Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-77271/390/Gau-478123.inp" -scrdir="/scratch/webmo-77271/390/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 478124. 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-Jun-2025 ****************************************** %NProcShared=32 Will use up to 32 processors via shared memory. %Mem=180GB ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT(maxstep=10,maxcycles=50,VeryTight) FREQ(Anh armonic,vibrot) int=ultrafine ---------------------------------------------------------------------- 1/6=50,7=1,8=10,18=20,19=15,26=4,38=1,80=1/1,3; 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=-5,75=-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; 1/6=50,7=1,8=10,18=20,19=15,26=4,80=1/3(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=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/6=50,7=1,8=10,18=20,19=15,26=4,80=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------------------------------- C6H13FSi 1-ETHYL-1-FLUOROSILACYCLOPENTANE conformer B C1 28Si ------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C Si 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 H 5 B5 4 A4 3 D3 0 H 5 B6 4 A5 3 D4 0 H 4 B7 3 A6 2 D5 0 H 4 B8 3 A7 2 D6 0 H 3 B9 2 A8 1 D7 0 H 3 B10 2 A9 1 D8 0 F 2 B11 1 A10 5 D9 0 C 2 B12 1 A11 5 D10 0 C 13 B13 2 A12 1 D11 0 H 14 B14 13 A13 2 D12 0 H 14 B15 13 A14 2 D13 0 H 14 B16 13 A15 2 D14 0 H 13 B17 2 A16 1 D15 0 H 13 B18 2 A17 1 D16 0 H 1 B19 2 A18 3 D17 0 H 1 B20 2 A19 3 D18 0 Variables: B1 1.88561 B2 1.88705 B3 1.55009 B4 1.54219 B5 1.09339 B6 1.09538 B7 1.09584 B8 1.09323 B9 1.09495 B10 1.09167 B11 1.63007 B12 1.87417 B13 1.53819 B14 1.09196 B15 1.09286 B16 1.09303 B17 1.0958 B18 1.09654 B19 1.09138 B20 1.09593 A1 96.45345 A2 103.74394 A3 109.04285 A4 111.13826 A5 109.03626 A6 109.34072 A7 111.8448 A8 108.6024 A9 114.83479 A10 109.93677 A11 116.87554 A12 114.79468 A13 111.24568 A14 111.38797 A15 111.57199 A16 107.94483 A17 107.77429 A18 114.26757 A19 109.69728 D1 9.96909 D2 -33.4867 D3 172.072 D4 -70.63868 D5 85.40049 D6 -156.87216 D7 -107.48445 D8 132.96545 D9 -98.51594 D10 139.95981 D11 62.70133 D12 59.75094 D13 179.77662 D14 -60.24757 D15 -174.29649 D16 -60.52053 D17 137.92132 D18 -101.96764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8856 estimate D2E/DX2 ! ! R2 R(1,5) 1.5487 estimate D2E/DX2 ! ! R3 R(1,20) 1.0914 estimate D2E/DX2 ! ! R4 R(1,21) 1.0959 estimate D2E/DX2 ! ! R5 R(2,3) 1.8871 estimate D2E/DX2 ! ! R6 R(2,12) 1.6301 estimate D2E/DX2 ! ! R7 R(2,13) 1.8742 estimate D2E/DX2 ! ! R8 R(3,4) 1.5501 estimate