2,3) -137.3992 estimate D2E/DX2 ! ! D6 D(26,1,2,21) 44.2123 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 48.1489 estimate D2E/DX2 ! ! D8 D(2,1,6,7) 170.0874 estimate D2E/DX2 ! ! D9 D(2,1,6,8) -72.4318 estimate D2E/DX2 ! ! D10 D(25,1,6,5) -72.4374 estimate D2E/DX2 ! ! D11 D(25,1,6,7) 49.5011 estimate D2E/DX2 ! ! D12 D(25,1,6,8) 166.9819 estimate D2E/DX2 ! ! D13 D(26,1,6,5) 169.6415 estimate D2E/DX2 ! ! D14 D(26,1,6,7) -68.42 estimate D2E/DX2 ! ! D15 D(26,1,6,8) 49.0608 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -0.2887 estimate D2E/DX2 ! ! D17 D(1,2,3,20) 179.3785 estimate D2E/DX2 ! ! D18 D(21,2,3,4) 178.0043 estimate D2E/DX2 ! ! D19 D(21,2,3,20) -2.3285 estimate D2E/DX2 ! ! D20 D(1,2,21,22) -61.8396 estimate D2E/DX2 ! ! D21 D(1,2,21,23) 57.7636 estimate D2E/DX2 ! ! D22 D(1,2,21,24) 177.9382 estimate D2E/DX2 ! ! D23 D(3,2,21,22) 119.7768 estimate D2E/DX2 ! ! D24 D(3,2,21,23) -120.62 estimate D2E/DX2 ! ! D25 D(3,2,21,24) -0.4454 estimate D2E/DX2 ! ! D26 D(2,3,4,5) -15.6081 estimate D2E/DX2 ! ! D27 D(2,3,4,18) 106.4509 estimate D2E/DX2 ! ! D28 D(2,3,4,19) -137.0376 estimate D2E/DX2 ! ! D29 D(20,3,4,5) 164.716 estimate D2E/DX2 ! ! D30 D(20,3,4,18) -73.225 estimate D2E/DX2 ! ! D31 D(20,3,4,19) 43.2865 estimate D2E/DX2 ! ! D32 D(3,4,5,6) 46.4332 estimate D2E/DX2 ! ! D33 D(3,4,5,9) -68.9344 estimate D2E/DX2 ! ! D34 D(3,4,5,10) 173.8327 estimate D2E/DX2 ! ! D35 D(18,4,5,6) -74.2352 estimate D2E/DX2 ! ! D36 D(18,4,5,9) 170.3972 estimate D2E/DX2 ! ! D37 D(18,4,5,10) 53.1643 estimate D2E/DX2 ! ! D38 D(19,4,5,6) 167.1427 estimate D2E/DX2 ! ! D39 D(19,4,5,9) 51.7751 estimate D2E/DX2 ! ! D40 D(19,4,5,10) -65.4578 estimate D2E/DX2 ! ! D41 D(4,5,6,1) -63.7369 estimate D2E/DX2 ! ! D42 D(4,5,6,7) 175.2066 estimate D2E/DX2 ! ! D43 D(4,5,6,8) 56.0634 estimate D2E/DX2 ! ! D44 D(9,5,6,1) 53.5603 estimate D2E/DX2 ! ! D45 D(9,5,6,7) -67.4963 estimate D2E/DX2 ! ! D46 D(9,5,6,8) 173.3606 estimate D2E/DX2 ! ! D47 D(10,5,6,1) 171.531 estimate D2E/DX2 ! ! D48 D(10,5,6,7) 50.4745 estimate D2E/DX2 ! ! D49 D(10,5,6,8) -68.6686 estimate D2E/DX2 ! ! D50 D(4,5,10,11) 79.0645 estimate D2E/DX2 ! ! D51 D(4,5,10,15) -99.2597 estimate D2E/DX2 ! ! D52 D(6,5,10,11) -157.3389 estimate D2E/DX2 ! ! D53 D(6,5,10,15) 24.3369 estimate D2E/DX2 ! ! D54 D(9,5,10,11) -39.6681 estimate D2E/DX2 ! ! D55 D(9,5,10,15) 142.0077 estimate D2E/DX2 ! ! D56 D(5,10,11,12) 59.6855 estimate D2E/DX2 ! ! D57 D(5,10,11,13) 179.5213 estimate D2E/DX2 ! ! D58 D(5,10,11,14) -60.3745 estimate D2E/DX2 ! ! D59 D(15,10,11,12) -121.9391 estimate D2E/DX2 ! ! D60 D(15,10,11,13) -2.1033 estimate D2E/DX2 ! ! D61 D(15,10,11,14) 118.001 estimate D2E/DX2 ! ! D62 D(5,10,15,16) -0.4051 estimate D2E/DX2 ! ! D63 D(5,10,15,17) 179.1618 estimate D2E/DX2 ! ! D64 D(11,10,15,16) -178.6543 estimate D2E/DX2 ! ! D65 D(11,10,15,17) 0.9126 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 149 maximum allowed number of steps= 156. 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 1.508971 3 6 0 1.141634 0.000000 2.216142 4 6 0 2.514887 -0.006298 1.596354 5 6 0 2.486428 -0.394927 0.108852 6 6 0 1.364967 0.397454 -0.581125 7 1 0 1.366283 0.208866 -1.681715 8 1 0 1.516877 1.491353 -0.421045 9 1 0 2.209223 -1.472908 0.016014 10 6 0 3.864602 -0.242264 -0.511956 11 6 0 4.843855 -1.359140 -0.230826 12 1 0 4.444549 -2.327366 -0.608908 13 1 0 5.832034 -1.196410 -0.717855 14 1 0 5.026507 -1.455852 0.862750 15 6 0 4.233684 0.822789 -1.241797 16 1 0 3.555465 1.663613 -1.448223 17 1 0 5.248221 0.900923 -1.663327 18 1 0 2.954774 1.010434 1.724260 19 1 0 3.152500 -0.726695 2.160330 20 1 0 1.097149 0.010418 3.318329 21 6 0 -1.353948 -0.038089 2.173729 22 1 0 -1.942096 0.867042 1.900398 23 1 0 -1.917284 -0.939169 1.840922 24 1 0 -1.286156 -0.073163 3.284743 25 1 0 -0.288551 -1.020744 -0.344397 26 1 0 -0.773895 0.711653 -0.373003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508971 0.000000 3 C 2.492912 1.342914 0.000000 4 C 2.978765 2.516413 1.506652 0.000000 5 C 2.519948 2.880733 2.530831 1.537695 0.000000 6 C 1.535842 2.527767 2.834175 2.495345 1.536753 7 H 2.176814 3.477188 3.909908 3.480133 2.196684 8 H 2.168485 2.872284 3.052817 2.703494 2.186063 9 H 2.655255 3.046153 2.854779 2.177579 1.116917 10 C 3.905885 4.367835 3.862093 2.514435 1.519234 11 C 5.036216 5.323259 4.641266 3.254668 2.569543 12 H 5.053851 5.445738 4.930191 3.738199 2.843191 13 H 5.996610 6.356317 5.660351 4.216087 3.538205 14 H 5.303736 5.272844 4.363876 2.991257 2.854107 15 C 4.488109 5.115446 4.711167 3.420051 2.521902 16 H 4.184052 4.914666 4.692734 3.625032 2.793727 17 H 5.578722 6.198303 5.720664 4.349677 3.528080 18 H 3.567175 3.130178 2.133167 1.115170 2.191787 19 H 3.890162 3.300092 2.138874 1.115164 2.182265 20 H 3.495018 2.116038 1.103134 2.230573 3.520673 21 C 2.561196 1.508817 2.496233 3.911810 4.374875 22 H 2.852195 2.162571 3.218827 4.551908 4.941055 23 H 2.819044 2.160603 3.221771 4.535879 4.763291 24 H 3.528326 2.193836 2.653569 4.159694 4.941883 25 H 1.115253 2.135452 3.105432 3.557370 2.880553 26 H 1.115569 2.155734 3.298389 3.899988 3.476551 6 7 8 9 10 6 C 0.000000 7 H 1.116632 0.000000 8 H 1.115938 1.804644 0.000000 9 H 2.137193 2.534007 3.075256 0.000000 10 C 2.581123 2.795255 2.919846 2.129205 0.000000 11 C 3.912926 4.081327 4.385233 2.648614 1.511748 12 H 4.112084 4.130267 4.815513 2.473319 2.166423 13 H 4.744868 4.779828 5.092419 3.706720 2.196264 14 H 4.350447 4.758448 4.759374 2.941826 2.170861 15 C 2.974379 2.965201 2.915759 3.309192 1.342843 16 H 2.674565 2.638812 2.289237 3.714043 2.145816 17 H 4.062549 3.943187 3.976782 4.206039 2.132354 18 H 2.866710 3.842718 2.627007 3.104985 2.719871 19 H 3.460427 4.339027 3.776042 2.458596 2.807646 20 H 3.927755 5.011213 4.043792 3.787116 4.732201 21 C 3.895050 4.724943 4.160971 4.405749 5.872636 22 H 4.161146 4.920377 4.212287 5.124424 6.384963 23 H 4.292557 4.950633 4.776756 4.543481 6.281076 24 H 4.711143 5.637436 4.902813 4.986136 6.401080 25 H 2.191220 2.457403 3.094523 2.563829 4.228804 26 H 2.171812 2.558493 2.420305 3.717880 4.737607 11 12 13 14 15 11 C 0.000000 12 H 1.113487 0.000000 13 H 1.113631 1.793334 0.000000 14 H 1.112935 1.806652 1.792901 0.000000 15 C 2.480964 3.220014 2.628003 3.201545 0.000000 16 H 3.504145 4.174066 3.727724 4.151581 1.099808 17 H 2.706188 3.489919 2.373512 3.461879 1.101398 18 H 3.606364 4.336359 4.371808 3.334193 3.235477 19 H 2.996380 3.449669 3.960364 2.393175 3.891571 20 H 5.339475 5.665113 6.337692 4.860007 5.593974 21 C 6.777892 6.826889 7.832068 6.666252 6.605192 22 H 7.452995 7.569022 8.458734 7.418489 6.929330 23 H 7.083891 6.957131 8.164890 7.031359 7.102257 24 H 7.182618 7.285803 8.243246 6.901275 7.194507 25 H 5.144803 4.917261 6.134483 5.467756 4.965334 26 H 5.988949 6.043463 6.884614 6.314256 5.083601 16 17 18 19 20 16 H 0.000000 17 H 1.869061 0.000000 18 H 3.294256 4.092388 0.000000 19 H 4.347138 4.654196 1.801907 0.000000 20 H 5.612164 6.545326 2.644212 2.471591 0.000000 21 C 6.333772 7.693723 4.457186 4.558775 2.705612 22 H 6.486214 8.025083 4.902135 5.344387 3.461407 23 H 6.895211 8.185973 5.248953 5.084276 3.488732 24 H 6.989897 8.254110 4.647018 4.625265 2.385007 25 H 4.816706 6.007347 4.350193 4.266257 4.049570 26 H 4.561325 6.161707 4.288444 4.889089 4.197435 21 22 23 24 25 21 C 0.000000 22 H 1.113504 0.000000 23 H 1.113576 1.807360 0.000000 24 H 1.113633 1.797402 1.798029 0.000000 25 H 2.905450 3.367054 2.726728 3.881209 0.000000 26 H 2.717428 2.560701 2.988982 3.775904 1.799327 26 26 H 0.000000 Stoichiometry C10H16 Framework group C1[X(C10H16)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.519237 1.164015 0.475207 2 6 0 2.153997 -0.118257 -0.004221 3 6 0 1.418285 -1.140021 -0.471280 4 6 0 -0.085638 -1.121935 -0.560095 5 6 0 -0.710209 0.006130 0.277691 6 6 0 0.064631 1.304454 0.002756 7 1 0 -0.411468 2.168144 0.526431 8 1 0 0.063726 1.524658 -1.091239 9 1 0 -0.566618 -0.219028 1.362213 10 6 0 -2.208954 0.083174 0.041258 11 6 0 -3.047618 -0.937589 0.776151 12 1 0 -2.906568 -0.833987 1.875799 13 1 0 -4.136501 -0.826672 0.570710 14 1 0 -2.759020 -1.970649 0.479296 15 6 0 -2.782579 0.968676 -0.789444 16 1 0 -2.202401 1.710961 -1.356882 17 1 0 -3.873119 0.982339 -0.943115 18 1 0 -0.365583 -1.009626 -1.633697 19 1 0 -0.471039 -2.107702 -0.208923 20 1 0 1.922847 -2.056297 -0.821648 21 6 0 3.656557 -0.198400 0.107226 22 1 0 4.131146 0.591769 -0.517504 23 1 0 3.969351 -0.047502 1.165263 24 1 0 4.060341 -1.180709 -0.227745 25 1 0 1.570898 1.178375 1.589170 26 1 0 2.107755 2.034442 0.100374 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0421339 0.7276324 0.6519902 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 386 symmetry adapted cartesian basis functions of A symmetry. There are 366 symmetry adapted basis functions of A symmetry. 366 basis functions, 548 primitive gaussians, 386 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 526.3729234368 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 366 RedAO= T EigKep= 3.13D-06 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. SCF Done: E(RB3LYP) = -390.787103231 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0060 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18000 -10.17913 -10.17321 -10.17306 -10.17209 Alpha occ. eigenvalues -- -10.17024 -10.16925 -10.16805 -10.16083 -10.15620 Alpha occ. eigenvalues -- -0.84796 -0.80310 -0.74981 -0.74119 -0.68249 Alpha occ. eigenvalues -- -0.67424 -0.61681 -0.59997 -0.52606 -0.50870 Alpha occ. eigenvalues -- -0.47501 -0.44789 -0.44531 -0.43481 -0.42434 Alpha occ. eigenvalues -- -0.41531 -0.40960 -0.40471 -0.38658 -0.37213 Alpha occ. eigenvalues -- -0.36481 -0.36100 -0.35203 -0.33011 -0.31544 Alpha occ. eigenvalues -- -0.30630 -0.24865 -0.23607 Alpha virt. eigenvalues -- -0.00295 0.00064 0.00890 0.01151 0.01954 Alpha virt. eigenvalues -- 0.02816 0.03092 0.04309 0.04476 0.05027 Alpha virt. eigenvalues -- 0.05138 0.05681 0.06537 0.07063 0.07523 Alpha virt. eigenvalues -- 0.08350 0.08505 0.09401 0.09560 0.09721 Alpha virt. eigenvalues -- 0.10337 0.11026 0.12063 0.13087 0.13502 Alpha virt. eigenvalues -- 0.13916 0.14275 0.14907 0.15622 0.15905 Alpha virt. eigenvalues -- 0.16704 0.17435 0.17842 0.18027 0.18468 Alpha virt. eigenvalues -- 0.18802 0.19423 0.19434 0.20244 0.20657 Alpha virt. eigenvalues -- 0.20981 0.21286 0.21698 0.22218 0.22700 Alpha virt. eigenvalues -- 0.22923 0.23767 0.23929 0.24708 0.24851 Alpha virt. eigenvalues -- 0.25079 0.25572 0.26292 0.26369 0.27210 Alpha virt. eigenvalues -- 0.28146 0.28252 0.29335 0.29804 0.31031 Alpha virt. eigenvalues -- 0.31565 0.32416 0.34193 0.35656 0.37170 Alpha virt. eigenvalues -- 0.37591 0.38829 0.42102 0.43340 0.43626 Alpha virt. eigenvalues -- 0.44246 0.45170 0.45582 0.47004 0.47861 Alpha virt. eigenvalues -- 0.49174 0.50657 0.51827 0.52218 0.52967 Alpha virt. eigenvalues -- 0.54261 0.54977 0.55474 0.56579 0.56639 Alpha virt. eigenvalues -- 0.57254 0.57968 0.59055 0.60153 0.60388 Alpha virt. eigenvalues -- 0.60862 0.61007 0.62904 0.63720 0.64607 Alpha virt. eigenvalues -- 0.64958 0.65959 0.66859 0.67352 0.68073 Alpha virt. eigenvalues -- 0.68340 0.68543 0.69316 0.69780 0.70628 Alpha virt. eigenvalues -- 0.71464 0.71872 0.72387 0.73481 0.74370 Alpha virt. eigenvalues -- 0.74661 0.75019 0.76228 0.78054 0.78548 Alpha virt. eigenvalues -- 0.80768 0.81493 0.82634 0.84518 0.85290 Alpha virt. eigenvalues -- 0.86372 0.87151 0.87751 0.90397 0.91422 Alpha virt. eigenvalues -- 0.92998 0.95767 0.96436 0.98408 1.01039 Alpha virt. eigenvalues -- 1.02734 1.03193 1.04763 1.06137 1.07521 Alpha virt. eigenvalues -- 1.08669 1.11997 1.12667 1.12970 1.14760 Alpha virt. eigenvalues -- 1.16621 1.16912 1.19342 1.20980 1.21556 Alpha virt. eigenvalues -- 1.22872 1.24108 1.26968 1.28008 1.29531 Alpha virt. eigenvalues -- 1.30407 1.30741 1.31801 1.33374 1.35379 Alpha virt. eigenvalues -- 1.35487 1.36864 1.39045 1.40785 1.40928 Alpha virt. eigenvalues -- 1.42200 1.44959 1.45512 1.46238 1.46702 Alpha virt. eigenvalues -- 1.48632 1.49238 1.50498 1.57308 1.59790 Alpha virt. eigenvalues -- 1.61617 1.62651 1.63320 1.68422 1.72117 Alpha virt. eigenvalues -- 1.73291 1.74576 1.75603 1.76617 1.78145 Alpha virt. eigenvalues -- 1.82337 1.83952 1.87794 1.89278 1.91349 Alpha virt. eigenvalues -- 1.92962 1.94163 1.96548 1.96741 1.97880 Alpha virt. eigenvalues -- 2.01921 2.03275 2.03913 2.11823 2.14676 Alpha virt. eigenvalues -- 2.16159 2.19143 2.19560 2.20932 2.22904 Alpha virt. eigenvalues -- 2.24023 2.24749 2.26959 2.28493 2.29969 Alpha virt. eigenvalues -- 2.32302 2.32595 2.33439 2.34441 2.34768 Alpha virt. eigenvalues -- 2.35623 2.36793 2.37852 2.39170 2.43493 Alpha virt. eigenvalues -- 2.44186 2.46206 2.47281 2.50715 2.52989 Alpha virt. eigenvalues -- 2.55836 2.60612 2.64953 2.65303 2.72793 Alpha virt. eigenvalues -- 2.74122 2.74671 2.76747 2.78698 2.81862 Alpha virt. eigenvalues -- 2.83372 2.85164 2.85266 2.86766 2.88547 Alpha virt. eigenvalues -- 2.90195 2.91688 2.92675 2.94672 2.97058 Alpha virt. eigenvalues -- 2.99847 3.01203 3.04331 3.07750 3.11571 Alpha virt. eigenvalues -- 3.13960 3.16039 3.19986 3.20137 3.20328 Alpha virt. eigenvalues -- 3.22780 3.24309 3.25862 3.26897 3.29446 Alpha virt. eigenvalues -- 3.30733 3.34351 3.34889 3.37773 3.38361 Alpha virt. eigenvalues -- 3.41776 3.43373 3.45194 3.45801 3.49191 Alpha virt. eigenvalues -- 3.49787 3.49952 3.51381 3.53245 3.53790 Alpha virt. eigenvalues -- 3.56911 3.57630 3.58658 3.59461 3.60612 Alpha virt. eigenvalues -- 3.63233 3.64829 3.65363 3.65972 3.68329 Alpha virt. eigenvalues -- 3.68441 3.72354 3.73122 3.74243 3.74970 Alpha virt. eigenvalues -- 3.77471 3.78630 3.80944 3.81970 3.84235 Alpha virt. eigenvalues -- 3.85812 3.88567 3.89610 3.93301 3.95346 Alpha virt. eigenvalues -- 3.96971 4.04887 4.05014 4.07395 4.11920 Alpha virt. eigenvalues -- 4.13420 4.16120 4.18407 4.19190 4.20411 Alpha virt. eigenvalues -- 4.21500 4.23702 4.26060 4.27774 4.31197 Alpha virt. eigenvalues -- 4.40047 4.41277 4.53236 4.54283 4.63483 Alpha virt. eigenvalues -- 4.66468 4.91174 4.93175 23.72229 23.78111 Alpha virt. eigenvalues -- 23.89676 23.92823 23.94995 24.01878 24.07576 Alpha virt. eigenvalues -- 24.12395 24.18477 24.27835 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.501756 -0.056441 -0.091224 -0.023442 0.004462 -0.426902 2 C -0.056441 5.394945 0.205923 0.219846 -0.127960 0.208235 3 C -0.091224 0.205923 6.094022 -0.534656 0.103227 -0.055793 4 C -0.023442 0.219846 -0.534656 6.283859 0.101248 -0.064991 5 C 0.004462 -0.127960 0.103227 0.101248 6.212747 -0.413940 6 C -0.426902 0.208235 -0.055793 -0.064991 -0.413940 6.110909 7 H -0.016382 -0.002780 -0.007425 0.010551 -0.111719 0.463335 8 H -0.124720 0.028928 0.025375 -0.012468 -0.051681 0.469538 9 H -0.047325 0.022735 0.013917 -0.050576 0.457862 -0.076699 10 C -0.038600 -0.006913 0.037000 -0.015185 -0.554158 0.361315 11 C -0.012353 -0.006350 0.038424 -0.063037 -0.057548 -0.056478 12 H -0.000928 -0.000145 -0.006047 0.011583 -0.070836 -0.000195 13 H 0.000889 0.000656 0.000517 0.007227 0.061325 -0.002702 14 H 0.002506 -0.002793 0.008947 -0.040115 0.014161 0.002299 15 C -0.045907 0.009693 -0.023576 -0.020112 -0.301428 0.079028 16 H 0.000240 -0.003694 0.002885 -0.008922 -0.006723 -0.003503 17 H 0.001660 0.000554 0.000682 0.001755 0.056082 0.002163 18 H 0.005320 -0.017474 -0.080766 0.481584 -0.006361 -0.044221 19 H 0.003471 0.010825 -0.033758 0.380265 -0.016633 0.021946 20 H -0.002735 -0.072579 0.395937 -0.010681 0.008973 0.000237 21 C -0.011345 -0.159775 0.127700 -0.092656 0.043336 -0.078812 22 H -0.026511 -0.052065 0.037256 -0.006912 -0.001458 -0.002348 23 H -0.006973 -0.015687 -0.022787 0.003307 0.003036 -0.003426 24 H 0.008282 -0.067863 -0.015854 0.015586 -0.001142 0.001488 25 H 0.485045 -0.085166 -0.023535 0.011066 0.003494 -0.074775 26 H 0.386887 -0.058670 0.059348 -0.011182 0.028136 -0.059680 7 8 9 10 11 12 1 C -0.016382 -0.124720 -0.047325 -0.038600 -0.012353 -0.000928 2 C -0.002780 0.028928 0.022735 -0.006913 -0.006350 -0.000145 3 C -0.007425 0.025375 0.013917 0.037000 0.038424 -0.006047 4 C 0.010551 -0.012468 -0.050576 -0.015185 -0.063037 0.011583 5 C -0.111719 -0.051681 0.457862 -0.554158 -0.057548 -0.070836 6 C 0.463335 0.469538 -0.076699 0.361315 -0.056478 -0.000195 7 H 0.584879 -0.040502 -0.006047 0.014119 -0.011751 0.000003 8 H -0.040502 0.601380 0.009440 -0.023872 0.007352 0.000016 9 H -0.006047 0.009440 0.656867 -0.092434 0.017781 0.004643 10 C 0.014119 -0.023872 -0.092434 5.482081 0.259082 -0.030725 11 C -0.011751 0.007352 0.017781 0.259082 5.412618 0.432362 12 H 0.000003 0.000016 0.004643 -0.030725 0.432362 0.573947 13 H -0.000030 0.000021 0.000128 -0.071879 0.418130 -0.026670 14 H 0.000028 -0.000024 -0.001737 -0.019476 0.367237 -0.039721 15 C 0.022247 0.000106 0.030309 0.584283 -0.183492 0.021886 16 H -0.000511 -0.000501 -0.000159 -0.026268 0.010904 -0.000498 17 H -0.000083 0.000037 -0.000332 -0.027346 -0.034665 0.000615 18 H -0.000222 0.001670 0.008205 -0.026374 0.010745 -0.000019 19 H -0.000403 0.000165 -0.010283 -0.024364 -0.009854 0.000112 20 H 0.000108 -0.000267 -0.000116 0.002017 -0.000307 -0.000001 21 C -0.002584 0.001937 -0.000408 -0.035118 0.000425 -0.000146 22 H -0.000044 -0.000062 0.000026 -0.000060 -0.000006 -0.000000 23 H 0.000038 0.000034 -0.000121 -0.000859 -0.000077 0.000000 24 H 0.000015 -0.000015 0.000010 0.000949 0.000029 0.000000 25 H -0.008520 0.008828 0.001878 -0.019622 0.001149 0.000003 26 H -0.004630 -0.008610 0.000333 -0.001009 0.000236 0.000002 13 14 15 16 17 18 1 C 0.000889 0.002506 -0.045907 0.000240 0.001660 0.005320 2 C 0.000656 -0.002793 0.009693 -0.003694 0.000554 -0.017474 3 C 0.000517 0.008947 -0.023576 0.002885 0.000682 -0.080766 4 C 0.007227 -0.040115 -0.020112 -0.008922 0.001755 0.481584 5 C 0.061325 0.014161 -0.301428 -0.006723 0.056082 -0.006361 6 C -0.002702 0.002299 0.079028 -0.003503 0.002163 -0.044221 7 H -0.000030 0.000028 0.022247 -0.000511 -0.000083 -0.000222 8 H 0.000021 -0.000024 0.000106 -0.000501 0.000037 0.001670 9 H 0.000128 -0.001737 0.030309 -0.000159 -0.000332 0.008205 10 C -0.071879 -0.019476 0.584283 -0.026268 -0.027346 -0.026374 11 C 0.418130 0.367237 -0.183492 0.010904 -0.034665 0.010745 12 H -0.026670 -0.039721 0.021886 -0.000498 0.000615 -0.000019 13 H 0.567507 -0.027146 -0.048457 0.000327 0.004191 -0.000118 14 H -0.027146 0.585720 0.021730 -0.000457 0.000456 0.000528 15 C -0.048457 0.021730 5.623849 0.404545 0.360195 -0.004086 16 H 0.000327 -0.000457 0.404545 0.581978 -0.041528 0.000320 17 H 0.004191 0.000456 0.360195 -0.041528 0.587684 -0.000208 18 H -0.000118 0.000528 -0.004086 0.000320 -0.000208 0.578897 19 H -0.000108 0.003081 0.000969 0.000027 0.000004 -0.042568 20 H -0.000002 0.000029 0.000775 0.000005 -0.000001 0.001105 21 C 0.000019 0.000262 -0.002285 -0.000608 0.000052 0.002221 22 H -0.000000 0.000000 -0.000015 -0.000000 0.000000 0.000186 23 H 0.000000 0.000000 0.000072 0.000000 -0.000000 -0.000079 24 H -0.000000 -0.000000 -0.000025 0.000000 0.000000 -0.000021 25 H 0.000001 0.000001 -0.000030 0.000018 0.000000 -0.000525 26 H -0.000001 -0.000000 -0.001385 0.000056 -0.000003 0.000504 19 20 21 22 23 24 1 C 0.003471 -0.002735 -0.011345 -0.026511 -0.006973 0.008282 2 C 0.010825 -0.072579 -0.159775 -0.052065 -0.015687 -0.067863 3 C -0.033758 0.395937 0.127700 0.037256 -0.022787 -0.015854 4 C 0.380265 -0.010681 -0.092656 -0.006912 0.003307 0.015586 5 C -0.016633 0.008973 0.043336 -0.001458 0.003036 -0.001142 6 C 0.021946 0.000237 -0.078812 -0.002348 -0.003426 0.001488 7 H -0.000403 0.000108 -0.002584 -0.000044 0.000038 0.000015 8 H 0.000165 -0.000267 0.001937 -0.000062 0.000034 -0.000015 9 H -0.010283 -0.000116 -0.000408 0.000026 -0.000121 0.000010 10 C -0.024364 0.002017 -0.035118 -0.000060 -0.000859 0.000949 11 C -0.009854 -0.000307 0.000425 -0.000006 -0.000077 0.000029 12 H 0.000112 -0.000001 -0.000146 -0.000000 0.000000 0.000000 13 H -0.000108 -0.000002 0.000019 -0.000000 0.000000 -0.000000 14 H 0.003081 0.000029 0.000262 0.000000 0.000000 -0.000000 15 C 0.000969 0.000775 -0.002285 -0.000015 0.000072 -0.000025 16 H 0.000027 0.000005 -0.000608 -0.000000 0.000000 0.000000 17 H 0.000004 -0.000001 0.000052 0.000000 -0.000000 0.000000 18 H -0.042568 0.001105 0.002221 0.000186 -0.000079 -0.000021 19 H 0.618427 -0.006295 0.001266 -0.000032 0.000102 -0.000069 20 H -0.006295 0.608836 -0.003937 0.000225 0.000232 0.005881 21 C 0.001266 -0.003937 5.549696 0.404118 0.394630 0.424146 22 H -0.000032 0.000225 0.404118 0.583754 -0.038828 -0.027560 23 H 0.000102 0.000232 0.394630 -0.038828 0.588702 -0.027906 24 H -0.000069 0.005881 0.424146 -0.027560 -0.027906 0.570168 25 H 0.000460 -0.000461 0.013497 -0.000984 0.004720 -0.000313 26 H -0.000027 -0.000320 -0.015975 0.004460 -0.001337 0.000163 25 26 1 C 0.485045 0.386887 2 C -0.085166 -0.058670 3 C -0.023535 0.059348 4 C 0.011066 -0.011182 5 C 0.003494 0.028136 6 C -0.074775 -0.059680 7 H -0.008520 -0.004630 8 H 0.008828 -0.008610 9 H 0.001878 0.000333 10 C -0.019622 -0.001009 11 C 0.001149 0.000236 12 H 0.000003 0.000002 13 H 0.000001 -0.000001 14 H 0.000001 -0.000000 15 C -0.000030 -0.001385 16 H 0.000018 0.000056 17 H 0.000000 -0.000003 18 H -0.000525 0.000504 19 H 0.000460 -0.000027 20 H -0.000461 -0.000320 21 C 0.013497 -0.015975 22 H -0.000984 0.004460 23 H 0.004720 -0.001337 24 H -0.000313 0.000163 25 H 0.604074 -0.044239 26 H -0.044239 0.611575 Mulliken charges: 1 1 C -0.468732 2 C 0.634016 3 C -0.255741 4 C -0.572942 5 C 0.623500 6 C -0.356026 7 H 0.118311 8 H 0.107894 9 H 0.062102 10 C 0.273415 11 C -0.540556 12 H 0.130757 13 H 0.116173 14 H 0.124484 15 C -0.528890 16 H 0.092064 17 H 0.088034 18 H 0.131756 19 H 0.103274 20 H 0.073342 21 C -0.559655 22 H 0.126860 23 H 0.123208 24 H 0.114050 25 H 0.123936 26 H 0.115368 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.229428 2 C 0.634016 3 C -0.182399 4 C -0.337912 5 C 0.685602 6 C -0.129821 10 C 0.273415 11 C -0.169142 15 C -0.348792 21 C -0.195538 Electronic spatial extent (au): = 1896.4249 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2883 Y= -0.1495 Z= 0.3702 Tot= 0.4924 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6395 YY= -64.1507 ZZ= -65.1954 XY= 1.6206 XZ= -0.4201 YZ= -0.3575 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0224 YY= 0.5112 ZZ= -0.5336 XY= 1.6206 XZ= -0.4201 YZ= -0.3575 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.3450 YYY= -3.5612 ZZZ= 4.6089 XYY= 3.8195 XXY= -2.5151 XXZ= 0.5320 XZZ= 1.0703 YZZ= 2.0876 YYZ= -3.6110 XYZ= 2.8781 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1993.3028 YYYY= -463.9477 ZZZZ= -223.6443 XXXY= 4.3344 XXXZ= 1.1163 YYYX= 3.8878 YYYZ= 1.0886 ZZZX= -1.7342 ZZZY= -0.8636 XXYY= -419.2413 XXZZ= -383.2158 YYZZ= -116.1377 XXYZ= -5.9393 YYXZ= -2.4814 ZZXY= -0.4436 N-N= 5.263729234368D+02 E-N=-1.957340553879D+03 KE= 3.884463418516D+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 -0.003611906 0.001955822 -0.003789428 2 6 0.003403049 -0.001423142 0.012249466 3 6 -0.008780155 -0.000091470 0.001437475 4 6 0.003987755 -0.003281150 0.011974041 5 6 -0.000191777 -0.002585822 -0.007739295 6 6 -0.001355159 0.004247209 -0.010659835 7 1 0.001745021 0.003891716 0.013678664 8 1 -0.001233035 -0.012466347 -0.003090881 9 1 0.003142934 0.009897908 0.004689072 10 6 0.007576417 0.008890087 -0.007827423 11 6 0.007214738 -0.006127968 -0.000251341 12 1 0.004093739 0.008588878 0.006544123 13 1 -0.012828538 0.000037659 0.005544049 14 1 -0.002621622 -0.001915455 -0.011249371 15 6 -0.000483718 0.000109088 -0.000237704 16 1 0.006355631 -0.009039131 0.001421082 17 1 -0.010165685 -0.000817495 0.004843861 18 1 0.000270798 -0.011647773 -0.002830513 19 1 -0.004714307 0.010593650 -0.005307447 20 1 -0.000295038 -0.000096027 -0.010329190 21 6 -0.005523364 0.000614401 0.005715201 22 1 0.003282351 -0.010836877 0.002023799 23 1 0.003002872 0.010618921 0.002814921 24 1 0.000646486 0.000250547 -0.013605355 25 1 0.000847723 0.010754390 0.000292008 26 1 0.006234792 -0.010121619 0.003690020 ------------------------------------------------------------------- Cartesian Forces: Max 0.013678664 RMS 0.006550165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014137356 RMS 0.004409925 Search for a local minimum. Step number 1 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00504 0.00512 0.00600 0.00611 0.00649 Eigenvalues --- 0.01107 0.01184 0.01228 0.01647 0.02845 Eigenvalues --- 0.02845 0.02941 0.03091 0.03987 0.04216 Eigenvalues --- 0.04943 0.05259 0.05369 0.05736 0.06112 Eigenvalues --- 0.06997 0.07035 0.07206 0.07307 0.07854 Eigenvalues --- 0.08065 0.09335 0.09410 0.09822 0.11791 Eigenvalues --- 0.14619 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.18082 0.19397 0.23167 0.24988 0.24988 Eigenvalues --- 0.24993 0.27637 0.28020 0.28136 0.30440 Eigenvalues --- 0.30847 0.31175 0.31251 0.31470 0.31879 Eigenvalues --- 0.31908 0.31979 0.32017 0.32050 0.32059 Eigenvalues --- 0.32059 0.32218 0.32219 0.32224 0.32232 Eigenvalues --- 0.32234 0.32291 0.33338 0.33528 0.33703 Eigenvalues --- 0.54295 0.56573 RFO step: Lambda=-9.31346909D-03 EMin= 5.04409447D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02694980 RMS(Int)= 0.00033034 Iteration 2 RMS(Cart)= 0.00044431 RMS(Int)= 0.00006079 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00006079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85154 0.00142 0.00000 0.00322 0.00323 2.85478 R2 2.90232 -0.00116 0.00000 -0.00414 -0.00414 2.89818 R3 2.10752 -0.01015 0.00000 -0.03078 -0.03078 2.07674 R4 2.10812 -0.01202 0.00000 -0.03647 -0.03647 2.07165 R5 2.53774 -0.00981 0.00000 -0.01791 -0.01791 2.51983 R6 2.85125 -0.00262 0.00000 -0.00810 -0.00810 2.84315 R7 2.84716 0.00168 0.00000 0.00469 0.00469 2.85185 R8 2.08462 -0.01031 0.00000 -0.03008 -0.03008 2.05454 R9 2.90582 0.00152 0.00000 0.00563 0.00561 2.91143 R10 2.10737 -0.01084 0.00000 -0.03285 -0.03285 2.07452 R11 2.10735 -0.01222 0.00000 -0.03705 -0.03705 2.07030 R12 2.90404 -0.00268 0.00000 -0.00607 -0.00606 2.89798 R13 2.11067 -0.01072 0.00000 -0.03268 -0.03268 2.07799 R14 2.87094 -0.00031 0.00000 -0.00099 -0.00099 2.86994 R15 2.11013 -0.01414 0.00000 -0.04305 -0.04305 2.06708 R16 2.10882 -0.01283 0.00000 -0.03899 -0.03899 2.06983 R17 2.85679 -0.00300 0.00000 -0.00936 -0.00936 2.84743 R18 2.53760 -0.01219 0.00000 -0.02119 -0.02119 2.51641 R19 2.10419 -0.01116 0.00000 -0.03364 -0.03364 2.07054 R20 2.10446 -0.01380 0.00000 -0.04164 -0.04164 2.06282 R21 2.10314 -0.01132 0.00000 -0.03407 -0.03407 2.06908 R22 2.07834 -0.01110 0.00000 -0.03204 -0.03204 2.04630 R23 2.08134 -0.01128 0.00000 -0.03272 -0.03272 2.04862 R24 2.10422 -0.01104 0.00000 -0.03329 -0.03329 2.07093 R25 2.10435 -0.01095 0.00000 -0.03304 -0.03304 2.07132 R26 2.10446 -0.01354 0.00000 -0.04085 -0.04085 2.06361 A1 1.95884 0.00203 0.00000 0.01428 0.01416 1.97299 A2 1.88473 0.00068 0.00000 0.01218 0.01218 1.89691 A3 1.91172 -0.00104 0.00000 -0.00269 -0.00285 1.90887 A4 1.92832 -0.00126 0.00000 -0.00805 -0.00818 1.92014 A5 1.90174 0.00110 0.00000 0.01204 0.01199 1.91373 A6 1.87667 -0.00169 0.00000 -0.02986 -0.02982 1.84685 A7 2.12539 -0.00179 0.00000 -0.00927 -0.00930 2.11608 A8 2.02704 0.00028 0.00000 0.00233 0.00231 2.02935 A9 2.13040 0.00153 0.00000 0.00725 0.00724 2.13764 A10 2.16304 0.00250 0.00000 0.00918 0.00916 2.17220 A11 2.08502 -0.00199 0.00000 -0.00896 -0.00895 2.07607 A12 2.03511 -0.00051 0.00000 -0.00021 -0.00020 2.03491 A13 1.96289 -0.00065 0.00000 0.00436 0.00429 1.96718 A14 1.88445 0.00289 0.00000 0.02836 0.02846 1.91291 A15 1.89210 0.00088 0.00000 0.01213 0.01201 1.90410 A16 1.92696 -0.00232 0.00000 -0.02522 -0.02532 1.90163 A17 1.91404 0.00115 0.00000 0.01003 0.00986 1.92390 A18 1.88119 -0.00195 0.00000 -0.03052 -0.03072 1.85047 A19 1.89391 -0.00057 0.00000 0.00590 0.00570 1.89961 A20 1.90596 -0.00262 0.00000 -0.04014 -0.04005 1.86591 A21 1.93169 0.00217 0.00000 0.01585 0.01579 1.94748 A22 1.85377 0.00114 0.00000 0.00954 0.00951 1.86328 A23 2.01166 -0.00037 0.00000 0.00406 0.00388 2.01554 A24 1.86310 0.00002 0.00000 0.00092 0.00097 1.86407 A25 1.92330 -0.00045 0.00000 0.00842 0.00831 1.93161 A26 1.90740 0.00130 0.00000 0.01629 0.01626 1.92366 A27 1.89693 0.00051 0.00000 -0.00033 -0.00026 1.89667 A28 1.93327 -0.00010 0.00000 -0.00235 -0.00253 1.93075 A29 1.91951 -0.00035 0.00000 -0.00780 -0.00781 1.91170 A30 1.88261 -0.00090 0.00000 -0.01453 -0.01458 1.86803 A31 2.02349 -0.00183 0.00000 -0.00697 -0.00700 2.01649 A32 2.15451 -0.00002 0.00000 0.00001 -0.00001 2.15449 A33 2.10482 0.00186 0.00000 0.00728 0.00726 2.11208 A34 1.92515 0.00208 0.00000 0.01131 0.01133 1.93648 A35 1.96655 -0.00337 0.00000 -0.01709 -0.01704 1.94952 A36 1.93183 0.00237 0.00000 0.01217 0.01220 1.94402 A37 1.87211 0.00132 0.00000 0.01129 0.01135 1.88346 A38 1.89329 -0.00340 0.00000 -0.02562 -0.02561 1.86768 A39 1.87213 0.00087 0.00000 0.00705 0.00710 1.87923 A40 2.13991 -0.00016 0.00000 -0.00092 -0.00093 2.13898 A41 2.11467 -0.00021 0.00000 -0.00124 -0.00125 2.11341 A42 2.02859 0.00037 0.00000 0.00222 0.00220 2.03079 A43 1.92337 0.00286 0.00000 0.01603 0.01604 1.93940 A44 1.92059 0.00275 0.00000 0.01468 0.01469 1.93529 A45 1.96678 -0.00272 0.00000 -0.01359 -0.01354 1.95323 A46 1.89356 -0.00383 0.00000 -0.02749 -0.02752 1.86604 A47 1.87826 0.00046 0.00000 0.00565 0.00569 1.88395 A48 1.87913 0.00027 0.00000 0.00332 0.00336 1.88249 D1 -0.28335 0.00063 0.00000 0.01104 0.01099 -0.27236 D2 2.88637 0.00025 0.00000 -0.00132 -0.00131 2.88506 D3 1.84629 0.00081 0.00000 0.01841 0.01846 1.86475 D4 -1.26717 0.00044 0.00000 0.00604 0.00616 -1.26101 D5 -2.39807 -0.00139 0.00000 -0.01181 -0.01183 -2.40990 D6 0.77165 -0.00176 0.00000 -0.02417 -0.02413 0.74752 D7 0.84036 -0.00045 0.00000 -0.02020 -0.02032 0.82003 D8 2.96859 -0.00001 0.00000 -0.00711 -0.00714 2.96145 D9 -1.26417 -0.00006 0.00000 -0.01555 -0.01564 -1.27981 D10 -1.26427 -0.00181 0.00000 -0.03976 -0.03979 -1.30406 D11 0.86396 -0.00138 0.00000 -0.02667 -0.02660 0.83736 D12 2.91438 -0.00143 0.00000 -0.03512 -0.03510 2.87928 D13 2.96080 0.00033 0.00000 -0.00596 -0.00594 2.95486 D14 -1.19415 0.00076 0.00000 0.00713 0.00724 -1.18691 D15 0.85627 0.00071 0.00000 -0.00131 -0.00126 0.85501 D16 -0.00504 -0.00046 0.00000 -0.00614 -0.00607 -0.01110 D17 3.13075 -0.00064 0.00000 -0.00593 -0.00587 3.12487 D18 3.10676 -0.00009 0.00000 0.00686 0.00691 3.11367 D19 -0.04064 -0.00027 0.00000 0.00707 0.00710 -0.03354 D20 -1.07931 0.00080 0.00000 0.01306 0.01306 -1.06624 D21 1.00816 -0.00041 0.00000 -0.00162 -0.00156 1.00661 D22 3.10561 0.00004 0.00000 0.00377 0.00380 3.10941 D23 2.09050 0.00048 0.00000 0.00095 0.00089 2.09139 D24 -2.10522 -0.00073 0.00000 -0.01373 -0.01373 -2.11895 D25 -0.00777 -0.00028 0.00000 -0.00834 -0.00837 -0.01614 D26 -0.27241 0.00049 0.00000 0.01205 0.01208 -0.26033 D27 1.85792 -0.00085 0.00000 0.00271 0.00274 1.86066 D28 -2.39176 -0.00114 0.00000 -0.01172 -0.01173 -2.40349 D29 2.87484 0.00068 0.00000 0.01187 0.01192 2.88675 D30 -1.27802 -0.00067 0.00000 0.00254 0.00258 -1.27544 D31 0.75549 -0.00096 0.00000 -0.01190 -0.01189 0.74360 D32 0.81041 -0.00082 0.00000 -0.02385 -0.02394 0.78647 D33 -1.20313 -0.00046 0.00000 -0.01688 -0.01699 -1.22013 D34 3.03395 -0.00017 0.00000 -0.00306 -0.00307 3.03088 D35 -1.29565 -0.00243 0.00000 -0.04532 -0.04525 -1.34090 D36 2.97399 -0.00207 0.00000 -0.03836 -0.03830 2.93569 D37 0.92789 -0.00178 0.00000 -0.02454 -0.02438 0.90351 D38 2.91719 0.00066 0.00000 0.00137 0.00132 2.91851 D39 0.90365 0.00102 0.00000 0.00834 0.00827 0.91192 D40 -1.14245 0.00131 0.00000 0.02215 0.02220 -1.12026 D41 -1.11242 0.00188 0.00000 0.03299 0.03300 -1.07942 D42 3.05793 0.00060 0.00000 0.00850 0.00855 3.06648 D43 0.97849 0.00200 0.00000 0.03296 0.03294 1.01143 D44 0.93480 -0.00087 0.00000 -0.00587 -0.00592 0.92888 D45 -1.17803 -0.00214 0.00000 -0.03037 -0.03037 -1.20840 D46 3.02571 -0.00074 0.00000 -0.00591 -0.00598 3.01973 D47 2.99378 -0.00027 0.00000 0.00421 0.00422 2.99800 D48 0.88095 -0.00155 0.00000 -0.02029 -0.02023 0.86072 D49 -1.19849 -0.00015 0.00000 0.00417 0.00415 -1.19434 D50 1.37994 -0.00106 0.00000 -0.03660 -0.03663 1.34330 D51 -1.73241 -0.00135 0.00000 -0.04908 -0.04907 -1.78147 D52 -2.74608 -0.00034 0.00000 -0.01259 -0.01259 -2.75867 D53 0.42476 -0.00063 0.00000 -0.02507 -0.02502 0.39974 D54 -0.69234 0.00089 0.00000 0.00238 0.00235 -0.68999 D55 2.47850 0.00060 0.00000 -0.01010 -0.01009 2.46841 D56 1.04171 -0.00078 0.00000 -0.00941 -0.00939 1.03232 D57 3.13324 0.00010 0.00000 0.00142 0.00141 3.13465 D58 -1.05373 0.00058 0.00000 0.00737 0.00735 -1.04638 D59 -2.12824 -0.00054 0.00000 0.00257 0.00259 -2.12565 D60 -0.03671 0.00034 0.00000 0.01339 0.01340 -0.02331 D61 2.05951 0.00083 0.00000 0.01935 0.01933 2.07884 D62 -0.00707 -0.00072 0.00000 -0.01581 -0.01578 -0.02285 D63 3.12696 -0.00032 0.00000 -0.00538 -0.00536 3.12161 D64 -3.11811 -0.00096 0.00000 -0.02861 -0.02864 3.13644 D65 0.01593 -0.00057 0.00000 -0.01818 -0.01821 -0.00228 Item Value Threshold Converged? Maximum Force 0.014137 0.000450 NO RMS Force 0.004410 0.000300 NO Maximum Displacement 0.110146 0.001800 NO RMS Displacement 0.026916 0.001200 NO Predicted change in Energy=-4.907956D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006320 0.014767 0.006961 2 6 0 -0.003668 -0.008059 1.517438 3 6 0 1.131796 -0.020048 2.216463 4 6 0 2.511247 -0.026338 1.604452 5 6 0 2.495501 -0.383575 0.105860 6 6 0 1.369982 0.401595 -0.578593 7 1 0 1.380649 0.227993 -1.658527 8 1 0 1.526028 1.474740 -0.424638 9 1 0 2.228932 -1.447946 0.033583 10 6 0 3.871390 -0.232148 -0.519020 11 6 0 4.847171 -1.340061 -0.217663 12 1 0 4.461264 -2.306265 -0.561247 13 1 0 5.810865 -1.171957 -0.702041 14 1 0 5.027492 -1.431512 0.858414 15 6 0 4.225616 0.808544 -1.270494 16 1 0 3.543602 1.615839 -1.506510 17 1 0 5.225099 0.886785 -1.682984 18 1 0 2.974750 0.960735 1.730893 19 1 0 3.144495 -0.730579 2.155166 20 1 0 1.081210 -0.020499 3.302500 21 6 0 -1.356999 -0.037648 2.174120 22 1 0 -1.941023 0.852812 1.915337 23 1 0 -1.934972 -0.906608 1.839042 24 1 0 -1.280919 -0.085487 3.262433 25 1 0 -0.294223 -0.975777 -0.362115 26 1 0 -0.759897 0.712213 -0.351215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510682 0.000000 3 C 2.479880 1.333439 0.000000 4 C 2.971250 2.516486 1.509133 0.000000 5 C 2.522792 2.894722 2.538994 1.540664 0.000000 6 C 1.533651 2.539307 2.836698 2.500259 1.533544 7 H 2.169815 3.472580 3.890887 3.462654 2.174850 8 H 2.151119 2.882764 3.060266 2.709446 2.162092 9 H 2.660872 3.042960 2.829764 2.137359 1.099623 10 C 3.908502 4.383316 3.877271 2.530115 1.518708 11 C 5.031884 5.321227 4.633726 3.240759 2.559275 12 H 5.055352 5.434916 4.901818 3.700120 2.829487 13 H 5.966887 6.331630 5.633671 4.185670 3.502269 14 H 5.294229 5.270020 4.360387 2.977008 2.841741 15 C 4.479335 5.130912 4.734677 3.449842 2.511732 16 H 4.167300 4.936034 4.727945 3.666141 2.774150 17 H 5.554456 6.195438 5.725658 4.359590 3.502068 18 H 3.560670 3.139283 2.143407 1.097786 2.162772 19 H 3.875367 3.292365 2.135315 1.095558 2.177444 20 H 3.466585 2.088914 1.087214 2.220001 3.514335 21 C 2.560852 1.504530 2.489217 3.909984 4.386243 22 H 2.852430 2.157027 3.208547 4.548874 4.948293 23 H 2.823839 2.154241 3.214576 4.538586 4.786081 24 H 3.502161 2.163879 2.630500 4.139193 4.930939 25 H 1.098963 2.133921 3.097743 3.555205 2.890028 26 H 1.096271 2.140686 3.272259 3.882071 3.465153 6 7 8 9 10 6 C 0.000000 7 H 1.093851 0.000000 8 H 1.095306 1.760112 0.000000 9 H 2.129167 2.528160 3.040746 0.000000 10 C 2.581127 2.777409 2.902258 2.116885 0.000000 11 C 3.905698 4.068373 4.358433 2.632478 1.506796 12 H 4.109602 4.137231 4.788556 2.464517 2.156778 13 H 4.713039 4.743579 5.043985 3.667091 2.162938 14 H 4.336202 4.731640 4.727872 2.917629 2.161567 15 C 2.966308 2.929411 2.906384 3.283157 1.331627 16 H 2.657074 2.574411 2.293678 3.672468 2.120764 17 H 4.039432 3.900564 3.951234 4.168284 2.106977 18 H 2.867340 3.816574 2.647510 3.039548 2.699823 19 H 3.450240 4.309788 3.760088 2.419502 2.815685 20 H 3.914644 4.976264 4.040441 3.747090 4.736445 21 C 3.899589 4.717464 4.165658 4.407918 5.884462 22 H 4.169657 4.918984 4.228796 5.120840 6.394324 23 H 4.298730 4.951126 4.772168 4.570648 6.303110 24 H 4.692335 5.603397 4.889556 4.959921 6.392745 25 H 2.171081 2.436174 3.053237 2.597274 4.234375 26 H 2.164387 2.554500 2.410870 3.707756 4.729566 11 12 13 14 15 11 C 0.000000 12 H 1.095684 0.000000 13 H 1.091598 1.768587 0.000000 14 H 1.094907 1.761035 1.765238 0.000000 15 C 2.472102 3.203217 2.599719 3.192665 0.000000 16 H 3.478184 4.137454 3.682317 4.132934 1.082853 17 H 2.692367 3.469482 2.354525 3.445614 1.084082 18 H 3.549155 4.258746 4.302452 3.270752 3.255174 19 H 2.983437 3.405226 3.932935 2.391349 3.908053 20 H 5.321208 5.619433 6.303320 4.851562 5.611317 21 C 6.775591 6.817701 7.806231 6.666008 6.614152 22 H 7.445667 7.556621 8.428649 7.409144 6.941103 23 H 7.100379 6.973683 8.156316 7.050749 7.110824 24 H 7.158109 7.247417 8.197004 6.883832 7.188091 25 H 5.156307 4.942116 6.117690 5.478872 4.943470 26 H 5.972343 6.034555 6.844566 6.289088 5.070473 16 17 18 19 20 16 H 0.000000 17 H 1.841221 0.000000 18 H 3.351646 4.089511 0.000000 19 H 4.367246 4.655768 1.751961 0.000000 20 H 5.645135 6.545993 2.649200 2.465306 0.000000 21 C 6.347988 7.684780 4.467356 4.554554 2.686708 22 H 6.509405 8.018876 4.920415 5.331711 3.438137 23 H 6.897118 8.178480 5.253954 5.092338 3.467600 24 H 6.993806 8.229868 4.642296 4.607220 2.363363 25 H 4.770221 5.973001 4.337850 4.268678 4.029116 26 H 4.546576 6.133862 4.283050 4.858794 4.156462 21 22 23 24 25 21 C 0.000000 22 H 1.095889 0.000000 23 H 1.096094 1.761084 0.000000 24 H 1.092017 1.769409 1.768634 0.000000 25 H 2.905524 3.352980 2.746258 3.860509 0.000000 26 H 2.701137 2.559703 2.966245 3.737143 1.751080 26 26 H 0.000000 Stoichiometry C10H16 Framework group C1[X(C10H16)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.514986 1.162984 0.462466 2 6 0 2.160797 -0.121433 -0.001607 3 6 0 1.428624 -1.138015 -0.458271 4 6 0 -0.077748 -1.132187 -0.549323 5 6 0 -0.718602 0.006558 0.266895 6 6 0 0.058204 1.302348 0.003719 7 1 0 -0.418375 2.146835 0.509904 8 1 0 0.048026 1.524003 -1.068876 9 1 0 -0.573431 -0.240055 1.328628 10 6 0 -2.217507 0.084825 0.035310 11 6 0 -3.040581 -0.954336 0.751640 12 1 0 -2.896098 -0.889531 1.835821 13 1 0 -4.106361 -0.836268 0.547285 14 1 0 -2.754611 -1.967394 0.450384 15 6 0 -2.791435 0.987708 -0.757559 16 1 0 -2.224857 1.748095 -1.280409 17 1 0 -3.864721 0.997336 -0.909868 18 1 0 -0.382862 -1.033797 -1.599256 19 1 0 -0.460940 -2.101744 -0.212620 20 1 0 1.933193 -2.039367 -0.797400 21 6 0 3.660221 -0.188457 0.102550 22 1 0 4.133674 0.586732 -0.510554 23 1 0 3.987949 -0.022695 1.135284 24 1 0 4.048301 -1.156675 -0.220634 25 1 0 1.570011 1.208518 1.559105 26 1 0 2.099349 2.016038 0.098286 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0704469 0.7288879 0.6500682 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 386 symmetry adapted cartesian basis functions of A symmetry. There are 366 symmetry adapted basis functions of A symmetry. 366 basis functions, 548 primitive gaussians, 386 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 528.0074299609 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 366 RedAO= T EigKep= 3.13D-06 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Initial guess from the checkpoint file: "/scratch/webmo-13362/672872/Gau-5492.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999997 -0.002275 -0.000231 -0.000972 Ang= -0.28 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. SCF Done: E(RB3LYP) = -390.792039372 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0049 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 0.001365289 0.000388793 -0.000472370 2 6 -0.000534189 -0.000679734 0.000940649 3 6 0.000660558 0.000621860 -0.001053897 4 6 -0.001039201 -0.000160518 0.002659832 5 6 -0.000710460 -0.001012004 -0.002794410 6 6 -0.000744408 0.000224069 0.000524282 7 1 0.000164713 -0.000056321 0.000722723 8 1 0.000273853 -0.000067511 -0.000460821 9 1 0.000335815 0.000158611 0.000302365 10 6 -0.000148426 0.000367749 0.000549628 11 6 0.001436603 -0.000390105 0.000060468 12 1 -0.000262553 0.000356014 0.000636365 13 1 -0.000504178 0.000416968 0.000118523 14 1 -0.000463431 -0.000648114 -0.000221107 15 6 -0.000329739 0.000347008 -0.000892005 16 1 -0.000048555 -0.000132964 0.000084132 17 1 0.000060120 -0.000022823 0.000005255 18 1 0.000622562 -0.000314479 0.000363824 19 1 -0.000117918 0.000738706 -0.000237340 20 1 0.000347083 -0.000146391 0.000032853 21 6 0.000322758 0.000117073 0.000727535 22 1 -0.000093093 -0.000562949 -0.000406114 23 1 -0.000250600 0.000554602 -0.000275668 24 1 0.000423222 -0.000056045 -0.000435341 25 1 -0.000598934 0.000579999 -0.000563164 26 1 -0.000166892 -0.000621494 0.000083804 ------------------------------------------------------------------- Cartesian Forces: Max 0.002794410 RMS 0.000674670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001813361 RMS 0.000334226 Search for a local minimum. Step number 2 out of a maximum of 149 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= -4.94D-03 DEPred=-4.91D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.32D-01 DXNew= 5.0454D-01 6.9615D-01 Trust test= 1.01D+00 RLast= 2.32D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00500 0.00510 0.00585 0.00610 0.00649 Eigenvalues --- 0.01103 0.01189 0.01226 0.01639 0.02845 Eigenvalues --- 0.02850 0.02892 0.03001 0.03900 0.04078 Eigenvalues --- 0.04940 0.05309 0.05341 0.05722 0.06086 Eigenvalues --- 0.07019 0.07022 0.07113 0.07183 0.07937 Eigenvalues --- 0.08192 0.09446 0.09501 0.09969 0.11911 Eigenvalues --- 0.14802 0.15836 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16058 Eigenvalues --- 0.18292 0.19542 0.23124 0.24956 0.24996 Eigenvalues --- 0.25002 0.27591 0.27914 0.28131 0.30382 Eigenvalues --- 0.30535 0.31153 0.31212 0.31445 0.31870 Eigenvalues --- 0.31889 0.31992 0.32022 0.32031 0.32053 Eigenvalues --- 0.32126 0.32218 0.32220 0.32228 0.32232 Eigenvalues --- 0.32278 0.32604 0.33392 0.33621 0.33931 Eigenvalues --- 0.54380 0.56777 RFO step: Lambda=-2.10319304D-04 EMin= 5.00214414D-03 Quartic linear search produced a step of 0.04625. Iteration 1 RMS(Cart)= 0.03255344 RMS(Int)= 0.00031276 Iteration 2 RMS(Cart)= 0.00055755 RMS(Int)= 0.00000761 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000761 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85478 0.00054 0.00015 0.00164 0.00178 2.85656 R2 2.89818 -0.00074 -0.00019 -0.00228 -0.00248 2.89570 R3 2.07674 -0.00017 -0.00142 0.00060 -0.00083 2.07591 R4 2.07165 -0.00031 -0.00169 0.00036 -0.00132 2.07033 R5 2.51983 0.00010 -0.00083 0.00066 -0.00016 2.51967 R6 2.84315 -0.00053 -0.00037 -0.00147 -0.00184 2.84131 R7 2.85185 -0.00120 0.00022 -0.00445 -0.00423 2.84762 R8 2.05454 0.00002 -0.00139 0.00117 -0.00022 2.05432 R9 2.91143 0.00181 0.00026 0.00631 0.00658 2.91801 R10 2.07452 0.00002 -0.00152 0.00130 -0.00022 2.07430 R11 2.07030 -0.00066 -0.00171 -0.00078 -0.00249 2.06781 R12 2.89798 -0.00026 -0.00028 -0.00020 -0.00048 2.89750 R13 2.07799 -0.00025 -0.00151 0.00039 -0.00113 2.07686 R14 2.86994 -0.00035 -0.00005 -0.00115 -0.00120 2.86874 R15 2.06708 -0.00070 -0.00199 -0.00069 -0.00268 2.06439 R16 2.06983 -0.00009 -0.00180 0.00115 -0.00065 2.06918 R17 2.84743 0.00045 -0.00043 0.00185 0.00142 2.84885 R18 2.51641 0.00052 -0.00098 0.00173 0.00075 2.51716 R19 2.07054 -0.00042 -0.00156 -0.00011 -0.00166 2.06888 R20 2.06282 -0.00043 -0.00193 0.00015 -0.00178 2.06104 R21 2.06908 -0.00024 -0.00158 0.00050 -0.00108 2.06800 R22 2.04630 -0.00009 -0.00148 0.00092 -0.00056 2.04574 R23 2.04862 0.00005 -0.00151 0.00138 -0.00013 2.04849 R24 2.07093 -0.00031 -0.00154 0.00023 -0.00131 2.06962 R25 2.07132 -0.00022 -0.00153 0.00051 -0.00102 2.07030 R26 2.06361 -0.00040 -0.00189 0.00022 -0.00167 2.06195 A1 1.97299 -0.00008 0.00065 0.00157 0.00218 1.97517 A2 1.89691 0.00025 0.00056 0.00351 0.00408 1.90099 A3 1.90887 -0.00007 -0.00013 -0.00143 -0.00156 1.90731 A4 1.92014 -0.00003 -0.00038 0.00086 0.00047 1.92062 A5 1.91373 0.00036 0.00055 0.00163 0.00219 1.91592 A6 1.84685 -0.00047 -0.00138 -0.00670 -0.00808 1.83878 A7 2.11608 0.00002 -0.00043 0.00080 0.00034 2.11642 A8 2.02935 -0.00006 0.00011 -0.00047 -0.00037 2.02898 A9 2.13764 0.00004 0.00033 -0.00020 0.00013 2.13777 A10 2.17220 0.00039 0.00042 0.00145 0.00185 2.17405 A11 2.07607 0.00016 -0.00041 0.00182 0.00140 2.07746 A12 2.03491 -0.00055 -0.00001 -0.00322 -0.00324 2.03166 A13 1.96718 -0.00051 0.00020 -0.00166 -0.00147 1.96571 A14 1.91291 0.00025 0.00132 0.00303 0.00435 1.91726 A15 1.90410 0.00026 0.00056 -0.00037 0.00018 1.90428 A16 1.90163 0.00029 -0.00117 0.00420 0.00302 1.90465 A17 1.92390 0.00016 0.00046 -0.00078 -0.00032 1.92358 A18 1.85047 -0.00043 -0.00142 -0.00457 -0.00599 1.84448 A19 1.89961 0.00004 0.00026 0.00055 0.00079 1.90040 A20 1.86591 -0.00022 -0.00185 -0.00152 -0.00337 1.86254 A21 1.94748 -0.00004 0.00073 -0.00340 -0.00267 1.94481 A22 1.86328 0.00032 0.00044 0.00646 0.00691 1.87018 A23 2.01554 -0.00017 0.00018 -0.00298 -0.00281 2.01272 A24 1.86407 0.00008 0.00004 0.00145 0.00149 1.86556 A25 1.93161 0.00004 0.00038 0.00292 0.00328 1.93489 A26 1.92366 -0.00005 0.00075 -0.00203 -0.00127 1.92240 A27 1.89667 0.00033 -0.00001 0.00425 0.00424 1.90091 A28 1.93075 -0.00007 -0.00012 -0.00385 -0.00397 1.92678 A29 1.91170 -0.00018 -0.00036 0.00022 -0.00015 1.91155 A30 1.86803 -0.00008 -0.00067 -0.00151 -0.00219 1.86584 A31 2.01649 -0.00017 -0.00032 -0.00042 -0.00075 2.01574 A32 2.15449 -0.00036 -0.00000 -0.00149 -0.00149 2.15300 A33 2.11208 0.00053 0.00034 0.00199 0.00232 2.11439 A34 1.93648 -0.00029 0.00052 -0.00329 -0.00277 1.93371 A35 1.94952 -0.00050 -0.00079 -0.00114 -0.00192 1.94759 A36 1.94402 0.00040 0.00056 0.00163 0.00219 1.94622 A37 1.88346 0.00059 0.00052 0.00439 0.00491 1.88837 A38 1.86768 -0.00051 -0.00118 -0.00512 -0.00631 1.86137 A39 1.87923 0.00033 0.00033 0.00365 0.00398 1.88322 A40 2.13898 -0.00017 -0.00004 -0.00104 -0.00109 2.13789 A41 2.11341 0.00005 -0.00006 0.00035 0.00029 2.11370 A42 2.03079 0.00012 0.00010 0.00070 0.00080 2.03159 A43 1.93940 0.00004 0.00074 -0.00098 -0.00023 1.93917 A44 1.93529 0.00028 0.00068 0.00064 0.00132 1.93660 A45 1.95323 -0.00053 -0.00063 -0.00173 -0.00235 1.95088 A46 1.86604 -0.00053 -0.00127 -0.00466 -0.00594 1.86010 A47 1.88395 0.00045 0.00026 0.00381 0.00407 1.88803 A48 1.88249 0.00031 0.00016 0.00298 0.00314 1.88563 D1 -0.27236 0.00022 0.00051 0.01563 0.01614 -0.25622 D2 2.88506 0.00011 -0.00006 0.00598 0.00592 2.89098 D3 1.86475 0.00031 0.00085 0.02031 0.02117 1.88593 D4 -1.26101 0.00021 0.00028 0.01066 0.01095 -1.25006 D5 -2.40990 -0.00014 -0.00055 0.01350 0.01296 -2.39694 D6 0.74752 -0.00025 -0.00112 0.00385 0.00274 0.75026 D7 0.82003 -0.00005 -0.00094 -0.01193 -0.01287 0.80716 D8 2.96145 -0.00014 -0.00033 -0.01621 -0.01654 2.94491 D9 -1.27981 -0.00007 -0.00072 -0.01669 -0.01742 -1.29723 D10 -1.30406 -0.00030 -0.00184 -0.01816 -0.02000 -1.32406 D11 0.83736 -0.00039 -0.00123 -0.02244 -0.02367 0.81369 D12 2.87928 -0.00032 -0.00162 -0.02292 -0.02455 2.85474 D13 2.95486 0.00007 -0.00027 -0.01150 -0.01177 2.94309 D14 -1.18691 -0.00002 0.00033 -0.01578 -0.01544 -1.20235 D15 0.85501 0.00005 -0.00006 -0.01626 -0.01632 0.83870 D16 -0.01110 -0.00007 -0.00028 -0.01030 -0.01057 -0.02168 D17 3.12487 0.00001 -0.00027 -0.00176 -0.00202 3.12285 D18 3.11367 0.00004 0.00032 -0.00003 0.00029 3.11396 D19 -0.03354 0.00013 0.00033 0.00850 0.00884 -0.02470 D20 -1.06624 0.00027 0.00060 0.00555 0.00615 -1.06009 D21 1.00661 -0.00019 -0.00007 -0.00051 -0.00058 1.00603 D22 3.10941 0.00004 0.00018 0.00255 0.00273 3.11214 D23 2.09139 0.00016 0.00004 -0.00425 -0.00421 2.08718 D24 -2.11895 -0.00030 -0.00063 -0.01030 -0.01094 -2.12988 D25 -0.01614 -0.00007 -0.00039 -0.00724 -0.00763 -0.02377 D26 -0.26033 -0.00001 0.00056 0.00170 0.00226 -0.25808 D27 1.86066 0.00019 0.00013 0.00808 0.00821 1.86887 D28 -2.40349 -0.00005 -0.00054 0.00409 0.00354 -2.39995 D29 2.88675 -0.00009 0.00055 -0.00667 -0.00610 2.88065 D30 -1.27544 0.00010 0.00012 -0.00028 -0.00015 -1.27559 D31 0.74360 -0.00013 -0.00055 -0.00428 -0.00482 0.73878 D32 0.78647 0.00011 -0.00111 0.00092 -0.00019 0.78628 D33 -1.22013 -0.00017 -0.00079 -0.00610 -0.00689 -1.22701 D34 3.03088 -0.00011 -0.00014 -0.00512 -0.00526 3.02563 D35 -1.34090 -0.00007 -0.00209 -0.00479 -0.00688 -1.34778 D36 2.93569 -0.00035 -0.00177 -0.01181 -0.01358 2.92211 D37 0.90351 -0.00029 -0.00113 -0.01083 -0.01195 0.89156 D38 2.91851 0.00019 0.00006 -0.00128 -0.00122 2.91730 D39 0.91192 -0.00009 0.00038 -0.00830 -0.00792 0.90400 D40 -1.12026 -0.00003 0.00103 -0.00732 -0.00629 -1.12655 D41 -1.07942 -0.00017 0.00153 0.00397 0.00550 -1.07392 D42 3.06648 -0.00010 0.00040 0.00719 0.00759 3.07407 D43 1.01143 0.00015 0.00152 0.01120 0.01272 1.02415 D44 0.92888 -0.00024 -0.00027 0.00582 0.00555 0.93443 D45 -1.20840 -0.00017 -0.00140 0.00904 0.00764 -1.20076 D46 3.01973 0.00008 -0.00028 0.01305 0.01277 3.03250 D47 2.99800 -0.00002 0.00020 0.01041 0.01061 3.00861 D48 0.86072 0.00005 -0.00094 0.01363 0.01270 0.87341 D49 -1.19434 0.00030 0.00019 0.01764 0.01783 -1.17651 D50 1.34330 -0.00028 -0.00169 -0.04767 -0.04937 1.29393 D51 -1.78147 -0.00036 -0.00227 -0.05320 -0.05547 -1.83694 D52 -2.75867 -0.00040 -0.00058 -0.05226 -0.05285 -2.81151 D53 0.39974 -0.00048 -0.00116 -0.05779 -0.05894 0.34080 D54 -0.68999 -0.00004 0.00011 -0.04489 -0.04478 -0.73477 D55 2.46841 -0.00012 -0.00047 -0.05042 -0.05087 2.41754 D56 1.03232 -0.00021 -0.00043 0.00716 0.00673 1.03904 D57 3.13465 0.00000 0.00007 0.00971 0.00977 -3.13876 D58 -1.04638 0.00036 0.00034 0.01472 0.01505 -1.03133 D59 -2.12565 -0.00014 0.00012 0.01251 0.01264 -2.11301 D60 -0.02331 0.00007 0.00062 0.01506 0.01568 -0.00763 D61 2.07884 0.00043 0.00089 0.02007 0.02096 2.09980 D62 -0.02285 0.00003 -0.00073 0.00389 0.00317 -0.01968 D63 3.12161 0.00003 -0.00025 0.00331 0.00307 3.12467 D64 3.13644 -0.00005 -0.00132 -0.00190 -0.00323 3.13321 D65 -0.00228 -0.00005 -0.00084 -0.00249 -0.00333 -0.00561 Item Value Threshold Converged? Maximum Force 0.001813 0.000450 NO RMS Force 0.000334 0.000300 NO Maximum Displacement 0.133392 0.001800 NO RMS Displacement 0.032559 0.001200 NO Predicted change in Energy=-1.223485D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005555 0.039464 0.007246 2 6 0 -0.001989 -0.013470 1.517925 3 6 0 1.134293 -0.041280 2.215003 4 6 0 2.511868 -0.050874 1.604322 5 6 0 2.491556 -0.389474 0.097897 6 6 0 1.372364 0.413090 -0.576108 7 1 0 1.379673 0.244262 -1.655389 8 1 0 1.544378 1.483137 -0.420050 9 1 0 2.222817 -1.452011 0.016325 10 6 0 3.867495 -0.233555 -0.524221 11 6 0 4.860432 -1.315241 -0.182569 12 1 0 4.493673 -2.295263 -0.504499 13 1 0 5.825440 -1.139296 -0.659367 14 1 0 5.025852 -1.381585 0.897156 15 6 0 4.203956 0.786786 -1.311610 16 1 0 3.506554 1.571056 -1.577098 17 1 0 5.202885 0.870034 -1.724274 18 1 0 2.989550 0.927089 1.746762 19 1 0 3.138134 -0.767393 2.144464 20 1 0 1.086674 -0.061381 3.300872 21 6 0 -1.353759 -0.040081 2.175715 22 1 0 -1.929339 0.858883 1.930714 23 1 0 -1.943546 -0.894082 1.824899 24 1 0 -1.274167 -0.107771 3.261836 25 1 0 -0.317677 -0.934450 -0.384891 26 1 0 -0.750963 0.754926 -0.333443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511624 0.000000 3 C 2.480879 1.333353 0.000000 4 C 2.973284 2.515620 1.506895 0.000000 5 C 2.524363 2.894068 2.538807 1.544144 0.000000 6 C 1.532340 2.540822 2.837857 2.503600 1.533292 7 H 2.166679 3.470639 3.888660 3.463335 2.170695 8 H 2.152847 2.896003 3.071729 2.717961 2.161502 9 H 2.672233 3.045318 2.830058 2.137398 1.099027 10 C 3.907886 4.380834 3.874365 2.530177 1.518073 11 C 5.043916 5.313137 4.610362 3.210507 2.558765 12 H 5.084883 5.432104 4.874583 3.662235 2.829025 13 H 5.975359 6.321948 5.610214 4.157970 3.500066 14 H 5.292892 5.247503 4.321732 2.931040 2.836504 15 C 4.463681 5.131925 4.748212 3.473831 2.510500 16 H 4.136776 4.939612 4.754711 3.706952 2.771192 17 H 5.540781 6.195414 5.736012 4.378265 3.501139 18 H 3.566233 3.144253 2.144519 1.097670 2.167969 19 H 3.877083 3.289579 2.132509 1.094240 2.179295 20 H 3.467991 2.089590 1.087099 2.215755 3.512890 21 C 2.560532 1.503555 2.488363 3.907644 4.384730 22 H 2.848683 2.155475 3.205770 4.545164 4.945901 23 H 2.823892 2.153916 3.217538 4.539864 4.786157 24 H 3.500247 2.160685 2.626969 4.133359 4.926515 25 H 1.098526 2.137421 3.108926 3.569874 2.902046 26 H 1.095570 2.139849 3.268441 3.879473 3.465492 6 7 8 9 10 6 C 0.000000 7 H 1.092430 0.000000 8 H 1.094963 1.757271 0.000000 9 H 2.133741 2.526433 3.043978 0.000000 10 C 2.578085 2.774366 2.890459 2.117024 0.000000 11 C 3.912624 4.088634 4.345519 2.648637 1.507546 12 H 4.133144 4.179800 4.793932 2.477725 2.154791 13 H 4.716644 4.761422 5.026124 3.678756 2.161523 14 H 4.328897 4.738511 4.697056 2.939019 2.163349 15 C 2.949327 2.896392 2.890180 3.271167 1.332022 16 H 2.626334 2.508014 2.279611 3.650467 2.120247 17 H 4.024920 3.874698 3.932121 4.159614 2.107441 18 H 2.876667 3.825256 2.663229 3.040133 2.697266 19 H 3.451522 4.307495 3.765857 2.415675 2.817593 20 H 3.916340 4.974313 4.054663 3.743384 4.732224 21 C 3.899954 4.714856 4.178204 4.410035 5.881206 22 H 4.169428 4.918075 4.240577 5.123038 6.389320 23 H 4.297534 4.944898 4.780856 4.576113 6.302607 24 H 4.690975 5.598741 4.902191 4.956735 6.386450 25 H 2.169946 2.425804 3.051755 2.623538 4.245742 26 H 2.164313 2.558892 2.409643 3.719714 4.726906 11 12 13 14 15 11 C 0.000000 12 H 1.094803 0.000000 13 H 1.090658 1.770267 0.000000 14 H 1.094336 1.755751 1.766582 0.000000 15 C 2.474715 3.199123 2.600850 3.202498 0.000000 16 H 3.479714 4.131984 3.683133 4.141049 1.082558 17 H 2.696212 3.465536 2.357755 3.460206 1.084012 18 H 3.500080 4.208814 4.254607 3.193483 3.293646 19 H 2.946444 3.344979 3.901461 2.344459 3.936483 20 H 5.286566 5.574830 6.269075 4.799783 5.631326 21 C 6.767844 6.816294 7.796594 6.643327 6.613119 22 H 7.435978 7.558703 8.416522 7.379880 6.937952 23 H 7.106435 6.987646 8.160200 7.047757 7.103154 24 H 7.138293 7.227613 8.175837 6.848691 7.192113 25 H 5.196032 5.001520 6.152657 5.513336 4.926116 26 H 5.982985 6.069524 6.851524 6.280975 5.050648 16 17 18 19 20 16 H 0.000000 17 H 1.841367 0.000000 18 H 3.424913 4.117062 0.000000 19 H 4.410680 4.680972 1.746858 0.000000 20 H 5.684652 6.562227 2.648258 2.458500 0.000000 21 C 6.348387 7.682956 4.470319 4.550502 2.687405 22 H 6.508523 8.014218 4.922800 5.326326 3.438104 23 H 6.881430 8.171917 5.259107 5.093294 3.471905 24 H 7.006358 8.232230 4.641732 4.599133 2.361620 25 H 4.724792 5.960429 4.352817 4.285811 4.039716 26 H 4.509900 6.115224 4.283494 4.856187 4.153494 21 22 23 24 25 21 C 0.000000 22 H 1.095196 0.000000 23 H 1.095554 1.756213 0.000000 24 H 1.091135 1.770751 1.769503 0.000000 25 H 2.903458 3.342982 2.743766 3.859650 0.000000 26 H 2.700236 2.554561 2.966466 3.734169 1.744814 26 26 H 0.000000 Stoichiometry C10H16 Framework group C1[X(C10H16)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.516850 1.170088 0.445031 2 6 0 2.159375 -0.123574 -0.000625 3 6 0 1.425166 -1.142435 -0.448609 4 6 0 -0.079191 -1.138747 -0.535967 5 6 0 -0.718512 0.009723 0.274383 6 6 0 0.057059 1.303325 -0.001425 7 1 0 -0.416269 2.146693 0.506604 8 1 0 0.032529 1.523122 -1.073820 9 1 0 -0.574571 -0.234377 1.336248 10 6 0 -2.216174 0.087880 0.038912 11 6 0 -3.035110 -0.986700 0.707730 12 1 0 -2.899193 -0.959614 1.793725 13 1 0 -4.098564 -0.871865 0.494628 14 1 0 -2.732046 -1.985412 0.378642 15 6 0 -2.791420 1.024541 -0.713445 16 1 0 -2.225535 1.810360 -1.197382 17 1 0 -3.864048 1.036732 -0.869655 18 1 0 -0.391435 -1.055968 -1.585029 19 1 0 -0.460485 -2.104005 -0.189191 20 1 0 1.926251 -2.049780 -0.776364 21 6 0 3.658127 -0.190619 0.099006 22 1 0 4.129501 0.577432 -0.523375 23 1 0 3.991126 -0.007947 1.126616 24 1 0 4.041414 -1.163582 -0.212459 25 1 0 1.584092 1.242777 1.539084 26 1 0 2.100199 2.014545 0.061796 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0652887 0.7327438 0.6484457 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 386 symmetry adapted cartesian basis functions of A symmetry. There are 366 symmetry adapted basis functions of A symmetry. 366 basis functions, 548 primitive gaussians, 386 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 528.1661360754 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 366 RedAO= T EigKep= 3.14D-06 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Initial guess from the checkpoint file: "/scratch/webmo-13362/672872/Gau-5492.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999994 -0.003583 -0.000279 -0.000024 Ang= -0.41 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. SCF Done: E(RB3LYP) = -390.792190699 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0049 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 0.000810252 -0.000076541 0.000173198 2 6 -0.000272192 0.000018841 -0.000093758 3 6 0.000306036 0.000171342 -0.000483699 4 6 -0.000643729 -0.000210358 0.000676219 5 6 -0.000033627 0.000502976 -0.000893781 6 6 -0.000293758 -0.000305356 0.000808884 7 1 -0.000030992 -0.000107555 -0.000258290 8 1 0.000170253 0.000027312 0.000001286 9 1 -0.000051129 -0.000105119 -0.000068479 10 6 -0.000181059 0.000221792 0.000419558 11 6 0.000447402 0.000253062 0.000186697 12 1 -0.000170136 -0.000174469 -0.000068312 13 1 0.000000023 0.000086830 -0.000053594 14 1 -0.000018433 -0.000090182 -0.000040517 15 6 -0.000021369 -0.000174103 -0.000470648 16 1 0.000109300 -0.000041910 -0.000002675 17 1 0.000132540 -0.000021846 0.000018881 18 1 0.000205251 0.000120115 -0.000003233 19 1 0.000038902 -0.000101427 0.000051748 20 1 -0.000019402 0.000023262 0.000162595 21 6 0.000232484 -0.000139466 0.000184599 22 1 -0.000101642 0.000116971 -0.000123277 23 1 -0.000161652 -0.000073226 -0.000109147 24 1 0.000036886 -0.000031385 0.000068401 25 1 -0.000247371 -0.000053997 -0.000102564 26 1 -0.000242838 0.000164439 0.000019908 ------------------------------------------------------------------- Cartesian Forces: Max 0.000893781 RMS 0.000264219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000587615 RMS 0.000132981 Search for a local minimum. Step number 3 out of a maximum of 149 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= -1.51D-04 DEPred=-1.22D-04 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.56D-01 DXNew= 8.4853D-01 4.6891D-01 Trust test= 1.24D+00 RLast= 1.56D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00333 0.00501 0.00580 0.00614 0.00649 Eigenvalues --- 0.01099 0.01179 0.01221 0.01658 0.02845 Eigenvalues --- 0.02850 0.02890 0.03038 0.03944 0.04062 Eigenvalues --- 0.04918 0.05294 0.05325 0.05708 0.06135 Eigenvalues --- 0.06995 0.07023 0.07161 0.07194 0.07947 Eigenvalues --- 0.08304 0.09450 0.09509 0.10009 0.11893 Eigenvalues --- 0.14863 0.15720 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16049 0.16146 Eigenvalues --- 0.18466 0.19588 0.23042 0.24990 0.24999 Eigenvalues --- 0.25641 0.27314 0.28000 0.28187 0.30425 Eigenvalues --- 0.31044 0.31117 0.31233 0.31507 0.31887 Eigenvalues --- 0.31960 0.32014 0.32026 0.32053 0.32080 Eigenvalues --- 0.32148 0.32218 0.32220 0.32231 0.32249 Eigenvalues --- 0.32379 0.33260 0.33504 0.33787 0.34860 Eigenvalues --- 0.54377 0.56745 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-7.85224503D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.85495 -0.85495 Iteration 1 RMS(Cart)= 0.03107993 RMS(Int)= 0.00028637 Iteration 2 RMS(Cart)= 0.00050925 RMS(Int)= 0.00000857 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000857 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85656 -0.00021 0.00152 -0.00230 -0.00078 2.85578 R2 2.89570 -0.00019 -0.00212 0.00078 -0.00135 2.89435 R3 2.07591 0.00016 -0.00071 0.00105 0.00035 2.07626 R4 2.07033 0.00027 -0.00113 0.00183 0.00069 2.07102 R5 2.51967 -0.00001 -0.00014 -0.00017 -0.00030 2.51937 R6 2.84131 0.00001 -0.00157 0.00117 -0.00040 2.84090 R7 2.84762 -0.00027 -0.00361 0.00153 -0.00208 2.84554 R8 2.05432 0.00016 -0.00019 0.00066 0.00047 2.05479 R9 2.91801 0.00048 0.00562 -0.00156 0.00407 2.92208 R10 2.07430 0.00020 -0.00019 0.00082 0.00063 2.07493 R11 2.06781 0.00011 -0.00213 0.00190 -0.00023 2.06759 R12 2.89750 -0.00031 -0.00041 -0.00112 -0.00153 2.89597 R13 2.07686 0.00012 -0.00096 0.00107 0.00011 2.07697 R14 2.86874 0.00028 -0.00103 0.00206 0.00103 2.86978 R15 2.06439 0.00027 -0.00230 0.00269 0.00039 2.06479 R16 2.06918 0.00005 -0.00055 0.00044 -0.00012 2.06906 R17 2.84885 0.00012 0.00121 -0.00042 0.00079 2.84964 R18 2.51716 0.00014 0.00064 -0.00025 0.00039 2.51755 R19 2.06888 0.00023 -0.00142 0.00190 0.00048 2.06935 R20 2.06104 0.00004 -0.00152 0.00109 -0.00043 2.06061 R21 2.06800 -0.00004 -0.00092 0.00035 -0.00057 2.06743 R22 2.04574 -0.00010 -0.00048 -0.00023 -0.00070 2.04504 R23 2.04849 0.00011 -0.00011 0.00038 0.00026 2.04875 R24 2.06962 0.00018 -0.00112 0.00143 0.00031 2.06993 R25 2.07030 0.00018 -0.00087 0.00125 0.00038 2.07068 R26 2.06195 0.00007 -0.00142 0.00117 -0.00025 2.06169 A1 1.97517 0.00008 0.00186 0.00010 0.00192 1.97710 A2 1.90099 0.00002 0.00349 -0.00189 0.00159 1.90258 A3 1.90731 -0.00017 -0.00133 -0.00142 -0.00274 1.90457 A4 1.92062 0.00001 0.00041 0.00133 0.00173 1.92234 A5 1.91592 0.00011 0.00187 -0.00132 0.00056 1.91649 A6 1.83878 -0.00006 -0.00691 0.00342 -0.00348 1.83529 A7 2.11642 -0.00013 0.00029 -0.00099 -0.00074 2.11568 A8 2.02898 0.00009 -0.00032 0.00074 0.00042 2.02940 A9 2.13777 0.00005 0.00011 0.00022 0.00033 2.13810 A10 2.17405 0.00014 0.00158 0.00002 0.00158 2.17564 A11 2.07746 -0.00008 0.00119 -0.00164 -0.00045 2.07701 A12 2.03166 -0.00006 -0.00277 0.00162 -0.00116 2.03051 A13 1.96571 -0.00001 -0.00126 0.00205 0.00078 1.96649 A14 1.91726 0.00008 0.00372 -0.00120 0.00252 1.91978 A15 1.90428 -0.00001 0.00015 -0.00095 -0.00079 1.90349 A16 1.90465 -0.00005 0.00258 -0.00257 -0.00001 1.90464 A17 1.92358 0.00000 -0.00027 -0.00044 -0.00071 1.92287 A18 1.84448 -0.00001 -0.00512 0.00317 -0.00195 1.84252 A19 1.90040 -0.00019 0.00068 -0.00026 0.00040 1.90080 A20 1.86254 -0.00005 -0.00288 -0.00050 -0.00338 1.85916 A21 1.94481 0.00009 -0.00229 0.00290 0.00061 1.94542 A22 1.87018 -0.00001 0.00591 -0.00510 0.00081 1.87100 A23 2.01272 0.00022 -0.00240 0.00449 0.00209 2.01481 A24 1.86556 -0.00009 0.00127 -0.00229 -0.00103 1.86453 A25 1.93489 0.00018 0.00280 0.00072 0.00350 1.93840 A26 1.92240 -0.00008 -0.00108 -0.00031 -0.00137 1.92102 A27 1.90091 0.00004 0.00362 -0.00151 0.00212 1.90303 A28 1.92678 -0.00005 -0.00339 0.00188 -0.00151 1.92527 A29 1.91155 -0.00014 -0.00013 -0.00211 -0.00227 1.90928 A30 1.86584 0.00005 -0.00187 0.00127 -0.00060 1.86524 A31 2.01574 0.00008 -0.00064 0.00093 0.00026 2.01600 A32 2.15300 0.00051 -0.00128 0.00383 0.00253 2.15553 A33 2.11439 -0.00059 0.00198 -0.00470 -0.00274 2.11165 A34 1.93371 -0.00014 -0.00237 0.00039 -0.00198 1.93173 A35 1.94759 -0.00012 -0.00165 0.00023 -0.00141 1.94618 A36 1.94622 0.00014 0.00187 -0.00002 0.00186 1.94807 A37 1.88837 0.00011 0.00420 -0.00244 0.00176 1.89013 A38 1.86137 -0.00002 -0.00540 0.00359 -0.00180 1.85956 A39 1.88322 0.00004 0.00340 -0.00174 0.00166 1.88488 A40 2.13789 0.00012 -0.00093 0.00178 0.00085 2.13874 A41 2.11370 -0.00012 0.00025 -0.00128 -0.00103 2.11267 A42 2.03159 0.00000 0.00068 -0.00050 0.00019 2.03177 A43 1.93917 -0.00006 -0.00020 -0.00047 -0.00067 1.93850 A44 1.93660 0.00005 0.00113 -0.00042 0.00071 1.93731 A45 1.95088 -0.00002 -0.00201 0.00159 -0.00042 1.95046 A46 1.86010 -0.00007 -0.00508 0.00254 -0.00254 1.85756 A47 1.88803 0.00007 0.00348 -0.00179 0.00169 1.88972 A48 1.88563 0.00002 0.00268 -0.00148 0.00121 1.88683 D1 -0.25622 0.00009 0.01380 -0.00563 0.00816 -0.24806 D2 2.89098 0.00008 0.00506 0.00150 0.00656 2.89754 D3 1.88593 0.00017 0.01810 -0.00523 0.01287 1.89880 D4 -1.25006 0.00016 0.00937 0.00189 0.01126 -1.23880 D5 -2.39694 0.00002 0.01108 -0.00295 0.00812 -2.38882 D6 0.75026 0.00001 0.00234 0.00417 0.00651 0.75677 D7 0.80716 0.00006 -0.01101 0.00423 -0.00678 0.80038 D8 2.94491 0.00006 -0.01414 0.00689 -0.00726 2.93765 D9 -1.29723 0.00009 -0.01489 0.00737 -0.00753 -1.30477 D10 -1.32406 -0.00003 -0.01710 0.00563 -0.01146 -1.33552 D11 0.81369 -0.00003 -0.02023 0.00829 -0.01194 0.80175 D12 2.85474 0.00000 -0.02099 0.00877 -0.01222 2.84252 D13 2.94309 -0.00002 -0.01006 0.00150 -0.00857 2.93452 D14 -1.20235 -0.00002 -0.01320 0.00415 -0.00904 -1.21139 D15 0.83870 0.00001 -0.01395 0.00463 -0.00932 0.82938 D16 -0.02168 -0.00002 -0.00904 0.00203 -0.00700 -0.02868 D17 3.12285 -0.00002 -0.00173 0.00085 -0.00086 3.12199 D18 3.11396 -0.00001 0.00025 -0.00554 -0.00529 3.10866 D19 -0.02470 -0.00000 0.00756 -0.00672 0.00085 -0.02385 D20 -1.06009 0.00003 0.00526 -0.00623 -0.00097 -1.06106 D21 1.00603 -0.00005 -0.00049 -0.00362 -0.00412 1.00191 D22 3.11214 -0.00000 0.00233 -0.00471 -0.00238 3.10976 D23 2.08718 0.00002 -0.00360 0.00100 -0.00260 2.08458 D24 -2.12988 -0.00007 -0.00935 0.00360 -0.00575 -2.13563 D25 -0.02377 -0.00001 -0.00652 0.00251 -0.00401 -0.02778 D26 -0.25808 0.00002 0.00193 0.00352 0.00546 -0.25262 D27 1.86887 0.00000 0.00702 0.00077 0.00780 1.87666 D28 -2.39995 0.00002 0.00303 0.00337 0.00640 -2.39355 D29 2.88065 0.00001 -0.00522 0.00467 -0.00054 2.88011 D30 -1.27559 -0.00000 -0.00013 0.00192 0.00180 -1.27379 D31 0.73878 0.00002 -0.00412 0.00452 0.00041 0.73919 D32 0.78628 -0.00012 -0.00016 -0.00553 -0.00569 0.78060 D33 -1.22701 0.00001 -0.00589 0.00081 -0.00507 -1.23209 D34 3.02563 0.00009 -0.00450 0.00231 -0.00219 3.02343 D35 -1.34778 -0.00017 -0.00588 -0.00355 -0.00943 -1.35721 D36 2.92211 -0.00004 -0.01161 0.00279 -0.00882 2.91329 D37 0.89156 0.00004 -0.01022 0.00428 -0.00593 0.88563 D38 2.91730 -0.00013 -0.00104 -0.00564 -0.00668 2.91062 D39 0.90400 -0.00000 -0.00677 0.00070 -0.00606 0.89794 D40 -1.12655 0.00008 -0.00538 0.00220 -0.00318 -1.12973 D41 -1.07392 0.00010 0.00470 0.00216 0.00687 -1.06705 D42 3.07407 0.00011 0.00649 0.00077 0.00726 3.08133 D43 1.02415 0.00018 0.01087 -0.00062 0.01025 1.03440 D44 0.93443 -0.00006 0.00475 -0.00121 0.00354 0.93797 D45 -1.20076 -0.00005 0.00653 -0.00260 0.00393 -1.19683 D46 3.03250 0.00002 0.01092 -0.00399 0.00692 3.03942 D47 3.00861 -0.00004 0.00907 -0.00498 0.00410 3.01271 D48 0.87341 -0.00002 0.01086 -0.00637 0.00449 0.87791 D49 -1.17651 0.00004 0.01525 -0.00776 0.00748 -1.16903 D50 1.29393 -0.00014 -0.04221 -0.00749 -0.04970 1.24424 D51 -1.83694 -0.00022 -0.04742 -0.01329 -0.06071 -1.89765 D52 -2.81151 -0.00014 -0.04518 -0.00176 -0.04694 -2.85845 D53 0.34080 -0.00022 -0.05039 -0.00756 -0.05796 0.28284 D54 -0.73477 -0.00008 -0.03828 -0.00709 -0.04537 -0.78014 D55 2.41754 -0.00016 -0.04349 -0.01289 -0.05638 2.36116 D56 1.03904 -0.00003 0.00575 -0.00667 -0.00092 1.03813 D57 -3.13876 -0.00007 0.00835 -0.00935 -0.00099 -3.13975 D58 -1.03133 -0.00000 0.01287 -0.01143 0.00145 -1.02988 D59 -2.11301 0.00006 0.01080 -0.00096 0.00983 -2.10318 D60 -0.00763 0.00002 0.01341 -0.00364 0.00976 0.00213 D61 2.09980 0.00009 0.01792 -0.00572 0.01220 2.11199 D62 -0.01968 0.00005 0.00271 0.00331 0.00602 -0.01367 D63 3.12467 0.00001 0.00262 0.00139 0.00401 3.12869 D64 3.13321 -0.00004 -0.00276 -0.00284 -0.00560 3.12762 D65 -0.00561 -0.00008 -0.00285 -0.00476 -0.00760 -0.01321 Item Value Threshold Converged? Maximum Force 0.000588 0.000450 NO RMS Force 0.000133 0.000300 YES Maximum Displacement 0.143702 0.001800 NO RMS Displacement 0.031089 0.001200 NO Predicted change in Energy=-4.002669D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004327 0.061713 0.009974 2 6 0 -0.002847 -0.015955 1.519171 3 6 0 1.133966 -0.059192 2.214288 4 6 0 2.510609 -0.072360 1.604288 5 6 0 2.488841 -0.387862 0.090677 6 6 0 1.373285 0.428550 -0.570769 7 1 0 1.376786 0.269434 -1.651754 8 1 0 1.556852 1.495308 -0.406025 9 1 0 2.215297 -1.448171 -0.003689 10 6 0 3.866409 -0.232317 -0.529258 11 6 0 4.872050 -1.290362 -0.150865 12 1 0 4.517624 -2.283730 -0.445392 13 1 0 5.836039 -1.115051 -0.629431 14 1 0 5.032965 -1.325018 0.930715 15 6 0 4.193359 0.760741 -1.354953 16 1 0 3.488457 1.525806 -1.653142 17 1 0 5.193522 0.839976 -1.765781 18 1 0 3.000743 0.897328 1.762678 19 1 0 3.128873 -0.803791 2.133304 20 1 0 1.086992 -0.096129 3.299994 21 6 0 -1.353990 -0.046412 2.177594 22 1 0 -1.924282 0.860228 1.948279 23 1 0 -1.950714 -0.889010 1.810674 24 1 0 -1.273427 -0.134731 3.262026 25 1 0 -0.335039 -0.899714 -0.399480 26 1 0 -0.744987 0.792239 -0.315509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511212 0.000000 3 C 2.479860 1.333192 0.000000 4 C 2.973426 2.515529 1.505795 0.000000 5 C 2.526151 2.896104 2.540361 1.546297 0.000000 6 C 1.531626 2.541491 2.837553 2.505053 1.532483 7 H 2.165209 3.469813 3.887575 3.464706 2.169048 8 H 2.153737 2.902233 3.075929 2.721873 2.159084 9 H 2.677372 3.048033 2.831600 2.136739 1.099085 10 C 3.910614 4.383379 3.875985 2.532942 1.518620 11 C 5.054572 5.308272 4.591622 3.184414 2.559791 12 H 5.106693 5.425585 4.844751 3.622079 2.828011 13 H 5.983517 6.317997 5.595629 4.139467 3.500156 14 H 5.296979 5.236347 4.295587 2.895709 2.838396 15 C 4.460902 5.145093 4.771965 3.504684 2.512869 16 H 4.129005 4.962842 4.797172 3.757815 2.775294 17 H 5.539561 6.206914 5.755819 4.403152 3.502759 18 H 3.570537 3.148799 2.145633 1.098005 2.170102 19 H 3.875618 3.287174 2.130877 1.094120 2.180588 20 H 3.467176 2.089379 1.087349 2.214198 3.514258 21 C 2.560331 1.503342 2.488260 3.906978 4.386247 22 H 2.848542 2.154935 3.204525 4.544922 4.948139 23 H 2.822868 2.154388 3.219744 4.540145 4.787399 24 H 3.499585 2.160099 2.626596 4.131697 4.927088 25 H 1.098710 2.138364 3.113878 3.577333 2.911451 26 H 1.095938 2.137756 3.264242 3.877120 3.466305 6 7 8 9 10 6 C 0.000000 7 H 1.092638 0.000000 8 H 1.094901 1.756995 0.000000 9 H 2.133693 2.523764 3.042941 0.000000 10 C 2.579561 2.776684 2.886854 2.116765 0.000000 11 C 3.920756 4.111265 4.337695 2.665502 1.507963 12 H 4.154402 4.223603 4.800921 2.488769 2.153929 13 H 4.722533 4.779841 5.017501 3.689484 2.160716 14 H 4.326975 4.751744 4.671667 2.971116 2.164802 15 C 2.945863 2.874466 2.896760 3.258517 1.332229 16 H 2.617146 2.457158 2.299419 3.631277 2.120604 17 H 4.023870 3.860828 3.937482 4.148543 2.107138 18 H 2.883287 3.832732 2.673138 3.039465 2.697859 19 H 3.451487 4.306772 3.768991 2.411760 2.821308 20 H 3.916639 4.973673 4.060543 3.743717 4.733590 21 C 3.900913 4.713895 4.186286 4.411659 5.883381 22 H 4.172038 4.919993 4.250220 5.125915 6.392492 23 H 4.296069 4.939905 4.785577 4.578233 6.304399 24 H 4.691769 5.597519 4.911426 4.955928 6.387588 25 H 2.170714 2.421868 3.052118 2.638497 4.256105 26 H 2.164372 2.561405 2.408519 3.725581 4.728676 11 12 13 14 15 11 C 0.000000 12 H 1.095054 0.000000 13 H 1.090428 1.771411 0.000000 14 H 1.094034 1.754530 1.767221 0.000000 15 C 2.473352 3.193940 2.596801 3.206183 0.000000 16 H 3.478788 4.126792 3.678756 4.145964 1.082186 17 H 2.692515 3.458006 2.350798 3.461802 1.084152 18 H 3.456794 4.158802 4.220279 3.124246 3.340750 19 H 2.914249 3.281543 3.880507 2.311594 3.968479 20 H 5.259400 5.530168 6.247562 4.763860 5.661472 21 C 6.762596 6.808928 7.792169 6.631948 6.625969 22 H 7.431122 7.557268 8.412425 7.363018 6.953184 23 H 7.110473 6.991028 8.163255 7.052390 7.105807 24 H 7.123917 7.204126 8.163882 6.828058 7.211388 25 H 5.227637 5.046380 6.179114 5.546690 4.916953 26 H 5.992949 6.097010 6.859024 6.278582 5.046652 16 17 18 19 20 16 H 0.000000 17 H 1.841276 0.000000 18 H 3.507232 4.154707 0.000000 19 H 4.460213 4.708250 1.745735 0.000000 20 H 5.738577 6.588017 2.648158 2.455856 0.000000 21 C 6.371475 7.694531 4.475098 4.546608 2.687126 22 H 6.535363 8.028561 4.928661 5.323305 3.436499 23 H 6.885778 8.174383 5.264051 5.090536 3.474822 24 H 7.042145 8.249263 4.645613 4.593680 2.361040 25 H 4.698290 5.954686 4.362537 4.292188 4.044011 26 H 4.499937 6.113220 4.284904 4.852916 4.149362 21 22 23 24 25 21 C 0.000000 22 H 1.095360 0.000000 23 H 1.095757 1.754841 0.000000 24 H 1.091001 1.771860 1.770333 0.000000 25 H 2.899603 3.336924 2.737754 3.856475 0.000000 26 H 2.699960 2.553448 2.966653 3.733267 1.742932 26 26 H 0.000000 Stoichiometry C10H16 Framework group C1[X(C10H16)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.519358 1.176229 0.427164 2 6 0 2.160751 -0.123191 -0.001652 3 6 0 1.425268 -1.145558 -0.438952 4 6 0 -0.078240 -1.145021 -0.521910 5 6 0 -0.718759 0.014639 0.275560 6 6 0 0.057823 1.303954 -0.012698 7 1 0 -0.412892 2.151084 0.491938 8 1 0 0.025248 1.515652 -1.086445 9 1 0 -0.574654 -0.220609 1.339458 10 6 0 -2.217266 0.089359 0.040828 11 6 0 -3.028839 -1.015626 0.668769 12 1 0 -2.892466 -1.026113 1.755249 13 1 0 -4.092464 -0.899572 0.458371 14 1 0 -2.718012 -1.999941 0.306248 15 6 0 -2.803527 1.053742 -0.667054 16 1 0 -2.247226 1.865234 -1.117762 17 1 0 -3.876864 1.061694 -0.819597 18 1 0 -0.396368 -1.079218 -1.570757 19 1 0 -0.456418 -2.105826 -0.160062 20 1 0 1.925601 -2.057488 -0.755778 21 6 0 3.659134 -0.191049 0.099739 22 1 0 4.131389 0.568225 -0.532948 23 1 0 3.992802 0.008038 1.124294 24 1 0 4.040598 -1.169141 -0.197085 25 1 0 1.595322 1.269540 1.519265 26 1 0 2.102177 2.013572 0.026842 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0647597 0.7345794 0.6457239 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 386 symmetry adapted cartesian basis functions of A symmetry. There are 366 symmetry adapted basis functions of A symmetry. 