D2E/DX2 ! ! R9 R(3,10) 1.0949 estimate D2E/DX2 ! ! R10 R(3,11) 1.0917 estimate D2E/DX2 ! ! R11 R(4,5) 1.5422 estimate D2E/DX2 ! ! R12 R(4,8) 1.0958 estimate D2E/DX2 ! ! R13 R(4,9) 1.0932 estimate D2E/DX2 ! ! R14 R(5,6) 1.0934 estimate D2E/DX2 ! ! R15 R(5,7) 1.0954 estimate D2E/DX2 ! ! R16 R(13,14) 1.5382 estimate D2E/DX2 ! ! R17 R(13,18) 1.0958 estimate D2E/DX2 ! ! R18 R(13,19) 1.0965 estimate D2E/DX2 ! ! R19 R(14,15) 1.092 estimate D2E/DX2 ! ! R20 R(14,16) 1.0929 estimate D2E/DX2 ! ! R21 R(14,17) 1.093 estimate D2E/DX2 ! ! A1 A(2,1,5) 103.1823 estimate D2E/DX2 ! ! A2 A(2,1,20) 114.2676 estimate D2E/DX2 ! ! A3 A(2,1,21) 109.6973 estimate D2E/DX2 ! ! A4 A(5,1,20) 112.6611 estimate D2E/DX2 ! ! A5 A(5,1,21) 110.0325 estimate D2E/DX2 ! ! A6 A(20,1,21) 106.9813 estimate D2E/DX2 ! ! A7 A(1,2,3) 96.4535 estimate D2E/DX2 ! ! A8 A(1,2,12) 109.9368 estimate D2E/DX2 ! ! A9 A(1,2,13) 116.8755 estimate D2E/DX2 ! ! A10 A(3,2,12) 109.7725 estimate D2E/DX2 ! ! A11 A(3,2,13) 116.9846 estimate D2E/DX2 ! ! A12 A(12,2,13) 106.5165 estimate D2E/DX2 ! ! A13 A(2,3,4) 103.7439 estimate D2E/DX2 ! ! A14 A(2,3,10) 108.6024 estimate D2E/DX2 ! ! A15 A(2,3,11) 114.8348 estimate D2E/DX2 ! ! A16 A(4,3,10) 110.4043 estimate D2E/DX2 ! ! A17 A(4,3,11) 112.3515 estimate D2E/DX2 ! ! A18 A(10,3,11) 106.8706 estimate D2E/DX2 ! ! A19 A(3,4,5) 109.0429 estimate D2E/DX2 ! ! A20 A(3,4,8) 109.3407 estimate D2E/DX2 ! ! A21 A(3,4,9) 111.8448 estimate D2E/DX2 ! ! A22 A(5,4,8) 108.8336 estimate D2E/DX2 ! ! A23 A(5,4,9) 111.1862 estimate D2E/DX2 ! ! A24 A(8,4,9) 106.5142 estimate D2E/DX2 ! ! A25 A(1,5,4) 108.6956 estimate D2E/DX2 ! ! A26 A(1,5,6) 112.0099 estimate D2E/DX2 ! ! A27 A(1,5,7) 109.241 estimate D2E/DX2 ! ! A28 A(4,5,6) 111.1383 estimate D2E/DX2 ! ! A29 A(4,5,7) 109.0363 estimate D2E/DX2 ! ! A30 A(6,5,7) 106.656 estimate D2E/DX2 ! ! A31 A(2,13,14) 114.7947 estimate D2E/DX2 ! ! A32 A(2,13,18) 107.9448 estimate D2E/DX2 ! ! A33 A(2,13,19) 107.7743 estimate D2E/DX2 ! ! A34 A(14,13,18) 109.95 estimate D2E/DX2 ! ! A35 A(14,13,19) 110.2194 estimate D2E/DX2 ! ! A36 A(18,13,19) 105.7349 estimate D2E/DX2 ! ! A37 A(13,14,15) 111.2457 estimate D2E/DX2 ! ! A38 A(13,14,16) 111.388 estimate D2E/DX2 ! ! A39 A(13,14,17) 111.572 estimate D2E/DX2 ! ! A40 A(15,14,16) 107.5845 estimate D2E/DX2 ! ! A41 A(15,14,17) 107.4651 estimate D2E/DX2 ! ! A42 A(16,14,17) 107.371 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 15.2609 estimate D2E/DX2 ! ! D2 D(5,1,2,12) -98.5159 estimate D2E/DX2 ! ! D3 D(5,1,2,13) 139.9598 estimate D2E/DX2 ! ! D4 D(20,1,2,3) 137.9213 estimate D2E/DX2 ! ! D5 D(20,1,2,12) 