366 basis functions, 548 primitive gaussians, 386 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 528.0917750255 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 366 RedAO= T EigKep= 3.14D-06 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Initial guess from the checkpoint file: "/scratch/webmo-13362/672872/Gau-5492.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999997 -0.002537 -0.000416 -0.000385 Ang= -0.30 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. SCF Done: E(RB3LYP) = -390.792236651 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0049 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 -0.000035587 -0.000113884 0.000167241 2 6 -0.000059441 -0.000030791 -0.000303272 3 6 0.000109648 -0.000095811 0.000095902 4 6 0.000044361 0.000018768 -0.000379305 5 6 0.000182712 0.000299046 0.000327071 6 6 0.000294676 -0.000105305 0.000159500 7 1 -0.000133449 -0.000012226 -0.000181377 8 1 0.000029896 0.000156916 0.000047273 9 1 -0.000022756 -0.000238444 -0.000228183 10 6 -0.000452765 -0.000010335 0.000096632 11 6 -0.000102487 0.000134739 0.000310739 12 1 0.000035670 -0.000125118 -0.000151965 13 1 0.000083030 -0.000069047 -0.000069789 14 1 0.000192709 0.000095116 -0.000021131 15 6 -0.000011784 -0.000152128 -0.000002233 16 1 -0.000017623 0.000142634 0.000013038 17 1 0.000002554 -0.000050468 -0.000030278 18 1 -0.000048589 0.000151666 -0.000010623 19 1 -0.000075485 -0.000180707 0.000038720 20 1 -0.000040025 0.000071521 0.000043203 21 6 0.000002400 -0.000001037 -0.000153695 22 1 -0.000021063 0.000155642 0.000088336 23 1 0.000064197 -0.000131889 0.000025298 24 1 -0.000085387 0.000005328 0.000112120 25 1 0.000046782 -0.000125371 0.000087485 26 1 0.000017807 0.000211188 -0.000080706 ------------------------------------------------------------------- Cartesian Forces: Max 0.000452765 RMS 0.000143040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000318587 RMS 0.000087840 Search for a local minimum. Step number 4 out of a maximum of 149 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= -4.60D-05 DEPred=-4.00D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.41D-01 DXNew= 8.4853D-01 4.2388D-01 Trust test= 1.15D+00 RLast= 1.41D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00234 0.00504 0.00576 0.00645 0.00650 Eigenvalues --- 0.01103 0.01182 0.01227 0.01659 0.02844 Eigenvalues --- 0.02858 0.02905 0.03054 0.03953 0.04051 Eigenvalues --- 0.04929 0.05330 0.05524 0.05697 0.06127 Eigenvalues --- 0.07005 0.07021 0.07185 0.07470 0.08039 Eigenvalues --- 0.08309 0.09470 0.09597 0.10041 0.11967 Eigenvalues --- 0.14874 0.15789 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16020 0.16059 0.16307 Eigenvalues --- 0.18539 0.19808 0.23088 0.24998 0.25137 Eigenvalues --- 0.25714 0.27398 0.28054 0.28539 0.30812 Eigenvalues --- 0.30980 0.31245 0.31276 0.31537 0.31886 Eigenvalues --- 0.31981 0.32006 0.32037 0.32050 0.32075 Eigenvalues --- 0.32128 0.32218 0.32227 0.32231 0.32250 Eigenvalues --- 0.32320 0.32585 0.33367 0.33619 0.34067 Eigenvalues --- 0.54423 0.56849 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.59966924D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.29926 -0.21415 -0.08511 Iteration 1 RMS(Cart)= 0.01334562 RMS(Int)= 0.00005791 Iteration 2 RMS(Cart)= 0.00009442 RMS(Int)= 0.00000267 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000267 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85578 -0.00019 -0.00008 -0.00063 -0.00072 2.85506 R2 2.89435 0.00001 -0.00061 0.00021 -0.00040 2.89395 R3 2.07626 0.00006 0.00003 0.00018 0.00021 2.07647 R4 2.07102 0.00015 0.00010 0.00042 0.00051 2.07154 R5 2.51937 0.00008 -0.00010 0.00018 0.00008 2.51945 R6 2.84090 0.00007 -0.00028 0.00031 0.00003 2.84094 R7 2.84554 0.00003 -0.00098 0.00058 -0.00040 2.84514 R8 2.05479 0.00004 0.00012 0.00008 0.00020 2.05499 R9 2.92208 -0.00026 0.00178 -0.00149 0.00028 2.92236 R10 2.07493 0.00011 0.00017 0.00027 0.00044 2.07537 R11 2.06759 0.00010 -0.00028 0.00040 0.00012 2.06771 R12 2.89597 -0.00014 -0.00050 -0.00026 -0.00076 2.89521 R13 2.07697 0.00026 -0.00006 0.00083 0.00077 2.07774 R14 2.86978 -0.00031 0.00021 -0.00115 -0.00095 2.86883 R15 2.06479 0.00018 -0.00011 0.00058 0.00047 2.06526 R16 2.06906 0.00017 -0.00009 0.00057 0.00048 2.06954 R17 2.84964 0.00013 0.00036 0.00028 0.00064 2.85028 R18 2.51755 -0.00004 0.00018 -0.00013 0.00005 2.51760 R19 2.06935 0.00014 0.00000 0.00042 0.00042 2.06978 R20 2.06061 0.00009 -0.00028 0.00041 0.00013 2.06074 R21 2.06743 0.00000 -0.00026 0.00014 -0.00013 2.06730 R22 2.04504 0.00011 -0.00026 0.00046 0.00020 2.04524 R23 2.04875 0.00001 0.00007 0.00001 0.00008 2.04883 R24 2.06993 0.00012 -0.00002 0.00037 0.00035 2.07029 R25 2.07068 0.00006 0.00003 0.00016 0.00019 2.07087 R26 2.06169 0.00010 -0.00022 0.00042 0.00020 2.06189 A1 1.97710 0.00005 0.00076 -0.00041 0.00034 1.97744 A2 1.90258 -0.00006 0.00082 -0.00097 -0.00015 1.90243 A3 1.90457 0.00003 -0.00095 0.00086 -0.00009 1.90448 A4 1.92234 0.00001 0.00056 0.00007 0.00063 1.92297 A5 1.91649 -0.00012 0.00036 -0.00132 -0.00096 1.91552 A6 1.83529 0.00009 -0.00173 0.00195 0.00022 1.83551 A7 2.11568 -0.00005 -0.00019 -0.00012 -0.00032 2.11535 A8 2.02940 0.00004 0.00009 0.00013 0.00022 2.02962 A9 2.13810 0.00001 0.00011 -0.00001 0.00011 2.13820 A10 2.17564 -0.00007 0.00063 -0.00035 0.00027 2.17591 A11 2.07701 -0.00001 -0.00002 -0.00017 -0.00018 2.07683 A12 2.03051 0.00008 -0.00062 0.00054 -0.00009 2.03042 A13 1.96649 0.00008 0.00011 0.00049 0.00059 1.96709 A14 1.91978 -0.00007 0.00112 -0.00106 0.00007 1.91984 A15 1.90349 -0.00006 -0.00022 -0.00083 -0.00105 1.90244 A16 1.90464 -0.00001 0.00025 -0.00012 0.00013 1.90477 A17 1.92287 -0.00003 -0.00024 -0.00009 -0.00033 1.92254 A18 1.84252 0.00009 -0.00109 0.00168 0.00058 1.84311 A19 1.90080 -0.00002 0.00019 -0.00009 0.00009 1.90088 A20 1.85916 0.00003 -0.00130 0.00217 0.00087 1.86004 A21 1.94542 0.00015 -0.00004 0.00065 0.00061 1.94603 A22 1.87100 0.00003 0.00083 -0.00017 0.00067 1.87166 A23 2.01481 -0.00015 0.00038 -0.00177 -0.00139 2.01342 A24 1.86453 -0.00003 -0.00018 -0.00049 -0.00067 1.86386 A25 1.93840 0.00001 0.00133 -0.00033 0.00099 1.93939 A26 1.92102 -0.00008 -0.00052 -0.00075 -0.00126 1.91976 A27 1.90303 -0.00000 0.00099 -0.00056 0.00044 1.90347 A28 1.92527 0.00006 -0.00079 0.00119 0.00041 1.92568 A29 1.90928 0.00001 -0.00069 0.00022 -0.00048 1.90880 A30 1.86524 0.00001 -0.00037 0.00023 -0.00014 1.86510 A31 2.01600 0.00032 0.00001 0.00127 0.00127 2.01728 A32 2.15553 -0.00009 0.00063 -0.00072 -0.00010 2.15543 A33 2.11165 -0.00023 -0.00062 -0.00055 -0.00118 2.11047 A34 1.93173 0.00003 -0.00083 0.00071 -0.00012 1.93161 A35 1.94618 -0.00000 -0.00059 -0.00023 -0.00082 1.94536 A36 1.94807 0.00010 0.00074 0.00064 0.00138 1.94945 A37 1.89013 -0.00011 0.00094 -0.00163 -0.00069 1.88944 A38 1.85956 0.00008 -0.00108 0.00179 0.00071 1.86027 A39 1.88488 -0.00011 0.00084 -0.00129 -0.00045 1.88443 A40 2.13874 0.00008 0.00016 0.00037 0.00053 2.13927 A41 2.11267 -0.00007 -0.00028 -0.00026 -0.00055 2.11212 A42 2.03177 -0.00001 0.00012 -0.00011 0.00002 2.03179 A43 1.93850 0.00003 -0.00022 0.00043 0.00021 1.93871 A44 1.93731 -0.00011 0.00032 -0.00075 -0.00043 1.93688 A45 1.95046 0.00011 -0.00033 0.00059 0.00027 1.95073 A46 1.85756 0.00012 -0.00127 0.00166 0.00040 1.85795 A47 1.88972 -0.00010 0.00085 -0.00111 -0.00026 1.88946 A48 1.88683 -0.00005 0.00063 -0.00081 -0.00019 1.88665 D1 -0.24806 -0.00000 0.00382 -0.00296 0.00085 -0.24720 D2 2.89754 -0.00001 0.00247 -0.00219 0.00028 2.89781 D3 1.89880 0.00000 0.00565 -0.00386 0.00179 1.90059 D4 -1.23880 -0.00001 0.00430 -0.00309 0.00122 -1.23758 D5 -2.38882 0.00009 0.00353 -0.00161 0.00192 -2.38690 D6 0.75677 0.00008 0.00218 -0.00084 0.00135 0.75812 D7 0.80038 0.00001 -0.00312 0.00242 -0.00071 0.79967 D8 2.93765 0.00004 -0.00358 0.00319 -0.00039 2.93726 D9 -1.30477 0.00000 -0.00374 0.00271 -0.00103 -1.30579 D10 -1.33552 0.00005 -0.00513 0.00391 -0.00122 -1.33675 D11 0.80175 0.00008 -0.00559 0.00468 -0.00091 0.80084 D12 2.84252 0.00004 -0.00575 0.00421 -0.00154 2.84098 D13 2.93452 0.00001 -0.00357 0.00228 -0.00129 2.93323 D14 -1.21139 0.00003 -0.00402 0.00305 -0.00097 -1.21236 D15 0.82938 -0.00000 -0.00418 0.00257 -0.00161 0.82777 D16 -0.02868 0.00001 -0.00300 0.00162 -0.00137 -0.03005 D17 3.12199 -0.00004 -0.00043 -0.00098 -0.00140 3.12059 D18 3.10866 0.00002 -0.00156 0.00080 -0.00076 3.10790 D19 -0.02385 -0.00002 0.00101 -0.00180 -0.00079 -0.02465 D20 -1.06106 -0.00004 0.00023 -0.00082 -0.00059 -1.06166 D21 1.00191 0.00006 -0.00128 0.00105 -0.00024 1.00167 D22 3.10976 -0.00000 -0.00048 -0.00011 -0.00059 3.10917 D23 2.08458 -0.00005 -0.00114 -0.00004 -0.00117 2.08341 D24 -2.13563 0.00004 -0.00265 0.00183 -0.00082 -2.13645 D25 -0.02778 -0.00002 -0.00185 0.00068 -0.00117 -0.02895 D26 -0.25262 -0.00003 0.00182 0.00025 0.00208 -0.25054 D27 1.87666 -0.00004 0.00303 -0.00033 0.00270 1.87936 D28 -2.39355 -0.00000 0.00222 0.00063 0.00285 -2.39070 D29 2.88011 0.00002 -0.00068 0.00278 0.00211 2.88222 D30 -1.27379 0.00001 0.00053 0.00220 0.00273 -1.27106 D31 0.73919 0.00005 -0.00029 0.00316 0.00287 0.74206 D32 0.78060 0.00003 -0.00172 -0.00067 -0.00239 0.77821 D33 -1.23209 -0.00001 -0.00210 -0.00156 -0.00366 -1.23575 D34 3.02343 -0.00007 -0.00110 -0.00258 -0.00368 3.01975 D35 -1.35721 0.00007 -0.00341 0.00044 -0.00297 -1.36018 D36 2.91329 0.00003 -0.00379 -0.00045 -0.00424 2.90905 D37 0.88563 -0.00003 -0.00279 -0.00147 -0.00426 0.88136 D38 2.91062 -0.00002 -0.00210 -0.00146 -0.00356 2.90706 D39 0.89794 -0.00006 -0.00249 -0.00235 -0.00483 0.89310 D40 -1.12973 -0.00011 -0.00149 -0.00337 -0.00486 -1.13458 D41 -1.06705 0.00000 0.00252 -0.00067 0.00186 -1.06519 D42 3.08133 0.00006 0.00282 -0.00032 0.00250 3.08383 D43 1.03440 0.00001 0.00415 -0.00142 0.00272 1.03712 D44 0.93797 0.00005 0.00153 0.00174 0.00327 0.94124 D45 -1.19683 0.00010 0.00183 0.00209 0.00392 -1.19291 D46 3.03942 0.00005 0.00316 0.00098 0.00414 3.04356 D47 3.01271 -0.00007 0.00213 -0.00009 0.00204 3.01475 D48 0.87791 -0.00001 0.00243 0.00026 0.00268 0.88059 D49 -1.16903 -0.00006 0.00376 -0.00085 0.00290 -1.16612 D50 1.24424 -0.00001 -0.01907 -0.00167 -0.02074 1.22349 D51 -1.89765 -0.00002 -0.02289 -0.00077 -0.02366 -1.92131 D52 -2.85845 -0.00003 -0.01854 -0.00268 -0.02123 -2.87968 D53 0.28284 -0.00004 -0.02236 -0.00178 -0.02415 0.25869 D54 -0.78014 -0.00011 -0.01739 -0.00433 -0.02171 -0.80186 D55 2.36116 -0.00012 -0.02120 -0.00343 -0.02463 2.33652 D56 1.03813 0.00005 0.00030 -0.00612 -0.00582 1.03231 D57 -3.13975 -0.00007 0.00054 -0.00787 -0.00733 3.13610 D58 -1.02988 -0.00013 0.00171 -0.00924 -0.00752 -1.03740 D59 -2.10318 0.00006 0.00402 -0.00700 -0.00298 -2.10616 D60 0.00213 -0.00006 0.00425 -0.00874 -0.00449 -0.00237 D61 2.11199 -0.00012 0.00543 -0.01011 -0.00468 2.10731 D62 -0.01367 0.00008 0.00207 0.00204 0.00411 -0.00955 D63 3.12869 0.00005 0.00146 0.00134 0.00280 3.13149 D64 3.12762 0.00007 -0.00195 0.00299 0.00104 3.12866 D65 -0.01321 0.00004 -0.00256 0.00229 -0.00027 -0.01348 Item Value Threshold Converged? Maximum Force 0.000319 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.056579 0.001800 NO RMS Displacement 0.013346 0.001200 NO Predicted change in Energy=-7.970002D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004634 0.069576 0.010780 2 6 0 -0.003394 -0.016884 1.519116 3 6 0 1.133252 -0.068365 2.214025 4 6 0 2.509797 -0.084719 1.604408 5 6 0 2.487750 -0.390099 0.088573 6 6 0 1.375046 0.433525 -0.567785 7 1 0 1.376640 0.279816 -1.649809 8 1 0 1.563450 1.498908 -0.397991 9 1 0 2.212555 -1.449648 -0.013901 10 6 0 3.864834 -0.232776 -0.530760 11 6 0 4.878566 -1.278571 -0.138797 12 1 0 4.529396 -2.278838 -0.416609 13 1 0 5.839245 -1.104888 -0.624712 14 1 0 5.045246 -1.295077 0.942272 15 6 0 4.185380 0.750543 -1.370547 16 1 0 3.476257 1.507806 -1.678855 17 1 0 5.185176 0.829814 -1.782372 18 1 0 3.005358 0.881291 1.769864 19 1 0 3.122981 -0.823700 2.128961 20 1 0 1.085908 -0.110158 3.299645 21 6 0 -1.354754 -0.045464 2.177220 22 1 0 -1.921203 0.865261 1.953746 23 1 0 -1.954792 -0.883419 1.804812 24 1 0 -1.274999 -0.141082 3.261199 25 1 0 -0.339925 -0.887716 -0.404285 26 1 0 -0.740694 0.806385 -0.310582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510833 0.000000 3 C 2.479334 1.333234 0.000000 4 C 2.973096 2.515552 1.505581 0.000000 5 C 2.526503 2.896815 2.540812 1.546447 0.000000 6 C 1.531413 2.541284 2.837046 2.504927 1.532081 7 H 2.164291 3.469094 3.887118 3.465092 2.169176 8 H 2.154064 2.903089 3.076369 2.722692 2.158569 9 H 2.680217 3.051783 2.834871 2.137828 1.099490 10 C 3.909710 4.383126 3.875876 2.533178 1.518119 11 C 5.059159 5.307924 4.585602 3.174132 2.560680 12 H 5.115777 5.423066 4.831171 3.602422 2.826811 13 H 5.985475 6.317925 5.592779 4.134604 3.500317 14 H 5.304500 5.239779 4.292537 2.886502 2.844042 15 C 4.455381 5.146351 4.778625 3.515054 2.512378 16 H 4.120138 4.965850 4.809210 3.774917 2.775426 17 H 5.534562 6.207896 5.761597 4.411837 3.502104 18 H 3.571778 3.149949 2.145671 1.098240 2.170504 19 H 3.874109 3.285891 2.129973 1.094186 2.180530 20 H 3.466712 2.089393 1.087455 2.214032 3.514899 21 C 2.560201 1.503360 2.488384 3.906969 4.387033 22 H 2.849049 2.155244 3.204544 4.545136 4.949107 23 H 2.822428 2.154173 3.219905 4.539894 4.788008 24 H 3.499581 2.160384 2.627078 4.131927 4.928068 25 H 1.098821 2.138007 3.114022 3.577788 2.913121 26 H 1.096210 2.137564 3.263511 3.876460 3.466085 6 7 8 9 10 6 C 0.000000 7 H 1.092888 0.000000 8 H 1.095156 1.757308 0.000000 9 H 2.134139 2.523092 3.043492 0.000000 10 C 2.577668 2.775993 2.883180 2.116117 0.000000 11 C 3.923003 4.120099 4.332616 2.674413 1.508301 12 H 4.162894 4.243508 4.802972 2.493488 2.154308 13 H 4.722185 4.783626 5.011345 3.693892 2.160487 14 H 4.328823 4.760026 4.661069 2.993710 2.166028 15 C 2.939882 2.861572 2.894898 3.251672 1.332257 16 H 2.608379 2.432529 2.302069 3.621540 2.121024 17 H 4.018626 3.850327 3.934603 4.142453 2.106878 18 H 2.884963 3.835187 2.675845 3.040334 2.696797 19 H 3.450845 4.306572 3.769898 2.410922 2.823766 20 H 3.916148 4.973299 4.060746 3.747420 4.733865 21 C 3.900807 4.713011 4.187208 4.415703 5.883226 22 H 4.172502 4.919769 4.251468 5.130145 6.391923 23 H 4.295508 4.938215 4.786006 4.582043 6.304466 24 H 4.691912 5.596995 4.912844 4.960006 6.387899 25 H 2.171068 2.420961 3.052678 2.642597 4.257340 26 H 2.163686 2.560060 2.407552 3.728188 4.726439 11 12 13 14 15 11 C 0.000000 12 H 1.095278 0.000000 13 H 1.090497 1.771206 0.000000 14 H 1.093967 1.755119 1.766931 0.000000 15 C 2.472856 3.194604 2.595026 3.205162 0.000000 16 H 3.478814 4.128080 3.677105 4.145864 1.082293 17 H 2.690843 3.458190 2.347564 3.458096 1.084193 18 H 3.437571 4.133977 4.208303 3.095582 3.357340 19 H 2.903741 3.251977 3.878128 2.307711 3.981644 20 H 5.250936 5.511019 6.243740 4.757899 5.670823 21 C 6.763044 6.807285 7.792742 6.636764 6.626716 22 H 7.430452 7.557391 8.411569 7.363529 6.953736 23 H 7.115374 6.994755 8.166925 7.064982 7.103130 24 H 7.121813 7.196338 8.163437 6.830420 7.215526 25 H 5.239838 5.064154 6.186913 5.565898 4.908761 26 H 5.996052 6.107675 6.859100 6.281950 5.039132 16 17 18 19 20 16 H 0.000000 17 H 1.841411 0.000000 18 H 3.536655 4.168049 0.000000 19 H 4.478860 4.720729 1.746361 0.000000 20 H 5.754741 6.596549 2.647167 2.455466 0.000000 21 C 6.373431 7.695139 4.476091 4.545117 2.687164 22 H 6.537678 8.028727 4.930018 5.322319 3.435928 23 H 6.881147 8.172038 5.264837 5.088459 3.475387 24 H 7.049639 8.253128 4.646589 4.592403 2.361423 25 H 4.682552 5.947753 4.364313 4.291055 4.044341 26 H 4.488523 6.105952 4.285647 4.851446 4.148526 21 22 23 24 25 21 C 0.000000 22 H 1.095548 0.000000 23 H 1.095856 1.755332 0.000000 24 H 1.091107 1.771931 1.770380 0.000000 25 H 2.898868 3.336717 2.736408 3.855853 0.000000 26 H 2.700347 2.554261 2.967215 3.733738 1.743380 26 26 H 0.000000 Stoichiometry C10H16 Framework group C1[X(C10H16)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.519585 1.178006 0.420660 2 6 0 2.161042 -0.123050 -0.001719 3 6 0 1.425269 -1.147842 -0.432939 4 6 0 -0.078182 -1.148949 -0.513000 5 6 0 -0.718928 0.015299 0.277866 6 6 0 0.057443 1.302695 -0.017313 7 1 0 -0.411774 2.152654 0.484495 8 1 0 0.022466 1.509519 -1.092193 9 1 0 -0.576630 -0.213884 1.343748 10 6 0 -2.216662 0.090529 0.041605 11 6 0 -3.028861 -1.025172 0.650308 12 1 0 -2.890503 -1.056095 1.736372 13 1 0 -4.092736 -0.902182 0.444815 14 1 0 -2.722247 -2.003413 0.268475 15 6 0 -2.803877 1.066340 -0.649683 16 1 0 -2.248664 1.885642 -1.087680 17 1 0 -3.877311 1.075355 -0.801778 18 1 0 -0.398504 -1.090927 -1.561884 19 1 0 -0.453940 -2.107728 -0.143145 20 1 0 1.925738 -2.060891 -0.746677 21 6 0 3.659614 -0.189746 0.097918 22 1 0 4.130962 0.565879 -0.540116 23 1 0 3.994250 0.015434 1.121061 24 1 0 4.041319 -1.169498 -0.193460 25 1 0 1.598151 1.277860 1.512110 26 1 0 2.100768 2.013609 0.013636 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0660593 0.7355825 0.6448374 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 386 symmetry adapted cartesian basis functions of A symmetry. There are 366 symmetry adapted basis functions of A symmetry. 366 basis functions, 548 primitive gaussians, 386 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 528.1232820010 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 366 RedAO= T EigKep= 3.13D-06 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Initial guess from the checkpoint file: "/scratch/webmo-13362/672872/Gau-5492.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000846 -0.000038 -0.000012 Ang= -0.10 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. SCF Done: E(RB3LYP) = -390.792247059 A.U. after 9 cycles NFock= 9 Conv=0.75D-08 -V/T= 2.0049 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 -0.000269994 -0.000040956 0.000060085 2 6 0.000024523 0.000054309 -0.000122269 3 6 -0.000063442 -0.000056303 0.000165704 4 6 0.000154146 -0.000053054 -0.000401624 5 6 0.000096247 0.000198162 0.000397351 6 6 0.000172656 -0.000046551 -0.000080975 7 1 -0.000081593 0.000016151 -0.000021758 8 1 -0.000025422 0.000012947 0.000045636 9 1 -0.000021509 -0.000054741 -0.000114615 10 6 -0.000128703 -0.000086550 0.000008379 11 6 -0.000159942 0.000024205 0.000096546 12 1 0.000063863 -0.000032977 -0.000036652 13 1 0.000045272 -0.000063429 -0.000047491 14 1 0.000114950 0.000123554 -0.000028604 15 6 0.000063795 0.000005404 0.000045533 16 1 0.000059179 0.000029039 0.000009679 17 1 -0.000025580 -0.000023292 -0.000024807 18 1 -0.000081807 0.000032094 -0.000011865 19 1 -0.000044704 -0.000081897 0.000006644 20 1 -0.000018102 0.000031209 -0.000022123 21 6 -0.000061689 0.000015954 -0.000126668 22 1 0.000033047 0.000039477 0.000077225 23 1 0.000060539 -0.000055021 0.000046850 24 1 -0.000057928 0.000009305 0.000045541 25 1 0.000090547 -0.000049420 0.000061348 26 1 0.000061651 0.000052381 -0.000027070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000401624 RMS 0.000100667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000296289 RMS 0.000051796 Search for a local minimum. Step number 5 out of a maximum of 149 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= -1.04D-05 DEPred=-7.97D-06 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 6.03D-02 DXNew= 8.4853D-01 1.8089D-01 Trust test= 1.31D+00 RLast= 6.03D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00158 0.00501 0.00575 0.00649 0.00677 Eigenvalues --- 0.01109 0.01200 0.01231 0.01655 0.02829 Eigenvalues --- 0.02850 0.02896 0.03131 0.04013 0.04050 Eigenvalues --- 0.04918 0.05327 0.05353 0.05704 0.06128 Eigenvalues --- 0.07020 0.07043 0.07181 0.07218 0.08031 Eigenvalues --- 0.08240 0.09474 0.09582 0.10073 0.11954 Eigenvalues --- 0.15034 0.15817 0.15947 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16061 0.16139 0.16154 Eigenvalues --- 0.18587 0.19781 0.23146 0.24747 0.25000 Eigenvalues --- 0.25908 0.27708 0.27973 0.28188 0.30666 Eigenvalues --- 0.31014 0.31239 0.31480 0.31577 0.31917 Eigenvalues --- 0.31955 0.32028 0.32049 0.32053 0.32138 Eigenvalues --- 0.32208 0.32218 0.32223 0.32252 0.32390 Eigenvalues --- 0.32503 0.33114 0.33458 0.33786 0.35957 Eigenvalues --- 0.54494 0.57123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.05089284D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.75388 -1.88662 -0.05122 0.18396 Iteration 1 RMS(Cart)= 0.01447231 RMS(Int)= 0.00011135 Iteration 2 RMS(Cart)= 0.00013763 RMS(Int)= 0.00000295 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000295 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85506 -0.00006 -0.00148 0.00091 -0.00056 2.85450 R2 2.89395 0.00011 -0.00007 0.00039 0.00032 2.89427 R3 2.07647 -0.00001 0.00047 -0.00049 -0.00002 2.07645 R4 2.07154 0.00000 0.00105 -0.00096 0.00009 2.07163 R5 2.51945 0.00002 0.00021 -0.00011 0.00010 2.51955 R6 2.84094 0.00004 0.00045 -0.00037 0.00009 2.84103 R7 2.84514 0.00013 0.00035 0.00002 0.00036 2.84550 R8 2.05499 -0.00002 0.00033 -0.00036 -0.00003 2.05496 R9 2.92236 -0.00030 -0.00125 0.00019 -0.00107 2.92130 R10 2.07537 -0.00001 0.00074 -0.00063 0.00011 2.07548 R11 2.06771 0.00003 0.00070 -0.00066 0.00005 2.06776 R12 2.89521 0.00003 -0.00104 0.00090 -0.00015 2.89507 R13 2.07774 0.00007 0.00154 -0.00095 0.00059 2.07832 R14 2.86883 0.00002 -0.00158 0.00141 -0.00016 2.86867 R15 2.06526 0.00002 0.00127 -0.00122 0.00005 2.06531 R16 2.06954 0.00002 0.00098 -0.00075 0.00022 2.06977 R17 2.85028 0.00000 0.00076 -0.00038 0.00038 2.85065 R18 2.51760 0.00001 -0.00009 0.00031 0.00022 2.51782 R19 2.06978 0.00002 0.00098 -0.00085 0.00013 2.06991 R20 2.06074 0.00005 0.00061 -0.00037 0.00024 2.06099 R21 2.06730 -0.00001 0.00005 -0.00024 -0.00019 2.06711 R22 2.04524 -0.00002 0.00055 -0.00066 -0.00011 2.04513 R23 2.04883 -0.00002 0.00013 -0.00014 -0.00001 2.04882 R24 2.07029 -0.00000 0.00082 -0.00080 0.00002 2.07030 R25 2.07087 -0.00001 0.00047 -0.00049 -0.00002 2.07085 R26 2.06189 0.00004 0.00069 -0.00048 0.00021 2.06210 A1 1.97744 -0.00001 -0.00006 -0.00022 -0.00026 1.97718 A2 1.90243 -0.00001 -0.00122 0.00096 -0.00026 1.90217 A3 1.90448 0.00004 0.00050 0.00017 0.00067 1.90515 A4 1.92297 -0.00001 0.00079 -0.00087 -0.00008 1.92290 A5 1.91552 -0.00006 -0.00217 0.00120 -0.00096 1.91456 A6 1.83551 0.00006 0.00233 -0.00133 0.00100 1.83651 A7 2.11535 -0.00002 -0.00053 0.00024 -0.00029 2.11507 A8 2.02962 0.00002 0.00040 -0.00014 0.00027 2.02989 A9 2.13820 -0.00001 0.00012 -0.00010 0.00002 2.13822 A10 2.17591 -0.00004 -0.00007 0.00025 0.00019 2.17610 A11 2.07683 0.00000 -0.00052 0.00042 -0.00009 2.07673 A12 2.03042 0.00004 0.00060 -0.00069 -0.00009 2.03033 A13 1.96709 0.00009 0.00121 0.00003 0.00124 1.96832 A14 1.91984 -0.00006 -0.00101 0.00012 -0.00089 1.91895 A15 1.90244 -0.00005 -0.00176 0.00069 -0.00107 1.90137 A16 1.90477 -0.00002 -0.00033 0.00040 0.00007 1.90485 A17 1.92254 -0.00003 -0.00042 0.00011 -0.00031 1.92222 A18 1.84311 0.00006 0.00239 -0.00144 0.00094 1.84405 A19 1.90088 -0.00002 -0.00005 0.00064 0.00060 1.90148 A20 1.86004 0.00003 0.00260 -0.00197 0.00063 1.86067 A21 1.94603 0.00004 0.00147 -0.00057 0.00091 1.94693 A22 1.87166 -0.00003 -0.00021 -0.00046 -0.00067 1.87099 A23 2.01342 0.00002 -0.00219 0.00224 0.00005 2.01347 A24 1.86386 -0.00004 -0.00132 -0.00026 -0.00158 1.86228 A25 1.93939 0.00003 0.00067 0.00008 0.00075 1.94014 A26 1.91976 -0.00004 -0.00180 0.00035 -0.00145 1.91830 A27 1.90347 -0.00004 -0.00029 -0.00002 -0.00031 1.90316 A28 1.92568 0.00003 0.00164 -0.00055 0.00109 1.92677 A29 1.90880 0.00001 -0.00051 0.00026 -0.00024 1.90856 A30 1.86510 0.00002 0.00023 -0.00012 0.00012 1.86522 A31 2.01728 0.00011 0.00234 -0.00118 0.00116 2.01844 A32 2.15543 0.00010 -0.00024 0.00101 0.00078 2.15621 A33 2.11047 -0.00021 -0.00213 0.00018 -0.00194 2.10853 A34 1.93161 0.00009 0.00056 0.00062 0.00117 1.93278 A35 1.94536 0.00002 -0.00089 0.00006 -0.00083 1.94453 A36 1.94945 -0.00002 0.00177 -0.00127 0.00050 1.94995 A37 1.88944 -0.00009 -0.00235 0.00119 -0.00115 1.88828 A38 1.86027 0.00006 0.00264 -0.00124 0.00139 1.86166 A39 1.88443 -0.00006 -0.00175 0.00065 -0.00109 1.88333 A40 2.13927 0.00007 0.00102 -0.00009 0.00092 2.14019 A41 2.11212 -0.00003 -0.00087 0.00031 -0.00057 2.11156 A42 2.03179 -0.00003 -0.00014 -0.00021 -0.00036 2.03143 A43 1.93871 0.00001 0.00050 -0.00019 0.00031 1.93902 A44 1.93688 -0.00005 -0.00109 0.00064 -0.00045 1.93643 A45 1.95073 0.00007 0.00096 -0.00061 0.00035 1.95108 A46 1.85795 0.00008 0.00213 -0.00101 0.00111 1.85907 A47 1.88946 -0.00007 -0.00143 0.00068 -0.00075 1.88871 A48 1.88665 -0.00004 -0.00106 0.00050 -0.00056 1.88608 D1 -0.24720 -0.00002 -0.00256 -0.00028 -0.00283 -0.25003 D2 2.89781 -0.00001 -0.00147 -0.00014 -0.00160 2.89621 D3 1.90059 -0.00004 -0.00246 -0.00084 -0.00330 1.89729 D4 -1.23758 -0.00004 -0.00138 -0.00070 -0.00207 -1.23965 D5 -2.38690 0.00003 -0.00009 -0.00181 -0.00190 -2.38879 D6 0.75812 0.00004 0.00099 -0.00166 -0.00067 0.75745 D7 0.79967 0.00000 0.00203 -0.00046 0.00157 0.80124 D8 2.93726 0.00003 0.00332 -0.00086 0.00246 2.93972 D9 -1.30579 0.00000 0.00240 -0.00081 0.00160 -1.30419 D10 -1.33675 0.00003 0.00305 -0.00090 0.00215 -1.33460 D11 0.80084 0.00006 0.00435 -0.00131 0.00304 0.80388 D12 2.84098 0.00003 0.00343 -0.00126 0.00218 2.84315 D13 2.93323 -0.00000 0.00104 0.00050 0.00154 2.93477 D14 -1.21236 0.00003 0.00233 0.00010 0.00243 -1.20993 D15 0.82777 -0.00000 0.00142 0.00015 0.00157 0.82934 D16 -0.03005 0.00001 0.00046 -0.00002 0.00045 -0.02961 D17 3.12059 -0.00000 -0.00198 0.00211 0.00013 3.12072 D18 3.10790 0.00000 -0.00069 -0.00017 -0.00086 3.10704 D19 -0.02465 -0.00001 -0.00313 0.00196 -0.00117 -0.02582 D20 -1.06166 -0.00004 -0.00204 0.00083 -0.00121 -1.06287 D21 1.00167 0.00003 0.00024 -0.00015 0.00009 1.00176 D22 3.10917 -0.00001 -0.00122 0.00051 -0.00071 3.10846 D23 2.08341 -0.00003 -0.00094 0.00098 0.00004 2.08345 D24 -2.13645 0.00004 0.00134 -0.00000 0.00133 -2.13512 D25 -0.02895 0.00000 -0.00012 0.00066 0.00054 -0.02841 D26 -0.25054 -0.00000 0.00250 0.00080 0.00330 -0.24724 D27 1.87936 -0.00000 0.00219 0.00142 0.00361 1.88297 D28 -2.39070 0.00001 0.00349 0.00014 0.00363 -2.38706 D29 2.88222 0.00001 0.00489 -0.00128 0.00361 2.88583 D30 -1.27106 0.00001 0.00458 -0.00066 0.00391 -1.26715 D31 0.74206 0.00002 0.00587 -0.00193 0.00394 0.74600 D32 0.77821 -0.00003 -0.00340 -0.00115 -0.00455 0.77365 D33 -1.23575 0.00000 -0.00448 0.00009 -0.00439 -1.24014 D34 3.01975 0.00001 -0.00520 0.00186 -0.00335 3.01641 D35 -1.36018 0.00000 -0.00269 -0.00161 -0.00431 -1.36448 D36 2.90905 0.00003 -0.00377 -0.00037 -0.00414 2.90491 D37 0.88136 0.00004 -0.00449 0.00140 -0.00310 0.87827 D38 2.90706 -0.00005 -0.00514 -0.00016 -0.00530 2.90175 D39 0.89310 -0.00001 -0.00622 0.00108 -0.00514 0.88796 D40 -1.13458 -0.00001 -0.00694 0.00284 -0.00410 -1.13868 D41 -1.06519 0.00003 0.00133 0.00091 0.00225 -1.06295 D42 3.08383 0.00004 0.00203 0.00079 0.00282 3.08666 D43 1.03712 0.00000 0.00108 0.00110 0.00218 1.03930 D44 0.94124 0.00003 0.00424 -0.00131 0.00293 0.94418 D45 -1.19291 0.00005 0.00494 -0.00143 0.00351 -1.18940 D46 3.04356 0.00001 0.00399 -0.00112 0.00287 3.04642 D47 3.01475 -0.00002 0.00108 -0.00059 0.00048 3.01524 D48 0.88059 -0.00001 0.00178 -0.00071 0.00106 0.88165 D49 -1.16612 -0.00005 0.00082 -0.00040 0.00042 -1.16570 D50 1.22349 -0.00002 -0.02070 -0.00226 -0.02296 1.20054 D51 -1.92131 -0.00001 -0.02324 -0.00000 -0.02324 -1.94455 D52 -2.87968 0.00000 -0.02128 -0.00004 -0.02132 -2.90101 D53 0.25869 0.00001 -0.02382 0.00221 -0.02161 0.23709 D54 -0.80186 -0.00005 -0.02382 0.00056 -0.02326 -0.82512 D55 2.33652 -0.00004 -0.02636 0.00281 -0.02355 2.31297 D56 1.03231 0.00000 -0.01132 -0.00592 -0.01724 1.01506 D57 3.13610 -0.00004 -0.01452 -0.00395 -0.01847 3.11764 D58 -1.03740 -0.00011 -0.01615 -0.00395 -0.02010 -1.05750 D59 -2.10616 -0.00001 -0.00886 -0.00811 -0.01697 -2.12313 D60 -0.00237 -0.00005 -0.01206 -0.00614 -0.01819 -0.02056 D61 2.10731 -0.00012 -0.01369 -0.00614 -0.01983 2.08749 D62 -0.00955 0.00003 0.00583 -0.00243 0.00340 -0.00616 D63 3.13149 0.00003 0.00382 -0.00096 0.00285 3.13434 D64 3.12866 0.00004 0.00317 -0.00007 0.00310 3.13176 D65 -0.01348 0.00004 0.00115 0.00141 0.00256 -0.01092 Item Value Threshold Converged? Maximum Force 0.000296 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.075791 0.001800 NO RMS Displacement 0.014472 0.001200 NO Predicted change in Energy=-4.451035D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003891 0.076086 0.011347 2 6 0 -0.004551 -0.017601 1.518952 3 6 0 1.132072 -0.078429 2.213248 4 6 0 2.508626 -0.098543 1.603293 5 6 0 2.486465 -0.391060 0.085498 6 6 0 1.375574 0.439502 -0.564982 7 1 0 1.374926 0.292976 -1.648029 8 1 0 1.566971 1.503351 -0.388296 9 1 0 2.209326 -1.449446 -0.026650 10 6 0 3.863707 -0.232843 -0.533044 11 6 0 4.884559 -1.266508 -0.126875 12 1 0 4.536344 -2.274586 -0.376502 13 1 0 5.838985 -1.102060 -0.628368 14 1 0 5.065116 -1.255156 0.951929 15 6 0 4.180646 0.741334 -1.384951 16 1 0 3.469470 1.492507 -1.703069 17 1 0 5.180442 0.819022 -1.797059 18 1 0 3.009699 0.863158 1.777397 19 1 0 3.116115 -0.846227 2.122161 20 1 0 1.084743 -0.125345 3.298642 21 6 0 -1.355912 -0.043899 2.177256 22 1 0 -1.918510 0.870605 1.959508 23 1 0 -1.959004 -0.877793 1.800722 24 1 0 -1.276693 -0.145788 3.260814 25 1 0 -0.342533 -0.878605 -0.408108 26 1 0 -0.738766 0.816869 -0.307218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510537 0.000000 3 C 2.478918 1.333289 0.000000 4 C 2.972959 2.515894 1.505772 0.000000 5 C 2.527231 2.898175 2.541542 1.545884 0.000000 6 C 1.531582 2.540959 2.836566 2.504938 1.532004 7 H 2.163402 3.468312 3.886693 3.465495 2.169917 8 H 2.154071 2.901823 3.075581 2.723822 2.158412 9 H 2.681909 3.056193 2.838539 2.138043 1.099801 10 C 3.910240 4.384112 3.876570 2.533420 1.518033 11 C 5.063851 5.307722 4.579177 3.162702 2.561712 12 H 5.120470 5.413544 4.808220 3.573009 2.821900 13 H 5.987118 6.319331 5.592640 4.132632 3.500646 14 H 5.317227 5.249246 4.294699 2.880567 2.854261 15 C 4.453929 5.150195 4.786736 3.525712 2.512924 16 H 4.117732 4.972995 4.823775 3.792979 2.777247 17 H 5.533441 6.211282 5.768646 4.420737 3.502262 18 H 3.573975 3.150910 2.145235 1.098297 2.170105 19 H 3.871968 3.284668 2.129375 1.094211 2.179824 20 H 3.466284 2.089370 1.087438 2.214129 3.515639 21 C 2.560200 1.503407 2.488484 3.907310 4.388602 22 H 2.849950 2.155513 3.204856 4.545951 4.950506 23 H 2.822181 2.153882 3.219303 4.539375 4.789686 24 H 3.499736 2.160754 2.627562 4.132584 4.929923 25 H 1.098811 2.137550 3.112274 3.575379 2.912829 26 H 1.096259 2.137828 3.264099 3.877317 3.466329 6 7 8 9 10 6 C 0.000000 7 H 1.092914 0.000000 8 H 1.095275 1.757503 0.000000 9 H 2.133792 2.522128 3.043422 0.000000 10 C 2.577571 2.777356 2.882762 2.115073 0.000000 11 C 3.926243 4.130790 4.329764 2.683353 1.508501 12 H 4.170403 4.266582 4.805219 2.493645 2.155380 13 H 4.722549 4.786821 5.009581 3.695560 2.160173 14 H 4.334236 4.772211 4.652159 3.025045 2.166484 15 C 2.938005 2.853472 2.899187 3.245088 1.332372 16 H 2.605468 2.414337 2.312628 3.612953 2.121606 17 H 4.017346 3.844592 3.938285 4.136161 2.106643 18 H 2.887315 3.838116 2.679839 3.040282 2.696050 19 H 3.450119 4.306258 3.771308 2.409051 2.825818 20 H 3.915511 4.972801 4.059398 3.751732 4.734555 21 C 3.900586 4.712087 4.185605 4.420824 5.884373 22 H 4.172516 4.918811 4.249839 5.134831 6.392530 23 H 4.295490 4.937578 4.784783 4.587053 6.306060 24 H 4.691887 5.596457 4.911424 4.965810 6.389417 25 H 2.171153 2.420675 3.052919 2.642604 4.257355 26 H 2.163166 2.557329 2.407126 3.729095 4.726061 11 12 13 14 15 11 C 0.000000 12 H 1.095349 0.000000 13 H 1.090626 1.770629 0.000000 14 H 1.093869 1.756009 1.766253 0.000000 15 C 2.471776 3.199885 2.592413 3.198322 0.000000 16 H 3.478365 4.133883 3.674420 4.140622 1.082234 17 H 2.688214 3.464572 2.343091 3.445642 1.084187 18 H 3.417138 4.100654 4.201743 3.064864 3.374374 19 H 2.891746 3.209451 3.878773 2.309820 3.994172 20 H 5.241662 5.480827 6.243251 4.756774 5.680826 21 C 6.763673 6.798259 7.794727 6.648170 6.630187 22 H 7.429805 7.550782 8.412326 7.369200 6.957141 23 H 7.120470 6.991486 8.170643 7.085274 7.103899 24 H 7.119936 7.180059 8.165358 6.839604 7.221680 25 H 5.249005 5.074761 6.189476 5.588753 4.902812 26 H 5.999565 6.114629 6.859464 6.289975 5.036649 16 17 18 19 20 16 H 0.000000 17 H 1.841152 0.000000 18 H 3.566667 4.182201 0.000000 19 H 4.497435 4.732313 1.747050 0.000000 20 H 5.772476 6.605509 2.645142 2.455657 0.000000 21 C 6.379795 7.698295 4.476740 4.543764 2.687180 22 H 6.544583 8.031785 4.931578 5.321787 3.435800 23 H 6.882093 8.172815 5.264927 5.085386 3.474815 24 H 7.060468 8.258785 4.646682 4.591722 2.361828 25 H 4.672308 5.942590 4.364359 4.285506 4.042835 26 H 4.484879 6.103824 4.289377 4.850555 4.149118 21 22 23 24 25 21 C 0.000000 22 H 1.095558 0.000000 23 H 1.095845 1.756060 0.000000 24 H 1.091216 1.771547 1.770097 0.000000 25 H 2.899617 3.339019 2.737136 3.856250 0.000000 26 H 2.700815 2.555921 2.967199 3.734558 1.744078 26 26 H 0.000000 Stoichiometry C10H16 Framework group C1[X(C10H16)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.520743 1.179476 0.415624 2 6 0 2.161844 -0.122831 -0.002357 3 6 0 1.425255 -1.150076 -0.426460 4 6 0 -0.078593 -1.152390 -0.502532 5 6 0 -0.719192 0.017122 0.279536 6 6 0 0.058230 1.302261 -0.022238 7 1 0 -0.408907 2.155781 0.475505 8 1 0 0.023049 1.503539 -1.098284 9 1 0 -0.578840 -0.204680 1.347557 10 6 0 -2.216756 0.092266 0.042725 11 6 0 -3.028367 -1.034408 0.632189 12 1 0 -2.879072 -1.094455 1.715654 13 1 0 -4.093810 -0.899386 0.442277 14 1 0 -2.733622 -2.004119 0.220688 15 6 0 -2.806683 1.077195 -0.633380 16 1 0 -2.254341 1.903955 -1.060718 17 1 0 -3.880376 1.085994 -0.783604 18 1 0 -0.400793 -1.103493 -1.551365 19 1 0 -0.451928 -2.108438 -0.123201 20 1 0 1.925310 -2.064341 -0.737243 21 6 0 3.660671 -0.188827 0.094567 22 1 0 4.130931 0.563265 -0.548442 23 1 0 3.996832 0.020716 1.116312 24 1 0 4.042323 -1.169934 -0.192706 25 1 0 1.599593 1.282751 1.506726 26 1 0 2.100734 2.014112 0.004801 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0678069 0.7362042 0.6437353 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 386 symmetry adapted cartesian basis functions of A symmetry. There are 366 symmetry adapted basis functions of A symmetry. 366 basis functions, 548 primitive gaussians, 386 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 528.1047270255 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 366 RedAO= T EigKep= 3.13D-06 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Initial guess from the checkpoint file: "/scratch/webmo-13362/672872/Gau-5492.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000831 -0.000118 -0.000002 Ang= -0.10 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. SCF Done: E(RB3LYP) = -390.792255982 A.U. after 9 cycles NFock= 9 Conv=0.85D-08 -V/T= 2.0049 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 -0.000102683 0.000013115 -0.000009272 2 6 0.000069697 0.000006177 0.000068747 3 6 -0.000106214 -0.000015423 0.000003462 4 6 0.000069377 -0.000018493 -0.000114685 5 6 -0.000085539 -0.000082789 0.000064608 6 6 0.000066983 0.000070272 -0.000102319 7 1 0.000031650 -0.000005924 0.000011608 8 1 -0.000008799 -0.000025148 0.000007377 9 1 -0.000006785 0.000035518 -0.000000661 10 6 0.000111768 0.000062746 -0.000050920 11 6 -0.000068171 -0.000093924 -0.000114075 12 1 0.000014530 0.000016970 0.000083721 13 1 -0.000022196 -0.000008896 -0.000007893 14 1 0.000013191 0.000059529 0.000028401 15 6 -0.000004900 0.000010786 0.000102173 16 1 -0.000013886 -0.000000966 0.000011018 17 1 -0.000019399 -0.000006526 -0.000015360 18 1 -0.000012971 -0.000008436 0.000028518 19 1 0.000014612 0.000015516 0.000000195 20 1 0.000012764 0.000007034 -0.000018096 21 6 -0.000023334 0.000018492 0.000012851 22 1 0.000008021 -0.000018374 -0.000006092 23 1 -0.000004738 0.000010771 0.000008371 24 1 0.000005762 0.000004058 -0.000009488 25 1 0.000037440 -0.000002948 0.000006741 26 1 0.000023819 -0.000043135 0.000011071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114685 RMS 0.000046597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000098658 RMS 0.000024951 Search for a local minimum. Step number 6 out of a maximum of 149 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= -8.92D-06 DEPred=-4.45D-06 R= 2.00D+00 TightC=F SS= 1.41D+00 RLast= 7.47D-02 DXNew= 8.4853D-01 2.2417D-01 Trust test= 2.00D+00 RLast= 7.47D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00118 0.00479 0.00566 0.00575 0.00649 Eigenvalues --- 0.01100 0.01188 0.01228 0.01663 0.02801 Eigenvalues --- 0.02850 0.02895 0.03128 0.03974 0.04050 Eigenvalues --- 0.04920 0.05329 0.05401 0.05705 0.06100 Eigenvalues --- 0.06930 0.07021 0.07181 0.07365 0.08030 Eigenvalues --- 0.08361 0.09481 0.09540 0.10229 0.11953 Eigenvalues --- 0.15056 0.15702 0.15935 0.16000 0.16000 Eigenvalues --- 0.16000 0.16010 0.16058 0.16098 0.16476 Eigenvalues --- 0.18770 0.19874 0.23093 0.24996 0.25382 Eigenvalues --- 0.26422 0.27209 0.27868 0.28262 0.30748 Eigenvalues --- 0.31095 0.31269 0.31498 0.31576 0.31930 Eigenvalues --- 0.31965 0.32028 0.32052 0.32070 0.32145 Eigenvalues --- 0.32206 0.32219 0.32235 0.32269 0.32470 Eigenvalues --- 0.32633 0.33311 0.33652 0.33906 0.35536 Eigenvalues --- 0.54561 0.57156 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-4.12690583D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.76573 -0.78369 -0.11390 0.13128 0.00058 Iteration 1 RMS(Cart)= 0.00743556 RMS(Int)= 0.00005069 Iteration 2 RMS(Cart)= 0.00005456 RMS(Int)= 0.00000119 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85450 0.00004 -0.00031 0.00028 -0.00004 2.85447 R2 2.89427 0.00006 0.00043 -0.00008 0.00035 2.89462 R3 2.07645 -0.00001 -0.00006 0.00002 -0.00004 2.07641 R4 2.07163 -0.00005 -0.00003 -0.00011 -0.00014 2.07149 R5 2.51955 -0.00006 0.00012 -0.00022 -0.00011 2.51945 R6 2.84103 0.00002 0.00012 -0.00003 0.00009 2.84112 R7 2.84550 0.00004 0.00056 -0.00029 0.00026 2.84576 R8 2.05496 -0.00002 -0.00009 0.00002 -0.00007 2.05489 R9 2.92130 -0.00007 -0.00136 0.00074 -0.00063 2.92067 R10 2.07548 -0.00001 -0.00001 0.00005 0.00004 2.07552 R11 2.06776 -0.00000 0.00007 -0.00006 0.00001 2.06777 R12 2.89507 -0.00002 0.00010 -0.00034 -0.00023 2.89484 R13 2.07832 -0.00003 0.00042 -0.00032 0.00010 2.07843 R14 2.86867 -0.00000 -0.00024 0.00013 -0.00012 2.86855 R15 2.06531 -0.00001 -0.00002 0.00002 -0.00000 2.06531 R16 2.06977 -0.00002 0.00018 -0.00018 0.00000 2.06977 R17 2.85065 -0.00003 0.00017 -0.00011 0.00006 2.85071 R18 2.51782 -0.00007 0.00011 -0.00020 -0.00009 2.51773 R19 2.06991 -0.00004 0.00003 -0.00013 -0.00010 2.06981 R20 2.06099 -0.00002 0.00024 -0.00024 0.00001 2.06099 R21 2.06711 0.00003 -0.00006 0.00012 0.00006 2.06717 R22 2.04513 0.00001 0.00000 -0.00001 -0.00001 2.04512 R23 2.04882 -0.00001 -0.00005 -0.00000 -0.00005 2.04877 R24 2.07030 -0.00002 -0.00003 -0.00002 -0.00005 2.07026 R25 2.07085 -0.00001 -0.00007 0.00005 -0.00002 2.07082 R26 2.06210 -0.00001 0.00019 -0.00015 0.00004 2.06214 A1 1.97718 0.00000 -0.00046 0.00024 -0.00022 1.97696 A2 1.90217 -0.00000 -0.00041 0.00031 -0.00010 1.90208 A3 1.90515 0.00001 0.00087 -0.00054 0.00034 1.90548 A4 1.92290 -0.00001 -0.00030 0.00004 -0.00026 1.92264 A5 1.91456 -0.00000 -0.00080 0.00063 -0.00016 1.91440 A6 1.83651 0.00001 0.00123 -0.00077 0.00046 1.83697 A7 2.11507 -0.00000 -0.00012 -0.00009 -0.00021 2.11486 A8 2.02989 0.00000 0.00014 0.00002 0.00017 2.03005 A9 2.13822 -0.00000 -0.00003 0.00007 0.00004 2.13826 A10 2.17610 0.00000 -0.00007 0.00014 0.00007 2.17616 A11 2.07673 0.00001 -0.00001 0.00010 0.00009 2.07682 A12 2.03033 -0.00001 0.00009 -0.00024 -0.00015 2.03018 A13 1.96832 -0.00000 0.00083 -0.00042 0.00042 1.96874 A14 1.91895 -0.00001 -0.00102 0.00041 -0.00061 1.91834 A15 1.90137 0.00000 -0.00070 0.00049 -0.00021 1.90116 A16 1.90485 0.00002 0.00005 0.00024 0.00030 1.90514 A17 1.92222 0.00001 -0.00014 0.00012 -0.00002 1.92221 A18 1.84405 -0.00001 0.00097 -0.00088 0.00009 1.84414 A19 1.90148 0.00004 0.00040 0.00005 0.00045 1.90193 A20 1.86067 -0.00000 0.00092 -0.00052 0.00039 1.86106 A21 1.94693 -0.00001 0.00060 -0.00033 0.00028 1.94721 A22 1.87099 -0.00000 -0.00064 0.00033 -0.00031 1.87068 A23 2.01347 -0.00004 -0.00021 -0.00018 -0.00039 2.01308 A24 1.86228 0.00002 -0.00106 0.00066 -0.00041 1.86187 A25 1.94014 -0.00004 0.00010 -0.00039 -0.00029 1.93985 A26 1.91830 0.00004 -0.00091 0.00079 -0.00012 1.91819 A27 1.90316 0.00000 -0.00053 0.00056 0.00003 1.90319 A28 1.92677 -0.00001 0.00103 -0.00090 0.00013 1.92690 A29 1.90856 0.00001 0.00012 -0.00009 0.00004 1.90860 A30 1.86522 -0.00000 0.00018 0.00005 0.00023 1.86545 A31 2.01844 -0.00004 0.00083 -0.00057 0.00027 2.01871 A32 2.15621 -0.00006 0.00027 -0.00035 -0.00008 2.15613 A33 2.10853 0.00010 -0.00111 0.00092 -0.00018 2.10834 A34 1.93278 0.00007 0.00116 -0.00001 0.00115 1.93394 A35 1.94453 -0.00000 -0.00043 0.00007 -0.00036 1.94417 A36 1.94995 -0.00007 0.00011 -0.00068 -0.00057 1.94938 A37 1.88828 0.00000 -0.00111 0.00107 -0.00004 1.88825 A38 1.86166 -0.00001 0.00130 -0.00096 0.00034 1.86200 A39 1.88333 0.00001 -0.00105 0.00053 -0.00052 1.88282 A40 2.14019 -0.00003 0.00059 -0.00049 0.00010 2.14029 A41 2.11156 0.00002 -0.00029 0.00025 -0.00003 2.11152 A42 2.03143 0.00001 -0.00030 0.00023 -0.00006 2.03137 A43 1.93902 -0.00001 0.00032 -0.00029 0.00003 1.93905 A44 1.93643 0.00002 -0.00043 0.00043 0.00000 1.93643 A45 1.95108 -0.00001 0.00032 -0.00027 0.00005 1.95112 A46 1.85907 -0.00001 0.00118 -0.00093 0.00025 1.85932 A47 1.88871 0.00001 -0.00080 0.00062 -0.00018 1.88853 A48 1.88608 -0.00000 -0.00059 0.00043 -0.00015 1.88593 D1 -0.25003 -0.00002 -0.00327 0.00084 -0.00242 -0.25246 D2 2.89621 -0.00001 -0.00210 -0.00019 -0.00229 2.89393 D3 1.89729 -0.00003 -0.00427 0.00129 -0.00298 1.89431 D4 -1.23965 -0.00003 -0.00310 0.00026 -0.00284 -1.24250 D5 -2.38879 -0.00002 -0.00257 0.00026 -0.00231 -2.39110 D6 0.75745 -0.00001 -0.00140 -0.00077 -0.00217 0.75528 D7 0.80124 -0.00000 0.00212 -0.00031 0.00180 0.80305 D8 2.93972 -0.00002 0.00286 -0.00117 0.00169 2.94142 D9 -1.30419 0.00000 0.00225 -0.00033 0.00192 -1.30227 D10 -1.33460 0.00000 0.00319 -0.00092 0.00228 -1.33232 D11 0.80388 -0.00001 0.00393 -0.00177 0.00217 0.80605 D12 2.84315 0.00001 0.00332 -0.00093 0.00239 2.84555 D13 2.93477 0.00000 0.00234 -0.00038 0.00196 2.93673 D14 -1.20993 -0.00001 0.00308 -0.00123 0.00185 -1.20808 D15 0.82934 0.00001 0.00247 -0.00039 0.00208 0.83142 D16 -0.02961 0.00000 0.00130 -0.00067 0.00063 -0.02898 D17 3.12072 0.00001 0.00024 -0.00030 -0.00005 3.12066 D18 3.10704 0.00000 0.00005 0.00043 0.00048 3.10753 D19 -0.02582 0.00000 -0.00100 0.00080 -0.00020 -0.02602 D20 -1.06287 0.00000 -0.00079 0.00108 0.00029 -1.06258 D21 1.00176 -0.00000 0.00061 0.00001 0.00063 1.00238 D22 3.10846 0.00000 -0.00022 0.00068 0.00046 3.10893 D23 2.08345 0.00001 0.00039 0.00003 0.00043 2.08387 D24 -2.13512 0.00000 0.00180 -0.00103 0.00077 -2.13435 D25 -0.02841 0.00001 0.00097 -0.00036 0.00060 -0.02781 D26 -0.24724 0.00001 0.00177 -0.00009 0.00168 -0.24556 D27 1.88297 0.00002 0.00168 0.00023 0.00191 1.88488 D28 -2.38706 0.00000 0.00189 -0.00032 0.00157 -2.38550 D29 2.88583 0.00001 0.00280 -0.00045 0.00235 2.88818 D30 -1.26715 0.00002 0.00271 -0.00013 0.00258 -1.26457 D31 0.74600 -0.00000 0.00292 -0.00068 0.00224 0.74824 D32 0.77365 0.00002 -0.00269 0.00082 -0.00188 0.77178 D33 -1.24014 0.00000 -0.00263 0.00068 -0.00194 -1.24208 D34 3.01641 -0.00001 -0.00220 0.00037 -0.00183 3.01457 D35 -1.36448 0.00002 -0.00200 0.00040 -0.00160 -1.36608 D36 2.90491 0.00001 -0.00193 0.00027 -0.00166 2.90325 D37 0.87827 -0.00000 -0.00151 -0.00005 -0.00155 0.87672 D38 2.90175 0.00002 -0.00312 0.00124 -0.00187 2.89988 D39 0.88796 0.00001 -0.00305 0.00111 -0.00194 0.88602 D40 -1.13868 -0.00000 -0.00263 0.00080 -0.00183 -1.14051 D41 -1.06295 -0.00000 0.00078 -0.00048 0.00030 -1.06265 D42 3.08666 -0.00002 0.00116 -0.00060 0.00056 3.08721 D43 1.03930 -0.00002 0.00026 -0.00009 0.00018 1.03948 D44 0.94418 0.00001 0.00172 -0.00089 0.00082 0.94500 D45 -1.18940 0.00000 0.00210 -0.00102 0.00108 -1.18832 D46 3.04642 0.00000 0.00120 -0.00050 0.00070 3.04712 D47 3.01524 0.00001 -0.00021 0.00006 -0.00015 3.01509 D48 0.88165 -0.00000 0.00017 -0.00006 0.00011 0.88176 D49 -1.16570 -0.00000 -0.00073 0.00046 -0.00027 -1.16598 D50 1.20054 -0.00000 -0.01063 0.00140 -0.00923 1.19131 D51 -1.94455 0.00000 -0.00934 -0.00015 -0.00949 -1.95404 D52 -2.90101 0.00001 -0.00973 0.00103 -0.00870 -2.90970 D53 0.23709 0.00001 -0.00844 -0.00052 -0.00895 0.22813 D54 -0.82512 -0.00000 -0.01142 0.00181 -0.00961 -0.83473 D55 2.31297 -0.00000 -0.01013 0.00026 -0.00986 2.30311 D56 1.01506 -0.00006 -0.01298 -0.00348 -0.01646 0.99860 D57 3.11764 -0.00001 -0.01388 -0.00209 -0.01597 3.10166 D58 -1.05750 -0.00005 -0.01545 -0.00183 -0.01728 -1.07479 D59 -2.12313 -0.00006 -0.01425 -0.00197 -0.01622 -2.13935 D60 -0.02056 -0.00001 -0.01515 -0.00058 -0.01573 -0.03629 D61 2.08749 -0.00005 -0.01672 -0.00032 -0.01704 2.07045 D62 -0.00616 0.00000 0.00173 -0.00005 0.00168 -0.00447 D63 3.13434 0.00002 0.00160 0.00038 0.00198 3.13633 D64 3.13176 0.00001 0.00310 -0.00168 0.00142 3.13318 D65 -0.01092 0.00002 0.00297 -0.00125 0.00172 -0.00921 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.045993 0.001800 NO RMS Displacement 0.007435 0.001200 NO Predicted change in Energy=-1.972004D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004037 0.078034 0.011216 2 6 0 -0.004969 -0.018458 1.518622 3 6 0 1.131442 -0.083528 2.212775 4 6 0 2.508138 -0.105282 1.602853 5 6 0 2.485964 -0.391633 0.084221 6 6 0 1.376289 0.442329 -0.563691 7 1 0 1.375593 0.299482 -1.647228 8 1 0 1.568668 1.505353 -0.383130 9 1 0 2.207847 -1.449308 -0.032649 10 6 0 3.863280 -0.232513 -0.533772 11 6 0 4.886795 -1.261505 -0.122358 12 1 0 4.535517 -2.273172 -0.352163 13 1 0 5.836138 -1.105854 -0.636164 14 1 0 5.078923 -1.232723 0.954152 15 6 0 4.178211 0.738564 -1.389880 16 1 0 3.465695 1.487192 -1.710975 17 1 0 5.177637 0.816046 -1.802862 18 1 0 3.011573 0.854400 1.781351 19 1 0 3.113216 -0.856768 2.119049 20 1 0 1.084083 -0.132311 3.298049 21 6 0 -1.356470 -0.042680 2.176827 22 1 0 -1.916942 0.873446 1.960554 23 1 0 -1.961346 -0.874753 1.799164 24 1 0 -1.277598 -0.146332 3.260262 25 1 0 -0.341865 -0.876024 -0.410046 26 1 0 -0.738146 0.819518 -0.306562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510518 0.000000 3 C 2.478710 1.333233 0.000000 4 C 2.972782 2.516017 1.505912 0.000000 5 C 2.527029 2.898536 2.541732 1.545553 0.000000 6 C 1.531765 2.540911 2.836414 2.504970 1.531881 7 H 2.163479 3.468378 3.886635 3.465476 2.169903 8 H 2.154255 2.900861 3.074806 2.724129 2.158333 9 H 2.681693 3.057831 2.840059 2.138095 1.099857 10 C 3.909886 4.384232 3.876682 2.533331 1.517971 11 C 5.064931 5.307291 4.576370 3.157723 2.561902 12 H 5.118058 5.403664 4.791783 3.554166 2.816254 13 H 5.986158 6.320131 5.594262 4.133996 3.500390 14 H 5.325568 5.257283 4.299697 2.881123 2.861407 15 C 4.452314 5.150870 4.789339 3.529543 2.512771 16 H 4.115184 4.974212 4.828221 3.799256 2.777154 17 H 5.531878 6.211929 5.771159 4.424247 3.502096 18 H 3.575107 3.151259 2.144931 1.098315 2.170049 19 H 3.870892 3.284258 2.129346 1.094216 2.179524 20 H 3.466123 2.089343 1.087401 2.214126 3.515851 21 C 2.560356 1.503455 2.488507 3.907501 4.389199 22 H 2.850045 2.155560 3.205005 4.546118 4.950417 23 H 2.822640 2.153916 3.219075 4.539484 4.790929 24 H 3.499889 2.160843 2.627669 4.132854 4.930700 25 H 1.098789 2.137447 3.110928 3.573279 2.911280 26 H 1.096183 2.138001 3.264645 3.878077 3.466191 6 7 8 9 10 6 C 0.000000 7 H 1.092913 0.000000 8 H 1.095276 1.757654 0.000000 9 H 2.133492 2.521464 3.043256 0.000000 10 C 2.577097 2.776939 2.882380 2.114752 0.000000 11 C 3.927019 4.134060 4.328218 2.687021 1.508532 12 H 4.171260 4.275612 4.804206 2.489756 2.156194 13 H 4.721480 4.784734 5.009364 3.694142 2.159948 14 H 4.338104 4.778021 4.648363 3.043644 2.166132 15 C 2.936173 2.848454 2.900212 3.242097 1.332325 16 H 2.602617 2.404838 2.315646 3.608600 2.121618 17 H 4.015651 3.840131 3.938964 4.133417 2.106561 18 H 2.888456 3.839208 2.681547 3.040336 2.695660 19 H 3.449879 4.305937 3.771757 2.408444 2.826616 20 H 3.915179 4.972644 4.058059 3.753781 4.734642 21 C 3.900468 4.712180 4.184043 4.423205 5.884657 22 H 4.171696 4.917958 4.247544 5.136334 6.391852 23 H 4.296231 4.938786 4.784173 4.589970 6.307245 24 H 4.691722 5.596573 4.909541 4.968836 6.389894 25 H 2.171110 2.421176 3.053164 2.640476 4.255898 26 H 2.163151 2.556504 2.407825 3.728468 4.725623 11 12 13 14 15 11 C 0.000000 12 H 1.095297 0.000000 13 H 1.090630 1.770566 0.000000 14 H 1.093900 1.756213 1.765948 0.000000 15 C 2.471634 3.205475 2.592042 3.192450 0.000000 16 H 3.478298 4.138988 3.673976 4.135618 1.082232 17 H 2.687917 3.472767 2.342756 3.436324 1.084163 18 H 3.408463 4.081175 4.202991 3.051930 3.381001 19 H 2.886746 3.183713 3.881694 2.315671 3.998985 20 H 5.237832 5.460744 6.245625 4.760621 5.684077 21 C 6.763886 6.788696 7.795952 6.657734 6.630569 22 H 7.428820 7.542154 8.412539 7.375020 6.956615 23 H 7.123121 6.985199 8.172208 7.099829 7.104010 24 H 7.119373 7.166963 8.167499 6.848631 7.223068 25 H 5.250738 5.073877 6.186410 5.601180 4.898781 26 H 6.000379 6.113781 6.858345 6.295982 5.034948 16 17 18 19 20 16 H 0.000000 17 H 1.841093 0.000000 18 H 3.578127 4.188065 0.000000 19 H 4.504162 4.737249 1.747131 0.000000 20 H 5.777991 6.608771 2.643707 2.456066 0.000000 21 C 6.380344 7.698694 4.476712 4.543586 2.687279 22 H 6.544432 8.031167 4.931808 5.321771 3.436071 23 H 6.881325 8.173033 5.264998 5.084666 3.474552 24 H 7.062607 8.260233 4.646033 4.591986 2.362024 25 H 4.666339 5.938682 4.363729 4.281855 4.041831 26 H 4.482237 6.102083 4.291968 4.850414 4.149664 21 22 23 24 25 21 C 0.000000 22 H 1.095532 0.000000 23 H 1.095833 1.756195 0.000000 24 H 1.091236 1.771425 1.770004 0.000000 25 H 2.900999 3.340846 2.739220 3.857357 0.000000 26 H 2.700543 2.555833 2.966624 3.734448 1.744307 26 26 H 0.000000 Stoichiometry C10H16 Framework group C1[X(C10H16)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.520714 1.179773 0.414392 2 6 0 2.161991 -0.122828 -0.002334 3 6 0 1.425197 -1.151110 -0.423382 4 6 0 -0.078878 -1.154078 -0.497682 5 6 0 -0.719296 0.017762 0.280385 6 6 0 0.058251 1.301959 -0.024443 7 1 0 -0.408732 2.156841 0.471099 8 1 0 0.023550 1.500420 -1.101030 9 1 0 -0.579796 -0.200550 1.349293 10 6 0 -2.216691 0.093020 0.042937 11 6 0 -3.028085 -1.037816 0.624761 12 1 0 -2.867607 -1.115965 1.705416 13 1 0 -4.094710 -0.893854 0.448520 14 1 0 -2.743827 -2.002521 0.194462 15 6 0 -2.806909 1.081702 -0.627317 16 1 0 -2.254858 1.910901 -1.050276 17 1 0 -3.880681 1.091448 -0.776745 18 1 0 -0.401689 -1.109444 -1.546537 19 1 0 -0.451309 -2.108896 -0.114371 20 1 0 1.925055 -2.065674 -0.733473 21 6 0 3.661045 -0.187965 0.092371 22 1 0 4.129968 0.563423 -0.552390 23 1 0 3.998660 0.022832 1.113365 24 1 0 4.042797 -1.169236 -0.194282 25 1 0 1.598592 1.283479 1.505499 26 1 0 2.100564 2.014283 0.003316 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0685403 0.7365882 0.6434082 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 386 symmetry adapted cartesian basis functions of A symmetry. There are 366 symmetry adapted basis functions of A symmetry. 366 basis functions, 548 primitive gaussians, 386 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 528.1228931268 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 366 RedAO= T EigKep= 3.13D-06 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Initial guess from the checkpoint file: "/scratch/webmo-13362/672872/Gau-5492.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000394 -0.000053 0.000010 Ang= -0.05 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. SCF Done: E(RB3LYP) = -390.792259023 A.U. after 9 cycles NFock= 9 Conv=0.29D-08 -V/T= 2.0049 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 0.000019374 0.000035290 -0.000054802 2 6 0.000019699 0.000007336 0.000067111 3 6 -0.000016597 0.000010545 -0.000026442 4 6 -0.000018057 -0.000008401 0.000057362 5 6 -0.000073948 -0.000077761 -0.000069277 6 6 -0.000074562 0.000035767 -0.000022770 7 1 0.000022585 -0.000009661 0.000026304 8 1 -0.000012281 -0.000017221 -0.000008082 9 1 0.000010954 0.000040814 0.000038902 10 6 0.000107597 -0.000039242 -0.000087893 11 6 0.000003158 -0.000051573 -0.000086677 12 1 -0.000017147 0.000036287 0.000068782 13 1 -0.000012550 0.000008485 0.000005238 14 1 -0.000009796 0.000011697 0.000045301 15 6 -0.000000272 0.000042642 0.000038798 16 1 -0.000002238 -0.000006421 0.000018703 17 1 0.000003956 0.000003634 -0.000007400 18 1 0.000014177 -0.000012763 0.000014996 19 1 0.000031145 0.000022464 -0.000003667 20 1 0.000012169 -0.000006203 0.000005109 21 6 0.000011198 -0.000000469 0.000040865 22 1 -0.000002850 -0.000017078 -0.000028924 23 1 -0.000019507 0.000020228 -0.000008506 24 1 0.000021485 -0.000000708 -0.000017096 25 1 0.000000840 0.000010692 -0.000020065 26 1 -0.000018530 -0.000038381 0.000014130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107597 RMS 0.000035120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000083186 RMS 0.000021451 Search for a local minimum. Step number 7 out of a maximum of 149 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= -3.04D-06 DEPred=-1.97D-06 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 4.79D-02 DXNew= 8.4853D-01 1.4384D-01 Trust test= 1.54D+00 RLast= 4.79D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00103 0.00358 0.00511 0.00576 0.00649 Eigenvalues --- 0.01102 0.01211 0.01246 0.01665 0.02798 Eigenvalues --- 0.02857 0.02896 0.03133 0.03986 0.04052 Eigenvalues --- 0.04926 0.05335 0.05558 0.05703 0.06130 Eigenvalues --- 0.06945 0.07021 0.07180 0.07570 0.08054 Eigenvalues --- 0.08367 0.09496 0.09571 0.10232 0.11968 Eigenvalues --- 0.15157 0.15757 0.15977 0.16000 0.16000 Eigenvalues --- 0.16003 0.16007 0.16048 0.16099 0.16512 Eigenvalues --- 0.18741 0.20158 0.23127 0.24999 0.25554 Eigenvalues --- 0.26179 0.27570 0.28135 0.28507 0.30968 Eigenvalues --- 0.31146 0.31319 0.31545 0.31684 0.31938 Eigenvalues --- 0.31984 0.32032 0.32051 0.32079 0.32140 Eigenvalues --- 0.32214 0.32222 0.32241 0.32278 0.32601 Eigenvalues --- 0.32759 0.33259 0.33402 0.34261 0.34431 Eigenvalues --- 0.54485 0.57325 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-1.26516468D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.28544 0.10349 -0.89238 0.42883 0.16929 RFO-DIIS coefs: -0.09467 Iteration 1 RMS(Cart)= 0.00252286 RMS(Int)= 0.00000920 Iteration 2 RMS(Cart)= 0.00000943 RMS(Int)= 0.00000140 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85447 0.00005 0.00036 -0.00013 0.00022 2.85469 R2 2.89462 -0.00002 0.00029 -0.00025 0.00004 2.89465 R3 2.07641 -0.00000 -0.00023 0.00022 -0.00001 2.07640 R4 2.07149 -0.00002 -0.00044 0.00034 -0.00010 2.07139 R5 2.51945 -0.00001 -0.00002 -0.00003 -0.00006 2.51939 R6 2.84112 -0.00002 -0.00010 0.00008 -0.00002 2.84110 R7 2.84576 -0.00002 0.00017 -0.00017 0.00001 2.84577 R8 2.05489 0.00000 -0.00019 0.00019 0.00000 2.05489 R9 2.92067 0.00005 -0.00042 0.00038 -0.00004 2.92064 R10 2.07552 -0.00000 -0.00024 0.00025 0.00001 2.07553 R11 2.06777 0.00000 -0.00026 0.00029 0.00003 2.06779 R12 2.89484 0.00005 0.00033 -0.00021 0.00012 2.89496 R13 2.07843 -0.00005 -0.00024 0.00010 -0.00014 2.07829 R14 2.86855 0.00007 0.00019 0.00004 0.00023 2.86878 R15 2.06531 -0.00003 -0.00050 0.00044 -0.00007 2.06524 R16 2.06977 -0.00002 -0.00021 0.00014 -0.00006 2.06971 R17 2.85071 -0.00002 -0.00008 0.00001 -0.00007 2.85064 R18 2.51773 -0.00000 0.00007 -0.00012 -0.00005 2.51768 R19 2.06981 -0.00004 -0.00038 0.00021 -0.00018 2.06964 R20 2.06099 -0.00001 -0.00010 0.00007 -0.00004 2.06096 R21 2.06717 0.00004 -0.00005 0.00025 0.00020 2.06737 R22 2.04512 -0.00001 -0.00015 0.00013 -0.00001 2.04511 R23 2.04877 0.00001 -0.00009 0.00011 0.00002 2.04879 R24 2.07026 -0.00001 -0.00033 0.00030 -0.00003 2.07023 R25 2.07082 -0.00000 -0.00024 0.00024 0.00000 2.07083 R26 2.06214 -0.00002 -0.00015 0.00011 -0.00004 2.06210 A1 1.97696 -0.00002 -0.00027 0.00016 -0.00012 1.97683 A2 1.90208 0.00001 0.00021 -0.00012 0.00010 1.90218 A3 1.90548 -0.00001 0.00046 -0.00045 0.00001 1.90549 A4 1.92264 -0.00000 -0.00050 0.00025 -0.00026 1.92238 A5 1.91440 0.00003 0.00023 0.00012 0.00035 1.91475 A6 1.83697 -0.00002 -0.00009 0.00001 -0.00008 1.83689 A7 2.11486 0.00002 0.00008 -0.00005 0.00003 2.11489 A8 2.03005 -0.00001 -0.00003 0.00001 -0.00001 2.03004 A9 2.13826 -0.00001 -0.00005 0.00003 -0.00001 2.13825 A10 2.17616 0.00001 0.00001 -0.00000 0.00001 2.17617 A11 2.07682 0.00001 0.00025 -0.00012 0.00012 2.07694 A12 2.03018 -0.00002 -0.00025 0.00013 -0.00013 2.03005 A13 1.96874 -0.00002 0.00010 -0.00013 -0.00003 1.96871 A14 1.91834 0.00001 -0.00033 0.00018 -0.00015 1.91819 A15 1.90116 0.00002 0.00013 0.00013 0.00025 1.90141 A16 1.90514 0.00001 0.00033 -0.00013 0.00020 1.90535 A17 1.92221 0.00000 0.00006 -0.00006 -0.00000 1.92221 A18 1.84414 -0.00002 -0.00032 0.00003 -0.00029 1.84385 A19 1.90193 0.00001 0.00036 -0.00013 0.00023 1.90216 A20 1.86106 -0.00000 -0.00015 -0.00006 -0.00021 1.86085 A21 1.94721 -0.00005 -0.00017 -0.00010 -0.00028 1.94693 A22 1.87068 -0.00001 -0.00009 0.00003 -0.00006 1.87062 A23 2.01308 0.00004 0.00018 0.00012 0.00030 2.01338 A24 1.86187 0.00000 -0.00017 0.00015 -0.00003 1.86184 A25 1.93985 -0.00001 -0.00024 -0.00008 -0.00032 1.93953 A26 1.91819 0.00002 0.00002 0.00016 0.00018 1.91837 A27 1.90319 -0.00000 -0.00009 0.00014 0.00005 1.90324 A28 1.92690 -0.00001 -0.00001 -0.00023 -0.00024 1.92667 A29 1.90860 0.00001 0.00031 -0.00010 0.00021 1.90881 A30 1.86545 -0.00000 0.00002 0.00012 0.00014 1.86559 A31 2.01871 -0.00008 -0.00020 -0.00013 -0.00033 2.01838 A32 2.15613 -0.00000 -0.00000 -0.00007 -0.00007 2.15606 A33 2.10834 0.00008 0.00021 0.00019 0.00040 2.10875 A34 1.93394 0.00000 0.00073 -0.00035 0.00038 1.93432 A35 1.94417 0.00001 -0.00009 0.00017 0.00008 1.94424 A36 1.94938 -0.00004 -0.00059 -0.00004 -0.00064 1.94875 A37 1.88825 0.00003 0.00022 0.00027 0.00049 1.88874 A38 1.86200 -0.00001 -0.00018 -0.00007 -0.00024 1.86176 A39 1.88282 0.00002 -0.00009 0.00003 -0.00007 1.88275 A40 2.14029 -0.00002 -0.00005 -0.00013 -0.00018 2.14011 A41 2.11152 0.00002 0.00015 -0.00001 0.00014 2.11167 A42 2.03137 0.00001 -0.00010 0.00014 0.00004 2.03141 A43 1.93905 -0.00001 0.00005 -0.00019 -0.00014 1.93892 A44 1.93643 0.00002 0.00011 0.00005 0.00017 1.93660 A45 1.95112 -0.00003 -0.00018 0.00007 -0.00011 1.95101 A46 1.85932 -0.00002 -0.00007 -0.00016 -0.00023 1.85909 A47 1.88853 0.00003 0.00005 0.00015 0.00019 1.88872 A48 1.88593 0.00001 0.00004 0.00008 0.00012 1.88605 D1 -0.25246 -0.00001 -0.00130 0.00039 -0.00091 -0.25337 D2 2.89393 -0.00000 -0.00134 0.00028 -0.00106 2.89286 D3 1.89431 -0.00001 -0.00199 0.00074 -0.00126 1.89305 D4 -1.24250 -0.00001 -0.00203 0.00063 -0.00141 -1.24390 D5 -2.39110 -0.00003 -0.00174 0.00045 -0.00129 -2.39239 D6 0.75528 -0.00002 -0.00178 0.00034 -0.00144 0.75384 D7 0.80305 -0.00000 0.00077 -0.00009 0.00068 0.80372 D8 2.94142 -0.00001 0.00061 -0.00033 0.00028 2.94169 D9 -1.30227 -0.00000 0.00060 -0.00001 0.00059 -1.30168 D10 -1.33232 -0.00001 0.00106 -0.00024 0.00083 -1.33149 D11 0.80605 -0.00001 0.00091 -0.00048 0.00043 0.80648 D12 2.84555 -0.00001 0.00090 -0.00016 0.00074 2.84629 D13 2.93673 -0.00000 0.00133 -0.00047 0.00087 2.93760 D14 -1.20808 -0.00001 0.00118 -0.00071 0.00047 -1.20761 D15 0.83142 -0.00000 0.00116 -0.00039 0.00078 0.83219 D16 -0.02898 -0.00000 0.00057 -0.00025 0.00031 -0.02866 D17 3.12066 0.00001 0.00062 -0.00052 0.00010 3.12077 D18 3.10753 -0.00001 0.00061 -0.00014 0.00048 3.10800 D19 -0.02602 0.00000 0.00066 -0.00040 0.00026 -0.02576 D20 -1.06258 0.00001 0.00056 -0.00003 0.00053 -1.06205 D21 1.00238 -0.00001 0.00058 -0.00032 0.00026 1.00265 D22 3.10893 0.00000 0.00059 -0.00014 0.00046 3.10938 D23 2.08387 0.00001 0.00052 -0.00015 0.00038 2.08425 D24 -2.13435 -0.00001 0.00054 -0.00043 0.00011 -2.13424 D25 -0.02781 0.00000 0.00055 -0.00025 0.00030 -0.02750 D26 -0.24556 0.00001 0.00052 -0.00015 0.00037 -0.24519 D27 1.88488 0.00001 0.00078 -0.00028 0.00050 1.88538 D28 -2.38550 0.00001 0.00029 -0.00007 0.00021 -2.38528 D29 2.88818 -0.00000 0.00048 0.00011 0.00058 2.88876 D30 -1.26457 0.00000 0.00074 -0.00002 0.00071 -1.26385 D31 0.74824 -0.00000 0.00024 0.00018 0.00042 0.74867 D32 0.77178 -0.00001 -0.00070 0.00039 -0.00031 0.77147 D33 -1.24208 -0.00000 -0.00069 0.00045 -0.00024 -1.24233 D34 3.01457 0.00002 -0.00030 0.00036 0.00006 3.01463 D35 -1.36608 -0.00001 -0.00058 0.00034 -0.00024 -1.36632 D36 2.90325 -0.00001 -0.00058 0.00040 -0.00018 2.90307 D37 0.87672 0.00001 -0.00019 0.00031 0.00012 0.87684 D38 2.89988 0.00001 -0.00042 0.00041 -0.00001 2.89988 D39 0.88602 0.00001 -0.00042 0.00048 0.00006 0.88608 D40 -1.14051 0.00003 -0.00003 0.00039 0.00036 -1.14014 D41 -1.06265 -0.00001 0.00003 -0.00021 -0.00018 -1.06283 D42 3.08721 -0.00002 0.00017 -0.00020 -0.00002 3.08719 D43 1.03948 -0.00001 -0.00003 -0.00015 -0.00018 1.03929 D44 0.94500 -0.00001 -0.00001 -0.00033 -0.00034 0.94466 D45 -1.18832 -0.00001 0.00013 -0.00031 -0.00018 -1.18851 D46 3.04712 -0.00001 -0.00007 -0.00027 -0.00034 3.04678 D47 3.01509 0.00002 -0.00018 -0.00006 -0.00024 3.01485 D48 0.88176 0.00001 -0.00004 -0.00004 -0.00008 0.88168 D49 -1.16598 0.00002 -0.00025 0.00001 -0.00024 -1.16622 D50 1.19131 -0.00002 -0.00209 -0.00017 -0.00226 1.18904 D51 -1.95404 0.00000 -0.00056 0.00034 -0.00022 -1.95426 D52 -2.90970 -0.00001 -0.00159 -0.00035 -0.00194 -2.91164 D53 0.22813 0.00001 -0.00006 0.00016 0.00011 0.22824 D54 -0.83473 0.00001 -0.00171 -0.00014 -0.00185 -0.83658 D55 2.30311 0.00003 -0.00018 0.00037 0.00019 2.30330 D56 0.99860 -0.00004 -0.00777 -0.00021 -0.00799 0.99061 D57 3.10166 0.00001 -0.00705 0.00001 -0.00705 3.09462 D58 -1.07479 0.00001 -0.00765 0.00013 -0.00752 -1.08230 D59 -2.13935 -0.00006 -0.00927 -0.00071 -0.00997 -2.14932 D60 -0.03629 -0.00001 -0.00855 -0.00049 -0.00903 -0.04532 D61 2.07045 -0.00002 -0.00914 -0.00036 -0.00950 2.06095 D62 -0.00447 -0.00000 -0.00042 0.00022 -0.00019 -0.00466 D63 3.13633 -0.00001 0.00026 -0.00076 -0.00050 3.13583 D64 3.13318 0.00002 0.00120 0.00076 0.00195 3.13514 D65 -0.00921 0.00001 0.00187 -0.00023 0.00165 -0.00756 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.018034 0.001800 NO RMS Displacement 0.002523 0.001200 NO Predicted change in Energy=-5.361506D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003855 0.077988 0.010895 2 6 0 -0.004859 -0.018962 1.518392 3 6 0 1.131631 -0.084819 2.212285 4 6 0 2.508215 -0.106703 1.602105 5 6 0 2.485591 -0.391658 0.083236 6 6 0 1.375950 0.443016 -0.563971 7 1 0 1.375355 0.300854 -1.647563 8 1 0 1.568223 1.505882 -0.382576 9 1 0 2.207171 -1.449102 -0.034297 10 6 0 3.863145 -0.232634 -0.534551 11 6 0 4.886591 -1.260950 -0.121414 12 1 0 4.532536 -2.273464 -0.342620 13 1 0 5.833999 -1.110123 -0.640163 14 1 0 5.083313 -1.225252 0.954165 15 6 0 4.178477 0.738977 -1.389863 16 1 0 3.466076 1.487929 -1.710432 17 1 0 5.178046 0.816813 -1.802454 18 1 0 3.012079 0.852576 1.781588 19 1 0 3.113280 -0.858794 2.117463 20 1 0 1.084592 -0.134006 3.297556 21 6 0 -1.356220 -0.042491 2.176887 22 1 0 -1.916221 0.873878 1.960495 23 1 0 -1.961770 -0.874162 1.799412 24 1 0 -1.277044 -0.146064 3.260288 25 1 0 -0.341385 -0.876159 -0.410694 26 1 0 -0.738916 0.818948 -0.306554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510637 0.000000 3 C 2.478811 1.333204 0.000000 4 C 2.972857 2.515998 1.505916 0.000000 5 C 2.526819 2.898433 2.541694 1.545534 0.000000 6 C 1.531784 2.540924 2.836530 2.505215 1.531947 7 H 2.163600 3.468507 3.886717 3.465518 2.169761 8 H 2.154286 2.900588 3.074775 2.724513 2.158518 9 H 2.681166 3.057650 2.839928 2.137867 1.099781 10 C 3.910002 4.384254 3.876612 2.533178 1.518092 11 C 5.064718 5.306390 4.574840 3.155864 2.561708 12 H 5.115003 5.397601 4.783709 3.546081 2.812922 13 H 5.985488 6.319988 5.594638 4.134665 3.500190 14 H 5.328141 5.259560 4.301075 2.881337 2.863836 15 C 4.452696 5.150992 4.789299 3.529422 2.512811 16 H 4.115565 4.974276 4.828135 3.799112 2.776949 17 H 5.532301 6.212008 5.771010 4.424015 3.502220 18 H 3.575577 3.151311 2.144830 1.098321 2.170186 19 H 3.870881 3.284356 2.129546 1.094230 2.179516 20 H 3.466277 2.089393 1.087403 2.214047 3.515827 21 C 2.560438 1.503445 2.488463 3.907475 4.389170 22 H 2.849749 2.155441 3.204980 4.545945 4.949912 23 H 2.822953 2.154029 3.219108 4.539679 4.791356 24 H 3.499922 2.160743 2.627503 4.132712 4.930659 25 H 1.098783 2.137618 3.110629 3.572624 2.910412 26 H 1.096132 2.138075 3.265011 3.878617 3.466259 6 7 8 9 10 6 C 0.000000 7 H 1.092877 0.000000 8 H 1.095242 1.757692 0.000000 9 H 2.133447 2.521288 3.043268 0.000000 10 C 2.577499 2.777139 2.883088 2.114780 0.000000 11 C 3.927334 4.134869 4.328409 2.687430 1.508495 12 H 4.170407 4.277591 4.803354 2.486354 2.156365 13 H 4.721466 4.783850 5.010656 3.692676 2.159955 14 H 4.339630 4.779847 4.647776 3.049484 2.165728 15 C 2.936639 2.848834 2.901068 3.242113 1.332300 16 H 2.602852 2.405039 2.316327 3.608382 2.121485 17 H 4.016154 3.840659 3.939758 4.133624 2.106629 18 H 2.888997 3.839575 2.682374 3.040236 2.695643 19 H 3.450089 4.305878 3.772146 2.408229 2.826225 20 H 3.915257 4.972711 4.057894 3.753786 4.734461 21 C 3.900357 4.712304 4.183381 4.423308 5.884711 22 H 4.170967 4.917408 4.246264 5.135932 6.391454 23 H 4.296617 4.939504 4.783987 4.590547 6.307818 24 H 4.691519 5.596602 4.908658 4.969100 6.389822 25 H 2.170935 2.421239 3.053115 2.639143 4.255294 26 H 2.163388 2.556730 2.408433 3.727950 4.726179 11 12 13 14 15 11 C 0.000000 12 H 1.095204 0.000000 13 H 1.090611 1.770791 0.000000 14 H 1.094004 1.756063 1.765975 0.000000 15 C 2.471861 3.208875 2.592677 3.189262 0.000000 16 H 3.478388 4.142020 3.674562 4.132419 1.082224 17 H 2.688483 3.478162 2.343987 3.431903 1.084172 18 H 3.406201 4.073841 4.204795 3.048279 3.381048 19 H 2.884255 3.172946 3.882007 2.317020 3.998606 20 H 5.235891 5.451283 6.246223 4.761519 5.683847 21 C 6.763100 6.782523 7.795824 6.660447 6.630632 22 H 7.427657 7.536350 8.412229 7.376484 6.956180 23 H 7.123147 6.980140 8.171978 7.104287 7.104669 24 H 7.118235 7.159469 8.167610 6.851057 7.222874 25 H 5.250093 5.070720 6.184073 5.604645 4.898631 26 H 6.000549 6.111671 6.858267 6.298136 5.035942 16 17 18 19 20 16 H 0.000000 17 H 1.841116 0.000000 18 H 3.578267 4.187846 0.000000 19 H 4.503816 4.736736 1.746952 0.000000 20 H 5.777724 6.608368 2.643238 2.456321 0.000000 21 C 6.380281 7.698714 4.476544 4.543822 2.687348 22 H 6.543844 8.030671 4.931592 5.321905 3.436342 23 H 6.881860 8.173727 5.265084 5.085030 3.474563 24 H 7.062236 8.259944 4.645472 4.592274 2.361961 25 H 4.666368 5.938625 4.363524 4.280957 4.041698 26 H 4.483343 6.103127 4.293184 4.850783 4.150051 21 22 23 24 25 21 C 0.000000 22 H 1.095517 0.000000 23 H 1.095835 1.756036 0.000000 24 H 1.091216 1.771522 1.770066 0.000000 25 H 2.901805 3.341448 2.740479 3.858057 0.000000 26 H 2.700116 2.555108 2.965989 3.734058 1.744209 26 26 H 0.000000 Stoichiometry C10H16 Framework group C1[X(C10H16)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.520904 1.179746 0.414689 2 6 0 2.161824 -0.123069 -0.002347 3 6 0 1.424706 -1.151274 -0.422924 4 6 0 -0.079395 -1.153954 -0.496775 5 6 0 -0.719273 0.018502 0.280772 6 6 0 0.058582 1.302476 -0.024532 7 1 0 -0.408374 2.157448 0.470802 8 1 0 0.024172 1.500662 -1.101144 9 1 0 -0.579617 -0.199500 1.349645 10 6 0 -2.216832 0.093609 0.043541 11 6 0 -3.027347 -1.038597 0.623827 12 1 0 -2.860610 -1.123745 1.702911 13 1 0 -4.094623 -0.891570 0.454308 14 1 0 -2.747324 -2.001299 0.186064 15 6 0 -2.807109 1.081985 -0.627061 16 1 0 -2.254954 1.910986 -1.050254 17 1 0 -3.880846 1.091588 -0.776813 18 1 0 -0.402352 -1.110018 -1.545621 19 1 0 -0.452181 -2.108449 -0.112968 20 1 0 1.924174 -2.066001 -0.733167 21 6 0 3.660927 -0.188316 0.091349 22 1 0 4.129319 0.563349 -0.553451 23 1 0 3.999411 0.022295 1.112096 24 1 0 4.042320 -1.169531 -0.195895 25 1 0 1.598201 1.282990 1.505877 26 1 0 2.101362 2.014141 0.004373 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0681611 0.7367195 0.6434290 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 386 symmetry adapted cartesian basis functions of A symmetry. There are 366 symmetry adapted basis functions of A symmetry. 366 basis functions, 548 primitive gaussians, 386 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 528.1296623318 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 366 RedAO= T EigKep= 3.13D-06 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Initial guess from the checkpoint file: "/scratch/webmo-13362/672872/Gau-5492.