24.1444 estimate D2E/DX2 ! ! D6 D(20,1,2,13) -97.3798 estimate D2E/DX2 ! ! D7 D(21,1,2,3) -101.9676 estimate D2E/DX2 ! ! D8 D(21,1,2,12) 144.2555 estimate D2E/DX2 ! ! D9 D(21,1,2,13) 22.7312 estimate D2E/DX2 ! ! D10 D(2,1,5,4) -37.2991 estimate D2E/DX2 ! ! D11 D(2,1,5,6) -160.4897 estimate D2E/DX2 ! ! D12 D(2,1,5,7) 81.5707 estimate D2E/DX2 ! ! D13 D(20,1,5,4) -161.0254 estimate D2E/DX2 ! ! D14 D(20,1,5,6) 75.784 estimate D2E/DX2 ! ! D15 D(20,1,5,7) -42.1556 estimate D2E/DX2 ! ! D16 D(21,1,5,4) 79.6928 estimate D2E/DX2 ! ! D17 D(21,1,5,6) -43.4977 estimate D2E/DX2 ! ! D18 D(21,1,5,7) -161.4373 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 9.9691 estimate D2E/DX2 ! ! D20 D(1,2,3,10) -107.4844 estimate D2E/DX2 ! ! D21 D(1,2,3,11) 132.9654 estimate D2E/DX2 ! ! D22 D(12,2,3,4) 123.8802 estimate D2E/DX2 ! ! D23 D(12,2,3,10) 6.4266 estimate D2E/DX2 ! ! D24 D(12,2,3,11) -113.1235 estimate D2E/DX2 ! ! D25 D(13,2,3,4) -114.6497 estimate D2E/DX2 ! ! D26 D(13,2,3,10) 127.8968 estimate D2E/DX2 ! ! D27 D(13,2,3,11) 8.3467 estimate D2E/DX2 ! ! D28 D(1,2,13,14) 62.7013 estimate D2E/DX2 ! ! D29 D(1,2,13,18) -174.2965 estimate D2E/DX2 ! ! D30 D(1,2,13,19) -60.5205 estimate D2E/DX2 ! ! D31 D(3,2,13,14) 176.2453 estimate D2E/DX2 ! ! D32 D(3,2,13,18) -60.7525 estimate D2E/DX2 ! ! D33 D(3,2,13,19) 53.0234 estimate D2E/DX2 ! ! D34 D(12,2,13,14) -60.5973 estimate D2E/DX2 ! ! D35 D(12,2,13,18) 62.4049 estimate D2E/DX2 ! ! D36 D(12,2,13,19) 176.1809 estimate D2E/DX2 ! ! D37 D(2,3,4,5) -33.4867 estimate D2E/DX2 ! ! D38 D(2,3,4,8) 85.4005 estimate D2E/DX2 ! ! D39 D(2,3,4,9) -156.8722 estimate D2E/DX2 ! ! D40 D(10,3,4,5) 82.7045 estimate D2E/DX2 ! ! D41 D(10,3,4,8) -158.4083 estimate D2E/DX2 ! ! D42 D(10,3,4,9) -40.6809 estimate D2E/DX2 ! ! D43 D(11,3,4,5) -158.1029 estimate D2E/DX2 ! ! D44 D(11,3,4,8) -39.2158 estimate D2E/DX2 ! ! D45 D(11,3,4,9) 78.5116 estimate D2E/DX2 ! ! D46 D(3,4,5,1) 48.3598 estimate D2E/DX2 ! ! D47 D(3,4,5,6) 172.072 estimate D2E/DX2 ! ! D48 D(3,4,5,7) -70.6387 estimate D2E/DX2 ! ! D49 D(8,4,5,1) -70.8434 estimate D2E/DX2 ! ! D50 D(8,4,5,6) 52.8689 estimate D2E/DX2 ! ! D51 D(8,4,5,7) 170.1582 estimate D2E/DX2 ! ! D52 D(9,4,5,1) 172.1363 estimate D2E/DX2 ! ! D53 D(9,4,5,6) -64.1515 estimate D2E/DX2 ! ! D54 D(9,4,5,7) 53.1378 estimate D2E/DX2 ! ! D55 D(2,13,14,15) 59.7509 estimate D2E/DX2 ! ! D56 D(2,13,14,16) 179.7766 estimate D2E/DX2 ! ! D57 D(2,13,14,17) -60.2476 estimate D2E/DX2 ! ! D58 D(18,13,14,15) -62.169 estimate D2E/DX2 ! ! D59 D(18,13,14,16) 57.8567 estimate D2E/DX2 ! ! D60 D(18,13,14,17) 177.8325 estimate D2E/DX2 ! ! D61 D(19,13,14,15) -178.3454 estimate D2E/DX2 ! ! D62 D(19,13,14,16) -58.3198 estimate D2E/DX2 ! ! D63 D(19,13,14,17) 61.656 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=1.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 50 maximum allowed number of steps= 126. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 14 0 0.000000 0.000000 1.885609 3 6 0 1.875097 0.000000 2.097706 4 6 0 2.407720 0.260664 0.665519 5 6 0 1.454717 -0.396900 -0.353181 6 1 0 1.718512 -0.117946 -1.376943 7 1 0 1.557865 -1.485452 -0.287896 8 1 0 2.434518 1.340213 0.479162 9 1 0 3.431420 -0.101864 0.539974 10 1 0 2.187128 -0.989799 2.446776 11 1 0 2.254804 0.724972 2.820192 12 9 0 -0.617819 -1.402317 2.441435 13 6 0 -0.951662 1.374432 2.732835 14 6 0 -2.464214 1.379130 2.453185 15 1 0 -2.929887 0.446999 2.779759 16 1 0 -2.963641 2.198597 2.976050 17 1 0 -2.675433 1.495432 1.387082 18 1 0 -0.770973 1.295469 3.810745 19 1 0 -0.506526 2.328358 2.425795 20 1 0 -0.738470 -0.666760 -0.448555 21 1 0 -0.213953 1.009374 -0.369383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Si 1.885609 0.000000 3 C 2.813602 1.887054 0.000000 4 C 2.511569 2.711767 1.550094 0.000000 5 C 1.548699 2.699243 2.518153 1.542192 0.000000 6 H 2.205259 3.689369 3.480175 2.188609 1.093386 7 H 2.171726 3.059025 2.828126 2.163371 1.095375 8 H 2.820044 3.114666 2.174582 1.095844 2.161103 9 H 3.475139 3.687242 2.204325 1.093229 2.189093 10 H 3.427819 2.465388 1.094950 2.187508 2.954270 11 H 3.682826 2.546207 1.091672 2.209429 3.459628 12 F 2.882499 1.630072 2.880846 3.882431 3.621623 13 C 3.203609 1.874170 3.206714 4.098746 4.295552 14 C 3.740651 2.880364 4.567055 5.308715 5.136925 15 H 4.063386 3.095731 4.873692 5.744108 5.454561 16 H 4.740662 3.847865 5.386901 6.160005 6.110833 17 H 3.364261 3.105284 4.842378 5.280506 4.864933 18 H 4.098099 2.445156 3.407995 4.589919 5.015584 19 H 3.400339 2.443281 3.346793 3.983310 4.358465 20 H 1.091379 2.537366 3.709278 3.464071 2.211784 21 H 1.095927 2.479838 3.386664 2.916292 2.182276 6 7 8 9 10 6 H 0.000000 7 H 1.755535 0.000000 8 H 2.466581 3.056351 0.000000 9 H 2.570775 2.471819 1.754167 0.000000 10 H 3.949754 2.849574 3.059683 2.443887 0.000000 11 H 4.314402 3.877100 2.427187 2.695826 1.756262 12 F 4.657045 3.491384 4.548489 4.658656 2.835124 13 C 5.123211 4.858134 4.067730 5.118544 3.939976 14 C 5.865690 5.647696 5.281653 6.372772 5.219852 15 H 6.261386 5.769297 5.904864 6.766396 5.325327 16 H 6.799815 6.683531 6.009276 7.219654 6.080824 17 H 5.435952 5.441693 5.192303 6.368877 5.562717 18 H 5.925149 5.473195 4.623486 5.505506 3.979098 