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000129 -0.000050 0.000024 Ang= -0.02 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) = -390.792259886 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0049 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 0.000047724 0.000004939 -0.000022855 2 6 -0.000015590 0.000001880 0.000002109 3 6 0.000035471 0.000006348 -0.000009244 4 6 -0.000031136 0.000010233 0.000072311 5 6 -0.000007705 -0.000025836 -0.000073043 6 6 -0.000043841 -0.000009174 0.000023047 7 1 0.000003279 -0.000000446 0.000002836 8 1 0.000000880 -0.000001334 -0.000007081 9 1 -0.000000733 0.000002827 0.000014605 10 6 0.000027998 0.000007223 0.000023605 11 6 0.000006585 -0.000018176 -0.000023271 12 1 -0.000005128 0.000002654 0.000013235 13 1 -0.000002669 0.000001718 0.000003130 14 1 0.000000024 0.000004429 -0.000001627 15 6 0.000002201 0.000021052 0.000005170 16 1 -0.000006612 -0.000009375 -0.000003473 17 1 0.000000953 -0.000005100 -0.000006861 18 1 0.000009674 -0.000000518 -0.000007379 19 1 -0.000000157 0.000006872 -0.000005514 20 1 -0.000003735 -0.000001268 0.000004692 21 6 0.000010533 -0.000005973 0.000014880 22 1 -0.000003805 -0.000000037 -0.000008141 23 1 -0.000003637 0.000005601 -0.000003961 24 1 0.000004137 0.000000331 -0.000006778 25 1 -0.000011216 0.000003085 -0.000004050 26 1 -0.000013496 -0.000001954 0.000003659 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073043 RMS 0.000017575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047565 RMS 0.000007179 Search for a local minimum. Step number 8 out of a maximum of 149 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= -8.63D-07 DEPred=-5.36D-07 R= 1.61D+00 Trust test= 1.61D+00 RLast= 2.19D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00104 0.00312 0.00502 0.00579 0.00650 Eigenvalues --- 0.01104 0.01231 0.01325 0.01660 0.02808 Eigenvalues --- 0.02890 0.02915 0.03138 0.03990 0.04052 Eigenvalues --- 0.04930 0.05337 0.05458 0.05704 0.06128 Eigenvalues --- 0.06926 0.07022 0.07174 0.07214 0.08028 Eigenvalues --- 0.08254 0.09504 0.09565 0.10076 0.11976 Eigenvalues --- 0.15115 0.15791 0.15901 0.15983 0.16000 Eigenvalues --- 0.16001 0.16004 0.16018 0.16098 0.16193 Eigenvalues --- 0.18729 0.20016 0.23126 0.24750 0.25001 Eigenvalues --- 0.26212 0.27592 0.28170 0.28283 0.30794 Eigenvalues --- 0.31053 0.31236 0.31484 0.31696 0.31922 Eigenvalues --- 0.31950 0.32027 0.32047 0.32053 0.32134 Eigenvalues --- 0.32208 0.32214 0.32224 0.32256 0.32352 Eigenvalues --- 0.32766 0.32864 0.33415 0.34221 0.34543 Eigenvalues --- 0.54549 0.57618 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-1.05070068D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.92622 0.29547 -0.26774 -0.06767 0.12119 RFO-DIIS coefs: 0.01308 -0.02056 Iteration 1 RMS(Cart)= 0.00038861 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85469 0.00001 0.00011 -0.00008 0.00004 2.85473 R2 2.89465 -0.00003 0.00004 -0.00015 -0.00011 2.89454 R3 2.07640 0.00000 -0.00005 0.00005 0.00001 2.07641 R4 2.07139 0.00001 -0.00011 0.00013 0.00002 2.07141 R5 2.51939 0.00001 -0.00004 0.00006 0.00002 2.51941 R6 2.84110 -0.00001 -0.00003 0.00000 -0.00003 2.84107 R7 2.84577 -0.00002 -0.00001 -0.00007 -0.00008 2.84569 R8 2.05489 0.00000 -0.00004 0.00006 0.00002 2.05491 R9 2.92064 0.00005 0.00005 0.00011 0.00016 2.92080 R10 2.07553 0.00000 -0.00005 0.00006 0.00001 2.07554 R11 2.06779 -0.00001 -0.00007 0.00006 -0.00001 2.06778 R12 2.89496 0.00001 0.00001 0.00004 0.00005 2.89501 R13 2.07829 -0.00000 -0.00010 0.00008 -0.00002 2.07826 R14 2.86878 0.00002 0.00006 0.00002 0.00008 2.86886 R15 2.06524 -0.00000 -0.00010 0.00009 -0.00001 2.06523 R16 2.06971 -0.00000 -0.00007 0.00007 -0.00001 2.06970 R17 2.85064 0.00000 -0.00004 0.00004 0.00000 2.85065 R18 2.51768 0.00001 -0.00001 0.00002 0.00001 2.51769 R19 2.06964 -0.00000 -0.00009 0.00007 -0.00002 2.06961 R20 2.06096 -0.00000 -0.00006 0.00005 -0.00001 2.06094 R21 2.06737 -0.00000 -0.00001 0.00002 0.00002 2.06739 R22 2.04511 -0.00000 -0.00003 0.00003 -0.00000 2.04511 R23 2.04879 0.00000 -0.00002 0.00003 0.00001 2.04880 R24 2.07023 0.00000 -0.00007 0.00009 0.00001 2.07024 R25 2.07083 -0.00000 -0.00004 0.00005 0.00000 2.07083 R26 2.06210 -0.00001 -0.00006 0.00004 -0.00002 2.06208 A1 1.97683 -0.00000 -0.00001 0.00001 0.00001 1.97684 A2 1.90218 0.00000 0.00010 -0.00005 0.00004 1.90222 A3 1.90549 -0.00001 0.00000 -0.00008 -0.00008 1.90541 A4 1.92238 0.00000 -0.00008 0.00010 0.00002 1.92240 A5 1.91475 0.00001 0.00014 -0.00003 0.00011 1.91486 A6 1.83689 -0.00001 -0.00015 0.00005 -0.00010 1.83679 A7 2.11489 0.00001 0.00000 0.00003 0.00004 2.11492 A8 2.03004 -0.00001 -0.00000 -0.00002 -0.00003 2.03001 A9 2.13825 -0.00000 0.00000 -0.00001 -0.00001 2.13824 A10 2.17617 -0.00000 0.00003 -0.00002 0.00000 2.17617 A11 2.07694 -0.00000 0.00006 -0.00007 -0.00001 2.07693 A12 2.03005 0.00000 -0.00009 0.00009 0.00001 2.03006 A13 1.96871 -0.00001 -0.00005 0.00002 -0.00003 1.96868 A14 1.91819 0.00001 0.00002 0.00008 0.00010 1.91829 A15 1.90141 0.00001 0.00010 -0.00005 0.00005 1.90146 A16 1.90535 -0.00000 0.00010 -0.00011 -0.00002 1.90533 A17 1.92221 -0.00000 0.00004 -0.00008 -0.00004 1.92217 A18 1.84385 -0.00000 -0.00020 0.00015 -0.00005 1.84379 A19 1.90216 -0.00000 0.00006 -0.00008 -0.00002 1.90214 A20 1.86085 -0.00000 -0.00012 0.00002 -0.00010 1.86075 A21 1.94693 -0.00000 -0.00008 0.00002 -0.00006 1.94687 A22 1.87062 0.00000 0.00004 0.00000 0.00004 1.87066 A23 2.01338 0.00000 0.00000 0.00006 0.00006 2.01345 A24 1.86184 0.00000 0.00008 -0.00002 0.00006 1.86190 A25 1.93953 0.00000 -0.00009 0.00013 0.00003 1.93956 A26 1.91837 -0.00000 0.00014 -0.00012 0.00001 1.91838 A27 1.90324 0.00000 0.00007 -0.00004 0.00003 1.90327 A28 1.92667 -0.00000 -0.00014 0.00008 -0.00006 1.92660 A29 1.90881 -0.00000 0.00004 -0.00002 0.00002 1.90882 A30 1.86559 -0.00000 0.00000 -0.00003 -0.00003 1.86556 A31 2.01838 0.00001 -0.00013 0.00011 -0.00002 2.01836 A32 2.15606 -0.00002 -0.00005 -0.00001 -0.00006 2.15600 A33 2.10875 0.00001 0.00018 -0.00010 0.00008 2.10883 A34 1.93432 -0.00000 0.00012 -0.00010 0.00002 1.93434 A35 1.94424 0.00000 -0.00000 0.00004 0.00003 1.94428 A36 1.94875 -0.00001 -0.00020 0.00010 -0.00010 1.94865 A37 1.88874 0.00001 0.00020 -0.00007 0.00013 1.88887 A38 1.86176 -0.00000 -0.00019 0.00013 -0.00007 1.86169 A39 1.88275 0.00000 0.00009 -0.00010 -0.00001 1.88274 A40 2.14011 -0.00001 -0.00008 0.00002 -0.00007 2.14004 A41 2.11167 0.00000 0.00007 -0.00004 0.00003 2.11170 A42 2.03141 0.00000 0.00002 0.00002 0.00003 2.03144 A43 1.93892 -0.00000 -0.00003 -0.00001 -0.00004 1.93888 A44 1.93660 0.00000 0.00009 -0.00007 0.00002 1.93662 A45 1.95101 -0.00000 -0.00008 0.00006 -0.00002 1.95099 A46 1.85909 -0.00001 -0.00016 0.00007 -0.00009 1.85900 A47 1.88872 0.00001 0.00011 -0.00003 0.00008 1.88880 A48 1.88605 0.00000 0.00008 -0.00003 0.00005 1.88610 D1 -0.25337 0.00000 -0.00004 0.00020 0.00015 -0.25322 D2 2.89286 0.00000 -0.00022 0.00033 0.00011 2.89298 D3 1.89305 0.00001 -0.00009 0.00030 0.00021 1.89326 D4 -1.24390 0.00001 -0.00026 0.00043 0.00017 -1.24373 D5 -2.39239 -0.00000 -0.00022 0.00029 0.00007 -2.39232 D6 0.75384 -0.00000 -0.00039 0.00042 0.00003 0.75387 D7 0.80372 0.00000 0.00004 -0.00014 -0.00010 0.80362 D8 2.94169 0.00000 -0.00011 -0.00004 -0.00015 2.94154 D9 -1.30168 -0.00000 0.00001 -0.00017 -0.00016 -1.30185 D10 -1.33149 -0.00000 -0.00001 -0.00016 -0.00017 -1.33167 D11 0.80648 -0.00000 -0.00016 -0.00006 -0.00022 0.80626 D12 2.84629 -0.00000 -0.00004 -0.00019 -0.00024 2.84605 D13 2.93760 -0.00000 0.00014 -0.00027 -0.00013 2.93747 D14 -1.20761 -0.00000 -0.00001 -0.00017 -0.00018 -1.20779 D15 0.83219 -0.00000 0.00011 -0.00030 -0.00019 0.83200 D16 -0.02866 -0.00000 -0.00002 -0.00008 -0.00010 -0.02876 D17 3.12077 -0.00000 0.00009 -0.00006 0.00003 3.12079 D18 3.10800 -0.00000 0.00016 -0.00022 -0.00006 3.10794 D19 -0.02576 -0.00000 0.00027 -0.00020 0.00007 -0.02569 D20 -1.06205 0.00000 0.00027 -0.00026 0.00001 -1.06204 D21 1.00265 -0.00000 0.00010 -0.00022 -0.00012 1.00253 D22 3.10938 -0.00000 0.00021 -0.00026 -0.00005 3.10933 D23 2.08425 0.00000 0.00009 -0.00012 -0.00003 2.08422 D24 -2.13424 -0.00000 -0.00007 -0.00008 -0.00016 -2.13439 D25 -0.02750 -0.00000 0.00003 -0.00012 -0.00009 -0.02759 D26 -0.24519 -0.00000 0.00004 -0.00005 -0.00001 -0.24520 D27 1.88538 -0.00000 0.00014 -0.00012 0.00002 1.88540 D28 -2.38528 0.00000 -0.00004 0.00008 0.00004 -2.38524 D29 2.88876 -0.00000 -0.00006 -0.00007 -0.00013 2.88863 D30 -1.26385 -0.00001 0.00004 -0.00014 -0.00010 -1.26395 D31 0.74867 0.00000 -0.00014 0.00005 -0.00008 0.74858 D32 0.77147 -0.00000 0.00004 -0.00001 0.00003 0.77149 D33 -1.24233 0.00000 0.00003 0.00001 0.00004 -1.24229 D34 3.01463 -0.00000 0.00004 0.00001 0.00005 3.01468 D35 -1.36632 -0.00001 -0.00001 -0.00005 -0.00007 -1.36639 D36 2.90307 -0.00000 -0.00003 -0.00003 -0.00005 2.90301 D37 0.87684 -0.00000 -0.00002 -0.00003 -0.00004 0.87680 D38 2.89988 -0.00000 0.00016 -0.00013 0.00003 2.89991 D39 0.88608 0.00000 0.00014 -0.00010 0.00004 0.88613 D40 -1.14014 0.00000 0.00016 -0.00010 0.00006 -1.14009 D41 -1.06283 -0.00000 -0.00007 0.00008 0.00001 -1.06282 D42 3.08719 -0.00000 -0.00008 0.00010 0.00002 3.08721 D43 1.03929 0.00000 -0.00002 0.00010 0.00008 1.03937 D44 0.94466 -0.00001 -0.00016 0.00006 -0.00009 0.94457 D45 -1.18851 -0.00001 -0.00017 0.00008 -0.00009 -1.18859 D46 3.04678 -0.00000 -0.00011 0.00008 -0.00003 3.04675 D47 3.01485 0.00000 -0.00002 0.00008 0.00006 3.01491 D48 0.88168 0.00000 -0.00003 0.00009 0.00006 0.88175 D49 -1.16622 0.00000 0.00003 0.00009 0.00012 -1.16609 D50 1.18904 0.00001 0.00015 0.00017 0.00032 1.18936 D51 -1.95426 0.00000 0.00008 0.00011 0.00019 -1.95406 D52 -2.91164 0.00000 0.00017 0.00012 0.00030 -2.91134 D53 0.22824 -0.00000 0.00010 0.00007 0.00017 0.22841 D54 -0.83658 0.00001 0.00029 0.00015 0.00043 -0.83615 D55 2.30330 0.00000 0.00022 0.00009 0.00031 2.30361 D56 0.99061 -0.00001 -0.00147 -0.00005 -0.00153 0.98909 D57 3.09462 -0.00000 -0.00114 -0.00018 -0.00132 3.09329 D58 -1.08230 -0.00001 -0.00118 -0.00021 -0.00139 -1.08369 D59 -2.14932 -0.00001 -0.00141 0.00000 -0.00140 -2.15072 D60 -0.04532 0.00000 -0.00108 -0.00013 -0.00120 -0.04652 D61 2.06095 -0.00000 -0.00111 -0.00016 -0.00126 2.05968 D62 -0.00466 -0.00000 -0.00013 0.00012 -0.00001 -0.00467 D63 3.13583 0.00001 0.00012 0.00015 0.00027 3.13609 D64 3.13514 -0.00001 -0.00020 0.00006 -0.00014 3.13500 D65 -0.00756 0.00000 0.00005 0.00009 0.00013 -0.00743 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001976 0.001800 NO RMS Displacement 0.000389 0.001200 YES Predicted change in Energy=-4.672968D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003872 0.078025 0.010848 2 6 0 -0.004834 -0.018988 1.518361 3 6 0 1.131645 -0.084738 2.212299 4 6 0 2.508214 -0.106553 1.602187 5 6 0 2.485611 -0.391601 0.083248 6 6 0 1.375919 0.443023 -0.563998 7 1 0 1.375366 0.300762 -1.647571 8 1 0 1.568179 1.505908 -0.382725 9 1 0 2.207219 -1.449056 -0.034122 10 6 0 3.863241 -0.232562 -0.534465 11 6 0 4.886543 -1.261105 -0.121529 12 1 0 4.531742 -2.273597 -0.341574 13 1 0 5.833588 -1.111105 -0.641165 14 1 0 5.084177 -1.224674 0.953869 15 6 0 4.178597 0.739179 -1.389628 16 1 0 3.466157 1.488152 -1.710058 17 1 0 5.178102 0.816951 -1.802402 18 1 0 3.012105 0.852730 1.781613 19 1 0 3.113337 -0.858591 2.117541 20 1 0 1.084556 -0.134001 3.297574 21 6 0 -1.356200 -0.042655 2.176810 22 1 0 -1.916247 0.873691 1.960406 23 1 0 -1.961731 -0.874285 1.799210 24 1 0 -1.277029 -0.146314 3.260191 25 1 0 -0.341454 -0.876060 -0.410821 26 1 0 -0.738967 0.818983 -0.306486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510656 0.000000 3 C 2.478861 1.333213 0.000000 4 C 2.972904 2.515970 1.505874 0.000000 5 C 2.526820 2.898397 2.541702 1.545620 0.000000 6 C 1.531726 2.540896 2.836552 2.505291 1.531973 7 H 2.163553 3.468475 3.886722 3.465571 2.169734 8 H 2.154253 2.900656 3.074876 2.724623 2.158553 9 H 2.681182 3.057527 2.839829 2.137855 1.099768 10 C 3.910059 4.384258 3.876620 2.533231 1.518133 11 C 5.064708 5.306380 4.574916 3.156048 2.561727 12 H 5.114287 5.396586 4.782681 3.545272 2.812301 13 H 5.985377 6.320083 5.594994 4.135199 3.500202 14 H 5.328772 5.260262 4.301815 2.882030 2.864356 15 C 4.452728 5.150952 4.789220 3.529362 2.512812 16 H 4.115506 4.974127 4.827920 3.798909 2.776848 17 H 5.532318 6.212012 5.771021 4.424070 3.502254 18 H 3.575646 3.151367 2.144870 1.098327 2.170253 19 H 3.870941 3.284348 2.129538 1.094224 2.179557 20 H 3.466324 2.089402 1.087413 2.214022 3.515851 21 C 2.560421 1.503431 2.488453 3.907425 4.389109 22 H 2.849687 2.155407 3.204946 4.545883 4.949853 23 H 2.822894 2.154032 3.219162 4.539674 4.791280 24 H 3.499895 2.160709 2.627466 4.132629 4.930577 25 H 1.098787 2.137668 3.110782 3.572807 2.910516 26 H 1.096143 2.138039 3.264992 3.878638 3.466311 6 7 8 9 10 6 C 0.000000 7 H 1.092872 0.000000 8 H 1.095239 1.757666 0.000000 9 H 2.133492 2.521320 3.043305 0.000000 10 C 2.577608 2.777222 2.883160 2.114855 0.000000 11 C 3.927380 4.134803 4.328524 2.687331 1.508497 12 H 4.169978 4.277342 4.803025 2.485519 2.156368 13 H 4.721449 4.783509 5.010914 3.692326 2.159974 14 H 4.340082 4.780138 4.648096 3.050141 2.165666 15 C 2.936729 2.849008 2.901036 3.242237 1.332304 16 H 2.602853 2.405246 2.316128 3.608445 2.121450 17 H 4.016225 3.840732 3.939758 4.133733 2.106656 18 H 2.889093 3.839647 2.682521 3.040223 2.695647 19 H 3.450141 4.305893 3.772227 2.408185 2.826200 20 H 3.915302 4.972731 4.058053 3.753657 4.734483 21 C 3.900306 4.712248 4.183451 4.423137 5.884696 22 H 4.170905 4.917364 4.246315 5.135783 6.391453 23 H 4.296506 4.939358 4.783976 4.590383 6.307785 24 H 4.691468 5.596535 4.908755 4.968865 6.389775 25 H 2.170902 2.421143 3.053074 2.639310 4.255448 26 H 2.163423 2.556847 2.408444 3.728028 4.726314 11 12 13 14 15 11 C 0.000000 12 H 1.095191 0.000000 13 H 1.090604 1.770860 0.000000 14 H 1.094015 1.756017 1.765971 0.000000 15 C 2.471922 3.209353 2.592825 3.188851 0.000000 16 H 3.478410 4.142339 3.674696 4.132060 1.082223 17 H 2.688616 3.478978 2.344255 3.431339 1.084178 18 H 3.406430 4.073223 4.205624 3.048647 3.380882 19 H 2.884391 3.171965 3.882524 2.317834 3.998485 20 H 5.236004 5.450171 6.246736 4.762298 5.683783 21 C 6.763049 6.781388 7.795872 6.661171 6.630590 22 H 7.427635 7.535323 8.412344 7.377139 6.956145 23 H 7.123042 6.978985 8.171813 7.105082 7.104617 24 H 7.118174 7.158202 8.167758 6.851782 7.222795 25 H 5.250134 5.070103 6.183805 5.605477 4.898768 26 H 6.000612 6.111109 6.858260 6.298733 5.036070 16 17 18 19 20 16 H 0.000000 17 H 1.841139 0.000000 18 H 3.577946 4.187838 0.000000 19 H 4.503576 4.736734 1.746916 0.000000 20 H 5.777524 6.608418 2.643335 2.456311 0.000000 21 C 6.380145 7.698712 4.476604 4.543790 2.687331 22 H 6.543711 8.030675 4.931639 5.321862 3.436318 23 H 6.881718 8.173684 5.265162 5.085067 3.474620 24 H 7.062058 8.259930 4.645530 4.592200 2.361913 25 H 4.666414 5.938711 4.363696 4.281180 4.041825 26 H 4.483400 6.103235 4.293231 4.850815 4.150020 21 22 23 24 25 21 C 0.000000 22 H 1.095524 0.000000 23 H 1.095837 1.755981 0.000000 24 H 1.091204 1.771567 1.770091 0.000000 25 H 2.901742 3.341305 2.740354 3.857999 0.000000 26 H 2.700029 2.554952 2.965850 3.733964 1.744154 26 26 H 0.000000 Stoichiometry C10H16 Framework group C1[X(C10H16)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.520906 1.179769 0.414684 2 6 0 2.161794 -0.123085 -0.002348 3 6 0 1.424688 -1.151261 -0.423045 4 6 0 -0.079369 -1.153943 -0.496946 5 6 0 -0.719267 0.018516 0.280750 6 6 0 0.058626 1.302519 -0.024469 7 1 0 -0.408344 2.157414 0.470973 8 1 0 0.024154 1.500847 -1.101049 9 1 0 -0.579545 -0.199666 1.349564 10 6 0 -2.216867 0.093566 0.043501 11 6 0 -3.027352 -1.038512 0.624084 12 1 0 -2.859424 -1.124383 1.702912 13 1 0 -4.094727 -0.890915 0.455728 14 1 0 -2.748210 -2.001100 0.185482 15 6 0 -2.807097 1.081884 -0.627237 16 1 0 -2.254845 1.910794 -1.050479 17 1 0 -3.880860 1.091657 -0.776831 18 1 0 -0.402398 -1.109937 -1.545773 19 1 0 -0.452210 -2.108440 -0.113214 20 1 0 1.924178 -2.066003 -0.733245 21 6 0 3.660875 -0.188371 0.091453 22 1 0 4.129298 0.563322 -0.553303 23 1 0 3.999318 0.022325 1.112199 24 1 0 4.042239 -1.169600 -0.195737 25 1 0 1.598277 1.283107 1.505862 26 1 0 2.101476 2.014092 0.004354 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0680161 0.7367153 0.6434385 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 386 symmetry adapted cartesian basis functions of A symmetry. There are 366 symmetry adapted basis functions of A symmetry. 366 basis functions, 548 primitive gaussians, 386 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 528.1273081157 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 366 RedAO= T EigKep= 3.13D-06 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Initial guess from the checkpoint file: "/scratch/webmo-13362/672872/Gau-5492.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 -0.000004 0.000004 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) = -390.792259939 A.U. after 6 cycles NFock= 6 Conv=0.90D-08 -V/T= 2.0049 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 0.000018233 -0.000003284 -0.000001266 2 6 -0.000007571 -0.000002669 -0.000004898 3 6 0.000015863 0.000001549 -0.000000708 4 6 -0.000010238 0.000011089 0.000027821 5 6 0.000006004 -0.000000987 -0.000023904 6 6 -0.000008811 -0.000007299 0.000008856 7 1 0.000002051 0.000000783 -0.000002913 8 1 0.000002627 -0.000000746 -0.000003080 9 1 0.000000154 0.000000638 0.000003342 10 6 -0.000005836 -0.000004533 0.000005284 11 6 -0.000003400 -0.000002086 0.000001621 12 1 0.000000647 -0.000000254 0.000000783 13 1 -0.000000314 0.000000074 0.000000752 14 1 0.000002919 0.000003355 -0.000001523 15 6 0.000000978 0.000003829 -0.000001698 16 1 -0.000001640 -0.000002917 -0.000001621 17 1 -0.000001184 -0.000001800 0.000000057 18 1 0.000001001 -0.000000568 -0.000008196 19 1 0.000000161 0.000000083 -0.000003038 20 1 -0.000004763 0.000001834 -0.000000980 21 6 0.000001484 -0.000000493 0.000000988 22 1 -0.000000954 0.000000887 0.000001164 23 1 0.000001512 0.000000604 0.000000344 24 1 -0.000001521 0.000001678 -0.000000646 25 1 -0.000005966 -0.000000340 0.000003557 26 1 -0.000001436 0.000001574 -0.000000097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027821 RMS 0.000006080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014748 RMS 0.000002530 Search for a local minimum. Step number 9 out of a maximum of 149 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 DE= -5.31D-08 DEPred=-4.67D-08 R= 1.14D+00 Trust test= 1.14D+00 RLast= 3.53D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00102 0.00318 0.00470 0.00575 0.00647 Eigenvalues --- 0.01097 0.01212 0.01478 0.01659 0.02807 Eigenvalues --- 0.02889 0.03028 0.03149 0.03957 0.04051 Eigenvalues --- 0.04890 0.05240 0.05350 0.05706 0.06097 Eigenvalues --- 0.06918 0.06970 0.07023 0.07182 0.08015 Eigenvalues --- 0.08309 0.09275 0.09528 0.10077 0.11978 Eigenvalues --- 0.15071 0.15710 0.15832 0.15996 0.15999 Eigenvalues --- 0.16001 0.16012 0.16035 0.16110 0.16218 Eigenvalues --- 0.18717 0.19956 0.23113 0.24396 0.24998 Eigenvalues --- 0.26230 0.26540 0.28035 0.28222 0.30534 Eigenvalues --- 0.31088 0.31271 0.31508 0.31825 0.31928 Eigenvalues --- 0.31999 0.32045 0.32052 0.32112 0.32165 Eigenvalues --- 0.32205 0.32216 0.32223 0.32270 0.32487 Eigenvalues --- 0.32904 0.33023 0.33429 0.34388 0.34519 Eigenvalues --- 0.54483 0.57503 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 RFO step: Lambda=-4.30252749D-09. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.37712 -0.32132 -0.09303 0.03119 0.03091 RFO-DIIS coefs: -0.02487 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00017965 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85473 -0.00000 0.00001 -0.00002 -0.00001 2.85472 R2 2.89454 -0.00001 -0.00006 0.00003 -0.00004 2.89450 R3 2.07641 0.00000 0.00001 -0.00001 0.00000 2.07641 R4 2.07141 0.00000 0.00002 -0.00001 0.00001 2.07142 R5 2.51941 0.00000 0.00001 0.00000 0.00001 2.51942 R6 2.84107 0.00000 -0.00001 0.00001 -0.00000 2.84107 R7 2.84569 -0.00001 -0.00005 0.00002 -0.00004 2.84565 R8 2.05491 -0.00000 0.00002 -0.00001 0.00000 2.05491 R9 2.92080 0.00001 0.00010 -0.00002 0.00008 2.92087 R10 2.07554 -0.00000 0.00001 -0.00002 -0.00001 2.07553 R11 2.06778 -0.00000 -0.00000 -0.00000 -0.00000 2.06778 R12 2.89501 -0.00001 0.00002 -0.00004 -0.00002 2.89499 R13 2.07826 -0.00000 -0.00001 -0.00000 -0.00001 2.07825 R14 2.86886 -0.00001 0.00002 -0.00004 -0.00002 2.86884 R15 2.06523 0.00000 0.00000 0.00000 0.00001 2.06524 R16 2.06970 0.00000 0.00000 -0.00000 0.00000 2.06970 R17 2.85065 -0.00000 0.00001 -0.00001 -0.00000 2.85064 R18 2.51769 0.00000 0.00000 0.00000 0.00001 2.51770 R19 2.06961 0.00000 -0.00001 0.00000 -0.00000 2.06961 R20 2.06094 -0.00000 -0.00001 0.00000 -0.00000 2.06094 R21 2.06739 -0.00000 0.00001 -0.00001 -0.00000 2.06739 R22 2.04511 -0.00000 0.00000 -0.00001 -0.00000 2.04510 R23 2.04880 -0.00000 0.00001 -0.00001 -0.00000 2.04880 R24 2.07024 0.00000 0.00001 -0.00001 0.00000 2.07024 R25 2.07083 -0.00000 0.00001 -0.00001 -0.00000 2.07083 R26 2.06208 -0.00000 -0.00001 0.00000 -0.00000 2.06207 A1 1.97684 0.00000 0.00001 0.00002 0.00003 1.97687 A2 1.90222 -0.00000 0.00002 -0.00004 -0.00002 1.90220 A3 1.90541 -0.00000 -0.00005 0.00001 -0.00004 1.90537 A4 1.92240 0.00000 0.00002 0.00004 0.00006 1.92246 A5 1.91486 -0.00000 0.00005 -0.00005 -0.00001 1.91485 A6 1.83679 -0.00000 -0.00006 0.00003 -0.00003 1.83676 A7 2.11492 -0.00000 0.00002 -0.00001 0.00000 2.11493 A8 2.03001 -0.00000 -0.00001 0.00001 -0.00001 2.03001 A9 2.13824 0.00000 -0.00000 0.00000 0.00000 2.13824 A10 2.17617 -0.00000 0.00000 -0.00001 -0.00001 2.17617 A11 2.07693 -0.00000 -0.00001 -0.00003 -0.00003 2.07690 A12 2.03006 0.00001 -0.00000 0.00004 0.00004 2.03010 A13 1.96868 -0.00000 -0.00002 0.00000 -0.00002 1.96866 A14 1.91829 0.00000 0.00006 0.00001 0.00007 1.91837 A15 1.90146 0.00000 0.00002 -0.00000 0.00002 1.90148 A16 1.90533 -0.00000 -0.00000 -0.00004 -0.00004 1.90529 A17 1.92217 -0.00000 -0.00002 -0.00002 -0.00004 1.92212 A18 1.84379 0.00000 -0.00003 0.00005 0.00002 1.84381 A19 1.90214 -0.00000 -0.00001 -0.00002 -0.00003 1.90212 A20 1.86075 -0.00000 -0.00005 0.00003 -0.00002 1.86073 A21 1.94687 0.00000 -0.00004 0.00004 0.00000 1.94688 A22 1.87066 0.00000 0.00004 -0.00002 0.00003 1.87069 A23 2.01345 -0.00000 0.00002 -0.00002 -0.00000 2.01344 A24 1.86190 0.00000 0.00003 -0.00001 0.00002 1.86193 A25 1.93956 -0.00000 0.00002 -0.00000 0.00002 1.93958 A26 1.91838 0.00000 -0.00000 0.00003 0.00003 1.91841 A27 1.90327 0.00000 0.00003 -0.00000 0.00002 1.90329 A28 1.92660 -0.00000 -0.00004 0.00003 -0.00000 1.92660 A29 1.90882 -0.00000 0.00001 -0.00005 -0.00004 1.90879 A30 1.86556 -0.00000 -0.00002 -0.00002 -0.00003 1.86553 A31 2.01836 0.00000 -0.00001 0.00003 0.00001 2.01837 A32 2.15600 -0.00000 -0.00003 0.00001 -0.00002 2.15598 A33 2.10883 0.00000 0.00004 -0.00004 0.00000 2.10883 A34 1.93434 0.00000 -0.00003 0.00004 0.00002 1.93435 A35 1.94428 -0.00000 0.00001 -0.00003 -0.00002 1.94426 A36 1.94865 0.00000 -0.00002 0.00001 -0.00001 1.94864 A37 1.88887 -0.00000 0.00007 -0.00005 0.00002 1.88889 A38 1.86169 0.00000 -0.00004 0.00006 0.00002 1.86171 A39 1.88274 -0.00000 0.00001 -0.00003 -0.00002 1.88272 A40 2.14004 -0.00000 -0.00003 0.00002 -0.00001 2.14003 A41 2.11170 -0.00000 0.00001 -0.00001 -0.00000 2.11170 A42 2.03144 0.00000 0.00002 -0.00001 0.00001 2.03145 A43 1.93888 0.00000 -0.00002 0.00003 0.00001 1.93889 A44 1.93662 -0.00000 0.00001 -0.00002 -0.00002 1.93660 A45 1.95099 0.00000 -0.00001 0.00002 0.00001 1.95101 A46 1.85900 0.00000 -0.00005 0.00004 -0.00001 1.85898 A47 1.88880 -0.00000 0.00004 -0.00004 -0.00000 1.88880 A48 1.88610 -0.00000 0.00003 -0.00003 0.00000 1.88610 D1 -0.25322 0.00000 0.00013 0.00005 0.00018 -0.25303 D2 2.89298 0.00000 0.00009 0.00008 0.00016 2.89314 D3 1.89326 0.00001 0.00019 0.00008 0.00027 1.89353 D4 -1.24373 0.00000 0.00014 0.00011 0.00025 -1.24348 D5 -2.39232 0.00000 0.00010 0.00010 0.00020 -2.39213 D6 0.75387 0.00000 0.00005 0.00013 0.00018 0.75405 D7 0.80362 0.00000 -0.00009 -0.00003 -0.00013 0.80350 D8 2.94154 0.00000 -0.00013 0.00003 -0.00009 2.94145 D9 -1.30185 0.00000 -0.00014 0.00003 -0.00011 -1.30195 D10 -1.33167 0.00000 -0.00015 -0.00002 -0.00017 -1.33184 D11 0.80626 0.00000 -0.00018 0.00004 -0.00014 0.80612 D12 2.84605 0.00000 -0.00019 0.00004 -0.00015 2.84590 D13 2.93747 -0.00000 -0.00011 -0.00004 -0.00016 2.93732 D14 -1.20779 -0.00000 -0.00015 0.00002 -0.00013 -1.20792 D15 0.83200 0.00000 -0.00015 0.00002 -0.00014 0.83187 D16 -0.02876 -0.00000 -0.00008 0.00000 -0.00008 -0.02884 D17 3.12079 -0.00000 -0.00002 -0.00001 -0.00002 3.12077 D18 3.10794 0.00000 -0.00003 -0.00003 -0.00006 3.10789 D19 -0.02569 -0.00000 0.00003 -0.00004 -0.00000 -0.02569 D20 -1.06204 0.00000 0.00002 -0.00009 -0.00007 -1.06211 D21 1.00253 -0.00000 -0.00006 -0.00003 -0.00009 1.00244 D22 3.10933 -0.00000 -0.00002 -0.00006 -0.00009 3.10925 D23 2.08422 -0.00000 -0.00003 -0.00006 -0.00009 2.08413 D24 -2.13439 -0.00000 -0.00011 -0.00000 -0.00011 -2.13450 D25 -0.02759 -0.00000 -0.00007 -0.00004 -0.00011 -0.02770 D26 -0.24520 -0.00000 -0.00001 -0.00006 -0.00007 -0.24527 D27 1.88540 -0.00000 0.00001 -0.00010 -0.00009 1.88532 D28 -2.38524 0.00000 0.00002 -0.00003 -0.00001 -2.38526 D29 2.88863 -0.00000 -0.00007 -0.00005 -0.00013 2.88850 D30 -1.26395 -0.00000 -0.00005 -0.00009 -0.00014 -1.26410 D31 0.74858 0.00000 -0.00004 -0.00002 -0.00007 0.74851 D32 0.77149 0.00000 0.00003 0.00007 0.00010 0.77159 D33 -1.24229 0.00000 0.00001 0.00009 0.00009 -1.24219 D34 3.01468 -0.00000 0.00002 0.00006 0.00007 3.01476 D35 -1.36639 -0.00000 -0.00003 0.00008 0.00005 -1.36634 D36 2.90301 -0.00000 -0.00005 0.00009 0.00004 2.90306 D37 0.87680 -0.00000 -0.00004 0.00006 0.00002 0.87682 D38 2.89991 0.00000 0.00003 0.00005 0.00008 2.89999 D39 0.88613 0.00000 0.00000 0.00007 0.00007 0.88620 D40 -1.14009 -0.00000 0.00001 0.00004 0.00005 -1.14003 D41 -1.06282 0.00000 0.00002 -0.00002 -0.00000 -1.06282 D42 3.08721 -0.00000 0.00003 -0.00008 -0.00005 3.08716 D43 1.03937 0.00000 0.00007 -0.00005 0.00002 1.03939 D44 0.94457 -0.00000 -0.00002 -0.00000 -0.00002 0.94454 D45 -1.18859 -0.00000 -0.00001 -0.00007 -0.00007 -1.18867 D46 3.04675 0.00000 0.00003 -0.00004 -0.00001 3.04675 D47 3.01491 -0.00000 0.00006 -0.00004 0.00003 3.01493 D48 0.88175 -0.00000 0.00008 -0.00010 -0.00003 0.88172 D49 -1.16609 0.00000 0.00011 -0.00007 0.00004 -1.16605 D50 1.18936 0.00000 -0.00004 -0.00001 -0.00005 1.18931 D51 -1.95406 0.00000 -0.00003 -0.00001 -0.00004 -1.95411 D52 -2.91134 -0.00000 -0.00007 -0.00002 -0.00009 -2.91144 D53 0.22841 -0.00000 -0.00007 -0.00001 -0.00008 0.22833 D54 -0.83615 0.00000 0.00002 -0.00006 -0.00004 -0.83619 D55 2.30361 0.00000 0.00002 -0.00006 -0.00003 2.30358 D56 0.98909 0.00000 -0.00045 0.00005 -0.00040 0.98868 D57 3.09329 -0.00000 -0.00037 -0.00001 -0.00038 3.09291 D58 -1.08369 -0.00000 -0.00036 -0.00006 -0.00043 -1.08411 D59 -2.15072 0.00000 -0.00045 0.00004 -0.00041 -2.15114 D60 -0.04652 -0.00000 -0.00037 -0.00002 -0.00039 -0.04691 D61 2.05968 -0.00000 -0.00037 -0.00007 -0.00043 2.05925 D62 -0.00467 -0.00000 0.00001 -0.00004 -0.00003 -0.00470 D63 3.13609 -0.00000 0.00005 -0.00005 0.00000 3.13610 D64 3.13500 -0.00000 0.00001 -0.00003 -0.00002 3.13498 D65 -0.00743 -0.00000 0.00006 -0.00005 0.00001 -0.00741 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000992 0.001800 YES RMS Displacement 0.000180 0.001200 YES Predicted change in Energy=-5.479728D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5107 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5317 -DE/DX = 0.0 ! ! R3 R(1,25) 1.0988 -DE/DX = 0.0 ! ! R4 R(1,26) 1.0961 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3332 -DE/DX = 0.0 ! ! R6 R(2,21) 1.5034 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5059 -DE/DX = 0.0 ! ! R8 R(3,20) 1.0874 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5456 -DE/DX = 0.0 ! ! R10 R(4,18) 1.0983 -DE/DX = 0.0 ! ! R11 R(4,19) 1.0942 -DE/DX = 0.0 ! ! R12 R(5,6) 1.532 -DE/DX = 0.0 ! ! R13 R(5,9) 1.0998 -DE/DX = 0.0 ! ! R14 R(5,10) 1.5181 -DE/DX = 0.0 ! ! R15 R(6,7) 1.0929 -DE/DX = 0.0 ! ! R16 R(6,8) 1.0952 -DE/DX = 0.0 ! ! R17 R(10,11) 1.5085 -DE/DX = 0.0 ! ! R18 R(10,15) 1.3323 -DE/DX = 0.0 ! ! R19 R(11,12) 1.0952 -DE/DX = 0.0 ! ! R20 R(11,13) 1.0906 -DE/DX = 0.0 ! ! R21 R(11,14) 1.094 -DE/DX = 0.0 ! ! R22 R(15,16) 1.0822 -DE/DX = 0.0 ! ! R23 R(15,17) 1.0842 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0955 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0958 -DE/DX = 0.0 ! ! R26 R(21,24) 1.0912 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.2646 -DE/DX = 0.0 ! ! A2 A(2,1,25) 108.989 -DE/DX = 0.0 ! ! A3 A(2,1,26) 109.1718 -DE/DX = 0.0 ! ! A4 A(6,1,25) 110.1455 -DE/DX = 0.0 ! ! A5 A(6,1,26) 109.7132 -DE/DX = 0.0 ! ! A6 A(25,1,26) 105.2403 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.1762 -DE/DX = 0.0 ! ! A8 A(1,2,21) 116.3111 -DE/DX = 0.0 ! ! A9 A(3,2,21) 122.5122 -DE/DX = 0.0 ! ! A10 A(2,3,4) 124.6855 -DE/DX = 0.0 ! ! A11 A(2,3,20) 118.9993 -DE/DX = 0.0 ! ! A12 A(4,3,20) 116.3138 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.7968 -DE/DX = 0.0 ! ! A14 A(3,4,18) 109.9102 -DE/DX = 0.0 ! ! A15 A(3,4,19) 108.9455 -DE/DX = 0.0 ! ! A16 A(5,4,18) 109.1673 -DE/DX = 0.0 ! ! A17 A(5,4,19) 110.132 -DE/DX = 0.0 ! ! A18 A(18,4,19) 105.6417 -DE/DX = 0.0 ! ! A19 A(4,5,6) 108.9848 -DE/DX = 0.0 ! ! A20 A(4,5,9) 106.6133 -DE/DX = 0.0 ! ! A21 A(4,5,10) 111.5477 -DE/DX = 0.0 ! ! A22 A(6,5,9) 107.181 -DE/DX = 0.0 ! ! A23 A(6,5,10) 115.362 -DE/DX = 0.0 ! ! A24 A(9,5,10) 106.6793 -DE/DX = 0.0 ! ! A25 A(1,6,5) 111.1286 -DE/DX = 0.0 ! ! A26 A(1,6,7) 109.9151 -DE/DX = 0.0 ! ! A27 A(1,6,8) 109.0492 -DE/DX = 0.0 ! ! A28 A(5,6,7) 110.3861 -DE/DX = 0.0 ! ! A29 A(5,6,8) 109.3676 -DE/DX = 0.0 ! ! A30 A(7,6,8) 106.8889 -DE/DX = 0.0 ! ! A31 A(5,10,11) 115.6432 -DE/DX = 0.0 ! ! A32 A(5,10,15) 123.5298 -DE/DX = 0.0 ! ! A33 A(11,10,15) 120.8269 -DE/DX = 0.0 ! ! A34 A(10,11,12) 110.8293 -DE/DX = 0.0 ! ! A35 A(10,11,13) 111.3989 -DE/DX = 0.0 ! ! A36 A(10,11,14) 111.6492 -DE/DX = 0.0 ! ! A37 A(12,11,13) 108.2245 -DE/DX = 0.0 ! ! A38 A(12,11,14) 106.6671 -DE/DX = 0.0 ! ! A39 A(13,11,14) 107.873 -DE/DX = 0.0 ! ! A40 A(10,15,16) 122.6155 -DE/DX = 0.0 ! ! A41 A(10,15,17) 120.9914 -DE/DX = 0.0 ! ! A42 A(16,15,17) 116.393 -DE/DX = 0.0 ! ! A43 A(2,21,22) 111.0895 -DE/DX = 0.0 ! ! A44 A(2,21,23) 110.9601 -DE/DX = 0.0 ! ! A45 A(2,21,24) 111.7838 -DE/DX = 0.0 ! ! A46 A(22,21,23) 106.5127 -DE/DX = 0.0 ! ! A47 A(22,21,24) 108.2201 -DE/DX = 0.0 ! ! A48 A(23,21,24) 108.0656 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -14.5082 -DE/DX = 0.0 ! ! D2 D(6,1,2,21) 165.7554 -DE/DX = 0.0 ! ! D3 D(25,1,2,3) 108.476 -DE/DX = 0.0 ! ! D4 D(25,1,2,21) -71.2604 -DE/DX = 0.0 ! ! D5 D(26,1,2,3) -137.07 -DE/DX = 0.0 ! ! D6 D(26,1,2,21) 43.1937 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 46.0441 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) 168.538 -DE/DX = 0.0 ! ! D9 D(2,1,6,8) -74.5904 -DE/DX = 0.0 ! ! D10 D(25,1,6,5) -76.2989 -DE/DX = 0.0 ! ! D11 D(25,1,6,7) 46.195 -DE/DX = 0.0 ! ! D12 D(25,1,6,8) 163.0666 -DE/DX = 0.0 ! ! D13 D(26,1,6,5) 168.3049 -DE/DX = 0.0 ! ! D14 D(26,1,6,7) -69.2013 -DE/DX = 0.0 ! ! D15 D(26,1,6,8) 47.6704 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -1.6477 -DE/DX = 0.0 ! ! D17 D(1,2,3,20) 178.8084 -DE/DX = 0.0 ! ! D18 D(21,2,3,4) 178.0721 -DE/DX = 0.0 ! ! D19 D(21,2,3,20) -1.4719 -DE/DX = 0.0 ! ! D20 D(1,2,21,22) -60.8503 -DE/DX = 0.0 ! ! D21 D(1,2,21,23) 57.4408 -DE/DX = 0.0 ! ! D22 D(1,2,21,24) 178.1516 -DE/DX = 0.0 ! ! D23 D(3,2,21,22) 119.4172 -DE/DX = 0.0 ! ! D24 D(3,2,21,23) -122.2917 -DE/DX = 0.0 ! ! D25 D(3,2,21,24) -1.5809 -DE/DX = 0.0 ! ! D26 D(2,3,4,5) -14.0486 -DE/DX = 0.0 ! ! D27 D(2,3,4,18) 108.0257 -DE/DX = 0.0 ! ! D28 D(2,3,4,19) -136.6645 -DE/DX = 0.0 ! ! D29 D(20,3,4,5) 165.5064 -DE/DX = 0.0 ! ! D30 D(20,3,4,18) -72.4193 -DE/DX = 0.0 ! ! D31 D(20,3,4,19) 42.8906 -DE/DX = 0.0 ! ! D32 D(3,4,5,6) 44.2033 -DE/DX = 0.0 ! ! D33 D(3,4,5,9) -71.1779 -DE/DX = 0.0 ! ! D34 D(3,4,5,10) 172.7286 -DE/DX = 0.0 ! ! D35 D(18,4,5,6) -78.2883 -DE/DX = 0.0 ! ! D36 D(18,4,5,9) 166.3305 -DE/DX = 0.0 ! ! D37 D(18,4,5,10) 50.2369 -DE/DX = 0.0 ! ! D38 D(19,4,5,6) 166.1526 -DE/DX = 0.0 ! ! D39 D(19,4,5,9) 50.7714 -DE/DX = 0.0 ! ! D40 D(19,4,5,10) -65.3221 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -60.8949 -DE/DX = 0.0 ! ! D42 D(4,5,6,7) 176.884 -DE/DX = 0.0 ! ! D43 D(4,5,6,8) 59.5516 -DE/DX = 0.0 ! ! D44 D(9,5,6,1) 54.1197 -DE/DX = 0.0 ! ! D45 D(9,5,6,7) -68.1014 -DE/DX = 0.0 ! ! D46 D(9,5,6,8) 174.5662 -DE/DX = 0.0 ! ! D47 D(10,5,6,1) 172.7414 -DE/DX = 0.0 ! ! D48 D(10,5,6,7) 50.5203 -DE/DX = 0.0 ! ! D49 D(10,5,6,8) -66.8121 -DE/DX = 0.0 ! ! D50 D(4,5,10,11) 68.1454 -DE/DX = 0.0 ! ! D51 D(4,5,10,15) -111.9597 -DE/DX = 0.0 ! ! D52 D(6,5,10,11) -166.8078 -DE/DX = 0.0 ! ! D53 D(6,5,10,15) 13.0871 -DE/DX = 0.0 ! ! D54 D(9,5,10,11) -47.9078 -DE/DX = 0.0 ! ! D55 D(9,5,10,15) 131.9871 -DE/DX = 0.0 ! ! D56 D(5,10,11,12) 56.6706 -DE/DX = 0.0 ! ! D57 D(5,10,11,13) 177.2326 -DE/DX = 0.0 ! ! D58 D(5,10,11,14) -62.0908 -DE/DX = 0.0 ! ! D59 D(15,10,11,12) -123.2274 -DE/DX = 0.0 ! ! D60 D(15,10,11,13) -2.6654 -DE/DX = 0.0 ! ! D61 D(15,10,11,14) 118.0112 -DE/DX = 0.0 ! ! D62 D(5,10,15,16) -0.2676 -DE/DX = 0.0 ! ! D63 D(5,10,15,17) 179.6849 -DE/DX = 0.0 ! ! D64 D(11,10,15,16) 179.622 -DE/DX = 0.0 ! ! D65 D(11,10,15,17) -0.4254 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003872 0.078025 0.010848 2 6 0 -0.004834 -0.018988 1.518361 3 6 0 1.131645 -0.084738 2.212299 4 6 0 2.508214 -0.106553 1.602187 5 6 0 2.485611 -0.391601 0.083248 6 6 0 1.375919 0.443023 -0.563998 7 1 0 1.375366 0.300762 -1.647571 8 1 0 1.568179 1.505908 -0.382725 9 1 0 2.207219 -1.449056 -0.034122 10 6 0 3.863241 -0.232562 -0.534465 11 6 0 4.886543 -1.261105 -0.121529 12 1 0 4.531742 -2.273597 -0.341574 13 1 0 5.833588 -1.111105 -0.641165 14 1 0 5.084177 -1.224674 0.953869 15 6 0 4.178597 0.739179 -1.389628 16 1 0 3.466157 1.488152 -1.710058 17 1 0 5.178102 0.816951 -1.802402 18 1 0 3.012105 0.852730 1.781613 19 1 0 3.113337 -0.858591 2.117541 20 1 0 1.084556 -0.134001 3.297574 21 6 0 -1.356200 -0.042655 2.176810 22 1 0 -1.916247 0.873691 1.960406 23 1 0 -1.961731 -0.874285 1.799210 24 1 0 -1.277029 -0.146314 3.260191 25 1 0 -0.341454 -0.876060 -0.410821 26 1 0 -0.738967 0.818983 -0.306486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510656 0.000000 3 C 2.478861 1.333213 0.000000 4 C 2.972904 2.515970 1.505874 0.000000 5 C 2.526820 2.898397 2.541702 1.545620 0.000000 6 C 1.531726 2.540896 2.836552 2.505291 1.531973 7 H 2.163553 3.468475 3.886722 3.465571 2.169734 8 H 2.154253 2.900656 3.074876 2.724623 2.158553 9 H 2.681182 3.057527 2.839829 2.137855 1.099768 10 C 3.910059 4.384258 3.876620 2.533231 1.518133 11 C 5.064708 5.306380 4.574916 3.156048 2.561727 12 H 5.114287 5.396586 4.782681 3.545272 2.812301 13 H 5.985377 6.320083 5.594994 4.135199 3.500202 14 H 5.328772 5.260262 4.301815 2.882030 2.864356 15 C 4.452728 5.150952 4.789220 3.529362 2.512812 16 H 4.115506 4.974127 4.827920 3.798909 2.776848 17 H 5.532318 6.212012 5.771021 4.424070 3.502254 18 H 3.575646 3.151367 2.144870 1.098327 2.170253 19 H 3.870941 3.284348 2.129538 1.094224 2.179557 20 H 3.466324 2.089402 1.087413 2.214022 3.515851 21 C 2.560421 1.503431 2.488453 3.907425 4.389109 22 H 2.849687 2.155407 3.204946 4.545883 4.949853 23 H 2.822894 2.154032 3.219162 4.539674 4.791280 24 H 3.499895 2.160709 2.627466 4.132629 4.930577 25 H 1.098787 2.137668 3.110782 3.572807 2.910516 26 H 1.096143 2.138039 3.264992 3.878638 3.466311 6 7 8 9 10 6 C 0.000000 7 H 1.092872 0.000000 8 H 1.095239 1.757666 0.000000 9 H 2.133492 2.521320 3.043305 0.000000 10 C 2.577608 2.777222 2.883160 2.114855 0.000000 11 C 3.927380 4.134803 4.328524 2.687331 1.508497 12 H 4.169978 4.277342 4.803025 2.485519 2.156368 13 H 4.721449 4.783509 5.010914 3.692326 2.159974 14 H 4.340082 4.780138 4.648096 3.050141 2.165666 15 C 2.936729 2.849008 2.901036 3.242237 1.332304 16 H 2.602853 2.405246 2.316128 3.608445 2.121450 17 H 4.016225 3.840732 3.939758 4.133733 2.106656 18 H 2.889093 3.839647 2.682521 3.040223 2.695647 19 H 3.450141 4.305893 3.772227 2.408185 2.826200 20 H 3.915302 4.972731 4.058053 3.753657 4.734483 21 C 3.900306 4.712248 4.183451 4.423137 5.884696 22 H 4.170905 4.917364 4.246315 5.135783 6.391453 23 H 4.296506 4.939358 4.783976 4.590383 6.307785 24 H 4.691468 5.596535 4.908755 4.968865 6.389775 25 H 2.170902 2.421143 3.053074 2.639310 4.255448 26 H 2.163423 2.556847 2.408444 3.728028 4.726314 11 12 13 14 15 11 C 0.000000 12 H 1.095191 0.000000 13 H 1.090604 1.770860 0.000000 14 H 1.094015 1.756017 1.765971 0.000000 15 C 2.471922 3.209353 2.592825 3.188851 0.000000 16 H 3.478410 4.142339 3.674696 4.132060 1.082223 17 H 2.688616 3.478978 2.344255 3.431339 1.084178 18 H 3.406430 4.073223 4.205624 3.048647 3.380882 19 H 2.884391 3.171965 3.882524 2.317834 3.998485 20 H 5.236004 5.450171 6.246736 4.762298 5.683783 21 C 6.763049 6.781388 7.795872 6.661171 6.630590 22 H 7.427635 7.535323 8.412344 7.377139 6.956145 23 H 7.123042 6.978985 8.171813 7.105082 7.104617 24 H 7.118174 7.158202 8.167758 6.851782 7.222795 25 H 5.250134 5.070103 6.183805 5.605477 4.898768 26 H 6.000612 6.111109 6.858260 6.298733 5.036070 16 17 18 19 20 16 H 0.000000 17 H 1.841139 0.000000 18 H 3.577946 4.187838 0.000000 19 H 4.503576 4.736734 1.746916 0.000000 20 H 5.777524 6.608418 2.643335 2.456311 0.000000 21 C 6.380145 7.698712 4.476604 4.543790 2.687331 22 H 6.543711 8.030675 4.931639 5.321862 3.436318 23 H 6.881718 8.173684 5.265162 5.085067 3.474620 24 H 7.062058 8.259930 4.645530 4.592200 2.361913 25 H 4.666414 5.938711 4.363696 4.281180 4.041825 26 H 4.483400 6.103235 4.293231 4.850815 4.150020 21 22 23 24 25 21 C 0.000000 22 H 1.095524 0.000000 23 H 1.095837 1.755981 0.000000 24 H 1.091204 1.771567 1.770091 0.000000 25 H 2.901742 3.341305 2.740354 3.857999 0.000000 26 H 2.700029 2.554952 2.965850 3.733964 1.744154 26 26 H 0.000000 Stoichiometry C10H16 Framework group C1[X(C10H16)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.520906 1.179769 0.414684 2 6 0 2.161794 -0.123085 -0.002348 3 6 0 1.424688 -1.151261 -0.423045 4 6 0 -0.079369 -1.153943 -0.496946 5 6 0 -0.719267 0.018516 0.280750 6 6 0 0.058626 1.302519 -0.024469 7 1 0 -0.408344 2.157414 0.470973 8 1 0 0.024154 1.500847 -1.101049 9 1 0 -0.579545 -0.199666 1.349564 10 6 0 -2.216867 0.093566 0.043501 11 6 0 -3.027352 -1.038512 0.624084 12 1 0 -2.859424 -1.124383 1.702912 13 1 0 -4.094727 -0.890915 0.455728 14 1 0 -2.748210 -2.001100 0.185482 15 6 0 -2.807097 1.081884 -0.627237 16 1 0 -2.254845 1.910794 -1.050479 17 1 0 -3.880860 1.091657 -0.776831 18 1 0 -0.402398 -1.109937 -1.545773 19 1 0 -0.452210 -2.108440 -0.113214 20 1 0 1.924178 -2.066003 -0.733245 21 6 0 3.660875 -0.188371 0.091453 22 1 0 4.129298 0.563322 -0.553303 23 1 0 3.999318 0.022325 1.112199 24 1 0 4.042239 -1.169600 -0.195737 25 1 0 1.598277 1.283107 1.505862 26 1 0 2.101476 2.014092 0.004354 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0680161 0.7367153 0.6434385 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.17759 -10.17553 -10.17016 -10.16858 -10.16781 Alpha occ. eigenvalues -- -10.16310 -10.16303 -10.16197 -10.15756 -10.15118 Alpha occ. eigenvalues -- -0.84823 -0.80551 -0.75277 -0.74336 -0.68724 Alpha occ. eigenvalues -- -0.67845 -0.62127 -0.60345 -0.52822 -0.51035 Alpha occ. eigenvalues -- -0.48006 -0.45066 -0.44697 -0.43687 -0.42815 Alpha occ. eigenvalues -- -0.41521 -0.41230 -0.40588 -0.38901 -0.37226 Alpha occ. eigenvalues -- -0.36825 -0.36439 -0.35325 -0.32936 -0.31508 Alpha occ. eigenvalues -- -0.30808 -0.25051 -0.23718 Alpha virt. eigenvalues -- -0.00205 0.00369 0.01133 0.01245 0.02003 Alpha virt. eigenvalues -- 0.03021 0.03217 0.04337 0.04578 0.04933 Alpha virt. eigenvalues -- 0.05371 0.05772 0.06722 0.07307 0.07596 Alpha virt. eigenvalues -- 0.08611 0.08708 0.09551 0.09810 0.10130 Alpha virt. eigenvalues -- 0.10446 0.11296 0.12156 0.13415 0.13666 Alpha virt. eigenvalues -- 0.14085 0.14508 0.14900 0.15779 0.16331 Alpha virt. eigenvalues -- 0.17055 0.17853 0.18219 0.18381 0.18718 Alpha virt. eigenvalues -- 0.18900 0.19636 0.19679 0.20287 0.21055 Alpha virt. eigenvalues -- 0.21493 0.21503 0.21918 0.22323 0.22760 Alpha virt. eigenvalues -- 0.23332 0.23801 0.24217 0.24585 0.25283 Alpha virt. eigenvalues -- 0.25590 0.25821 0.26232 0.26938 0.27599 Alpha virt. eigenvalues -- 0.28125 0.28527 0.29335 0.29937 0.31723 Alpha virt. eigenvalues -- 0.31942 0.32570 0.34993 0.35509 0.36916 Alpha virt. eigenvalues -- 0.37722 0.39754 0.41784 0.42674 0.43731 Alpha virt. eigenvalues -- 0.44346 0.45368 0.45864 0.47086 0.48382 Alpha virt. eigenvalues -- 0.49587 0.50739 0.51723 0.51946 0.53265 Alpha virt. eigenvalues -- 0.54194 0.54868 0.55562 0.56538 0.57000 Alpha virt. eigenvalues -- 0.57230 0.58754 0.59371 0.60104 0.60948 Alpha virt. eigenvalues -- 0.61106 0.61896 0.62906 0.64070 0.65178 Alpha virt. eigenvalues -- 0.65691 0.66311 0.67447 0.67670 0.67999 Alpha virt. eigenvalues -- 0.68913 0.69180 0.69488 0.70542 0.71283 Alpha virt. eigenvalues -- 0.71940 0.72627 0.73173 0.74283 0.74367 Alpha virt. eigenvalues -- 0.75527 0.76160 0.77130 0.78385 0.78921 Alpha virt. eigenvalues -- 0.81265 0.82276 0.82909 0.84994 0.85608 Alpha virt. eigenvalues -- 0.86310 0.87047 0.88629 0.90370 0.91915 Alpha virt. eigenvalues -- 0.92697 0.94597 0.96789 0.97338 1.00277 Alpha virt. eigenvalues -- 1.02605 