19 H 5.039446 5.115757 3.662725 4.996971 4.273918 20 H 2.683255 2.443199 3.867357 4.322531 4.128731 21 H 2.453661 3.061068 2.800694 3.917975 4.206261 11 12 13 14 15 11 H 0.000000 12 F 3.594548 0.000000 13 C 3.272744 2.811885 0.000000 14 C 4.778258 3.338527 1.538194 0.000000 15 H 5.192295 2.979948 2.185340 1.091957 0.000000 16 H 5.424761 4.330736 2.187799 1.092859 1.762886 17 H 5.191786 3.707072 2.190223 1.093030 1.761678 18 H 3.234500 3.029276 1.095798 2.171873 2.538453 19 H 3.217350 3.732367 1.096537 2.175851 3.088281 20 H 4.645569 2.984568 3.785915 3.947652 4.057681 21 H 4.043394 3.725595 3.209554 3.628675 4.196386 16 17 18 19 20 16 H 0.000000 17 H 1.761342 0.000000 18 H 2.513990 3.088866 0.000000 19 H 2.521316 2.544965 1.747820 0.000000 20 H 4.988946 3.434598 4.689673 4.157694 0.000000 21 H 4.490764 3.062728 4.226770 3.104567 1.758070 21 21 H 0.000000 Stoichiometry C6H13FSi Framework group C1[X(C6H13FSi)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.659419 1.389074 0.251969 2 14 0 0.260375 -0.255057 0.172394 3 6 0 -1.206139 -1.290596 -0.408956 4 6 0 -2.286317 -0.235411 -0.759085 5 6 0 -2.147745 0.963994 0.200385 6 1 0 -2.799093 1.788379 -0.102316 7 1 0 -2.471164 0.659723 1.201717 8 1 0 -2.132981 0.113822 -1.786411 9 1 0 -3.294232 -0.657119 -0.721400 10 1 0 -1.541627 -1.918872 0.422688 11 1 0 -0.992545 -1.959236 -1.245046 12 9 0 0.702381 -0.717804 1.671604 13 6 0 1.809975 -0.308854 -0.880393 14 6 0 2.941148 0.621992 -0.411334 15 1 0 3.260085 0.376747 0.603805 16 1 0 3.816789 0.543621 -1.060528 17 1 0 2.626684 1.668809 -0.412507 18 1 0 2.164984 -1.345237 -0.905920 19 1 0 1.523146 -0.067310 -1.910820 20 1 0 -0.424627 1.992335 1.130637 21 1 0 -0.411122 1.994176 -0.627380 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7066398 1.1096845 1.0815114 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 318 symmetry adapted cartesian basis functions of A symmetry. There are 302 symmetry adapted basis functions of A symmetry. 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9371274315 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 ExpMin= 3.31D-02 ExpMax= 6.94D+04 ExpMxC= 2.33D+03 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) = -626.034857443 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0032 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -66.10930 -24.64788 -10.17197 -10.17100 -10.16598 Alpha occ. eigenvalues -- -10.16081 -10.15280 -10.15260 -5.27931 -3.64010 Alpha occ. eigenvalues -- -3.63662 -3.63589 -1.16478 -0.80774 -0.76044 Alpha occ. eigenvalues -- -0.71203 -0.65210 -0.62027 -0.57007 -0.51460 Alpha occ. eigenvalues -- -0.47207 -0.46751 -0.44924 -0.44090 -0.43052 Alpha occ. eigenvalues -- -0.41331 -0.40905 -0.39087 -0.37100 -0.36565 Alpha occ. eigenvalues -- -0.35563 -0.35473 -0.34008 -0.33069 -0.28828 Alpha occ. eigenvalues -- -0.28372 Alpha virt. eigenvalues -- -0.00749 0.00509 0.01397 0.01890 0.03325 Alpha virt. eigenvalues -- 0.03657 0.04072 0.05093 0.05547 0.05894 Alpha virt. eigenvalues -- 0.06266 0.07218 0.08215 0.08563 0.08833 Alpha virt. eigenvalues -- 0.09911 0.10346 0.10761 0.11362 0.11570 Alpha virt. eigenvalues -- 0.11924 0.12468 0.12823 0.13472 0.14437 Alpha virt. eigenvalues -- 0.14671 0.15240 0.15686 0.16231 0.16394 Alpha virt. eigenvalues -- 0.17198 0.18169 0.20081 0.20546 0.20806 Alpha virt. eigenvalues -- 0.21160 0.22856 0.22940 0.24352 0.24931 Alpha virt. eigenvalues -- 0.25708 0.26262 0.26760 0.28080 0.29524 Alpha virt. eigenvalues -- 0.30320 0.30514 0.30928 0.32898 0.33454 Alpha virt. eigenvalues -- 0.33968 0.35527 0.36192 0.36942 0.37658 Alpha virt. eigenvalues -- 0.39796 0.41178 0.42060 0.42235 0.43500 Alpha virt. eigenvalues -- 0.44425 0.46186 0.46711 0.47215 0.48905 Alpha virt. eigenvalues -- 0.51201 0.51346 0.52134 0.54721 0.55188 Alpha virt. eigenvalues -- 0.55724 0.57296 0.58150 0.60240 0.60990 Alpha virt. eigenvalues -- 0.62153 0.62996 0.63681 0.63861 0.65073 Alpha virt. eigenvalues -- 0.66344 0.67075 0.67321 0.70552 0.70847 Alpha virt. eigenvalues -- 0.71900 0.72297 0.73414 0.74243 0.75117 Alpha virt. eigenvalues -- 0.75442 0.76408 0.77442 0.80264 0.80931 Alpha virt. eigenvalues -- 0.83221 0.85841 0.86587 0.88229 0.89274 Alpha virt. eigenvalues -- 0.92242 0.94069 0.95531 0.97466 0.98423 Alpha virt. eigenvalues -- 1.04009 1.05339 1.06668 1.08564 1.09042 Alpha virt. eigenvalues -- 1.13125 1.14716 1.15528 1.18228 1.18948 Alpha virt. eigenvalues -- 1.23317 1.23892 1.25450 1.27062 1.28442 Alpha virt. eigenvalues -- 1.29370 1.31077 1.32947 1.35475 1.36875 Alpha virt. eigenvalues -- 1.38139 1.38575 1.39956 1.43559 1.44085 Alpha virt. eigenvalues -- 1.46135 1.47686 1.48677 1.51034 1.52507 Alpha virt. eigenvalues -- 1.57120 1.65111 1.68291 1.69483 1.72964 Alpha virt. eigenvalues -- 1.73783 1.77952 1.80027 1.80539 1.82426 Alpha virt. eigenvalues -- 1.84293 1.86692 1.87278 1.88370 1.89874 Alpha virt. eigenvalues -- 1.91680 1.93561 1.98024 1.99883 2.02069 Alpha virt. eigenvalues -- 2.02906 2.07602 2.09208 2.12002 2.14082 Alpha virt. eigenvalues -- 2.16147 2.18105 2.19682 2.21548 2.22852 Alpha virt. eigenvalues -- 2.23690 2.25753 2.27147 2.28578 2.30693 Alpha virt. eigenvalues -- 2.32581 2.33640 