1.03482 1.04831 1.07009 1.08074 Alpha virt. eigenvalues -- 1.09508 1.12169 1.12448 1.12878 1.14307 Alpha virt. eigenvalues -- 1.16615 1.17362 1.19511 1.20677 1.21273 Alpha virt. eigenvalues -- 1.22973 1.24378 1.26350 1.28062 1.29796 Alpha virt. eigenvalues -- 1.31133 1.31362 1.31785 1.34018 1.35101 Alpha virt. eigenvalues -- 1.36131 1.36785 1.38229 1.40797 1.41259 Alpha virt. eigenvalues -- 1.41996 1.45538 1.45868 1.47701 1.48435 Alpha virt. eigenvalues -- 1.49375 1.50978 1.51609 1.57754 1.60556 Alpha virt. eigenvalues -- 1.61881 1.63504 1.65322 1.69907 1.74030 Alpha virt. eigenvalues -- 1.74317 1.74858 1.76422 1.78107 1.79668 Alpha virt. eigenvalues -- 1.84142 1.84916 1.87951 1.90008 1.92145 Alpha virt. eigenvalues -- 1.93678 1.96117 1.98551 1.98918 1.99698 Alpha virt. eigenvalues -- 2.03690 2.04754 2.05736 2.12756 2.15821 Alpha virt. eigenvalues -- 2.18135 2.21230 2.21716 2.23475 2.25609 Alpha virt. eigenvalues -- 2.26574 2.28270 2.29427 2.30899 2.32605 Alpha virt. eigenvalues -- 2.34258 2.35340 2.36601 2.36941 2.38364 Alpha virt. eigenvalues -- 2.38806 2.40597 2.41678 2.42857 2.45614 Alpha virt. eigenvalues -- 2.47204 2.48617 2.50125 2.52546 2.56182 Alpha virt. eigenvalues -- 2.58596 2.63102 2.65948 2.66764 2.71928 Alpha virt. eigenvalues -- 2.73209 2.75050 2.76147 2.78348 2.82287 Alpha virt. eigenvalues -- 2.84178 2.84559 2.86212 2.87313 2.89286 Alpha virt. eigenvalues -- 2.90855 2.92283 2.93011 2.94401 2.99821 Alpha virt. eigenvalues -- 3.00171 3.01066 3.05404 3.08456 3.12479 Alpha virt. eigenvalues -- 3.15732 3.17899 3.20133 3.20877 3.21375 Alpha virt. eigenvalues -- 3.22959 3.23975 3.25390 3.27576 3.28865 Alpha virt. eigenvalues -- 3.31073 3.33696 3.35150 3.37031 3.38567 Alpha virt. eigenvalues -- 3.40640 3.42581 3.44437 3.45713 3.48996 Alpha virt. eigenvalues -- 3.49500 3.50170 3.51444 3.52815 3.54273 Alpha virt. eigenvalues -- 3.56289 3.57164 3.57729 3.59659 3.60889 Alpha virt. eigenvalues -- 3.63888 3.64101 3.65971 3.66479 3.67964 Alpha virt. eigenvalues -- 3.69055 3.71500 3.72240 3.73800 3.74792 Alpha virt. eigenvalues -- 3.77294 3.79680 3.82076 3.83144 3.84309 Alpha virt. eigenvalues -- 3.87366 3.88899 3.89389 3.95170 3.96145 Alpha virt. eigenvalues -- 3.99131 4.04382 4.07078 4.09450 4.13393 Alpha virt. eigenvalues -- 4.14605 4.19361 4.21327 4.22714 4.24170 Alpha virt. eigenvalues -- 4.25102 4.27376 4.30448 4.33199 4.35933 Alpha virt. eigenvalues -- 4.41906 4.44208 4.55450 4.56313 4.66016 Alpha virt. eigenvalues -- 4.69240 4.94386 4.95750 23.73160 23.79428 Alpha virt. eigenvalues -- 23.92915 23.96358 23.98964 24.04892 24.12126 Alpha virt. eigenvalues -- 24.16651 24.22140 24.31615 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.518026 -0.075628 -0.078381 -0.032286 0.010568 -0.449416 2 C -0.075628 5.428179 0.156130 0.215536 -0.101743 0.206298 3 C -0.078381 0.156130 6.097447 -0.493121 0.006652 -0.020745 4 C -0.032286 0.215536 -0.493121 6.158433 0.194822 -0.058809 5 C 0.010568 -0.101743 0.006652 0.194822 6.313762 -0.459912 6 C -0.449416 0.206298 -0.020745 -0.058809 -0.459912 6.080785 7 H -0.005630 -0.000436 -0.012672 0.016462 -0.105106 0.452721 8 H -0.117708 0.021376 0.030929 -0.023352 -0.049477 0.480772 9 H -0.025704 0.005602 0.025159 -0.083104 0.456144 -0.060182 10 C -0.026216 -0.019049 0.077270 -0.039809 -0.670020 0.396629 11 C -0.017288 -0.005390 0.046501 -0.098494 -0.046670 -0.045882 12 H -0.000856 -0.001483 -0.003519 0.000159 -0.065773 0.005436 13 H 0.000728 0.000404 0.000769 0.006720 0.054781 -0.003107 14 H 0.003103 -0.000445 0.004489 -0.025915 0.023600 -0.000863 15 C -0.036820 0.022141 -0.041131 0.022431 -0.264276 0.055069 16 H 0.004899 -0.001892 0.000538 -0.005014 -0.031436 0.000997 17 H 0.001325 0.000217 0.001280 -0.000108 0.060420 0.001614 18 H 0.013553 -0.022144 -0.063428 0.456634 -0.018703 -0.032568 19 H -0.004317 0.015577 -0.035349 0.400494 -0.010784 0.014581 20 H 0.001008 -0.065794 0.380995 -0.003165 0.006326 -0.000705 21 C 0.006445 -0.162907 0.161384 -0.090718 0.049701 -0.085686 22 H -0.023672 -0.053160 0.036842 -0.006649 -0.001941 -0.001243 23 H -0.014808 -0.005926 -0.022961 0.004868 0.003836 -0.001813 24 H 0.011629 -0.064780 -0.022144 0.015861 -0.001644 0.000560 25 H 0.470480 -0.070962 -0.024542 0.009836 0.006794 -0.068886 26 H 0.400273 -0.072744 0.070120 -0.015981 0.019254 -0.059124 7 8 9 10 11 12 1 C -0.005630 -0.117708 -0.025704 -0.026216 -0.017288 -0.000856 2 C -0.000436 0.021376 0.005602 -0.019049 -0.005390 -0.001483 3 C -0.012672 0.030929 0.025159 0.077270 0.046501 -0.003519 4 C 0.016462 -0.023352 -0.083104 -0.039809 -0.098494 0.000159 5 C -0.105106 -0.049477 0.456144 -0.670020 -0.046670 -0.065773 6 C 0.452721 0.480772 -0.060182 0.396629 -0.045882 0.005436 7 H 0.590004 -0.044241 -0.007545 0.003653 -0.009789 -0.000051 8 H -0.044241 0.597318 0.009565 -0.025812 0.006314 0.000022 9 H -0.007545 0.009565 0.655777 -0.077541 0.004806 0.004572 10 C 0.003653 -0.025812 -0.077541 5.532112 0.281728 -0.012846 11 C -0.009789 0.006314 0.004806 0.281728 5.366505 0.413758 12 H -0.000051 0.000022 0.004572 -0.012846 0.413758 0.573972 13 H -0.000026 0.000012 -0.000112 -0.068859 0.419536 -0.025844 14 H 0.000042 -0.000031 -0.001423 -0.040045 0.386803 -0.042666 15 C 0.022080 0.004124 0.033873 0.522499 -0.151102 0.026474 16 H -0.000866 -0.000639 -0.000023 -0.018664 0.009341 -0.000521 17 H -0.000004 0.000008 -0.000404 -0.021895 -0.033195 0.000560 18 H -0.000381 0.001770 0.009187 -0.012165 0.004400 0.000155 19 H -0.000378 0.000155 -0.011936 -0.032189 -0.006420 0.000326 20 H 0.000120 -0.000253 -0.000172 0.000782 -0.000148 0.000000 21 C -0.000988 -0.000618 -0.002966 -0.032546 0.001079 -0.000146 22 H -0.000046 -0.000071 0.000024 0.000120 -0.000024 -0.000000 23 H 0.000040 0.000032 -0.000111 -0.001049 -0.000049 0.000000 24 H 0.000017 -0.000012 0.000011 0.000894 0.000038 0.000000 25 H -0.009256 0.009171 0.001088 -0.020387 0.000685 -0.000000 26 H -0.004399 -0.010001 0.000201 0.002364 0.000198 0.000002 13 14 15 16 17 18 1 C 0.000728 0.003103 -0.036820 0.004899 0.001325 0.013553 2 C 0.000404 -0.000445 0.022141 -0.001892 0.000217 -0.022144 3 C 0.000769 0.004489 -0.041131 0.000538 0.001280 -0.063428 4 C 0.006720 -0.025915 0.022431 -0.005014 -0.000108 0.456634 5 C 0.054781 0.023600 -0.264276 -0.031436 0.060420 -0.018703 6 C -0.003107 -0.000863 0.055069 0.000997 0.001614 -0.032568 7 H -0.000026 0.000042 0.022080 -0.000866 -0.000004 -0.000381 8 H 0.000012 -0.000031 0.004124 -0.000639 0.000008 0.001770 9 H -0.000112 -0.001423 0.033873 -0.000023 -0.000404 0.009187 10 C -0.068859 -0.040045 0.522499 -0.018664 -0.021895 -0.012165 11 C 0.419536 0.386803 -0.151102 0.009341 -0.033195 0.004400 12 H -0.025844 -0.042666 0.026474 -0.000521 0.000560 0.000155 13 H 0.565699 -0.026555 -0.042273 0.000342 0.004353 -0.000200 14 H -0.026555 0.586291 0.007727 -0.000435 0.000525 0.000345 15 C -0.042273 0.007727 5.602258 0.411643 0.353946 -0.001628 16 H 0.000342 -0.000435 0.411643 0.581409 -0.042609 0.000279 17 H 0.004353 0.000525 0.353946 -0.042609 0.590013 -0.000198 18 H -0.000200 0.000345 -0.001628 0.000279 -0.000198 0.587084 19 H 0.000011 0.000873 0.000831 0.000026 0.000010 -0.048532 20 H -0.000002 0.000040 0.000322 0.000004 -0.000001 0.000735 21 C 0.000004 0.000318 -0.002765 -0.000311 0.000034 0.001911 22 H -0.000000 0.000000 0.000010 -0.000000 0.000000 0.000180 23 H 0.000000 0.000000 0.000071 0.000000 -0.000000 -0.000077 24 H -0.000000 -0.000000 -0.000041 0.000000 0.000000 -0.000025 25 H 0.000001 -0.000000 0.000255 0.000027 0.000000 -0.000523 26 H -0.000001 -0.000001 -0.002092 0.000053 -0.000003 0.000507 19 20 21 22 23 24 1 C -0.004317 0.001008 0.006445 -0.023672 -0.014808 0.011629 2 C 0.015577 -0.065794 -0.162907 -0.053160 -0.005926 -0.064780 3 C -0.035349 0.380995 0.161384 0.036842 -0.022961 -0.022144 4 C 0.400494 -0.003165 -0.090718 -0.006649 0.004868 0.015861 5 C -0.010784 0.006326 0.049701 -0.001941 0.003836 -0.001644 6 C 0.014581 -0.000705 -0.085686 -0.001243 -0.001813 0.000560 7 H -0.000378 0.000120 -0.000988 -0.000046 0.000040 0.000017 8 H 0.000155 -0.000253 -0.000618 -0.000071 0.000032 -0.000012 9 H -0.011936 -0.000172 -0.002966 0.000024 -0.000111 0.000011 10 C -0.032189 0.000782 -0.032546 0.000120 -0.001049 0.000894 11 C -0.006420 -0.000148 0.001079 -0.000024 -0.000049 0.000038 12 H 0.000326 0.000000 -0.000146 -0.000000 0.000000 0.000000 13 H 0.000011 -0.000002 0.000004 -0.000000 0.000000 -0.000000 14 H 0.000873 0.000040 0.000318 0.000000 0.000000 -0.000000 15 C 0.000831 0.000322 -0.002765 0.000010 0.000071 -0.000041 16 H 0.000026 0.000004 -0.000311 -0.000000 0.000000 0.000000 17 H 0.000010 -0.000001 0.000034 0.000000 -0.000000 0.000000 18 H -0.048532 0.000735 0.001911 0.000180 -0.000077 -0.000025 19 H 0.617822 -0.006133 0.000032 -0.000036 0.000099 -0.000070 20 H -0.006133 0.614166 -0.002893 0.000258 0.000207 0.006312 21 C 0.000032 -0.002893 5.480590 0.405483 0.393884 0.427666 22 H -0.000036 0.000258 0.405483 0.584642 -0.042169 -0.026748 23 H 0.000099 0.000207 0.393884 -0.042169 0.588787 -0.027553 24 H -0.000070 0.006312 0.427666 -0.026748 -0.027553 0.568810 25 H 0.000465 -0.000464 0.011599 -0.001036 0.004652 -0.000317 26 H -0.000022 -0.000353 -0.011208 0.004608 -0.001298 0.000157 25 26 1 C 0.470480 0.400273 2 C -0.070962 -0.072744 3 C -0.024542 0.070120 4 C 0.009836 -0.015981 5 C 0.006794 0.019254 6 C -0.068886 -0.059124 7 H -0.009256 -0.004399 8 H 0.009171 -0.010001 9 H 0.001088 0.000201 10 C -0.020387 0.002364 11 C 0.000685 0.000198 12 H -0.000000 0.000002 13 H 0.000001 -0.000001 14 H -0.000000 -0.000001 15 C 0.000255 -0.002092 16 H 0.000027 0.000053 17 H 0.000000 -0.000003 18 H -0.000523 0.000507 19 H 0.000465 -0.000022 20 H -0.000464 -0.000353 21 C 0.011599 -0.011208 22 H -0.001036 0.004608 23 H 0.004652 -0.001298 24 H -0.000317 0.000157 25 H 0.607793 -0.048560 26 H -0.048560 0.614159 Mulliken charges: 1 1 C -0.533307 2 C 0.653023 3 C -0.278514 4 C -0.525731 5 C 0.620821 6 C -0.346524 7 H 0.116676 8 H 0.110649 9 H 0.065212 10 C 0.301041 11 C -0.527243 12 H 0.128268 13 H 0.113618 14 H 0.124222 15 C -0.543624 16 H 0.092852 17 H 0.084113 18 H 0.123833 19 H 0.104863 20 H 0.068808 21 C -0.546378 22 H 0.124628 23 H 0.121339 24 H 0.111380 25 H 0.122085 26 H 0.113890 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.297332 2 C 0.653023 3 C -0.209705 4 C -0.297035 5 C 0.686033 6 C -0.119199 10 C 0.301041 11 C -0.161135 15 C -0.366660 21 C -0.189030 Electronic spatial extent (au): = 1893.9325 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3137 Y= -0.1573 Z= 0.3460 Tot= 0.4928 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.9582 YY= -63.3409 ZZ= -65.4602 XY= 1.7893 XZ= -0.1858 YZ= -0.3072 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2949 YY= 0.9122 ZZ= -1.2071 XY= 1.7893 XZ= -0.1858 YZ= -0.3072 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0315 YYY= -2.4970 ZZZ= 4.7063 XYY= 2.8194 XXY= -2.0388 XXZ= 0.2200 XZZ= 1.5978 YZZ= 1.0846 YYZ= -3.4307 XYZ= 2.9727 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1978.2200 YYYY= -485.4255 ZZZZ= -191.0789 XXXY= 6.0601 XXXZ= 4.0965 YYYX= 1.0850 YYYZ= 0.2463 ZZZX= -2.3230 ZZZY= -0.4286 XXYY= -419.1656 XXZZ= -378.5079 YYZZ= -114.3183 XXYZ= -5.7198 YYXZ= -0.9815 ZZXY= 3.7352 N-N= 5.281273081157D+02 E-N=-1.961210911834D+03 KE= 3.889001204504D+02 B after Tr= 0.004663 0.010295 -0.000503 Rot= 0.999999 0.000354 0.000816 0.000530 Ang= 0.12 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,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 H,6,B7,1,A6,2,D5,0 H,5,B8,6,A7,1,D6,0 C,5,B9,6,A8,1,D7,0 C,10,B10,5,A9,6,D8,0 H,11,B11,10,A10,5,D9,0 H,11,B12,10,A11,5,D10,0 H,11,B13,10,A12,5,D11,0 C,10,B14,5,A13,6,D12,0 H,15,B15,10,A14,5,D13,0 H,15,B16,10,A15,5,D14,0 H,4,B17,3,A16,2,D15,0 H,4,B18,3,A17,2,D16,0 H,3,B19,2,A18,1,D17,0 C,2,B20,1,A19,6,D18,0 H,21,B21,2,A20,1,D19,0 H,21,B22,2,A21,1,D20,0 H,21,B23,2,A22,1,D21,0 H,1,B24,2,A23,3,D22,0 H,1,B25,2,A24,3,D23,0 Variables: B1=1.51065641 B2=1.3332131 B3=1.50587366 B4=1.54561963 B5=1.53172572 B6=1.09287215 B7=1.09523891 B8=1.09976798 B9=1.51813294 B10=1.50849703 B11=1.09519111 B12=1.0906036 B13=1.09401458 B14=1.3323035 B15=1.08222302 B16=1.08417796 B17=1.0983272 B18=1.09422375 B19=1.08741299 B20=1.50343119 B21=1.09552395 B22=1.0958369 B23=1.0912041 B24=1.09878741 B25=1.09614259 A1=121.1762114 A2=124.68550433 A3=112.79681013 A4=113.26455533 A5=109.91512541 A6=109.04919361 A7=107.18099719 A8=115.361967 A9=115.64324239 A10=110.82925163 A11=111.39885267 A12=111.64916782 A13=123.52981595 A14=122.61553466 A15=120.99142578 A16=109.91017651 A17=108.9454801 A18=118.99927546 A19=116.31107205 A20=111.08954914 A21=110.96011104 A22=111.78375472 A23=108.988958 A24=109.17184022 D1=-1.64766277 D2=-14.04864228 D3=-14.50824179 D4=168.53798665 D5=-74.59039642 D6=54.11970666 D7=172.74142161 D8=-166.80777424 D9=56.67056671 D10=177.23261196 D11=-62.09077391 D12=13.08713179 D13=-0.26763009 D14=179.68489034 D15=108.02568668 D16=-136.66445828 D17=178.80837749 D18=165.75541197 D19=-60.85027997 D20=57.44075355 D21=178.15159864 D22=108.4759598 D23=-137.07000294 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-311+G(2d,p)\C10H16\BESSELMAN\25-Dec -2021\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C10H16 UW- Bootcamp limonene\\0,1\C,0.0038719935,0.0780253669,0.0108478143\C,-0.0 048341201,-0.0189881744,1.5183607833\C,1.1316446715,-0.0847379153,2.21 22988819\C,2.5082141473,-0.1065526228,1.6021873438\C,2.4856111851,-0.3 916005323,0.0832479661\C,1.3759188968,0.4430231074,-0.5639979154\H,1.3 753662575,0.3007619101,-1.6475711634\H,1.5681793306,1.5059079315,-0.38 2724529\H,2.2072185931,-1.4490556702,-0.0341224241\C,3.8632413795,-0.2 325620934,-0.5344651081\C,4.8865431971,-1.2611049693,-0.1215289902\H,4 .5317420567,-2.2735968301,-0.3415743299\H,5.8335881423,-1.1111047415,- 0.6411654109\H,5.0841765594,-1.2246743852,0.9538694276\C,4.1785972426, 0.7391789018,-1.3896275124\H,3.4661572933,1.4881515933,-1.7100582872\H ,5.1781023903,0.8169511981,-1.8024020009\H,3.0121048323,0.852730003,1. 7816132549\H,3.1133373199,-0.8585912246,2.1175411004\H,1.0845564661,-0 .1340008047,3.2975743656\C,-1.3561998246,-0.0426548209,2.1768104415\H, -1.9162472223,0.873690501,1.9604060108\H,-1.9617312763,-0.8742848001,1 .7992104636\H,-1.2770287919,-0.1463143409,3.2601908193\H,-0.3414539663 ,-0.8760603215,-0.4108206014\H,-0.7389670587,0.8189830015,-0.306485613 5\\Version=ES64L-G16RevC.01\State=1-A\HF=-390.7922599\RMSD=8.961e-09\R MSF=6.080e-06\Dipole=-0.1183914,-0.1419963,0.058467\Quadrupole=1.02356 44,-0.4028316,-0.6207328,-0.96526,0.7643583,-0.4289442\PG=C01 [X(C10H1 6)]\\@ The archive entry for this job was punched. "THE ACADEMIC HIERARCHY" THE PRESIDENT: LEAPS TALL BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A LOCOMOTIVE, IS FASTER THAN A SPEEDING BULLET, WALKS ON WATER, GIVES POLICY TO GOD. THE VICE PRESIDENT FOR ACADEMIC AFFAIRS: LEAPS SHORT BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A SWITCH ENGINE, IS JUST AS FAST AS A SPEEDING BULLET, WALKS ON WATER IF SEA IS CALM, TALKS WITH GOD. PROFESSOR: LEAPS SHORT BUILDINGS WITH A RUNNING START AND FAVORABLE WINDS, IS ALMOST AS POWERFUL AS A SWITCH ENGINE, CAN FIRE A SPEEDING BULLET, WALKS ON WATER IN AN INDOOR SWIMMING POOL, TALKS WITH GOD IF SPECIAL REQUEST IS APPROVED. ASSOCIATE PROFESSOR: BARELY CLEARS A QUONSET HUT, LOSES TUG OF WAR WITH LOCOMOTIVE, MISFIRES FREQUENTLY, SWIMS WELL, IS OCCASIONALLY ADDRESSED BY GOD. ASSISTANT PROFESSOR: MAKES HIGH MARKS ON WALLS WHEN TRYING TO LEAP TALL BUILDINGS, IS RUN OVER BY LOCOMOTIVES, CAN SOMETIMES HANDLE A GUN WITHOUT INFLICTING SELF INJURY, DOG PADDLES, TALKS TO ANIMALS. GRADUATE STUDENT: RUNS INTO BUILDINGS, RECOGNIZES LOCOMOTIVES TWO OUT OF THREE TIMES, IS NOT ISSUED AMMUNITION, CAN STAY AFLOAT WITH A LIFE JACKET, TALKS TO WALLS. UNDERGRADUATE AND WORK STUDY STUDENT: FALLS OVER DOORSTEP WHEN TRYING TO ENTER BUILDINGS, SAYS, "LOOK AT THE CHOO-CHOO," WETS HIMSELF WITH A WATER PISTOL, PLAYS IN MUD PUDDLES, MUMBLES TO HIMSELF. DEPARTMENT SECRETARY: LIFTS TALL BUILDINGS AND WALKS UNDER THEM, KICKS LOCOMOTIVES OFF THE TRACKS, CATCHES SPEEDING BULLETS IN HER TEETH AND EATS THEM, FREEZES WATER WITH A SINGLE GLANCE, IS GOD. Job cpu time: 0 days 3 hours 26 minutes 6.3 seconds. Elapsed time: 0 days 0 hours 17 minutes 13.8 seconds. File lengths (MBytes): RWF= 85 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 16 at Sat Dec 25 06:05:49 2021. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=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=2,28=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: "/scratch/webmo-13362/672872/Gau-5492.chk" --------------------------- C10H16 UW-Bootcamp limonene --------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0038719935,0.0780253669,0.0108478143 C,0,-0.0048341201,-0.0189881744,1.5183607833 C,0,1.1316446715,-0.0847379153,2.2122988819 C,0,2.5082141473,-0.1065526228,1.6021873438 C,0,2.4856111851,-0.3916005323,0.0832479661 C,0,1.3759188968,0.4430231074,-0.5639979154 H,0,1.3753662575,0.3007619101,-1.6475711634 H,0,1.5681793306,1.5059079315,-0.382724529 H,0,2.2072185931,-1.4490556702,-0.0341224241 C,0,3.8632413795,-0.2325620934,-0.5344651081 C,0,4.8865431971,-1.2611049693,-0.1215289902 H,0,4.5317420567,-2.2735968301,-0.3415743299 H,0,5.8335881423,-1.1111047415,-0.6411654109 H,0,5.0841765594,-1.2246743852,0.9538694276 C,0,4.1785972426,0.7391789018,-1.3896275124 H,0,3.4661572933,1.4881515933,-1.7100582872 H,0,5.1781023903,0.8169511981,-1.8024020009 H,0,3.0121048323,0.852730003,1.7816132549 H,0,3.1133373199,-0.8585912246,2.1175411004 H,0,1.0845564661,-0.1340008047,3.2975743656 C,0,-1.3561998246,-0.0426548209,2.1768104415 H,0,-1.9162472223,0.873690501,1.9604060108 H,0,-1.9617312763,-0.8742848001,1.7992104636 H,0,-1.2770287919,-0.1463143409,3.2601908193 H,0,-0.3414539663,-0.8760603215,-0.4108206014 H,0,-0.7389670587,0.8189830015,-0.3064856135 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5107 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5317 calculate D2E/DX2 analytically ! ! R3 R(1,25) 1.0988 calculate D2E/DX2 analytically ! ! R4 R(1,26) 1.0961 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3332 calculate D2E/DX2 analytically ! ! R6 R(2,21) 1.5034 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5059 calculate D2E/DX2 analytically ! ! R8 R(3,20) 1.0874 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5456 calculate D2E/DX2 analytically ! ! R10 R(4,18) 1.0983 calculate D2E/DX2 analytically ! ! R11 R(4,19) 1.0942 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.532 calculate D2E/DX2 analytically ! ! R13 R(5,9) 1.0998 calculate D2E/DX2 analytically ! ! R14 R(5,10) 1.5181 calculate D2E/DX2 analytically ! ! R15 R(6,7) 1.0929 calculate D2E/DX2 analytically ! ! R16 R(6,8) 1.0952 calculate D2E/DX2 analytically ! ! R17 R(10,11) 1.5085 calculate D2E/DX2 analytically ! ! R18 R(10,15) 1.3323 calculate D2E/DX2 analytically ! ! R19 R(11,12) 1.0952 calculate D2E/DX2 analytically ! ! R20 R(11,13) 1.0906 calculate D2E/DX2 analytically ! ! R21 R(11,14) 1.094 calculate D2E/DX2 analytically ! ! R22 R(15,16) 1.0822 calculate D2E/DX2 analytically ! ! R23 R(15,17) 1.0842 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0955 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0958 calculate D2E/DX2 analytically ! ! R26 R(21,24) 1.0912 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 113.2646 calculate D2E/DX2 analytically ! ! A2 A(2,1,25) 108.989 calculate D2E/DX2 analytically ! ! A3 A(2,1,26) 109.1718 calculate D2E/DX2 analytically ! ! A4 A(6,1,25) 110.1455 calculate D2E/DX2 analytically ! ! A5 A(6,1,26) 109.7132 calculate D2E/DX2 analytically ! ! A6 A(25,1,26) 105.2403 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.1762 calculate D2E/DX2 analytically ! ! A8 A(1,2,21) 116.3111 calculate D2E/DX2 analytically ! ! A9 A(3,2,21) 122.5122 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 124.6855 calculate D2E/DX2 analytically ! ! A11 A(2,3,20) 118.9993 calculate D2E/DX2 analytically ! ! A12 A(4,3,20) 116.3138 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.7968 calculate D2E/DX2 analytically ! ! A14 A(3,4,18) 109.9102 calculate D2E/DX2 analytically ! ! A15 A(3,4,19) 108.9455 calculate D2E/DX2 analytically ! ! A16 A(5,4,18) 109.1673 calculate D2E/DX2 analytically ! ! A17 A(5,4,19) 110.132 calculate D2E/DX2 analytically ! ! A18 A(18,4,19) 105.6417 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 108.9848 calculate D2E/DX2 analytically ! ! A20 A(4,5,9) 106.6133 calculate D2E/DX2 analytically ! ! A21 A(4,5,10) 111.5477 calculate D2E/DX2 analytically ! ! A22 A(6,5,9) 107.181 calculate D2E/DX2 analytically ! ! A23 A(6,5,10) 115.362 calculate D2E/DX2 analytically ! ! A24 A(9,5,10) 106.6793 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 111.1286 calculate D2E/DX2 analytically ! ! A26 A(1,6,7) 109.9151 calculate D2E/DX2 analytically ! ! A27 A(1,6,8) 109.0492 calculate D2E/DX2 analytically ! ! A28 A(5,6,7) 110.3861 calculate D2E/DX2 analytically ! ! A29 A(5,6,8) 109.3676 calculate D2E/DX2 analytically ! ! A30 A(7,6,8) 106.8889 calculate D2E/DX2 analytically ! ! A31 A(5,10,11) 115.6432 calculate D2E/DX2 analytically ! ! A32 A(5,10,15) 123.5298 calculate D2E/DX2 analytically ! ! A33 A(11,10,15) 120.8269 calculate D2E/DX2 analytically ! ! A34 A(10,11,12) 110.8293 calculate D2E/DX2 analytically ! ! A35 A(10,11,13) 111.3989 calculate D2E/DX2 analytically ! ! A36 A(10,11,14) 111.6492 calculate D2E/DX2 analytically ! ! A37 A(12,11,13) 108.2245 calculate D2E/DX2 analytically ! ! A38 A(12,11,14) 106.6671 calculate D2E/DX2 analytically ! ! A39 A(13,11,14) 107.873 calculate D2E/DX2 analytically ! ! A40 A(10,15,16) 122.6155 calculate D2E/DX2 analytically ! ! A41 A(10,15,17) 120.9914 calculate D2E/DX2 analytically ! ! A42 A(16,15,17) 116.393 calculate D2E/DX2 analytically ! ! A43 A(2,21,22) 111.0895 calculate D2E/DX2 analytically ! ! A44 A(2,21,23) 110.9601 calculate D2E/DX2 analytically ! ! A45 A(2,21,24) 111.7838 calculate D2E/DX2 analytically ! ! A46 A(22,21,23) 106.5127 calculate D2E/DX2 analytically ! ! A47 A(22,21,24) 108.2201 calculate D2E/DX2 analytically ! ! A48 A(23,21,24) 108.0656 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -14.5082 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,21) 165.7554 calculate D2E/DX2 analytically ! ! D3 D(25,1,2,3) 108.476 calculate D2E/DX2 analytically ! ! D4 D(25,1,2,21) -71.2604 calculate D2E/DX2 analytically ! ! D5 D(26,1,2,3) -137.07 calculate D2E/DX2 analytically ! ! D6 D(26,1,2,21) 43.1937 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 46.0441 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,7) 168.538 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,8) -74.5904 calculate D2E/DX2 analytically ! ! D10 D(25,1,6,5) -76.2989 calculate D2E/DX2 analytically ! ! D11 D(25,1,6,7) 46.195 calculate D2E/DX2 analytically ! ! D12 D(25,1,6,8) 163.0666 calculate D2E/DX2 analytically ! ! D13 D(26,1,6,5) 168.3049 calculate D2E/DX2 analytically ! ! D14 D(26,1,6,7) -69.2013 calculate D2E/DX2 analytically ! ! D15 D(26,1,6,8) 47.6704 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -1.6477 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,20) 178.8084 calculate D2E/DX2 analytically ! ! D18 D(21,2,3,4) 178.0721 calculate D2E/DX2 analytically ! ! D19 D(21,2,3,20) -1.4719 calculate D2E/DX2 analytically ! ! D20 D(1,2,21,22) -60.8503 calculate D2E/DX2 analytically ! ! D21 D(1,2,21,23) 57.4408 calculate D2E/DX2 analytically ! ! D22 D(1,2,21,24) 178.1516 calculate D2E/DX2 analytically ! ! D23 D(3,2,21,22) 119.4172 calculate D2E/DX2 analytically ! ! D24 D(3,2,21,23) -122.2917 calculate D2E/DX2 analytically ! ! D25 D(3,2,21,24) -1.5809 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,5) -14.0486 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,18) 108.0257 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,19) -136.6645 calculate D2E/DX2 analytically ! ! D29 D(20,3,4,5) 165.5064 calculate D2E/DX2 analytically ! ! D30 D(20,3,4,18) -72.4193 calculate D2E/DX2 analytically ! ! D31 D(20,3,4,19) 42.8906 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,6) 44.2033 calculate D2E/DX2 analytically ! ! D33 D(3,4,5,9) -71.1779 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,10) 172.7286 calculate D2E/DX2 analytically ! ! D35 D(18,4,5,6) -78.2883 calculate D2E/DX2 analytically ! ! D36 D(18,4,5,9) 166.3305 calculate D2E/DX2 analytically ! ! D37 D(18,4,5,10) 50.2369 calculate D2E/DX2 analytically ! ! D38 D(19,4,5,6) 166.1526 calculate D2E/DX2 analytically ! ! D39 D(19,4,5,9) 50.7714 calculate D2E/DX2 analytically ! ! D40 D(19,4,5,10) -65.3221 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,1) -60.8949 calculate D2E/DX2 analytically ! ! D42 D(4,5,6,7) 176.884 calculate D2E/DX2 analytically ! ! D43 D(4,5,6,8) 59.5516 calculate D2E/DX2 analytically ! ! D44 D(9,5,6,1) 54.1197 calculate D2E/DX2 analytically ! ! D45 D(9,5,6,7) -68.1014 calculate D2E/DX2 analytically ! ! D46 D(9,5,6,8) 174.5662 calculate D2E/DX2 analytically ! ! D47 D(10,5,6,1) 172.7414 calculate D2E/DX2 analytically ! ! D48 D(10,5,6,7) 50.5203 calculate D2E/DX2 analytically ! ! D49 D(10,5,6,8) -66.8121 calculate D2E/DX2 analytically ! ! D50 D(4,5,10,11) 68.1454 calculate D2E/DX2 analytically ! ! D51 D(4,5,10,15) -111.9597 calculate D2E/DX2 analytically ! ! D52 D(6,5,10,11) -166.8078 calculate D2E/DX2 analytically ! ! D53 D(6,5,10,15) 13.0871 calculate D2E/DX2 analytically ! ! D54 D(9,5,10,11) -47.9078 calculate D2E/DX2 analytically ! ! D55 D(9,5,10,15) 131.9871 calculate D2E/DX2 analytically ! ! D56 D(5,10,11,12) 56.6706 calculate D2E/DX2 analytically ! ! D57 D(5,10,11,13) 177.2326 calculate D2E/DX2 analytically ! ! D58 D(5,10,11,14) -62.0908 calculate D2E/DX2 analytically ! ! D59 D(15,10,11,12) -123.2274 calculate D2E/DX2 analytically ! ! D60 D(15,10,11,13) -2.6654 calculate D2E/DX2 analytically ! ! D61 D(15,10,11,14) 118.0112 calculate D2E/DX2 analytically ! ! D62 D(5,10,15,16) -0.2676 calculate D2E/DX2 analytically ! ! D63 D(5,10,15,17) 179.6849 calculate D2E/DX2 analytically ! ! D64 D(11,10,15,16) 179.622 calculate D2E/DX2 analytically ! ! D65 D(11,10,15,17) -0.4254 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 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 0.003872 0.078025 0.010848 2 6 0 -0.004834 -0.018988 1.518361 3 6 0 1.131645 -0.084738 2.212299 4 6 0 2.508214 -0.106553 1.602187 5 6 0 2.485611 -0.391601 0.083248 6 6 0 1.375919 0.443023 -0.563998 7 1 0 1.375366 0.300762 -1.647571 8 1 0 1.568179 1.505908 -0.382725 9 1 0 2.207219 -1.449056 -0.034122 10 6 0 3.863241 -0.232562 -0.534465 11 6 0 4.886543 -1.261105 -0.121529 12 1 0 4.531742 -2.273597 -0.341574 13 1 0 5.833588 -1.111105 -0.641165 14 1 0 5.084177 -1.224674 0.953869 15 6 0 4.178597 0.739179 -1.389628 16 1 0 3.466157 1.488152 -1.710058 17 1 0 5.178102 0.816951 -1.802402 18 1 0 3.012105 0.852730 1.781613 19 1 0 3.113337 -0.858591 2.117541 20 1 0 1.084556 -0.134001 3.297574 21 6 0 -1.356200 -0.042655 2.176810 22 1 0 -1.916247 0.873691 1.960406 23 1 0 -1.961731 -0.874285 1.799210 24 1 0 -1.277029 -0.146314 3.260191 25 1 0 -0.341454 -0.876060 -0.410821 26 1 0 -0.738967 0.818983 -0.306486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510656 0.000000 3 C 2.478861 1.333213 0.000000 4 C 2.972904 2.515970 1.505874 0.000000 5 C 2.526820 2.898397 2.541702 1.545620 0.000000 6 C 1.531726 2.540896 2.836552 2.505291 1.531973 7 H 2.163553 3.468475 3.886722 3.465571 2.169734 8 H 2.154253 2.900656 3.074876 2.724623 2.158553 9 H 2.681182 3.057527 2.839829 2.137855 1.099768 10 C 3.910059 4.384258 3.876620 2.533231 1.518133 11 C 5.064708 5.306380 4.574916 3.156048 2.561727 12 H 5.114287 5.396586 4.782681 3.545272 2.812301 13 H 5.985377 6.320083 5.594994 4.135199 3.500202 14 H 5.328772 5.260262 4.301815 2.882030 2.864356 15 C 4.452728 5.150952 4.789220 3.529362 2.512812 16 H 4.115506 4.974127 4.827920 3.798909 2.776848 17 H 5.532318 6.212012 5.771021 4.424070 3.502254 18 H 3.575646 3.151367 2.144870 1.098327 2.170253 19 H 3.870941 3.284348 2.129538 1.094224 2.179557 20 H 3.466324 2.089402 1.087413 2.214022 3.515851 21 C 2.560421 1.503431 2.488453 3.907425 4.389109 22 H 2.849687 2.155407 3.204946 4.545883 4.949853 23 H 2.822894 2.154032 3.219162 4.539674 4.791280 24 H 3.499895 2.160709 2.627466 4.132629 4.930577 25 H 1.098787 2.137668 3.110782 3.572807 2.910516 26 H 1.096143 2.138039 3.264992 3.878638 3.466311 6 7 8 9 10 6 C 0.000000 7 H 1.092872 0.000000 8 H 1.095239 1.757666 0.000000 9 H 2.133492 2.521320 3.043305 0.000000 10 C 2.577608 2.777222 2.883160 2.114855 0.000000 11 C 3.927380 4.134803 4.328524 2.687331 1.508497 12 H 4.169978 4.277342 4.803025 2.485519 2.156368 13 H 4.721449 4.783509 5.010914 3.692326 2.159974 14 H 4.340082 4.780138 4.648096 3.050141 2.165666 15 C 2.936729 2.849008 2.901036 3.242237 1.332304 16 H 2.602853 2.405246 2.316128 3.608445 2.121450 17 H 4.016225 3.840732 3.939758 4.133733 2.106656 18 H 2.889093 3.839647 2.682521 3.040223 2.695647 19 H 3.450141 4.305893 3.772227 2.408185 2.826200 20 H 3.915302 4.972731 4.058053 3.753657 4.734483 21 C 3.900306 4.712248 4.183451 4.423137 5.884696 22 H 4.170905 4.917364 4.246315 5.135783 6.391453 23 H 4.296506 4.939358 4.783976 4.590383 6.307785 24 H 4.691468 5.596535 4.908755 4.968865 6.389775 25 H 2.170902 2.421143 3.053074 2.639310 4.255448 26 H 2.163423 2.556847 2.408444 3.728028 4.726314 11 12 13 14 15 11 C 0.000000 12 H 1.095191 0.000000 13 H 1.090604 1.770860 0.000000 14 H 1.094015 1.756017 1.765971 0.000000 15 C 2.471922 3.209353 2.592825 3.188851 0.000000 16 H 3.478410 4.142339 3.674696 4.132060 1.082223 17 H 2.688616 3.478978 2.344255 3.431339 1.084178 18 H 3.406430 4.073223 4.205624 3.048647 3.380882 19 H 2.884391 3.171965 3.882524 2.317834 3.998485 20 H 5.236004 5.450171 6.246736 4.762298 5.683783 21 C 6.763049 6.781388 7.795872 6.661171 6.630590 22 H 7.427635 7.535323 8.412344 7.377139 6.956145 23 H 7.123042 6.978985 8.171813 7.105082 7.104617 24 H 7.118174 7.158202 8.167758 6.851782 7.222795 25 H 5.250134 5.070103 6.183805 5.605477 4.898768 26 H 6.000612 6.111109 6.858260 6.298733 5.036070 16 17 18 19 20 16 H 0.000000 17 H 1.841139 0.000000 18 H 3.577946 4.187838 0.000000 19 H 4.503576 4.736734 1.746916 0.000000 20 H 5.777524 6.608418 2.643335 2.456311 0.000000 21 C 6.380145 7.698712 4.476604 4.543790 2.687331 22 H 6.543711 8.030675 4.931639 5.321862 3.436318 23 H 6.881718 8.173684 5.265162 5.085067 3.474620 24 H 7.062058 8.259930 4.645530 4.592200 2.361913 25 H 4.666414 5.938711 4.363696 4.281180 4.041825 26 H 4.483400 6.103235 4.293231 4.850815 4.150020 21 22 23 24 25 21 C 0.000000 22 H 1.095524 0.000000 23 H 1.095837 1.755981 0.000000 24 H 1.091204 1.771567 1.770091 0.000000 25 H 2.901742 3.341305 2.740354 3.857999 0.000000 26 H 2.700029 2.554952 2.965850 3.733964 1.744154 26 26 H 0.000000 Stoichiometry C10H16 Framework group C1[X(C10H16)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.520906 1.179769 0.414684 2 6 0 2.161794 -0.123085 -0.002348 3 6 0 1.424688 -1.151261 -0.423045 4 6 0 -0.079369 -1.153943 -0.496946 5 6 0 -0.719267 0.018516 0.280750 6 6 0 0.058626 1.302519 -0.024469 7 1 0 -0.408344 2.157414 0.470973 8 1 0 0.024154 1.500847 -1.101049 9 1 0 -0.579545 -0.199666 1.349564 10 6 0 -2.216867 0.093566 0.043501 11 6 0 -3.027352 -1.038512 0.624084 12 1 0 -2.859424 -1.124383 1.702912 13 1 0 -4.094727 -0.890915 0.455728 14 1 0 -2.748210 -2.001100 0.185482 15 6 0 -2.807097 1.081884 -0.627237 16 1 0 -2.254845 1.910794 -1.050479 17 1 0 -3.880860 1.091657 -0.776831 18 1 0 -0.402398 -1.109937 -1.545773 19 1 0 -0.452210 -2.108440 -0.113214 20 1 0 1.924178 -2.066003 -0.733245 21 6 0 3.660875 -0.188371 0.091453 22 1 0 4.129298 0.563322 -0.553303 23 1 0 3.999318 0.022325 1.112199 24 1 0 4.042239 -1.169600 -0.195737 25 1 0 1.598277 1.283107 1.505862 26 1 0 2.101476 2.014092 0.004354 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0680161 0.7367153 0.6434385 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 386 symmetry adapted cartesian basis functions of A symmetry. There are 366 symmetry adapted basis functions of A symmetry. 366 basis functions, 548 primitive gaussians, 386 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 528.1273081157 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 366 RedAO= T EigKep= 3.13D-06 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Initial guess from the checkpoint file: "/scratch/webmo-13362/672872/Gau-5492.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) = -390.792259939 A.U. after 1 cycles NFock= 1 Conv=0.34D-08 -V/T= 2.0049 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 366 NBasis= 366 NAE= 38 NBE= 38 NFC= 0 NFV= 0 NROrb= 366 NOA= 38 NOB= 38 NVA= 328 NVB= 328 **** Warning!!: The largest alpha MO coefficient is 0.13206063D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 27 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=11111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.54D-14 1.23D-09 XBig12= 1.08D+02 3.97D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.54D-14 1.23D-09 XBig12= 1.75D+01 7.64D-01. 78 vectors produced by pass 2 Test12= 1.54D-14 1.23D-09 XBig12= 2.37D-01 5.89D-02. 78 vectors produced by pass 3 Test12= 1.54D-14 1.23D-09 XBig12= 5.45D-04 2.81D-03. 78 vectors produced by pass 4 Test12= 1.54D-14 1.23D-09 XBig12= 8.23D-07 9.82D-05. 51 vectors produced by pass 5 Test12= 1.54D-14 1.23D-09 XBig12= 9.38D-10 2.66D-06. 12 vectors produced by pass 6 Test12= 1.54D-14 1.23D-09 XBig12= 1.04D-12 1.28D-07. 3 vectors produced by pass 7 Test12= 1.54D-14 1.23D-09 XBig12= 1.24D-15 4.56D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 456 with 81 vectors. Isotropic polarizability for W= 0.000000 118.81 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.17759 -10.17553 -10.17016 -10.16858 -10.16781 Alpha occ. eigenvalues -- -10.16310 -10.16303 -10.16197 -10.15756 -10.15118 Alpha occ. eigenvalues -- -0.84823 -0.80551 -0.75277 -0.74336 -0.68724 Alpha occ. eigenvalues -- -0.67846 -0.62127 -0.60345 -0.52822 -0.51035 Alpha occ. eigenvalues -- -0.48006 -0.45066 -0.44697 -0.43687 -0.42815 Alpha occ. eigenvalues -- -0.41521 -0.41230 -0.40588 -0.38901 -0.37226 Alpha occ. eigenvalues -- -0.36825 -0.36439 -0.35325 -0.32936 -0.31508 Alpha occ. eigenvalues -- -0.30808 -0.25051 -0.23718 Alpha virt. eigenvalues -- -0.00205 0.00369 0.01133 0.01245 0.02003 Alpha virt. eigenvalues -- 0.03021 0.03217 0.04337 0.04578 0.04933 Alpha virt. eigenvalues -- 0.05371 0.05772 0.06722 0.07307 0.07596 Alpha virt. eigenvalues -- 0.08611 0.08708 0.09551 0.09810 0.10130 Alpha virt. eigenvalues -- 0.10446 0.11296 0.12156 0.13415 0.13666 Alpha virt. eigenvalues -- 0.14085 0.14508 0.14900 0.15779 0.16331 Alpha virt. eigenvalues -- 0.17055 0.17853 0.18219 0.18381 0.18718 Alpha virt. eigenvalues -- 0.18900 0.19636 0.19679 0.20287 0.21055 Alpha virt. eigenvalues -- 0.21493 0.21503 0.21918 0.22323 0.22760 Alpha virt. eigenvalues -- 0.23332 0.23801 0.24217 0.24585 0.25283 Alpha virt. eigenvalues -- 0.25590 0.25821 0.26232 0.26938 0.27599 Alpha virt. eigenvalues -- 0.28125 0.28527 0.29335 0.29937 0.31723 Alpha virt. eigenvalues -- 0.31942 0.32570 0.34993 0.35509 0.36916 Alpha virt. eigenvalues -- 0.37722 0.39754 0.41784 0.42674 0.43731 Alpha virt. eigenvalues -- 0.44346 0.45368 0.45864 0.47086 0.48382 Alpha virt. eigenvalues -- 0.49587 0.50739 0.51723 0.51946 0.53265 Alpha virt. eigenvalues -- 0.54194 0.54868 0.55562 0.56538 0.57000 Alpha virt. eigenvalues -- 0.57230 0.58754 0.59371 0.60104 0.60948 Alpha virt. eigenvalues -- 0.61106 0.61896 0.62906 0.64070 0.65178 Alpha virt. eigenvalues -- 0.65691 0.66311 0.67447 0.67670 0.67999 Alpha virt. eigenvalues -- 0.68913 0.69180 0.69488 0.70542 0.71283 Alpha virt. eigenvalues -- 0.71940 0.72627 0.73173 0.74283 0.74367 Alpha virt. eigenvalues -- 0.75527 0.76160 0.77130 0.78385 0.78921 Alpha virt. eigenvalues -- 0.81265 0.82276 0.82909 0.84994 0.85608 Alpha virt. eigenvalues -- 0.86310 0.87047 0.88629 0.90370 0.91915 Alpha virt. eigenvalues -- 0.92697 0.94597 0.96789 0.97338 1.00277 Alpha virt. eigenvalues -- 1.02605 1.03482 1.04831 1.07009 1.08074 Alpha virt. eigenvalues -- 1.09508 1.12169 1.12448 1.12878 1.14307 Alpha virt. eigenvalues -- 1.16615 1.17362 1.19511 1.20677 1.21273 Alpha virt. eigenvalues -- 1.22973 1.24378 1.26350 1.28062 1.29796 Alpha virt. eigenvalues -- 1.31133 1.31362 1.31785 1.34018 1.35101 Alpha virt. eigenvalues -- 1.36131 1.36785 1.38229 1.40797 1.41259 Alpha virt. eigenvalues -- 1.41996 1.45538 1.45868 1.47701 1.48435 Alpha virt. eigenvalues -- 1.49375 1.50978 1.51609 1.57754 1.60556 Alpha virt. eigenvalues -- 1.61881 1.63504 1.65322 1.69907 1.74030 Alpha virt. eigenvalues -- 1.74317 1.74858 1.76422 1.78107 1.79668 Alpha virt. eigenvalues -- 1.84142 1.84916 1.87951 1.90008 1.92145 Alpha virt. eigenvalues -- 1.93678 1.96117 1.98551 1.98918 1.99698 Alpha virt. eigenvalues -- 2.03690 2.04754 2.05736 2.12756 2.15821 Alpha virt. eigenvalues -- 2.18135 2.21230 2.21716 2.23475 2.25609 Alpha virt. eigenvalues -- 2.26574 2.28270 2.29427 2.30899 2.32605 Alpha virt. eigenvalues -- 2.34258 2.35340 2.36601 2.36941 2.38364 Alpha virt. eigenvalues -- 2.38806 2.40597 2.41678 2.42857 2.45614 Alpha virt. eigenvalues -- 2.47204 2.48617 2.50125 2.52546 2.56182 Alpha virt. eigenvalues -- 2.58596 2.63102 2.65948 2.66764 2.71928 Alpha virt. eigenvalues -- 2.73209 2.75050 2.76147 2.78348 2.82287 Alpha virt. eigenvalues -- 2.84178 2.84559 2.86212 2.87313 2.89286 Alpha virt. eigenvalues -- 2.90855 2.92283 2.93011 2.94401 2.99821 Alpha virt. eigenvalues -- 3.00171 3.01066 3.05404 3.08456 3.12479 Alpha virt. eigenvalues -- 3.15732 3.17899 3.20133 3.20877 3.21375 Alpha virt. eigenvalues -- 3.22959 3.23975 3.25390 3.27576 3.28865 Alpha virt. eigenvalues -- 3.31073 3.33696 3.35150 3.37031 3.38567 Alpha virt. eigenvalues -- 3.40640 3.42581 3.44437 3.45713 3.48996 Alpha virt. eigenvalues -- 3.49500 3.50170 3.51444 3.52815 3.54273 Alpha virt. eigenvalues -- 3.56289 3.57164 3.57729 3.59659 3.60889 Alpha virt. eigenvalues -- 3.63888 3.64101 3.65971 3.66479 3.67964 Alpha virt. eigenvalues -- 3.69055 3.71500 3.72240 3.73800 3.74792 Alpha virt. eigenvalues -- 3.77294 3.79680 3.82076 3.83144 3.84309 Alpha virt. eigenvalues -- 3.87366 3.88899 3.89389 3.95170 3.96145 Alpha virt. eigenvalues -- 3.99131 4.04382 4.07078 4.09450 4.13393 Alpha virt. eigenvalues -- 4.14605 4.19361 4.21327 4.22714 4.24170 Alpha virt. eigenvalues -- 4.25102 4.27376 4.30448 4.33199 4.35933 Alpha virt. eigenvalues -- 4.41906 4.44208 4.55450 4.56313 4.66016 Alpha virt. eigenvalues -- 4.69240 4.94386 4.95750 23.73160 23.79428 Alpha virt. eigenvalues -- 23.92915 23.96358 23.98964 24.04892 24.12126 Alpha virt. eigenvalues -- 24.16651 24.22139 24.31615 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.518026 -0.075628 -0.078381 -0.032286 0.010568 -0.449416 2 C -0.075628 5.428180 0.156131 0.215536 -0.101743 0.206299 3 C -0.078381 0.156131 6.097447 -0.493121 0.006652 -0.020744 4 C -0.032286 0.215536 -0.493121 6.158433 0.194822 -0.058809 5 C 0.010568 -0.101743 0.006652 0.194822 6.313762 -0.459912 6 C -0.449416 0.206299 -0.020744 -0.058809 -0.459912 6.080786 7 H -0.005630 -0.000436 -0.012672 0.016462 -0.105106 0.452721 8 H -0.117708 0.021376 0.030929 -0.023352 -0.049477 0.480772 9 H -0.025704 0.005602 0.025159 -0.083105 0.456144 -0.060182 10 C -0.026216 -0.019049 0.077270 -0.039809 -0.670019 0.396629 11 C -0.017288 -0.005390 0.046501 -0.098494 -0.046669 -0.045882 12 H -0.000856 -0.001483 -0.003519 0.000159 -0.065773 0.005436 13 H 0.000728 0.000404 0.000769 0.006720 0.054781 -0.003107 14 H 0.003103 -0.000445 0.004489 -0.025915 0.023600 -0.000863 15 C -0.036820 0.022141 -0.041131 0.022431 -0.264276 0.055070 16 H 0.004899 -0.001892 0.000538 -0.005014 -0.031436 0.000997 17 H 0.001325 0.000217 0.001280 -0.000108 0.060420 0.001614 18 H 0.013553 -0.022144 -0.063428 0.456634 -0.018703 -0.032568 19 H -0.004317 0.015577 -0.035349 0.400494 -0.010784 0.014581 20 H 0.001008 -0.065794 0.380995 -0.003165 0.006326 -0.000705 21 C 0.006445 -0.162907 0.161384 -0.090717 0.049701 -0.085686 22 H -0.023672 -0.053160 0.036842 -0.006649 -0.001941 -0.001243 23 H -0.014808 -0.005926 -0.022961 0.004868 0.003836 -0.001813 24 H 0.011629 -0.064780 -0.022144 0.015861 -0.001644 0.000560 25 H 0.470480 -0.070962 -0.024542 0.009836 0.006794 -0.068886 26 H 0.400273 -0.072744 0.070120 -0.015981 0.019254 -0.059124 7 8 9 10 11 12 1 C -0.005630 -0.117708 -0.025704 -0.026216 -0.017288 -0.000856 2 C -0.000436 0.021376 0.005602 -0.019049 -0.005390 -0.001483 3 C -0.012672 0.030929 0.025159 0.077270 0.046501 -0.003519 4 C 0.016462 -0.023352 -0.083105 -0.039809 -0.098494 0.000159 5 C -0.105106 -0.049477 0.456144 -0.670019 -0.046669 -0.065773 6 C 0.452721 0.480772 -0.060182 0.396629 -0.045882 0.005436 7 H 0.590004 -0.044241 -0.007545 0.003653 -0.009789 -0.000051 8 H -0.044241 0.597318 0.009565 -0.025812 0.006314 0.000022 9 H -0.007545 0.009565 0.655777 -0.077541 0.004806 0.004572 10 C 0.003653 -0.025812 -0.077541 5.532111 0.281728 -0.012846 11 C -0.009789 0.006314 0.004806 0.281728 5.366504 0.413758 12 H -0.000051 0.000022 0.004572 -0.012846 0.413758 0.573972 13 H -0.000026 0.000012 -0.000112 -0.068859 0.419536 -0.025844 14 H 0.000042 -0.000031 -0.001423 -0.040045 0.386803 -0.042666 15 C 0.022080 0.004124 0.033873 0.522499 -0.151102 0.026474 16 H -0.000866 -0.000639 -0.000023 -0.018664 0.009341 -0.000521 17 H -0.000004 0.000008 -0.000404 -0.021895 -0.033195 0.000560 18 H -0.000381 0.001770 0.009187 -0.012166 0.004400 0.000155 19 H -0.000378 0.000155 -0.011936 -0.032189 -0.006420 0.000326 20 H 0.000120 -0.000253 -0.000172 0.000782 -0.000148 0.000000 21 C -0.000988 -0.000618 -0.002966 -0.032546 0.001079 -0.000146 22 H -0.000046 -0.000071 0.000024 0.000120 -0.000024 -0.000000 23 H 0.000040 0.000032 -0.000111 -0.001049 -0.000049 0.000000 24 H 0.000017 -0.000012 0.000011 0.000894 0.000038 0.000000 25 H -0.009256 0.009171 0.001088 -0.020387 0.000685 -0.000000 26 H -0.004399 -0.010001 0.000201 0.002364 0.000198 0.000002 13 14 15 16 17 18 1 C 0.000728 0.003103 -0.036820 0.004899 0.001325 0.013553 2 C 0.000404 -0.000445 0.022141 -0.001892 0.000217 -0.022144 3 C 0.000769 0.004489 -0.041131 0.000538 0.001280 -0.063428 4 C 0.006720 -0.025915 0.022431 -0.005014 -0.000108 0.456634 5 C 0.054781 0.023600 -0.264276 -0.031436 0.060420 -0.018703 6 C -0.003107 -0.000863 0.055070 0.000997 0.001614 -0.032568 7 H -0.000026 0.000042 0.022080 -0.000866 -0.000004 -0.000381 8 H 0.000012 -0.000031 0.004124 -0.000639 0.000008 0.001770 9 H -0.000112 -0.001423 0.033873 -0.000023 -0.000404 0.009187 10 C -0.068859 -0.040045 0.522499 -0.018664 -0.021895 -0.012166 11 C 0.419536 0.386803 -0.151102 0.009341 -0.033195 0.004400 12 H -0.025844 -0.042666 0.026474 -0.000521 0.000560 0.000155 13 H 0.565699 -0.026555 -0.042273 0.000342 0.004353 -0.000200 14 H -0.026555 0.586290 0.007727 -0.000435 0.000525 0.000345 15 C -0.042273 0.007727 5.602258 0.411643 0.353946 -0.001628 16 H 0.000342 -0.000435 0.411643 0.581409 -0.042609 0.000279 17 H 0.004353 0.000525 0.353946 -0.042609 0.590013 -0.000198 18 H -0.000200 0.000345 -0.001628 0.000279 -0.000198 0.587084 19 H 0.000011 0.000873 0.000831 0.000026 0.000010 -0.048532 20 H -0.000002 0.000040 0.000322 0.000004 -0.000001 0.000735 21 C 0.000004 0.000318 -0.002765 -0.000311 0.000034 0.001911 22 H -0.000000 0.000000 0.000010 -0.000000 0.000000 0.000180 23 H 0.000000 0.000000 0.000071 0.000000 -0.000000 -0.000077 24 H -0.000000 -0.000000 -0.000041 0.000000 0.000000 -0.000025 25 H 0.000001 -0.000000 0.000255 0.000027 0.000000 -0.000523 26 H -0.000001 -0.000001 -0.002092 0.000053 -0.000003 0.000507 19 20 21 22 23 24 1 C -0.004317 0.001008 0.006445 -0.023672 -0.014808 0.011629 2 C 0.015577 -0.065794 -0.162907 -0.053160 -0.005926 -0.064780 3 C -0.035349 0.380995 0.161384 0.036842 -0.022961 -0.022144 4 C 0.400494 -0.003165 -0.090717 -0.006649 0.004868 0.015861 5 C -0.010784 0.006326 0.049701 -0.001941 0.003836 -0.001644 6 C 0.014581 -0.000705 -0.085686 -0.001243 -0.001813 0.000560 7 H -0.000378 0.000120 -0.000988 -0.000046 0.000040 0.000017 8 H 0.000155 -0.000253 -0.000618 -0.000071 0.000032 -0.000012 9 H -0.011936 -0.000172 -0.002966 0.000024 -0.000111 0.000011 10 C -0.032189 0.000782 -0.032546 0.000120 -0.001049 0.000894 11 C -0.006420 -0.000148 0.001079 -0.000024 -0.000049 0.000038 12 H 0.000326 0.000000 -0.000146 -0.000000 0.000000 0.000000 13 H 0.000011 -0.000002 0.000004 -0.000000 0.000000 -0.000000 14 H 0.000873 0.000040 0.000318 0.000000 0.000000 -0.000000 15 C 0.000831 0.000322 -0.002765 0.000010 0.000071 -0.000041 16 H 0.000026 0.000004 -0.000311 -0.000000 0.000000 0.000000 17 H 0.000010 -0.000001 0.000034 0.000000 -0.000000 0.000000 18 H -0.048532 0.000735 0.001911 0.000180 -0.000077 -0.000025 19 H 0.617822 -0.006133 0.000032 -0.000036 0.000099 -0.000070 20 H -0.006133 0.614166 -0.002893 0.000258 0.000207 0.006312 21 C 0.000032 -0.002893 5.480590 0.405483 0.393884 0.427666 22 H -0.000036 0.000258 0.405483 0.584642 -0.042169 -0.026748 23 H 0.000099 0.000207 0.393884 -0.042169 0.588787 -0.027553 24 H -0.000070 0.006312 0.427666 -0.026748 -0.027553 0.568810 25 H 0.000465 -0.000464 0.011599 -0.001036 0.004652 -0.000317 26 H -0.000022 -0.000353 -0.011208 0.004608 -0.001298 0.000157 25 26 1 C 0.470480 0.400273 2 C -0.070962 -0.072744 3 C -0.024542 0.070120 4 C 0.009836 -0.015981 5 C 0.006794 0.019254 6 C -0.068886 -0.059124 7 H -0.009256 -0.004399 8 H 0.009171 -0.010001 9 H 0.001088 0.000201 10 C -0.020387 0.002364 11 C 0.000685 0.000198 12 H -0.000000 0.000002 13 H 0.000001 -0.000001 14 H -0.000000 -0.000001 15 C 0.000255 -0.002092 16 H 0.000027 0.000053 17 H 0.000000 -0.000003 18 H -0.000523 0.000507 19 H 0.000465 -0.000022 20 H -0.000464 -0.000353 21 C 0.011599 -0.011208 22 H -0.001036 0.004608 23 H 0.004652 -0.001298 24 H -0.000317 0.000157 25 H 0.607793 -0.048560 26 H -0.048560 0.614159 Mulliken charges: 1 1 C -0.533307 2 C 0.653022 3 C -0.278513 4 C -0.525731 5 C 0.620821 6 C -0.346525 7 H 0.116676 8 H 0.110649 9 H 0.065212 10 C 0.301041 11 C -0.527243 12 H 0.128268 13 H 0.113618 14 H 0.124222 15 C -0.543625 16 H 0.092852 17 H 0.084113 18 H 0.123833 19 H 0.104863 20 H 0.068808 21 C -0.546378 22 H 0.124628 23 H 0.121339 24 H 0.111381 25 H 0.122085 26 H 0.113890 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.297332 2 C 0.653022 3 C -0.209705 4 C -0.297035 5 C 0.686033 6 C -0.119199 10 C 0.301041 11 C -0.161135 15 C -0.366661 21 C -0.189030 APT charges: 1 1 C 0.105090 2 C 0.049899 3 C -0.045723 4 C 0.080354 5 C 0.048674 6 C 0.063465 7 H -0.033918 8 H -0.029914 9 H -0.052821 10 C 0.156621 11 C 0.030905 12 H -0.015288 13 H -0.019902 14 H -0.003625 15 C -0.202156 16 H 0.037958 17 H 0.015803 18 H -0.035635 19 H -0.033986 20 H -0.020272 21 C 0.077208 22 H -0.031847 23 H -0.029099 24 H -0.020817 25 H -0.045533 26 H -0.045442 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.014114 2 C 0.049899 3 C -0.065995 4 C 0.010734 5 C -0.004147 6 C -0.000367 10 C 0.156621 11 C -0.007910 15 C -0.148395 21 C -0.004555 Electronic spatial extent (au): = 1893.9325 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3137 Y= -0.1573 Z= 0.3460 Tot= 0.4928 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.9582 YY= -63.3409 ZZ= -65.4602 XY= 1.7893 XZ= -0.1858 YZ= -0.3072 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2949 YY= 0.9122 ZZ= -1.2071 XY= 1.7893 XZ= -0.1858 YZ= -0.3072 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0315 YYY= -2.4970 ZZZ= 4.7063 XYY= 2.8194 XXY= -2.0388 XXZ= 0.2200 XZZ= 1.5978 YZZ= 1.0846 YYZ= -3.4307 XYZ= 2.9727 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1978.2198 YYYY= -485.4255 ZZZZ= -191.0789 XXXY= 6.0601 XXXZ= 4.0965 YYYX= 1.0850 YYYZ= 0.2463 ZZZX= -2.3230 ZZZY= -0.4286 XXYY= -419.1656 XXZZ= -378.5078 YYZZ= -114.3183 XXYZ= -5.7198 YYXZ= -0.9815 ZZXY= 3.7352 N-N= 5.281273081157D+02 E-N=-1.961210917189D+03 KE= 3.889001219681D+02 Exact polarizability: 143.593 1.173 118.232 6.213 -1.282 94.590 Approx polarizability: 173.013 4.083 183.179 12.704 -2.654 153.445 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 --- -3.9663 -1.1847 -0.0004 -0.0003 0.0003 9.6881 Low frequencies --- 46.8790 76.0809 172.7612 Diagonal vibrational polarizability: 1.6857521 2.3798692 5.7554862 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 -- 46.8196 76.0797 172.7610 Red. masses -- 2.5210 2.9514 1.1798 Frc consts -- 0.0033 0.0101 0.0207 IR Inten -- 0.1028 0.0332 0.0882 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.10 -0.00 0.04 -0.11 -0.02 -0.03 0.07 2 6 -0.00 0.00 -0.00 -0.01 -0.01 0.01 -0.01 -0.00 0.02 3 6 0.00 0.04 -0.10 0.00 0.00 -0.05 0.00 0.01 -0.02 4 6 0.00 0.04 -0.12 0.01 0.06 -0.17 -0.00 -0.02 0.02 5 6 0.00 -0.03 -0.01 0.02 0.01 -0.10 0.00 0.01 -0.03 6 6 -0.00 0.00 0.09 -0.00 0.02 -0.11 0.02 -0.00 -0.05 7 1 -0.02 -0.04 0.14 -0.01 0.02 -0.11 -0.01 0.02 -0.12 8 1 0.01 0.08 0.10 -0.02 0.02 -0.11 0.10 -0.05 -0.06 9 1 0.01 -0.11 -0.03 0.11 -0.02 -0.12 0.00 0.05 -0.02 10 6 0.00 -0.02 -0.01 0.00 -0.01 0.04 0.00 0.01 -0.01 11 6 -0.02 0.10 0.20 0.08 -0.03 0.10 0.02 0.02 0.04 12 1 -0.12 0.38 0.23 0.20 -0.05 0.08 0.42 -0.28 -0.05 13 1 -0.01 0.02 0.06 0.06 -0.04 0.22 -0.02 0.25 0.48 14 1 0.06 -0.00 0.47 0.04 -0.02 0.04 -0.32 0.08 -0.31 15 6 0.03 -0.11 -0.17 -0.08 0.00 0.12 -0.01 -0.01 -0.03 16 1 0.05 -0.20 -0.30 -0.13 0.02 0.09 -0.01 -0.04 -0.10 17 1 0.03 -0.11 -0.18 -0.09 -0.01 0.23 -0.02 -0.00 0.01 18 1 0.01 0.15 -0.12 0.07 0.18 -0.19 -0.02 -0.08 0.02 19 1 -0.00 0.01 -0.22 -0.05 0.04 -0.29 0.02 -0.00 0.08 20 1 0.01 0.06 -0.17 0.00 -0.02 0.04 0.01 0.03 -0.07 21 6 -0.00 -0.00 0.01 -0.03 -0.08 0.24 -0.00 0.02 -0.01 22 1 0.00 0.05 0.09 0.11 -0.11 0.31 -0.03 0.14 0.11 23 1 -0.02 -0.09 0.04 -0.18 -0.10 0.29 -0.00 -0.14 0.03 24 1 0.00 0.02 -0.07 -0.03 -0.10 0.30 0.02 0.08 -0.17 25 1 -0.02 -0.12 0.10 0.00 0.13 -0.12 -0.13 -0.11 0.08 26 1 -0.00 0.00 0.17 0.02 -0.01 -0.19 0.02 0.00 0.18 4 5 6 A A A Frequencies -- 177.0892 183.4519 201.0507 Red. masses -- 2.7257 1.1070 1.9142 Frc consts -- 0.0504 0.0220 0.0456 IR Inten -- 0.1966 0.6141 0.1158 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.05 0.04 0.00 -0.01 0.01 -0.02 -0.05 0.13 2 6 0.01 -0.00 0.02 -0.00 -0.01 0.02 -0.01 -0.03 0.06 3 6 0.07 -0.03 -0.02 0.00 -0.02 0.03 -0.03 0.00 0.01 4 6 0.06 -0.11 -0.05 0.01 0.01 -0.05 -0.02 0.02 0.01 5 6 0.00 -0.11 -0.09 0.00 -0.02 -0.01 -0.00 0.08 -0.06 6 6 -0.01 -0.11 -0.11 -0.01 -0.00 0.04 0.06 0.04 -0.10 7 1 -0.08 -0.09 -0.21 -0.01 -0.03 0.08 0.04 0.10 -0.22 8 1 0.09 -0.18 -0.13 -0.02 0.05 0.05 0.21 -0.05 -0.12 9 1 0.01 -0.08 -0.08 0.00 -0.06 -0.02 -0.00 0.14 -0.05 10 6 -0.01 -0.00 -0.02 -0.00 -0.00 -0.00 -0.00 0.02 -0.03 11 6 -0.10 0.10 0.04 -0.01 0.01 0.01 0.12 -0.04 0.01 12 1 -0.25 0.28 0.08 0.14 -0.11 -0.02 -0.02 0.15 0.04 13 1 -0.08 0.10 -0.12 -0.03 0.13 0.19 0.11 -0.27 -0.16 14 1 -0.06 0.02 0.25 -0.17 0.03 -0.13 0.36 -0.06 0.20 15 6 0.04 0.12 0.12 0.01 -0.00 -0.01 -0.10 -0.00 0.02 16 1 0.09 0.09 0.13 0.02 -0.02 -0.04 -0.17 0.05 0.02 17 1 0.03 0.26 0.23 0.01 0.01 0.00 -0.11 -0.07 0.06 18 1 0.08 -0.17 -0.06 0.07 0.10 -0.07 -0.02 -0.05 0.01 19 1 0.10 -0.12 -0.02 -0.05 -0.00 -0.14 -0.03 0.06 0.08 20 1 0.12 0.01 -0.04 0.01 -0.03 0.06 -0.04 0.02 -0.06 21 6 0.02 0.15 0.02 0.00 0.02 -0.02 -0.01 -0.03 -0.05 22 1 -0.07 0.19 0.00 -0.04 -0.30 -0.43 -0.06 -0.16 -0.24 23 1 -0.01 0.22 0.02 0.06 0.54 -0.15 0.09 0.16 -0.12 24 1 0.13 0.19 0.05 -0.01 -0.12 0.44 -0.05 -0.09 0.10 25 1 -0.20 -0.12 0.06 0.02 -0.00 0.01 -0.21 -0.19 0.16 26 1 -0.06 -0.00 0.16 -0.00 -0.01 -0.00 0.08 -0.02 0.34 7 8 9 A A A Frequencies -- 261.9202 303.7859 324.2374 Red. masses -- 2.1123 3.4099 2.2525 Frc consts -- 0.0854 0.1854 0.1395 IR Inten -- 1.6051 0.4057 1.5013 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.01 -0.08 -0.01 -0.01 0.02 -0.07 -0.04 2 6 0.03 -0.04 0.09 -0.15 -0.05 0.04 -0.01 -0.06 -0.08 3 6 0.02 -0.08 0.21 -0.11 -0.09 0.06 0.01 -0.09 -0.03 4 6 0.03 0.04 -0.09 -0.08 -0.00 -0.06 -0.00 -0.08 0.04 5 6 -0.02 -0.00 -0.07 0.06 -0.01 0.03 -0.01 0.01 -0.06 6 6 -0.00 0.01 0.02 -0.03 0.00 -0.02 -0.01 0.03 0.13 7 1 0.01 -0.02 0.09 -0.07 -0.01 -0.05 0.04 -0.09 0.39 8 1 -0.02 0.09 0.04 -0.04 -0.04 -0.03 -0.13 0.31 0.18 9 1 -0.04 -0.06 -0.07 0.13 -0.04 0.01 -0.12 -0.01 -0.05 10 6 -0.03 -0.00 -0.05 0.12 0.02 0.05 -0.00 0.05 -0.10 11 6 -0.01 0.01 0.01 0.18 -0.03 0.00 0.12 0.04 0.01 12 1 0.03 0.05 0.01 0.17 -0.03 0.00 0.25 0.13 0.00 13 1 -0.02 0.00 0.05 0.17 -0.13 -0.02 0.09 -0.08 0.11 14 1 -0.03 -0.01 0.04 0.28 0.01 -0.01 0.17 0.03 0.06 15 6 -0.09 0.01 0.01 0.24 0.04 -0.02 -0.10 0.06 -0.02 16 1 -0.13 0.02 -0.01 0.34 -0.00 0.04 -0.17 0.10 -0.05 17 1 -0.10 -0.00 0.09 0.26 0.11 -0.14 -0.11 0.02 0.09 18 1 0.29 0.25 -0.16 -0.02 0.16 -0.07 -0.06 -0.27 0.05 19 1 -0.16 0.02 -0.33 -0.21 -0.00 -0.19 0.02 -0.02 0.23 20 1 0.01 -0.12 0.31 -0.08 -0.08 0.09 -0.00 -0.11 0.01 21 6 0.04 0.02 -0.10 -0.17 0.10 -0.02 -0.01 0.09 0.05 22 1 -0.11 0.22 0.03 -0.32 0.23 0.03 -0.04 0.16 0.11 23 1 0.21 -0.25 -0.10 -0.14 0.06 -0.02 -0.18 0.16 0.10 24 1 0.06 0.12 -0.45 -0.04 0.18 -0.14 0.16 0.14 0.12 25 1 0.06 0.09 -0.02 -0.08 0.03 -0.01 0.14 -0.11 -0.05 26 1 0.01 -0.03 -0.09 -0.02 -0.06 -0.04 0.02 -0.08 -0.06 10 11 12 A A A Frequencies -- 351.1327 439.4867 448.4576 Red. masses -- 2.5067 2.0756 2.5985 Frc consts -- 0.1821 0.2362 0.3079 IR Inten -- 0.8029 3.4535 0.4632 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.12 -0.03 0.06 0.02 -0.01 0.06 0.05 0.02 2 6 0.05 -0.11 -0.05 -0.01 -0.06 0.21 -0.09 -0.05 0.09 3 6 -0.02 -0.08 -0.04 -0.02 0.07 -0.10 -0.02 -0.04 -0.04 4 6 -0.05 0.10 -0.00 -0.03 -0.03 -0.01 0.02 -0.05 -0.02 5 6 -0.01 0.08 0.10 -0.02 -0.05 0.04 0.12 0.05 -0.10 6 6 0.08 -0.00 -0.05 0.03 -0.10 0.02 0.08 0.16 -0.00 7 1 0.18 0.12 -0.16 0.01 -0.05 -0.10 0.05 0.05 0.16 8 1 0.10 -0.15 -0.07 0.05 -0.22 -0.00 0.08 0.35 0.04 9 1 0.05 0.09 0.09 -0.07 -0.09 0.03 0.19 0.07 -0.10 10 6 -0.03 0.03 0.10 -0.02 0.05 -0.01 0.09 -0.08 0.01 11 6 -0.08 -0.02 -0.03 0.05 0.02 -0.01 -0.11 0.02 -0.03 12 1 -0.19 -0.13 -0.02 0.09 0.02 -0.02 -0.28 -0.00 -0.00 13 1 -0.06 0.01 -0.13 0.03 -0.06 0.03 -0.05 0.27 -0.16 14 1 -0.05 0.02 -0.10 0.11 0.05 -0.03 -0.29 -0.05 0.01 15 6 -0.05 -0.06 -0.02 -0.06 0.03 -0.03 -0.00 -0.11 0.07 16 1 -0.07 -0.05 -0.03 -0.10 0.04 -0.06 -0.10 -0.07 0.02 17 1 -0.03 -0.16 -0.12 -0.06 -0.03 -0.01 -0.02 -0.19 0.17 18 1 -0.05 0.29 0.00 -0.12 -0.05 0.02 -0.05 -0.27 -0.00 19 1 -0.15 0.09 -0.15 0.08 -0.06 0.02 0.01 0.04 0.22 20 1 -0.12 -0.13 -0.06 -0.01 0.15 -0.34 0.04 0.01 -0.11 21 6 0.05 0.15 0.05 0.01 0.03 0.00 -0.11 0.02 -0.01 22 1 -0.08 0.29 0.11 -0.20 0.08 -0.09 -0.23 0.07 -0.04 23 1 -0.10 0.24 0.09 0.19 0.06 -0.07 -0.02 0.04 -0.04 24 1 0.34 0.25 0.08 0.05 0.07 -0.09 -0.05 0.06 -0.06 25 1 0.04 -0.17 -0.03 0.22 0.47 -0.06 0.09 0.15 0.00 26 1 0.11 -0.14 0.02 0.01 -0.15 -0.44 0.19 -0.09 -0.08 13 14 15 A A A Frequencies -- 492.6081 530.9012 551.9946 Red. masses -- 2.5339 3.4924 2.3349 Frc consts -- 0.3623 0.5800 0.4192 IR Inten -- 1.4609 1.7821 3.8425 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.03 0.21 0.08 0.06 0.04 0.03 0.01 2 6 -0.04 0.08 -0.08 -0.03 0.10 -0.12 0.02 0.02 0.01 3 6 -0.00 -0.01 0.05 -0.14 0.08 0.08 0.00 0.01 0.03 4 6 0.01 -0.08 -0.04 -0.13 -0.04 -0.02 -0.03 -0.10 -0.07 5 6 0.08 -0.08 0.06 -0.03 -0.05 -0.04 -0.03 -0.01 -0.12 6 6 0.04 -0.10 0.02 0.21 -0.08 0.03 0.03 0.03 -0.01 7 1 -0.07 -0.09 -0.09 0.14 -0.00 -0.17 0.00 -0.06 0.13 8 1 0.04 -0.22 -0.00 0.39 -0.20 0.00 0.05 0.22 0.03 9 1 0.11 -0.15 0.04 -0.11 -0.11 -0.04 0.13 -0.07 -0.14 10 6 0.10 0.12 0.09 -0.05 -0.09 -0.11 -0.11 0.12 0.21 11 6 0.05 0.13 -0.08 -0.03 -0.07 0.04 -0.03 -0.07 0.03 12 1 -0.10 -0.03 -0.07 0.08 0.08 0.03 -0.15 -0.34 0.03 13 1 0.08 0.18 -0.21 -0.05 -0.07 0.14 -0.04 -0.29 -0.11 14 1 0.08 0.19 -0.18 -0.11 -0.14 0.15 0.27 0.13 -0.21 15 6 -0.12 -0.06 -0.00 0.00 0.02 0.01 0.01 0.03 -0.06 16 1 -0.42 0.03 -0.22 0.11 0.02 0.15 0.20 -0.22 -0.31 17 1 -0.14 -0.41 0.14 0.01 0.16 -0.02 0.02 0.20 -0.10 18 1 0.05 0.05 -0.05 -0.06 -0.02 -0.04 -0.01 -0.32 -0.09 19 1 -0.01 -0.11 -0.15 -0.12 -0.06 -0.06 0.05 -0.07 0.11 20 1 0.08 -0.01 0.17 -0.11 0.04 0.22 0.04 0.00 0.12 21 6 -0.07 -0.00 -0.01 -0.07 0.05 0.01 0.04 0.01 0.00 22 1 0.04 -0.04 0.03 0.02 0.07 0.09 0.03 0.01 -0.00 23 1 -0.14 -0.03 0.02 -0.25 0.08 0.06 0.06 -0.00 -0.00 24 1 -0.13 -0.03 0.03 -0.00 0.06 0.08 0.03 0.01 -0.01 25 1 -0.00 -0.08 0.04 0.35 -0.00 0.06 0.02 -0.00 0.02 26 1 -0.04 0.11 0.11 0.14 0.12 0.02 0.05 0.04 0.04 16 17 18 A A A Frequencies -- 645.3982 714.7232 768.8017 Red. masses -- 3.3263 1.1768 2.6552 Frc consts -- 0.8163 0.3542 0.9247 IR Inten -- 0.5444 0.0543 0.6696 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.01 -0.00 -0.03 -0.00 -0.01 0.19 0.11 2 6 0.08 -0.01 0.03 0.00 -0.00 -0.01 -0.02 -0.05 -0.06 3 6 -0.17 0.10 0.04 -0.02 0.02 0.01 0.02 -0.17 -0.04 4 6 -0.23 -0.01 -0.04 0.01 0.07 0.05 -0.06 -0.12 -0.01 5 6 -0.01 -0.03 -0.08 -0.01 -0.00 -0.03 0.01 -0.00 0.07 6 6 -0.06 -0.03 -0.02 -0.00 -0.03 0.01 -0.06 0.14 0.02 7 1 -0.08 -0.15 0.18 -0.01 -0.02 -0.01 -0.28 0.21 -0.31 8 1 -0.15 0.18 0.02 0.03 -0.03 0.01 0.13 -0.17 -0.04 9 1 0.08 -0.06 -0.10 -0.11 0.04 -0.00 -0.06 0.03 0.08 10 6 0.12 -0.04 0.00 0.02 -0.03 -0.02 -0.00 -0.01 -0.03 11 6 0.05 0.07 -0.04 0.01 0.01 -0.01 0.00 -0.01 -0.00 12 1 -0.03 0.09 -0.03 -0.08 -0.10 -0.00 0.02 0.00 -0.00 13 1 0.09 0.24 -0.11 0.03 -0.01 -0.13 -0.01 -0.05 0.00 14 1 -0.08 0.01 0.01 0.06 0.07 -0.09 0.02 -0.00 0.00 15 6 0.05 -0.08 0.05 0.02 -0.02 0.02 -0.00 0.02 -0.00 16 1 -0.07 0.01 0.07 0.08 -0.34 -0.52 0.01 -0.08 -0.17 17 1 0.05 -0.23 0.10 -0.06 0.32 0.62 -0.03 0.14 0.20 18 1 -0.27 -0.18 -0.03 0.03 0.09 0.04 -0.01 0.16 -0.01 19 1 -0.15 0.03 0.14 -0.01 0.06 0.01 -0.27 -0.12 -0.22 20 1 -0.28 0.01 0.12 -0.07 0.02 -0.06 0.07 -0.05 -0.32 21 6 0.24 0.01 0.03 -0.02 0.00 -0.00 0.13 -0.01 -0.01 22 1 0.17 0.04 0.01 -0.00 0.00 0.01 0.21 -0.00 0.06 23 1 0.26 0.03 0.01 -0.05 0.01 0.01 -0.03 0.01 0.04 24 1 0.30 0.04 0.00 -0.01 -0.00 0.02 0.22 -0.01 0.09 25 1 -0.15 -0.04 0.00 0.05 0.01 -0.01 0.08 0.27 0.09 26 1 -0.08 0.08 0.09 -0.03 -0.04 -0.06 0.02 0.10 -0.04 19 20 21 A A A Frequencies -- 816.4131 819.7896 893.9754 Red. masses -- 1.3775 1.4576 2.7820 Frc consts -- 0.5410 0.5772 1.3099 IR Inten -- 11.1475 2.0651 0.3777 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 -0.04 -0.04 -0.02 0.07 -0.05 0.07 0.03 2 6 -0.01 -0.02 0.04 0.00 -0.01 -0.04 -0.01 -0.03 -0.02 3 6 0.02 0.01 -0.10 0.02 -0.03 -0.01 -0.05 -0.04 0.01 4 6 -0.01 -0.00 -0.05 0.03 0.07 -0.06 0.02 0.12 0.03 5 6 0.02 -0.02 0.09 -0.04 0.06 -0.06 0.21 -0.02 -0.04 6 6 0.01 0.03 0.01 -0.04 -0.02 0.08 -0.00 -0.10 0.01 7 1 0.02 0.07 -0.05 -0.09 0.17 -0.30 -0.22 -0.26 0.07 8 1 -0.10 -0.09 -0.01 0.26 -0.31 0.01 -0.05 -0.04 0.02 9 1 -0.01 -0.07 0.08 -0.02 -0.11 -0.10 0.30 -0.07 -0.06 10 6 -0.01 -0.01 -0.04 0.01 -0.01 0.03 0.06 0.08 -0.04 11 6 -0.01 -0.02 0.00 0.02 0.02 -0.01 -0.10 -0.15 0.07 12 1 0.03 0.01 -0.00 -0.03 0.01 -0.00 -0.12 -0.14 0.08 13 1 -0.03 -0.06 0.03 0.04 0.09 -0.04 -0.11 -0.17 0.09 14 1 0.01 -0.02 0.02 -0.02 0.01 -0.01 -0.13 -0.17 0.09 15 6 -0.01 0.02 -0.02 0.02 -0.03 0.03 -0.01 0.12 -0.08 16 1 -0.02 -0.04 -0.14 0.04 -0.02 0.08 -0.30 0.26 -0.19 17 1 -0.04 0.13 0.19 0.03 -0.08 -0.09 -0.04 -0.09 0.06 18 1 -0.25 -0.05 0.03 -0.07 -0.30 -0.04 -0.06 -0.05 0.05 19 1 0.12 -0.01 0.07 0.10 0.19 0.30 -0.06 0.24 0.25 20 1 0.01 -0.25 0.66 -0.04 -0.19 0.34 -0.18 -0.08 -0.09 21 6 0.00 -0.01 0.03 0.01 -0.00 -0.00 0.03 -0.02 -0.01 22 1 -0.22 0.03 -0.08 0.01 -0.01 -0.01 0.01 0.03 0.03 23 1 0.22 0.03 -0.05 0.00 -0.00 -0.00 -0.07 0.03 0.01 24 1 0.04 0.05 -0.12 0.01 0.00 -0.01 0.15 0.02 0.04 25 1 -0.14 -0.19 -0.00 0.29 0.15 0.02 -0.08 0.12 0.03 26 1 0.10 0.12 0.23 -0.21 -0.05 -0.25 -0.14 0.09 -0.03 22 23 24 A A A Frequencies -- 920.7201 926.0667 933.8026 Red. masses -- 1.5693 1.7653 1.5354 Frc consts -- 0.7838 0.8920 0.7888 IR Inten -- 26.5276 10.5671 8.1590 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.07 -0.02 0.08 0.09 0.02 -0.03 0.03 0.08 2 6 -0.02 0.05 0.01 0.02 -0.06 -0.01 -0.01 0.01 -0.01 3 6 0.02 0.00 0.02 -0.03 -0.01 0.00 0.05 -0.02 -0.11 4 6 -0.04 -0.05 -0.04 0.06 0.07 0.03 -0.03 -0.01 0.09 5 6 0.01 0.05 0.03 -0.02 -0.06 -0.03 0.00 0.02 -0.07 6 6 0.04 0.01 0.02 -0.05 -0.02 -0.03 0.03 -0.08 -0.04 7 1 0.16 0.11 -0.02 -0.17 -0.10 0.00 -0.08 -0.28 0.20 8 1 0.06 -0.04 0.01 -0.11 -0.00 -0.02 0.13 0.29 0.02 9 1 0.02 0.01 0.02 0.02 -0.08 -0.04 -0.02 0.35 0.01 10 6 0.03 0.03 0.01 -0.05 -0.01 0.05 -0.01 0.00 0.02 11 6 -0.01 -0.04 0.03 0.02 0.07 -0.02 0.01 0.01 0.00 12 1 -0.07 -0.07 0.03 0.06 0.00 -0.03 -0.05 -0.03 0.01 13 1 -0.01 -0.01 -0.02 0.01 -0.03 -0.02 0.03 0.06 -0.05 14 1 -0.05 -0.04 0.00 0.13 0.13 -0.09 -0.01 0.02 -0.03 15 6 0.02 -0.05 -0.13 0.00 -0.09 -0.08 -0.01 -0.03 -0.01 16 1 -0.14 0.34 0.42 0.04 0.20 0.56 0.07 0.01 0.16 17 1 -0.07 0.28 0.57 -0.04 0.27 0.28 -0.00 0.06 -0.05 18 1 -0.06 -0.04 -0.03 0.08 -0.05 0.02 -0.05 0.36 0.11 19 1 -0.08 -0.02 -0.01 0.14 0.06 0.08 -0.15 -0.08 -0.21 20 1 0.12 0.06 -0.01 -0.16 -0.05 -0.09 0.04 -0.21 0.43 21 6 0.02 0.04 0.01 -0.03 -0.05 -0.02 0.00 0.00 0.00 22 1 0.16 -0.08 -0.03 -0.20 0.11 0.04 0.01 -0.02 -0.02 23 1 0.12 -0.09 0.00 -0.19 0.12 0.00 0.05 -0.01 -0.01 24 1 -0.21 -0.05 -0.02 0.28 0.06 0.04 -0.04 -0.00 -0.03 25 1 0.03 0.02 -0.03 -0.05 -0.02 0.04 0.09 0.21 0.05 26 1 -0.09 -0.09 -0.11 0.12 0.12 0.14 -0.18 0.02 -0.15 25 26 27 A A A Frequencies -- 971.3668 994.3391 1017.2898 Red. masses -- 1.8645 2.1098 1.5533 Frc consts -- 1.0365 1.2290 0.9471 IR Inten -- 1.4281 1.9231 0.4927 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.08 0.05 -0.09 -0.08 0.03 -0.07 0.00 -0.02 2 6 0.01 -0.02 -0.02 -0.04 0.00 -0.02 -0.01 -0.02 -0.00 3 6 -0.07 0.11 -0.02 -0.09 0.05 0.01 -0.06 0.06 0.01 4 6 0.07 -0.07 0.04 0.05 0.00 0.00 0.06 -0.06 -0.01 5 6 -0.06 -0.03 -0.01 0.16 -0.07 0.06 0.04 0.05 0.03 6 6 -0.08 0.10 -0.03 0.04 0.07 -0.02 0.04 -0.00 0.04 7 1 -0.12 0.12 -0.11 0.01 0.04 -0.00 0.13 0.07 0.00 8 1 0.07 0.06 -0.04 0.14 0.10 -0.02 0.02 -0.06 0.03 9 1 -0.08 0.09 0.02 0.38 -0.05 0.03 -0.02 0.03 0.03 10 6 0.06 0.04 -0.00 -0.08 -0.04 -0.00 0.01 0.01 -0.01 11 6 -0.04 -0.04 0.04 -0.04 0.08 -0.07 0.08 -0.04 0.03 12 1 -0.04 -0.09 0.03 0.31 0.19 -0.11 -0.27 -0.08 0.08 13 1 -0.04 -0.10 0.03 -0.13 -0.27 0.19 0.17 0.38 -0.20 14 1 0.01 -0.01 -0.00 0.23 0.12 0.01 -0.27 -0.13 0.01 15 6 0.07 0.04 -0.02 -0.06 -0.03 0.01 -0.08 0.01 -0.02 16 1 -0.30 0.25 -0.10 0.19 -0.17 0.06 0.20 -0.13 0.08 17 1 0.04 -0.31 0.17 -0.05 0.24 -0.09 -0.06 0.34 -0.19 18 1 0.20 0.11 -0.00 0.01 0.01 0.01 0.15 -0.02 -0.04 19 1 0.22 -0.24 -0.25 0.13 -0.04 -0.01 0.10 -0.12 -0.10 20 1 -0.12 -0.01 0.29 -0.16 -0.04 0.17 -0.04 0.06 0.04 21 6 0.00 -0.04 -0.02 0.06 0.02 -0.02 0.02 -0.07 -0.02 22 1 -0.08 0.08 0.05 0.21 -0.03 0.04 -0.15 0.10 0.05 23 1 -0.16 0.09 0.01 -0.03 -0.04 0.03 -0.13 0.12 -0.00 24 1 0.23 0.04 0.04 0.01 -0.02 0.05 0.36 0.05 0.04 25 1 0.23 0.05 0.02 0.06 0.16 -0.00 -0.13 0.04 -0.02 26 1 0.07 -0.20 -0.14 -0.05 -0.22 -0.21 -0.17 0.07 -0.03 28 29 30 A A A Frequencies -- 1038.3770 1044.1484 1059.7293 Red. masses -- 1.5295 1.7245 1.4857 Frc consts -- 0.9716 1.1077 0.9831 IR Inten -- 1.4827 1.2462 1.5687 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.04 0.01 -0.08 0.04 -0.07 -0.02 0.03 -0.02 2 6 0.02 -0.01 0.01 -0.05 0.00 -0.05 -0.03 -0.03 0.06 3 6 0.04 -0.01 0.01 -0.06 -0.02 -0.02 -0.02 -0.02 -0.04 4 6 -0.01 -0.01 -0.05 0.05 -0.00 0.07 0.02 0.03 0.01 5 6 -0.06 0.06 0.04 -0.01 -0.02 -0.06 -0.04 -0.05 -0.00 6 6 0.09 -0.04 -0.00 0.09 0.01 0.07 0.06 0.02 0.01 7 1 0.35 0.02 0.15 0.12 0.11 -0.07 0.14 0.05 0.02 8 1 0.01 0.12 0.03 0.25 -0.05 0.05 -0.05 -0.02 0.00 9 1 -0.05 0.05 0.03 -0.14 -0.04 -0.05 -0.19 -0.18 -0.01 10 6 0.00 -0.01 0.00 0.00 -0.01 -0.02 0.01 -0.03 -0.05 11 6 -0.05 0.02 -0.04 -0.04 0.04 0.03 0.01 0.03 0.08 12 1 0.20 0.13 -0.06 0.01 -0.16 0.01 -0.19 -0.33 0.08 13 1 -0.11 -0.22 0.16 -0.06 -0.19 -0.01 0.05 -0.01 -0.19 14 1 0.12 0.03 0.05 0.19 0.17 -0.13 0.10 0.19 -0.23 15 6 0.06 -0.02 0.02 0.03 -0.01 0.01 0.00 0.01 0.01 16 1 -0.10 0.01 -0.11 -0.06 0.07 0.08 -0.03 0.07 0.09 17 1 0.04 -0.20 0.18 0.03 -0.18 -0.02 0.02 -0.09 -0.10 18 1 -0.06 -0.09 -0.04 0.21 0.08 0.01 0.04 -0.03 0.01 19 1 0.04 0.01 0.04 0.01 -0.06 -0.11 0.07 0.02 0.02 20 1 0.12 0.03 0.04 -0.18 -0.02 -0.19 -0.14 -0.15 0.14 21 6 -0.01 -0.07 -0.06 0.04 -0.02 0.10 0.03 0.06 -0.08 22 1 -0.07 0.11 0.11 -0.30 -0.02 -0.15 0.47 -0.06 0.11 23 1 -0.33 0.11 0.01 0.47 0.03 -0.07 -0.27 -0.13 0.07 24 1 0.34 0.02 0.10 0.02 0.05 -0.18 -0.14 -0.08 0.16 25 1 -0.26 0.22 0.00 -0.04 -0.14 -0.05 -0.24 0.11 -0.01 26 1 -0.27 0.15 -0.04 -0.21 0.19 0.05 0.12 -0.04 0.04 31 32 33 A A A Frequencies -- 1078.5496 1106.5294 1123.6797 Red. masses -- 1.7284 1.9508 2.7212 Frc consts -- 1.1846 1.4073 2.0244 IR Inten -- 3.3220 0.8711 1.3831 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 -0.03 -0.00 0.02 0.10 0.08 0.04 -0.01 2 6 -0.03 -0.04 0.02 -0.01 0.01 -0.11 -0.09 -0.03 0.03 3 6 -0.04 -0.02 -0.05 -0.04 -0.07 0.05 -0.13 -0.01 -0.02 4 6 0.05 0.02 0.05 0.05 0.04 -0.09 0.12 -0.08 -0.08 5 6 -0.07 -0.04 -0.04 -0.08 -0.03 0.11 0.02 0.24 0.03 6 6 0.05 0.01 0.02 0.04 -0.01 -0.11 -0.06 -0.14 0.03 7 1 0.07 0.04 -0.01 0.13 -0.14 0.21 -0.14 -0.20 0.05 8 1 0.06 -0.01 0.02 -0.07 0.32 -0.04 -0.22 -0.15 0.03 9 1 -0.07 -0.16 -0.06 -0.05 0.08 0.13 -0.05 0.53 0.10 10 6 -0.01 0.07 0.11 -0.01 -0.01 -0.01 0.02 -0.00 -0.02 11 6 0.03 -0.07 -0.10 0.04 -0.01 0.02 -0.06 0.02 -0.01 12 1 0.14 0.44 -0.07 -0.10 -0.04 0.03 0.10 0.00 -0.03 13 1 0.02 0.21 0.18 0.08 0.16 -0.09 -0.10 -0.19 0.09 14 1 -0.26 -0.34 0.32 -0.08 -0.03 -0.02 0.12 0.06 -0.00 15 6 0.02 -0.01 -0.02 0.00 0.02 -0.01 0.02 -0.03 0.03 16 1 -0.03 -0.02 -0.11 -0.05 0.03 -0.07 0.06 -0.07 0.01 17 1 -0.00 -0.01 0.14 -0.00 -0.02 0.04 0.02 -0.01 0.05 18 1 0.22 -0.01 -0.00 -0.17 -0.18 -0.02 0.24 -0.17 -0.13 19 1 0.09 -0.04 -0.07 0.46 -0.07 0.06 0.16 -0.10 -0.08 20 1 -0.25 -0.16 0.03 -0.23 -0.11 -0.15 -0.14 -0.03 0.00 21 6 0.02 0.05 -0.01 0.01 0.02 0.07 0.05 0.06 -0.01 22 1 0.23 -0.07 0.01 -0.09 -0.07 -0.11 0.26 -0.07 0.01 23 1 0.01 -0.10 0.02 0.29 -0.02 -0.03 0.06 -0.11 0.03 24 1 -0.17 -0.04 0.04 -0.14 0.02 -0.13 -0.12 -0.03 0.05 25 1 -0.14 -0.00 -0.02 -0.00 0.30 0.07 0.06 -0.16 0.02 26 1 0.05 0.04 0.06 0.00 -0.09 -0.13 0.03 0.12 0.11 34 35 36 A A A Frequencies -- 1171.6403 1177.0475 1226.8382 Red. masses -- 1.9318 1.3004 1.3858 Frc consts -- 1.5624 1.0615 1.2289 IR Inten -- 5.2667 3.0798 4.8693 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.02 0.03 -0.01 0.07 0.03 0.01 -0.00 2 6 0.22 -0.10 0.03 0.08 -0.00 -0.05 -0.04 -0.00 0.04 3 6 0.00 0.02 0.02 -0.01 0.02 -0.04 -0.01 -0.01 -0.04 4 6 -0.04 -0.04 -0.02 -0.02 -0.04 0.04 0.01 0.00 0.01 5 6 0.03 0.01 0.01 0.01 0.05 0.00 -0.03 -0.01 0.06 6 6 -0.01 0.03 0.03 -0.02 -0.00 -0.02 -0.03 -0.02 -0.04 7 1 -0.08 0.05 -0.07 0.23 0.10 0.04 0.19 0.06 0.05 8 1 0.22 0.06 0.02 -0.40 -0.15 -0.03 0.15 0.18 -0.01 9 1 0.14 0.17 0.03 0.09 -0.30 -0.08 0.50 -0.07 -0.02 10 6 0.02 -0.00 -0.02 0.01 -0.00 -0.01 -0.09 -0.07 -0.01 11 6 -0.01 0.00 0.01 -0.01 0.01 0.00 0.05 0.01 0.01 12 1 -0.00 -0.03 0.00 0.02 -0.02 -0.00 -0.04 0.00 0.02 13 1 -0.01 -0.02 -0.00 -0.02 -0.06 0.01 0.09 0.14 -0.12 14 1 0.02 0.01 -0.01 0.02 0.02 -0.01 -0.04 0.03 -0.07 15 6 -0.01 0.00 -0.00 -0.01 -0.01 0.00 0.03 0.05 -0.02 16 1 0.02 -0.01 0.01 0.03 -0.03 -0.00 -0.16 0.12 -0.12 17 1 -0.01 0.05 -0.02 -0.00 0.04 -0.01 0.00 -0.10 0.10 18 1 -0.08 -0.00 -0.01 0.44 -0.12 -0.11 0.30 -0.13 -0.08 19 1 0.24 -0.19 -0.12 -0.32 0.07 -0.01 -0.23 0.12 0.06 20 1 -0.43 -0.17 -0.13 -0.14 -0.10 0.09 0.04 0.01 0.01 21 6 -0.10 0.05 -0.01 -0.04 0.01 0.04 0.01 0.00 -0.01 22 1 -0.00 -0.02 -0.02 -0.11 -0.03 -0.07 0.05 0.01 0.03 23 1 -0.14 -0.07 0.03 0.09 0.01 -0.01 -0.00 -0.02 0.00 24 1 -0.38 -0.06 0.01 -0.13 0.01 -0.09 0.03 -0.01 0.04 25 1 0.04 -0.07 -0.02 -0.25 0.34 0.05 0.31 -0.23 0.00 26 1 -0.41 0.32 0.03 0.01 -0.06 -0.06 -0.29 0.25 0.03 37 38 39 A A A Frequencies -- 1268.4148 1278.1136 1320.5458 Red. masses -- 1.4924 1.5250 1.3515 Frc consts -- 1.4146 1.4678 1.3886 IR Inten -- 5.4188 0.9162 0.3888 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.01 0.04 -0.05 0.02 -0.02 -0.00 0.01 0.00 2 6 -0.04 0.01 0.03 0.00 -0.00 0.02 -0.04 0.02 0.01 3 6 -0.03 -0.03 -0.00 0.03 0.02 -0.02 0.04 -0.03 0.01 4 6 0.05 -0.00 0.00 -0.04 0.02 -0.01 -0.07 0.02 0.06 5 6 0.00 -0.05 -0.02 -0.05 -0.00 0.09 -0.06 0.09 -0.02 6 6 -0.07 0.01 -0.07 0.04 0.01 -0.06 0.00 -0.02 0.00 7 1 0.50 0.26 0.04 -0.34 -0.26 0.04 0.02 -0.01 -0.00 8 1 -0.18 0.06 -0.05 0.23 0.25 -0.01 -0.11 -0.04 0.00 9 1 -0.23 -0.12 -0.01 -0.20 -0.20 0.07 0.52 -0.42 -0.21 10 6 0.11 0.07 0.00 0.12 0.06 -0.03 0.06 0.01 -0.03 11 6 -0.03 -0.01 -0.00 -0.04 -0.01 0.00 -0.03 -0.01 0.01 12 1 0.01 -0.04 -0.01 0.01 -0.06 -0.01 0.04 -0.02 -0.00 13 1 -0.07 -0.13 0.09 -0.07 -0.15 0.08 -0.02 -0.03 -0.00 14 1 0.01 -0.03 0.06 0.01 -0.02 0.05 0.04 0.02 -0.01 15 6 -0.04 -0.02 0.01 -0.04 -0.03 0.01 -0.02 -0.01 0.00 16 1 0.13 -0.10 0.08 0.15 -0.12 0.09 0.05 -0.05 0.01 17 1 -0.02 0.14 -0.11 -0.02 0.14 -0.06 -0.01 0.08 -0.02 18 1 -0.21 0.12 0.09 0.46 -0.29 -0.17 -0.04 0.10 0.06 19 1 -0.06 0.05 0.03 -0.14 0.09 0.07 0.51 -0.32 -0.21 20 1 0.01 0.00 -0.03 -0.03 -0.03 0.01 0.00 -0.04 -0.04 21 6 0.01 0.01 -0.01 -0.00 -0.01 -0.01 0.00 -0.01 -0.01 22 1 0.05 0.00 0.02 -0.01 0.01 0.02 0.03 0.00 0.02 23 1 0.01 -0.02 0.00 -0.01 0.00 -0.00 0.03 0.00 -0.01 24 1 0.01 -0.01 0.03 0.03 -0.00 0.02 0.08 0.01 0.02 25 1 0.30 -0.12 0.04 0.24 -0.19 -0.02 0.09 -0.08 0.01 26 1 -0.39 0.29 0.01 0.04 -0.05 -0.02 0.06 -0.03 0.01 40 41 42 A A A Frequencies -- 1338.6057 1343.7573 1360.5232 Red. masses -- 1.3686 1.3471 1.4476 Frc consts -- 1.4449 1.4331 1.5787 IR Inten -- 0.9992 0.2697 3.3797 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.03 0.07 -0.03 -0.02 0.06 -0.03 -0.00 2 6 -0.01 0.06 0.00 0.01 -0.07 -0.04 -0.04 -0.03 -0.02 3 6 0.03 -0.01 -0.00 -0.08 0.00 0.00 0.00 -0.03 -0.01 4 6 0.00 -0.01 -0.01 0.06 -0.01 0.01 -0.11 0.09 0.02 5 6 -0.05 -0.05 0.00 -0.05 0.03 0.02 0.02 -0.09 -0.02 6 6 -0.10 -0.06 0.04 -0.04 -0.01 0.01 -0.01 0.03 0.03 7 1 0.34 0.20 -0.00 -0.18 -0.06 -0.04 0.05 0.09 -0.02 8 1 0.46 0.12 0.06 0.41 0.22 0.03 -0.05 -0.13 -0.00 9 1 0.32 0.32 0.03 0.12 -0.31 -0.07 0.03 0.46 0.10 10 6 0.07 0.03 -0.02 0.03 0.01 -0.01 0.02 0.01 -0.00 11 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 12 1 0.00 -0.06 -0.00 -0.00 -0.02 -0.00 -0.01 -0.02 0.00 13 1 -0.03 -0.08 0.02 -0.01 -0.05 0.01 -0.01 0.01 0.02 14 1 -0.02 -0.02 0.04 -0.01 -0.01 0.01 0.01 -0.01 0.02 15 6 -0.03 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 16 1 0.07 -0.05 0.04 0.04 -0.02 0.02 0.02 -0.01 0.02 17 1 -0.02 0.06 -0.03 -0.01 0.02 -0.00 -0.01 0.03 -0.03 18 1 0.02 -0.03 -0.02 -0.14 0.13 0.08 0.40 -0.28 -0.15 19 1 -0.11 0.05 0.03 -0.06 0.06 0.05 0.33 -0.13 -0.09 20 1 -0.28 -0.16 -0.05 0.44 0.25 0.10 0.37 0.14 0.08 21 6 0.00 -0.02 0.00 0.00 0.03 0.02 -0.00 0.01 0.01 22 1 -0.01 0.02 0.02 0.01 -0.06 -0.07 0.05 -0.05 -0.02 23 1 -0.01 0.05 -0.01 0.01 -0.06 0.03 0.05 -0.05 -0.00 24 1 0.04 0.01 -0.02 -0.10 -0.00 -0.03 0.03 0.02 0.01 25 1 -0.23 0.10 -0.01 -0.41 0.22 -0.01 -0.18 0.15 0.00 26 1 0.35 -0.17 0.05 -0.14 0.13 0.01 -0.21 0.17 0.02 43 44 45 A A A Frequencies -- 1394.6398 1406.2983 1412.7794 Red. masses -- 1.8174 1.6513 1.2364 Frc consts -- 2.0826 1.9241 1.4540 IR Inten -- 0.1667 0.3718 6.8410 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.11 -0.03 -0.03 0.07 0.01 -0.00 0.00 -0.00 2 6 -0.08 0.13 0.04 0.03 -0.05 -0.02 -0.00 -0.00 -0.00 3 6 0.06 -0.04 -0.01 -0.01 0.01 0.00 -0.00 0.00 -0.00 4 6 -0.03 -0.01 0.00 -0.07 0.01 0.01 -0.00 0.00 -0.00 5 6 0.07 0.04 0.02 0.14 0.05 0.01 0.00 -0.00 0.00 6 6 -0.04 0.03 -0.01 -0.10 -0.07 -0.03 -0.01 -0.01 -0.00 7 1 -0.23 -0.09 -0.00 0.36 0.14 0.05 0.04 0.02 -0.01 8 1 0.25 0.07 -0.01 0.33 0.22 0.02 0.05 0.04 0.01 9 1 -0.30 -0.25 0.01 -0.46 -0.29 0.01 -0.06 0.00 0.01 10 6 -0.04 -0.01 0.01 -0.07 -0.00 0.00 0.03 -0.00 0.01 11 6 0.01 -0.00 -0.00 0.01 -0.00 -0.01 -0.08 -0.10 0.05 12 1 -0.02 0.04 0.01 -0.08 0.04 0.01 0.34 0.46 0.01 13 1 0.01 0.04 0.01 0.01 0.03 0.06 0.06 0.44 -0.24 14 1 0.02 0.01 -0.03 -0.00 0.01 -0.03 0.37 0.24 -0.35 15 6 0.01 0.00 -0.00 0.02 0.00 0.00 -0.01 -0.01 0.00 16 1 -0.03 0.03 -0.01 0.03 -0.00 0.01 -0.10 0.04 -0.04 17 1 0.01 -0.04 0.02 0.01 -0.14 0.07 0.00 0.15 -0.09 18 1 0.03 -0.03 -0.02 0.17 0.01 -0.06 0.04 0.01 -0.01 19 1 0.09 -0.08 -0.05 0.27 -0.13 -0.02 -0.01 0.02 0.03 20 1 -0.44 -0.27 -0.12 0.16 0.08 0.04 0.02 0.01 0.01 21 6 0.01 -0.03 -0.01 -0.04 0.01 0.00 0.02 0.00 0.00 22 1 0.03 0.07 0.12 0.10 -0.07 -0.00 -0.08 0.02 -0.04 23 1 0.04 0.13 -0.05 0.10 -0.05 -0.03 -0.09 -0.00 0.04 24 1 0.10 0.00 0.01 0.08 0.05 0.01 -0.08 -0.03 -0.02 25 1 -0.32 0.20 -0.03 0.05 -0.14 0.02 -0.00 0.00 0.00 26 1 -0.32 0.22 0.01 0.22 -0.15 -0.06 0.02 -0.01 0.01 46 47 48 A A A Frequencies -- 1415.3985 1450.0816 1477.9776 Red. masses -- 1.2748 1.1998 1.0698 Frc consts -- 1.5047 1.4864 1.3768 IR Inten -- 2.8740 0.3282 5.7530 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.04 -0.03 -0.03 2 6 0.03 -0.01 -0.00 0.00 0.00 0.00 0.01 0.01 -0.01 3 6 -0.01 0.01 0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 4 6 0.02 -0.01 -0.01 0.01 -0.00 0.00 0.01 0.01 0.01 5 6 -0.02 -0.01 -0.00 0.00 -0.02 0.01 0.01 0.01 -0.00 6 6 0.01 0.01 0.01 0.00 0.02 -0.00 -0.01 0.00 -0.01 7 1 -0.06 -0.01 -0.02 -0.02 -0.03 0.05 0.04 -0.06 0.14 8 1 -0.04 -0.02 0.00 -0.03 -0.08 -0.02 0.11 -0.11 -0.03 9 1 0.05 0.04 0.00 0.12 0.03 -0.00 -0.04 -0.04 -0.01 10 6 0.02 -0.00 0.00 -0.04 0.09 -0.06 -0.00 -0.00 0.00 11 6 -0.01 -0.02 0.01 0.01 -0.05 0.03 -0.00 0.00 0.00 12 1 0.07 0.07 -0.00 -0.13 0.29 0.06 0.06 -0.04 -0.01 13 1 0.01 0.06 -0.05 0.00 -0.04 0.01 0.01 0.01 -0.05 14 1 0.06 0.04 -0.05 -0.11 0.08 -0.30 0.00 -0.01 0.04 15 6 -0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 16 1 -0.03 0.01 -0.01 0.52 -0.26 0.22 -0.02 0.01 -0.01 17 1 -0.00 0.05 -0.03 -0.03 -0.51 0.31 0.00 0.01 -0.01 18 1 -0.05 0.02 0.02 -0.03 -0.00 0.01 -0.06 -0.12 0.02 19 1 -0.09 0.04 0.02 -0.02 0.01 -0.00 -0.04 -0.03 -0.13 20 1 -0.02 0.01 0.00 -0.01 -0.00 -0.00 0.02 0.01 0.01 21 6 -0.14 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.02 -0.03 22 1 0.50 -0.16 0.23 0.00 0.01 0.01 -0.21 0.17 0.03 23 1 0.54 -0.02 -0.21 0.01 0.00 -0.00 0.18 -0.32 -0.01 24 1 0.46 0.19 0.10 0.00 -0.00 0.01 0.03 -0.11 0.44 25 1 -0.03 -0.00 0.00 0.03 0.03 -0.00 0.26 0.41 -0.07 26 1 -0.03 0.00 -0.02 -0.02 0.03 0.03 0.14 0.11 0.46 49 50 51 A A A Frequencies -- 1480.9324 1481.5397 1484.3179 Red. masses -- 1.0663 1.0597 1.0671 Frc consts -- 1.3778 1.3705 1.3851 IR Inten -- 9.6328 3.4977 2.4511 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 0.00 0.03 0.03 0.03 -0.00 -0.01 -0.01 2 6 -0.01 0.00 -0.01 -0.00 0.00 -0.01 -0.01 -0.00 -0.00 3 6 0.01 0.00 -0.00 0.00 0.00 0.00 0.01 0.00 0.00 4 6 -0.02 -0.03 -0.02 0.00 0.01 0.01 -0.03 -0.03 -0.03 5 6 -0.01 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 6 6 0.02 -0.01 0.01 0.00 -0.00 0.00 0.01 -0.01 0.01 7 1 -0.04 0.06 -0.15 -0.01 0.03 -0.06 -0.03 0.05 -0.12 8 1 -0.10 0.12 0.04 -0.03 0.05 0.02 -0.07 0.11 0.03 9 1 0.05 0.04 -0.00 -0.01 0.01 0.01 -0.03 0.02 0.01 10 6 0.01 -0.01 -0.01 -0.00 0.01 0.00 -0.00 0.01 0.01 11 6 0.01 -0.02 -0.03 -0.00 0.01 0.02 0.00 0.02 0.03 12 1 -0.38 0.05 0.05 0.21 0.00 -0.02 0.30 0.06 -0.02 13 1 -0.04 0.14 0.43 0.02 -0.12 -0.25 0.03 -0.28 -0.40 14 1 0.23 0.08 -0.06 -0.17 -0.04 -0.00 -0.36 -0.06 -0.06 15 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 16 1 -0.03 0.01 -0.01 0.02 -0.01 0.01 -0.01 0.00 -0.00 17 1 0.00 0.04 -0.02 -0.00 -0.02 0.01 0.00 0.01 -0.01 18 1 0.17 0.36 -0.05 -0.04 -0.10 0.01 0.20 0.40 -0.06 19 1 0.13 0.08 0.38 -0.04 -0.02 -0.10 0.19 0.07 0.41 20 1 -0.03 -0.01 -0.00 0.01 0.00 0.01 -0.04 -0.02 -0.01 21 6 0.00 0.01 -0.02 0.01 0.00 -0.04 -0.00 0.01 0.01 22 1 -0.13 0.14 0.05 -0.20 0.31 0.19 -0.01 -0.09 -0.11 23 1 0.13 -0.18 -0.02 0.22 -0.14 -0.06 -0.04 -0.10 0.04 24 1 -0.01 -0.09 0.29 -0.12 -0.18 0.43 0.09 0.04 -0.01 25 1 -0.05 -0.02 0.01 -0.25 -0.31 0.06 0.07 0.11 -0.02 26 1 -0.02 -0.01 -0.04 -0.08 -0.12 -0.39 0.01 0.05 0.13 52 53 54 A A A Frequencies -- 1492.9921 1497.4053 1503.0247 Red. masses -- 1.0611 1.0622 1.0899 Frc consts -- 1.3936 1.4032 1.4507 IR Inten -- 9.4472 16.9057 0.5945 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.00 -0.01 0.00 0.00 0.00 0.01 0.02 0.01 2 6 0.02 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 3 6 -0.03 -0.02 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 4 6 -0.00 -0.00 -0.00 -0.01 -0.02 -0.01 -0.01 -0.02 -0.01 5 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.02 0.00 -0.00 6 6 -0.00 -0.01 0.00 -0.01 0.02 -0.01 -0.03 0.06 -0.03 7 1 0.02 0.01 -0.01 0.01 -0.06 0.14 0.10 -0.24 0.57 8 1 -0.00 0.02 0.00 0.05 -0.14 -0.04 0.28 -0.55 -0.14 9 1 -0.00 0.00 -0.00 0.02 -0.01 -0.00 0.01 -0.00 -0.01 10 6 0.00 0.00 0.00 -0.02 0.02 -0.01 0.01 -0.01 0.01 11 6 -0.00 0.00 0.00 -0.05 0.00 -0.01 0.01 0.00 0.00 12 1 0.03 -0.00 -0.00 0.28 -0.42 -0.08 -0.08 0.12 0.02 13 1 0.00 -0.02 -0.03 0.05 0.38 -0.14 -0.02 -0.12 0.05 14 1 -0.03 -0.01 0.00 0.33 -0.10 0.44 -0.10 0.03 -0.13 15 6 0.00 -0.00 0.00 -0.01 0.03 -0.02 0.00 -0.01 0.00 16 1 -0.00 0.00 -0.00 0.22 -0.09 0.08 -0.10 0.04 -0.04 17 1 0.00 0.00 -0.00 -0.03 -0.23 0.13 0.01 0.11 -0.06 18 1 0.07 0.09 -0.02 0.08 0.18 -0.02 0.07 0.17 -0.02 19 1 0.08 0.01 0.10 0.05 0.04 0.18 0.07 0.03 0.17 20 1 0.11 0.04 0.02 -0.01 -0.01 -0.00 0.00 0.00 -0.00 21 6 0.01 -0.05 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 22 1 0.13 0.32 0.48 -0.00 -0.00 -0.00 -0.00 0.01 0.01 23 1 0.16 0.56 -0.17 0.00 -0.01 0.00 0.01 0.01 -0.00 24 1 -0.37 -0.14 -0.11 0.00 -0.00 0.01 -0.02 -0.01 0.01 25 1 0.11 0.13 -0.02 -0.02 -0.04 0.01 -0.06 -0.11 0.02 26 1 0.06 0.03 0.16 -0.02 -0.01 -0.05 -0.02 -0.03 -0.13 55 56 57 A A A Frequencies -- 1698.0418 1726.2944 2965.1642 Red. masses -- 4.7429 6.4545 1.0802 Frc consts -- 8.0574 11.3329 5.5958 IR Inten -- 28.6831 1.1842 8.4853 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.03 -0.03 -0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.30 0.38 0.16 0.00 -0.00 0.00 3 6 -0.00 -0.00 -0.00 -0.32 -0.33 -0.14 0.00 -0.00 0.00 4 6 0.01 -0.00 -0.00 0.03 0.03 0.01 0.01 -0.00 0.02 5 6 0.02 -0.03 0.02 -0.01 -0.01 -0.00 -0.01 0.02 -0.07 6 6 -0.01 0.01 -0.00 0.01 0.01 0.01 -0.00 -0.00 0.01 7 1 0.00 0.00 0.02 -0.06 -0.01 -0.03 0.01 -0.01 -0.00 8 1 0.02 -0.01 -0.01 -0.01 -0.00 0.01 -0.01 0.02 -0.12 9 1 0.20 -0.00 -0.01 0.01 0.01 -0.00 0.12 -0.19 0.92 10 6 -0.19 0.32 -0.22 0.00 0.00 0.00 -0.00 0.00 -0.00 11 6 0.00 -0.04 0.02 0.00 0.00 0.00 -0.00 -0.00 0.00 12 1 -0.02 -0.20 0.01 0.00 0.00 -0.00 -0.01 0.00 -0.05 13 1 0.04 0.17 -0.09 -0.00 -0.01 -0.00 0.01 -0.00 0.00 14 1 -0.01 -0.10 0.16 -0.01 -0.00 0.00 -0.00 0.01 0.01 15 6 0.17 -0.28 0.19 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 16 1 -0.51 -0.01 -0.07 0.01 -0.00 0.01 -0.00 -0.01 0.00 17 1 0.26 0.37 -0.18 -0.00 -0.00 -0.00 0.01 0.00 0.00 18 1 -0.01 0.02 0.01 0.16 0.06 -0.03 -0.09 0.01 -0.27 19 1 -0.01 0.01 0.02 0.24 -0.03 0.07 0.02 0.03 -0.01 20 1 -0.00 0.00 -0.00 0.42 -0.04 0.02 -0.00 0.01 0.00 21 6 -0.00 0.00 0.00 -0.04 -0.02 -0.01 -0.00 -0.00 0.00 22 1 0.00 -0.00 -0.00 -0.15 -0.04 -0.13 0.00 0.00 -0.00 23 1 -0.00 -0.00 0.00 -0.18 -0.09 0.06 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.19 0.06 0.03 0.00 -0.00 -0.00 25 1 -0.01 -0.00 0.00 0.01 -0.18 0.01 -0.00 -0.00 -0.05 26 1 -0.02 0.01 -0.01 0.12 -0.19 -0.15 -0.01 -0.01 0.01 58 59 60 A A A Frequencies -- 2981.7323 2988.9798 3003.8397 Red. masses -- 1.0696 1.0699 1.0408 Frc consts -- 5.6027 5.6318 5.5332 IR Inten -- 28.5092 31.1379 36.7480 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.07 0.00 0.00 -0.00 0.01 0.01 -0.01 2 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -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 0.00 -0.00 0.00 -0.03 -0.01 -0.06 0.00 0.00 0.00 5 6 -0.00 0.00 -0.00 -0.00 0.00 -0.02 0.00 -0.00 0.00 6 6 -0.00 0.00 0.01 0.00 -0.00 0.01 0.00 -0.00 0.01 7 1 0.02 -0.05 -0.02 -0.01 0.02 0.02 -0.01 0.02 0.01 8 1 -0.00 0.02 -0.11 -0.00 0.02 -0.12 -0.00 0.02 -0.10 9 1 0.00 -0.01 0.02 0.03 -0.05 0.25 -0.00 0.00 -0.01 10 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 11 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 12 1 -0.00 0.00 -0.01 -0.01 0.00 -0.03 0.00 -0.00 0.00 13 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 14 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 15 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 16 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 17 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 18 1 -0.01 0.00 -0.04 0.26 -0.05 0.88 -0.00 0.00 -0.00 19 1 -0.00 -0.00 0.00 0.08 0.22 -0.11 -0.00 -0.00 0.00 20 1 -0.01 0.01 0.00 0.01 -0.02 -0.01 -0.01 0.01 0.00 21 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.05 -0.02 -0.01 22 1 -0.02 -0.04 0.04 -0.00 -0.01 0.01 0.25 0.43 -0.38 23 1 -0.02 -0.01 -0.07 -0.00 -0.00 -0.01 0.19 0.12 0.61 24 1 -0.01 0.03 0.01 -0.00 0.00 0.00 0.12 -0.33 -0.10 25 1 0.05 0.08 0.95 0.00 0.00 0.02 0.01 0.01 0.12 26 1 0.12 0.18 -0.11 -0.01 -0.01 0.00 -0.08 -0.11 0.05 61 62 63 A A A Frequencies -- 3010.4978 3013.7856 3025.2350 Red. masses -- 1.0726 1.0401 1.0764 Frc consts -- 5.7274 5.5663 5.8044 IR Inten -- 37.5407 19.0709 40.5890 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.03 -0.00 -0.01 0.00 0.03 0.04 -0.04 2 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 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 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.01 -0.00 5 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.01 6 6 -0.01 0.03 -0.04 -0.00 0.00 -0.00 -0.01 0.03 -0.03 7 1 0.12 -0.23 -0.15 0.01 -0.02 -0.01 0.16 -0.29 -0.19 8 1 0.01 -0.10 0.59 0.00 -0.01 0.05 0.01 -0.10 0.60 9 1 0.01 -0.02 0.09 0.01 -0.01 0.04 0.01 -0.02 0.08 10 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 11 6 -0.00 -0.00 0.00 0.01 0.04 -0.03 0.00 0.00 0.00 12 1 -0.02 0.01 -0.09 0.11 -0.04 0.71 -0.00 -0.00 -0.00 13 1 0.04 -0.01 0.01 -0.37 0.06 -0.07 -0.01 0.00 -0.00 14 1 -0.02 0.05 0.03 0.15 -0.47 -0.24 0.00 -0.02 -0.01 15 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 16 1 0.01 0.01 -0.00 -0.01 -0.01 0.00 0.01 0.01 -0.01 17 1 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 18 1 0.02 -0.00 0.06 -0.01 -0.00 -0.02 0.01 -0.00 0.03 19 1 0.01 0.04 -0.02 0.05 0.12 -0.05 0.03 0.08 -0.03 20 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.01 21 6 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 22 1 0.04 0.07 -0.06 0.00 0.01 -0.01 0.00 0.01 -0.00 23 1 0.04 0.03 0.14 0.00 0.00 0.01 -0.02 -0.01 -0.07 24 1 0.03 -0.07 -0.02 0.00 -0.01 -0.00 -0.01 0.02 0.01 25 1 -0.01 -0.02 -0.08 -0.00 -0.00 -0.01 0.02 0.03 0.19 26 1 0.36 0.52 -0.26 0.05 0.07 -0.04 -0.34 -0.49 0.24 64 65 66 A A A Frequencies -- 3036.1662 3041.6653 3057.5526 Red. masses -- 1.0901 1.0990 1.0968 Frc consts -- 5.9205 5.9905 6.0412 IR Inten -- 40.4284 23.5412 18.1641 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 0.00 -0.00 0.00 2 6 -0.00 0.00 0.00 0.00 0.00 -0.00 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 -0.07 0.04 -0.00 -0.00 0.00 -0.00 -0.01 0.01 5 6 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 6 6 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 7 1 -0.03 0.06 0.04 0.01 -0.01 -0.01 0.01 -0.02 -0.01 8 1 0.00 0.01 -0.04 0.00 -0.00 0.01 -0.00 0.00 -0.01 9 1 -0.01 0.02 -0.11 -0.00 -0.00 -0.00 0.00 -0.00 0.00 10 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 11 6 -0.00 0.01 0.02 -0.00 0.00 0.00 0.00 -0.05 -0.07 12 1 -0.03 0.02 -0.21 -0.00 0.00 -0.01 0.10 -0.06 0.58 13 1 0.06 -0.01 0.01 0.00 0.00 0.00 0.10 -0.03 -0.00 14 1 0.02 -0.07 -0.03 0.00 -0.01 -0.00 -0.21 0.68 0.30 15 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 16 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 17 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 18 1 -0.07 -0.01 -0.21 -0.00 0.00 -0.01 -0.01 -0.00 -0.03 19 1 0.32 0.81 -0.33 0.01 0.03 -0.01 0.07 0.17 -0.07 20 1 0.02 -0.05 -0.02 0.00 -0.00 -0.00 0.01 -0.01 -0.00 21 6 -0.00 -0.00 0.00 0.01 0.03 -0.09 -0.00 0.00 -0.00 22 1 0.01 0.01 -0.01 -0.30 -0.50 0.41 -0.00 -0.00 0.00 23 1 -0.01 -0.00 -0.02 0.21 0.14 0.64 0.00 0.00 0.00 24 1 -0.00 0.00 0.00 -0.01 0.03 -0.01 0.00 -0.00 -0.00 25 1 -0.00 -0.00 -0.01 0.00 0.00 0.02 -0.00 -0.00 -0.00 26 1 0.01 0.02 -0.01 -0.03 -0.04 0.02 -0.00 0.00 -0.00 67 68 69 A A A Frequencies -- 3061.6437 3092.2458 3098.9291 Red. masses -- 1.1008 1.0987 1.0994 Frc consts -- 6.0797 6.1899 6.2207 IR Inten -- 36.5443 21.2652 26.8942 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 2 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 6 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 4 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 5 6 -0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 6 6 0.03 -0.05 -0.07 0.00 -0.00 -0.00 -0.00 0.00 -0.00 7 1 -0.37 0.68 0.39 -0.00 0.00 0.00 0.00 -0.01 -0.00 8 1 0.02 -0.09 0.45 0.00 -0.00 0.00 -0.00 -0.00 0.00 9 1 0.01 -0.02 0.08 0.00 -0.00 0.00 0.00 -0.00 0.01 10 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 11 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.08 0.03 -0.02 12 1 0.00 -0.00 0.02 0.00 -0.00 0.00 0.02 -0.01 0.24 13 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.90 -0.13 0.15 14 1 -0.01 0.02 0.01 -0.00 0.00 0.00 0.06 -0.26 -0.13 15 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 16 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.01 17 1 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.05 -0.00 -0.01 18 1 0.00 0.00 0.02 -0.00 0.00 -0.00 0.00 0.00 0.01 19 1 -0.01 -0.02 0.01 -0.00 -0.01 0.00 -0.01 -0.03 0.01 20 1 -0.01 0.01 0.00 0.04 -0.07 -0.02 0.00 -0.00 -0.00 21 6 -0.00 0.00 -0.00 0.01 -0.09 -0.03 0.00 0.00 -0.00 22 1 -0.00 -0.00 0.00 0.11 0.17 -0.17 -0.00 -0.00 0.00 23 1 0.00 0.00 0.01 0.08 0.03 0.23 -0.00 -0.00 -0.00 24 1 0.00 -0.01 -0.00 -0.32 0.83 0.24 -0.00 0.00 0.00 25 1 0.01 0.01 0.12 -0.00 0.00 0.00 0.00 -0.00 -0.00 26 1 -0.02 -0.02 0.01 0.01 0.01 -0.01 -0.00 -0.00 0.00 70 71 72 A A A Frequencies -- 3122.5750 3136.0791 3214.2912 Red. masses -- 1.0888 1.0603 1.1139 Frc consts -- 6.2550 6.1442 6.7805 IR Inten -- 36.2965 11.0503 15.4855 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 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 6 0.04 -0.07 -0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 5 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 6 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 7 1 0.00 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 0.01 0.00 8 1 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.01 9 1 -0.00 0.00 -0.01 -0.00 0.00 -0.01 0.00 0.00 -0.00 10 6 -0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 11 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 12 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 13 1 0.00 -0.00 0.00 0.05 -0.01 0.01 0.02 0.00 0.00 14 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 15 6 0.00 -0.00 0.00 -0.04 0.04 -0.03 -0.08 -0.05 0.02 16 1 0.00 0.01 -0.00 -0.32 -0.45 0.23 0.41 0.62 -0.31 17 1 -0.01 -0.00 -0.00 0.79 0.00 0.10 0.58 -0.01 0.08 18 1 0.01 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 19 1 0.03 0.06 -0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 20 1 -0.45 0.83 0.28 -0.01 0.01 0.00 -0.00 0.00 0.00 21 6 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 22 1 0.00 0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 23 1 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 24 1 -0.03 0.08 0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 25 1 -0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 26 1 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -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 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 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 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 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 Atom 26 has atomic number 1 and mass 1.00783 Molecular mass: 136.12520 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 588.243717 2449.713124 2804.838841 X 0.999964 0.008539 0.000222 Y -0.008536 0.999903 -0.010975 Z -0.000316 0.010973 0.999940 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.14724 0.03536 0.03088 Rotational constants (GHZ): 3.06802 0.73672 0.64344 Zero-point vibrational energy 614241.0 (Joules/Mol) 146.80711 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 67.36 109.46 248.56 254.79 263.95 (Kelvin) 289.27 376.84 437.08 466.51 505.20 632.32 645.23 708.75 763.85 794.20 928.58 1028.33 1106.13 1174.64 1179.49 1286.23 1324.71 1332.40 1343.53 1397.58 1430.63 1463.65 1493.99 1502.30 1524.71 1551.79 1592.05 1616.72 1685.73 1693.51 1765.15 1824.97 1838.92 1899.97 1925.95 1933.37 1957.49 2006.58 2023.35 2032.67 2036.44 2086.34 2126.48 2130.73 2131.61 2135.60 2148.08 2154.43 2162.52 2443.10 2483.75 4266.21 4290.05 4300.48 4321.86 4331.43 4336.17 4352.64 4368.37 4376.28 4399.14 4405.02 4449.05 4458.67 4492.69 4512.12 4624.65 Zero-point correction= 0.233952 (Hartree/Particle) Thermal correction to Energy= 0.244700 Thermal correction to Enthalpy= 0.245644 Thermal correction to Gibbs Free Energy= 0.197923 Sum of electronic and zero-point Energies= -390.558308 Sum of electronic and thermal Energies= -390.547560 Sum of electronic and thermal Enthalpies= -390.546616 Sum of electronic and thermal Free Energies= -390.594337 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 153.551 41.445 100.436 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.637 Rotational 0.889 2.981 29.781 Vibrational 151.774 35.483 30.018 Vibration 1 0.595 1.979 4.947 Vibration 2 0.599 1.965 3.990 Vibration 3 0.626 1.876 2.405 Vibration 4 0.628 1.871 2.359 Vibration 5 0.631 1.862 2.293 Vibration 6 0.638 1.838 2.123 Vibration 7 0.669 1.743 1.649 Vibration 8 0.695 1.667 1.396 Vibration 9 0.709 1.627 1.289 Vibration 10 0.728 1.573 1.161 Vibration 11 0.800 1.384 0.828 Vibration 12 0.807 1.364 0.800 Vibration 13 0.848 1.266 0.677 Vibration 14 0.886 1.182 0.585 Vibration 15 0.907 1.135 0.540 Q Log10(Q) Ln(Q) Total Bot 0.915487D-91 -91.038348 -209.623543 Total V=0 0.373265D+17 16.572018 38.158481 Vib (Bot) 0.203777-104 -104.690845 -241.059580 Vib (Bot) 1 0.441662D+01 0.645090 1.485376 Vib (Bot) 2 0.270855D+01 0.432736 0.996412 Vib (Bot) 3 0.116544D+01 0.066491 0.153100 Vib (Bot) 4 0.113531D+01 0.055114 0.126904 Vib (Bot) 5 0.109352D+01 0.038829 0.089406 Vib (Bot) 6 0.991366D+00 -0.003766 -0.008671 Vib (Bot) 7 0.740865D+00 -0.130261 -0.299937 Vib (Bot) 8 0.624681D+00 -0.204342 -0.470514 Vib (Bot) 9 0.578292D+00 -0.237853 -0.547677 Vib (Bot) 10 0.525054D+00 -0.279796 -0.644255 Vib (Bot) 11 0.393508D+00 -0.405047 -0.932654 Vib (Bot) 12 0.382871D+00 -0.416947 -0.960057 Vib (Bot) 13 0.335821D+00 -0.473893 -1.091178 Vib (Bot) 14 0.300987D+00 -0.521452 -1.200688 Vib (Bot) 15 0.283756D+00 -0.547055 -1.259641 Vib (V=0) 0.830845D+03 2.919520 6.722444 Vib (V=0) 1 0.494484D+01 0.694152 1.598344 Vib (V=0) 2 0.325431D+01 0.512459 1.179980 Vib (V=0) 3 0.176817D+01 0.247524 0.569945 Vib (V=0) 4 0.174053D+01 0.240682 0.554192 Vib (V=0) 5 0.170241D+01 0.231065 0.532046 Vib (V=0) 6 0.161032D+01 0.206912 0.476432 Vib (V=0) 7 0.139380D+01 0.144201 0.332035 Vib (V=0) 8 0.130014D+01 0.113991 0.262473 Vib (V=0) 9 0.126447D+01 0.101910 0.234657 Vib (V=0) 10 0.122504D+01 0.088150 0.202973 Vib (V=0) 11 0.113628D+01 0.055484 0.127757 Vib (V=0) 12 0.112975D+01 0.052984 0.122000 Vib (V=0) 13 0.110231D+01 0.042303 0.097407 Vib (V=0) 14 0.108360D+01 0.034870 0.080292 Vib (V=0) 15 0.107491D+01 0.031371 0.072234 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.624254D+08 7.795362 17.949484 Rotational 0.719674D+06 5.857136 13.486554 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018237 -0.000003255 -0.000001289 2 6 -0.000007572 -0.000002679 -0.000004881 3 6 0.000015921 0.000001540 -0.000000667 4 6 -0.000010253 0.000011092 0.000027854 5 6 0.000006006 -0.000000976 -0.000023897 6 6 -0.000008823 -0.000007307 0.000008877 7 1 0.000002050 0.000000782 -0.000002945 8 1 0.000002630 -0.000000725 -0.000003080 9 1 0.000000149 0.000000627 0.000003337 10 6 -0.000005809 -0.000004595 0.000005312 11 6 -0.000003401 -0.000002068 0.000001619 12 1 0.000000646 -0.000000252 0.000000783 13 1 -0.000000328 0.000000074 0.000000759 14 1 0.000002915 0.000003356 -0.000001542 15 6 0.000001004 0.000003825 -0.000001697 16 1 -0.000001661 -0.000002891 -0.000001629 17 1 -0.000001175 -0.000001799 0.000000051 18 1 0.000000996 -0.000000577 -0.000008198 19 1 0.000000151 0.000000094 -0.000003049 20 1 -0.000004762 0.000001836 -0.000001013 21 6 0.000001470 -0.000000480 0.000001000 22 1 -0.000000958 0.000000895 0.000001161 23 1 0.000001500 0.000000588 0.000000336 24 1 -0.000001519 0.000001678 -0.000000646 25 1 -0.000005973 -0.000000363 0.000003543 26 1 -0.000001440 0.000001581 -0.000000101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027854 RMS 0.000006085 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014762 RMS 0.000002532 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 --- 0.00112 0.00228 0.00252 0.00318 0.00485 Eigenvalues --- 0.00903 0.01348 0.01623 0.01795 0.02756 Eigenvalues --- 0.02970 0.03125 0.03699 0.03907 0.03988 Eigenvalues --- 0.04209 0.04370 0.04577 0.05140 0.05647 Eigenvalues --- 0.05661 0.05797 0.05857 0.05886 0.06604 Eigenvalues --- 0.07697 0.07823 0.08284 0.09239 0.10346 Eigenvalues --- 0.10611 0.11967 0.12091 0.12256 0.12278 Eigenvalues --- 0.13576 0.13840 0.14348 0.14451 0.14575 Eigenvalues --- 0.17657 0.18585 0.19265 0.19360 0.20913 Eigenvalues --- 0.23101 0.24659 0.25112 0.25798 0.28756 Eigenvalues --- 0.28962 0.30861 0.30975 0.31453 0.31567 Eigenvalues --- 0.31789 0.32257 0.32414 0.32563 0.32691 Eigenvalues --- 0.32941 0.33160 0.33318 0.33511 0.33684 Eigenvalues --- 0.34164 0.34233 0.34685 0.35579 0.36653 Eigenvalues --- 0.56831 0.60847 Angle between quadratic step and forces= 73.41 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00025668 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85473 -0.00000 0.00000 -0.00002 -0.00002 2.85471 R2 2.89454 -0.00001 0.00000 -0.00004 -0.00004 2.89450 R3 2.07641 0.00000 0.00000 0.00000 0.00000 2.07641 R4 2.07141 0.00000 0.00000 0.00002 0.00002 2.07142 R5 2.51941 0.00000 0.00000 0.00001 0.00001 2.51942 R6 2.84107 0.00000 0.00000 -0.00000 -0.00000 2.84107 R7 2.84569 -0.00001 0.00000 -0.00004 -0.00004 2.84565 R8 2.05491 -0.00000 0.00000 -0.00000 -0.00000 2.05491 R9 2.92080 0.00001 0.00000 0.00008 0.00008 2.92088 R10 2.07554 -0.00000 0.00000 -0.00001 -0.00001 2.07553 R11 2.06778 -0.00000 0.00000 -0.00000 -0.00000 2.06778 R12 2.89501 -0.00001 0.00000 -0.00003 -0.00003 2.89498 R13 2.07826 -0.00000 0.00000 -0.00001 -0.00001 2.07825 R14 2.86886 -0.00001 0.00000 -0.00004 -0.00004 2.86881 R15 2.06523 0.00000 0.00000 0.00001 0.00001 2.06524 R16 2.06970 0.00000 0.00000 0.00000 0.00000 2.06970 R17 2.85065 -0.00000 0.00000 -0.00000 -0.00000 2.85064 R18 2.51769 0.00000 0.00000 0.00001 0.00001 2.51770 R19 2.06961 0.00000 0.00000 -0.00000 -0.00000 2.06961 R20 2.06094 -0.00000 0.00000 0.00000 0.00000 2.06094 R21 2.06739 -0.00000 0.00000 -0.00000 -0.00000 2.06739 R22 2.04511 -0.00000 0.00000 -0.00000 -0.00000 2.04510 R23 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 R24 2.07024 0.00000 0.00000 0.00000 0.00000 2.07024 R25 2.07083 -0.00000 0.00000 -0.00000 -0.00000 2.07083 R26 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06207 A1 1.97684 0.00000 0.00000 0.00005 0.00005 1.97689 A2 1.90222 -0.00000 0.00000 -0.00004 -0.00004 1.90218 A3 1.90541 -0.00000 0.00000 -0.00004 -0.00004 1.90536 A4 1.92240 0.00000 0.00000 0.00008 0.00008 1.92248 A5 1.91486 -0.00000 0.00000 -0.00002 -0.00002 1.91483 A6 1.83679 -0.00000 0.00000 -0.00003 -0.00003 1.83676 A7 2.11492 -0.00000 0.00000 0.00002 0.00002 2.11494 A8 2.03001 -0.00000 0.00000 -0.00002 -0.00002 2.02999 A9 2.13824 0.00000 0.00000 0.00000 0.00000 2.13824 A10 2.17617 -0.00000 0.00000 -0.00002 -0.00002 2.17615 A11 2.07693 -0.00000 0.00000 -0.00005 -0.00005 2.07688 A12 2.03006 0.00001 0.00000 0.00007 0.00007 2.03012 A13 1.96868 -0.00000 0.00000 -0.00004 -0.00004 1.96863 A14 1.91829 0.00000 0.00000 0.00010 0.00010 1.91839 A15 1.90146 0.00000 0.00000 0.00003 0.00003 1.90149 A16 1.90533 -0.00000 0.00000 -0.00008 -0.00008 1.90525 A17 1.92217 -0.00000 0.00000 -0.00004 -0.00004 1.92212 A18 1.84379 0.00000 0.00000 0.00004 0.00004 1.84383 A19 1.90214 -0.00000 0.00000 -0.00005 -0.00005 1.90209 A20 1.86075 -0.00000 0.00000 -0.00003 -0.00003 1.86073 A21 1.94687 0.00000 0.00000 0.00000 0.00000 1.94688 A22 1.87066 0.00000 0.00000 0.00004 0.00004 1.87070 A23 2.01345 -0.00000 0.00000 0.00000 0.00000 2.01345 A24 1.86190 0.00000 0.00000 0.00003 0.00003 1.86194 A25 1.93956 -0.00000 0.00000 0.00004 0.00004 1.93960 A26 1.91838 0.00000 0.00000 0.00002 0.00002 1.91840 A27 1.90327 0.00000 0.00000 0.00002 0.00002 1.90328 A28 1.92660 -0.00000 0.00000 0.00001 0.00001 1.92661 A29 1.90882 -0.00000 0.00000 -0.00005 -0.00005 1.90878 A30 1.86556 -0.00000 0.00000 -0.00005 -0.00005 1.86552 A31 2.01836 0.00000 0.00000 0.00002 0.00002 2.01838 A32 2.15600 -0.00000 0.00000 -0.00001 -0.00001 2.15599 A33 2.10883 0.00000 0.00000 -0.00001 -0.00001 2.10882 A34 1.93434 0.00000 0.00000 0.00002 0.00002 1.93436 A35 1.94428 -0.00000 0.00000 -0.00002 -0.00002 1.94426 A36 1.94865 0.00000 0.00000 -0.00000 -0.00000 1.94864 A37 1.88887 -0.00000 0.00000 0.00000 0.00000 1.88887 A38 1.86169 0.00000 0.00000 0.00003 0.00003 1.86172 A39 1.88274 -0.00000 0.00000 -0.00003 -0.00003 1.88271 A40 2.14004 -0.00000 0.00000 -0.00001 -0.00001 2.14004 A41 2.11170 -0.00000 0.00000 -0.00000 -0.00000 2.11169 A42 2.03144 0.00000 0.00000 0.00001 0.00001 2.03145 A43 1.93888 0.00000 0.00000 0.00002 0.00002 1.93890 A44 1.93662 -0.00000 0.00000 -0.00002 -0.00002 1.93660 A45 1.95099 0.00000 0.00000 0.00002 0.00002 1.95101 A46 1.85900 0.00000 0.00000 0.00000 0.00000 1.85900 A47 1.88880 -0.00000 0.00000 -0.00002 -0.00002 1.88878 A48 1.88610 -0.00000 0.00000 -0.00000 -0.00000 1.88610 D1 -0.25322 0.00000 0.00000 0.00032 0.00032 -0.25289 D2 2.89298 0.00000 0.00000 0.00032 0.00032 2.89330 D3 1.89326 0.00001 0.00000 0.00043 0.00043 1.89370 D4 -1.24373 0.00000 0.00000 0.00043 0.00043 -1.24330 D5 -2.39232 0.00000 0.00000 0.00035 0.00035 -2.39197 D6 0.75387 0.00000 0.00000 0.00035 0.00035 0.75422 D7 0.80362 0.00000 0.00000 -0.00025 -0.00025 0.80337 D8 2.94154 0.00000 0.00000 -0.00019 -0.00019 2.94135 D9 -1.30185 0.00000 0.00000 -0.00023 -0.00023 -1.30208 D10 -1.33167 0.00000 0.00000 -0.00030 -0.00030 -1.33197 D11 0.80626 0.00000 0.00000 -0.00024 -0.00024 0.80601 D12 2.84605 0.00000 0.00000 -0.00028 -0.00028 2.84577 D13 2.93747 -0.00000 0.00000 -0.00029 -0.00029 2.93719 D14 -1.20779 -0.00000 0.00000 -0.00023 -0.00023 -1.20802 D15 0.83200 0.00000 0.00000 -0.00026 -0.00026 0.83174 D16 -0.02876 -0.00000 0.00000 -0.00008 -0.00008 -0.02884 D17 3.12079 -0.00000 0.00000 -0.00000 -0.00000 3.12079 D18 3.10794 0.00000 0.00000 -0.00008 -0.00008 3.10787 D19 -0.02569 -0.00000 0.00000 -0.00000 -0.00000 -0.02569 D20 -1.06204 0.00000 0.00000 -0.00015 -0.00015 -1.06219 D21 1.00253 -0.00000 0.00000 -0.00015 -0.00015 1.00238 D22 3.10933 -0.00000 0.00000 -0.00016 -0.00016 3.10918 D23 2.08422 -0.00000 0.00000 -0.00015 -0.00015 2.08407 D24 -2.13439 -0.00000 0.00000 -0.00015 -0.00015 -2.13454 D25 -0.02759 -0.00000 0.00000 -0.00016 -0.00016 -0.02775 D26 -0.24520 -0.00000 0.00000 -0.00022 -0.00022 -0.24541 D27 1.88540 -0.00000 0.00000 -0.00027 -0.00027 1.88513 D28 -2.38524 0.00000 0.00000 -0.00016 -0.00016 -2.38540 D29 2.88863 -0.00000 0.00000 -0.00029 -0.00029 2.88834 D30 -1.26395 -0.00000 0.00000 -0.00035 -0.00035 -1.26430 D31 0.74858 0.00000 0.00000 -0.00023 -0.00023 0.74835 D32 0.77149 0.00000 0.00000 0.00024 0.00024 0.77173 D33 -1.24229 0.00000 0.00000 0.00023 0.00023 -1.24206 D34 3.01468 -0.00000 0.00000 0.00020 0.00020 3.01488 D35 -1.36639 -0.00000 0.00000 0.00020 0.00020 -1.36619 D36 2.90301 -0.00000 0.00000 0.00019 0.00019 2.90320 D37 0.87680 -0.00000 0.00000 0.00016 0.00016 0.87696 D38 2.89991 0.00000 0.00000 0.00022 0.00022 2.90013 D39 0.88613 0.00000 0.00000 0.00021 0.00021 0.88634 D40 -1.14009 -0.00000 0.00000 0.00018 0.00018 -1.13991 D41 -1.06282 0.00000 0.00000 -0.00001 -0.00001 -1.06283 D42 3.08721 -0.00000 0.00000 -0.00007 -0.00007 3.08713 D43 1.03937 0.00000 0.00000 0.00000 0.00001 1.03938 D44 0.94457 -0.00000 0.00000 -0.00004 -0.00004 0.94452 D45 -1.18859 -0.00000 0.00000 -0.00011 -0.00011 -1.18870 D46 3.04675 0.00000 0.00000 -0.00003 -0.00003 3.04673 D47 3.01491 -0.00000 0.00000 0.00003 0.00003 3.01494 D48 0.88175 -0.00000 0.00000 -0.00003 -0.00003 0.88171 D49 -1.16609 0.00000 0.00000 0.00004 0.00004 -1.16605 D50 1.18936 0.00000 0.00000 0.00003 0.00003 1.18939 D51 -1.95406 0.00000 0.00000 0.00007 0.00007 -1.95400 D52 -2.91134 -0.00000 0.00000 -0.00003 -0.00003 -2.91138 D53 0.22841 -0.00000 0.00000 0.00000 0.00000 0.22841 D54 -0.83615 0.00000 0.00000 0.00004 0.00004 -0.83611 D55 2.30361 0.00000 0.00000 0.00008 0.00008 2.30369 D56 0.98909 0.00000 0.00000 -0.00039 -0.00039 0.98870 D57 3.09329 -0.00000 0.00000 -0.00039 -0.00039 3.09291 D58 -1.08369 -0.00000 0.00000 -0.00044 -0.00044 -1.08413 D59 -2.15072 0.00000 0.00000 -0.00042 -0.00042 -2.15115 D60 -0.04652 -0.00000 0.00000 -0.00042 -0.00042 -0.04694 D61 2.05968 -0.00000 0.00000 -0.00047 -0.00047 2.05921 D62 -0.00467 -0.00000 0.00000 -0.00003 -0.00003 -0.00470 D63 3.13609 -0.00000 0.00000 -0.00000 -0.00000 3.13609 D64 3.13500 -0.00000 0.00000 0.00001 0.00001 3.13500 D65 -0.00743 -0.00000 0.00000 0.00003 0.00003 -0.00739 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001114 0.001800 YES RMS Displacement 0.000257 0.001200 YES Predicted change in Energy=-8.000313D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5107 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5317 -DE/DX = 0.0 ! ! R3 R(1,25) 1.0988 -DE/DX = 0.0 ! ! R4 R(1,26) 1.0961 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3332 -DE/DX = 0.0 ! ! R6 R(2,21) 1.5034 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5059 -DE/DX = 0.0 ! ! R8 R(3,20) 1.0874 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5456 -DE/DX = 0.0 ! ! R10 R(4,18) 1.0983 -DE/DX = 0.0 ! ! R11 R(4,19) 1.0942 -DE/DX = 0.0 ! ! R12 R(5,6) 1.532 -DE/DX = 0.0 ! ! R13 R(5,9) 1.0998 -DE/DX = 0.0 ! ! R14 R(5,10) 1.5181 -DE/DX = 0.0 ! ! R15 R(6,7) 1.0929 -DE/DX = 0.0 ! ! R16 R(6,8) 1.0952 -DE/DX = 0.0 ! ! R17 R(10,11) 1.5085 -DE/DX = 0.0 ! ! R18 R(10,15) 1.3323 -DE/DX = 0.0 ! ! R19 R(11,12) 1.0952 -DE/DX = 0.0 ! ! R20 R(11,13) 1.0906 -DE/DX = 0.0 ! ! R21 R(11,14) 1.094 -DE/DX = 0.0 ! ! R22 R(15,16) 1.0822 -DE/DX = 0.0 ! ! R23 R(15,17) 1.0842 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0955 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0958 -DE/DX = 0.0 ! ! R26 R(21,24) 1.0912 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.2646 -DE/DX = 0.0 ! ! A2 A(2,1,25) 108.989 -DE/DX = 0.0 ! ! A3 A(2,1,26) 109.1718 -DE/DX = 0.0 ! ! A4 A(6,1,25) 110.1455 -DE/DX = 0.0 ! ! A5 A(6,1,26) 109.7132 -DE/DX = 0.0 ! ! A6 A(25,1,26) 105.2403 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.1762 -DE/DX = 0.0 ! ! A8 A(1,2,21) 116.3111 -DE/DX = 0.0 ! ! A9 A(3,2,21) 122.5122 -DE/DX = 0.0 ! ! A10 A(2,3,4) 124.6855 -DE/DX = 0.0 ! ! A11 A(2,3,20) 118.9993 -DE/DX = 0.0 ! ! A12 A(4,3,20) 116.3138 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.7968 -DE/DX = 0.0 ! ! A14 A(3,4,18) 109.9102 -DE/DX = 0.0 ! ! A15 A(3,4,19) 108.9455 -DE/DX = 0.0 ! ! A16 A(5,4,18) 109.1673 -DE/DX = 0.0 ! ! A17 A(5,4,19) 110.132 -DE/DX = 0.0 ! ! A18 A(18,4,19) 105.6417 -DE/DX = 0.0 ! ! A19 A(4,5,6) 108.9848 -DE/DX = 0.0 ! ! A20 A(4,5,9) 106.6133 -DE/DX = 0.0 ! ! A21 A(4,5,10) 111.5477 -DE/DX = 0.0 ! ! A22 A(6,5,9) 107.181 -DE/DX = 0.0 ! ! A23 A(6,5,10) 115.362 -DE/DX = 0.0 ! ! A24 A(9,5,10) 106.6793 -DE/DX = 0.0 ! ! A25 A(1,6,5) 111.1286 -DE/DX = 0.0 ! ! A26 A(1,6,7) 109.9151 -DE/DX = 0.0 ! ! A27 A(1,6,8) 109.0492 -DE/DX = 0.0 ! ! A28 A(5,6,7) 110.3861 -DE/DX = 0.0 ! ! A29 A(5,6,8) 109.3676 -DE/DX = 0.0 ! ! A30 A(7,6,8) 106.8889 -DE/DX = 0.0 ! ! A31 A(5,10,11) 115.6432 -DE/DX = 0.0 ! ! A32 A(5,10,15) 123.5298 -DE/DX = 0.0 ! ! A33 A(11,10,15) 120.8269 -DE/DX = 0.0 ! ! A34 A(10,11,12) 110.8293 -DE/DX = 0.0 ! ! A35 A(10,11,13) 111.3989 -DE/DX = 0.0 ! ! A36 A(10,11,14) 111.6492 -DE/DX = 0.0 ! ! A37 A(12,11,13) 108.2245 -DE/DX = 0.0 ! ! A38 A(12,11,14) 106.6671 -DE/DX = 0.0 ! ! A39 A(13,11,14) 107.873 -DE/DX = 0.0 ! ! A40 A(10,15,16) 122.6155 -DE/DX = 0.0 ! ! A41 A(10,15,17) 120.9914 -DE/DX = 0.0 ! ! A42 A(16,15,17) 116.393 -DE/DX = 0.0 ! ! A43 A(2,21,22) 111.0895 -DE/DX = 0.0 ! ! A44 A(2,21,23) 110.9601 -DE/DX = 0.0 ! ! A45 A(2,21,24) 111.7838 -DE/DX = 0.0 ! ! A46 A(22,21,23) 106.5127 -DE/DX = 0.0 ! ! A47 A(22,21,24) 108.2201 -DE/DX = 0.0 ! ! A48 A(23,21,24) 108.0656 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -14.5082 -DE/DX = 0.0 ! ! D2 D(6,1,2,21) 165.7554 -DE/DX = 0.0 ! ! D3 D(25,1,2,3) 108.476 -DE/DX = 0.0 ! ! D4 D(25,1,2,21) -71.2604 -DE/DX = 0.0 ! ! D5 D(26,1,2,3) -137.07 -DE/DX = 0.0 ! ! D6 D(26,1,2,21) 43.1937 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 46.0441 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) 168.538 -DE/DX = 0.0 ! ! D9 D(2,1,6,8) -74.5904 -DE/DX = 0.0 ! ! D10 D(25,1,6,5) -76.2989 -DE/DX = 0.0 ! ! D11 D(25,1,6,7) 46.195 -DE/DX = 0.0 ! ! D12 D(25,1,6,8) 163.0666 -DE/DX = 0.0 ! ! D13 D(26,1,6,5) 168.3049 -DE/DX = 0.0 ! ! D14 D(26,1,6,7) -69.2013 -DE/DX = 0.0 ! ! D15 D(26,1,6,8) 47.6704 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -1.6477 -DE/DX = 0.0 ! ! D17 D(1,2,3,20) 178.8084 -DE/DX = 0.0 ! ! D18 D(21,2,3,4) 178.0721 -DE/DX = 0.0 ! ! D19 D(21,2,3,20) -1.4719 -DE/DX = 0.0 ! ! D20 D(1,2,21,22) -60.8503 -DE/DX = 0.0 ! ! D21 D(1,2,21,23) 57.4408 -DE/DX = 0.0 ! ! D22 D(1,2,21,24) 178.1516 -DE/DX = 0.0 ! ! D23 D(3,2,21,22) 119.4172 -DE/DX = 0.0 ! ! D24 D(3,2,21,23) -122.2917 -DE/DX = 0.0 ! ! D25 D(3,2,21,24) -1.5809 -DE/DX = 0.0 ! ! D26 D(2,3,4,5) -14.0486 -DE/DX = 0.0 ! ! D27 D(2,3,4,18) 108.0257 -DE/DX = 0.0 ! ! D28 D(2,3,4,19) -136.6645 -DE/DX = 0.0 ! ! D29 D(20,3,4,5) 165.5064 -DE/DX = 0.0 ! ! D30 D(20,3,4,18) -72.4193 -DE/DX = 0.0 ! ! D31 D(20,3,4,19) 42.8906 -DE/DX = 0.0 ! ! D32 D(3,4,5,6) 44.2033 -DE/DX = 0.0 ! ! D33 D(3,4,5,9) -71.1779 -DE/DX = 0.0 ! ! D34 D(3,4,5,10) 172.7286 -DE/DX = 0.0 ! ! D35 D(18,4,5,6) -78.2883 -DE/DX = 0.0 ! ! D36 D(18,4,5,9) 166.3305 -DE/DX = 0.0 ! ! D37 D(18,4,5,10) 50.2369 -DE/DX = 0.0 ! ! D38 D(19,4,5,6) 166.1526 -DE/DX = 0.0 ! ! D39 D(19,4,5,9) 50.7714 -DE/DX = 0.0 ! ! D40 D(19,4,5,10) -65.3221 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -60.8949 -DE/DX = 0.0 ! ! D42 D(4,5,6,7) 176.884 -DE/DX = 0.0 ! ! D43 D(4,5,6,8) 59.5516 -DE/DX = 0.0 ! ! D44 D(9,5,6,1) 54.1197 -DE/DX = 0.0 ! ! D45 D(9,5,6,7) -68.1014 -DE/DX = 0.0 ! ! D46 D(9,5,6,8) 174.5662 -DE/DX = 0.0 ! ! D47 D(10,5,6,1) 172.7414 -DE/DX = 0.0 ! ! D48 D(10,5,6,7) 50.5203 -DE/DX = 0.0 ! ! D49 D(10,5,6,8) -66.8121 -DE/DX = 0.0 ! ! D50 D(4,5,10,11) 68.1454 -DE/DX = 0.0 ! ! D51 D(4,5,10,15) -111.9597 -DE/DX = 0.0 ! ! D52 D(6,5,10,11) -166.8078 -DE/DX = 0.0 ! ! D53 D(6,5,10,15) 13.0871 -DE/DX = 0.0 ! ! D54 D(9,5,10,11) -47.9078 -DE/DX = 0.0 ! ! D55 D(9,5,10,15) 131.9871 -DE/DX = 0.0 ! ! D56 D(5,10,11,12) 56.6706 -DE/DX = 0.0 ! ! D57 D(5,10,11,13) 177.2326 -DE/DX = 0.0 ! ! D58 D(5,10,11,14) -62.0908 -DE/DX = 0.0 ! ! D59 D(15,10,11,12) -123.2274 -DE/DX = 0.0 ! ! D60 D(15,10,11,13) -2.6654 -DE/DX = 0.0 ! ! D61 D(15,10,11,14) 118.0112 -DE/DX = 0.0 ! ! D62 D(5,10,15,16) -0.2676 -DE/DX = 0.0 ! ! D63 D(5,10,15,17) 179.6849 -DE/DX = 0.0 ! ! D64 D(11,10,15,16) 179.622 -DE/DX = 0.0 ! ! D65 D(11,10,15,17) -0.4254 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.193901D+00 0.492848D+00 0.164397D+01 x -0.118390D+00 -0.300918D+00 -0.100375D+01 y -0.141996D+00 -0.360919D+00 -0.120389D+01 z 0.584685D-01 0.148612D+00 0.495717D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.118805D+03 0.176051D+02 0.195883D+02 aniso 0.438932D+02 0.650430D+01 0.723701D+01 xx 0.140853D+03 0.208723D+02 0.232235D+02 yx -0.176091D+01 -0.260940D+00 -0.290335D+00 yy 0.987952D+02 0.146399D+02 0.162891D+02 zx -0.981081D+01 -0.145381D+01 -0.161758D+01 zy -0.987517D+01 -0.146335D+01 -0.162820D+01 zz 0.116767D+03 0.173031D+02 0.192523D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.03291592 0.09919154 -0.10626306 6 1.75770619 2.08325243 0.89705163 6 4.13355661 2.23272471 0.07218342 6 5.30001329 0.47051457 -1.83358125 6 3.70201953 -1.93353828 -2.27855946 6 0.91701672 -1.18149565 -2.52201186 1 -0.24160986 -2.83872492 -2.94194834 1 0.69541044 0.12551034 -4.11144276 1 3.87768711 -3.09016175 -0.56084910 6 4.74372742 -3.50601232 -4.44015650 6 7.26777845 -4.74168671 -3.96218238 1 7.19275523 -5.94083672 -2.27704099 1 7.84788925 -5.90894534 -5.55857241 1 8.75143240 -3.34130097 -3.62784189 6 3.55143145 -3.81447885 -6.63606982 1 1.73479292 -2.96322607 -7.03311900 1 4.37247068 -4.94816313 -8.13214253 1 5.56375353 1.45754461 -3.64025474 1 7.19883380 -0.04472774 -1.19739463 1 5.35424145 3.71043708 0.81310246 6 0.71053481 3.84546019 2.86422036 1 -0.88923916 4.92770590 2.11899421 1 -0.00178980 2.79200132 4.49858923 1 2.13460226 5.17814391 3.53365830 1 -0.36571352 -1.32023497 1.37222986 1 -1.88176932 0.96556003 -0.45538077 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.193901D+00 0.492848D+00 0.164397D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.193901D+00 0.492848D+00 0.164397D+01 Dipole polarizability, Alpha (dipole orientation). 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WHEN A MATHEMATICIAN ENGAGED IN INVESTIGATING PHYSICAL ACTIONS AND RESULTS HAS ARRIVED AT HIS CONCLUSIONS, MAY THEY NOT BE EXPRESSED IN COMMON LANGUAGE AS FULLY, CLEARLY, AND DEFINITELY AS IN MATHEMATICAL FORMULAE? - LETTER FROM M. FARADAY TO J.C. MAXWELL, 1857. Job cpu time: 0 days 3 hours 55 minutes 56.5 seconds. Elapsed time: 0 days 0 hours 19 minutes 41.2 seconds. File lengths (MBytes): RWF= 280 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 16 at Sat Dec 25 06:25:30 2021.