2.35009 2.37581 2.38632 Alpha virt. eigenvalues -- 2.39603 2.42696 2.43699 2.46505 2.47299 Alpha virt. eigenvalues -- 2.51811 2.56412 2.57194 2.60899 2.64469 Alpha virt. eigenvalues -- 2.70412 2.73796 2.75543 2.76777 2.78108 Alpha virt. eigenvalues -- 2.80012 2.80946 2.81541 2.83485 2.84832 Alpha virt. eigenvalues -- 2.87112 2.90120 2.91210 2.98226 3.03598 Alpha virt. eigenvalues -- 3.12032 3.20645 3.21808 3.23708 3.26779 Alpha virt. eigenvalues -- 3.27637 3.28667 3.29455 3.32915 3.35974 Alpha virt. eigenvalues -- 3.40594 3.41880 3.44018 3.44730 3.47411 Alpha virt. eigenvalues -- 3.49567 3.51077 3.52602 3.54721 3.55479 Alpha virt. eigenvalues -- 3.55913 3.58776 3.60680 3.60855 3.63600 Alpha virt. eigenvalues -- 3.65349 3.65861 3.69920 3.72948 3.73957 Alpha virt. eigenvalues -- 3.80086 3.81731 3.85871 3.90925 3.93745 Alpha virt. eigenvalues -- 4.18902 4.19713 4.21144 4.23238 4.23795 Alpha virt. eigenvalues -- 4.27805 4.31093 4.39675 4.41640 4.42210 Alpha virt. eigenvalues -- 4.46361 5.97229 6.40390 6.43804 6.49433 Alpha virt. eigenvalues -- 9.10151 9.10295 9.23269 9.27067 9.46466 Alpha virt. eigenvalues -- 11.54712 11.66559 11.74039 23.85183 23.89534 Alpha virt. eigenvalues -- 23.96527 23.99479 24.01472 24.04325 66.89344 Alpha virt. eigenvalues -- 141.47461 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.761013 0.238806 0.014181 -0.053638 0.042215 -0.024182 2 Si 0.238806 11.529218 0.297705 -0.063309 -0.042827 0.001737 3 C 0.014181 0.297705 5.729482 0.092849 -0.066994 0.012157 4 C -0.053638 -0.063309 0.092849 5.301105 0.125316 -0.032605 5 C 0.042215 -0.042827 -0.066994 0.125316 5.383218 0.399124 6 H -0.024182 0.001737 0.012157 -0.032605 0.399124 0.608644 7 H -0.081759 0.018626 -0.009811 -0.049562 0.463885 -0.040309 8 H -0.008244 0.014330 -0.070013 0.453350 -0.054518 -0.008768 9 H 0.018777 0.003667 -0.018888 0.396431 -0.042633 -0.000699 10 H -0.015248 -0.006577 0.400813 -0.056306 0.020218 -0.000147 11 H 0.000954 -0.034214 0.383697 -0.018243 0.013596 -0.000186 12 F 0.049218 0.290473 0.017286 -0.008162 -0.025375 -0.000070 13 C -0.030025 0.268006 -0.077340 0.071049 -0.017138 -0.000998 14 C 0.043025 -0.112747 -0.003746 0.004141 -0.016790 -0.000151 15 H -0.001445 -0.002850 -0.000620 -0.000458 -0.000468 0.000001 16 H 0.000501 0.007054 0.000729 0.000307 -0.000076 -0.000000 17 H -0.005028 0.000121 -0.002001 -0.000490 0.001961 0.000007 18 H -0.000498 -0.031427 -0.010926 0.001031 0.001528 0.000008 19 H -0.000898 0.001333 0.007500 -0.006336 -0.001771 0.000031 20 H 0.396481 -0.029308 -0.001284 0.014153 -0.015681 -0.001317 21 H 0.373971 -0.010496 -0.014290 0.013354 -0.035408 -0.012369 7 8 9 10 11 12 1 C -0.081759 -0.008244 0.018777 -0.015248 0.000954 0.049218 2 Si 0.018626 0.014330 0.003667 -0.006577 -0.034214 0.290473 3 C -0.009811 -0.070013 -0.018888 0.400813 0.383697 0.017286 4 C -0.049562 0.453350 0.396431 -0.056306 -0.018243 -0.008162 5 C 0.463885 -0.054518 -0.042633 0.020218 0.013596 -0.025375 6 H -0.040309 -0.008768 -0.000699 -0.000147 -0.000186 -0.000070 7 H 0.588029 0.007966 -0.007834 0.000814 -0.000246 -0.000649 8 H 0.007966 0.604618 -0.040330 0.007614 -0.010802 -0.000154 9 H -0.007834 -0.040330 0.604949 -0.011538 -0.000671 -0.000045 10 H 0.000814 0.007614 -0.011538 0.563044 -0.030087 -0.001544 11 H -0.000246 -0.010802 -0.000671 -0.030087 0.575112 0.000669 12 F -0.000649 -0.000154 -0.000045 -0.001544 0.000669 9.253161 13 C 0.000839 -0.001135 -0.001453 -0.001265 0.001470 -0.023443 14 C -0.000693 -0.000122 0.000348 -0.001714 0.002826 -0.020212 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003296 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000235 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000507 18 H 0.000003 0.000057 -0.000001 0.000029 0.001409 -0.003722 19 H 0.000000 0.000171 0.000022 0.000037 0.000433 0.002366 20 H -0.008453 -0.000140 -0.000178 0.000020 0.000007 -0.002597 21 H 0.007512 0.001012 -0.000134 -0.000136 -0.000176 0.000630 13 14 15 16 17 18 1 C -0.030025 0.043025 -0.001445 0.000501 -0.005028 -0.000498 2 Si 0.268006 -0.112747 -0.002850 0.007054 0.000121 -0.031427 3 C -0.077340 -0.003746 -0.000620 0.000729 -0.002001 -0.010926 4 C 0.071049 0.004141 -0.000458 0.000307 -0.000490 0.001031 5 C -0.017138 -0.016790 -0.000468 -0.000076 0.001961 0.001528 6 H -0.000998 -0.000151 0.000001 -0.000000 0.000007 0.000008 7 H 0.000839 -0.000693 0.000003 -0.000000 0.000006 0.000003 8 H -0.001135 -0.000122 0.000003 -0.000001 0.000010 0.000057 9 H -0.001453 0.000348 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001265 -0.001714 0.000006 0.000004 0.000001 0.000029 11 H 0.001470 0.002826 0.000005 -0.000015 0.000015 0.001409 12 F -0.023443 -0.020212 0.003296 -0.000235 -0.000507 -0.003722 13 C 5.537736 0.072779 -0.069331 -0.028774 -0.045791 0.413385 14 C 0.072779 5.339486 0.444961 0.396294 0.415636 -0.026743 15 H -0.069331 0.444961 0.547990 -0.031157 -0.031763 -0.005096 16 H -0.028774 0.396294 -0.031157 0.586898 -0.032752 -0.007439 17 H -0.045791 0.415636 -0.031763 -0.032752 0.577149 0.007489 18 H 0.413385 -0.026743 -0.005096 -0.007439 0.007489 0.572250 19 H 0.377912 -0.039645 0.007425 -0.007826 -0.005884 -0.035214 20 H -0.004173 0.001976 0.000072 0.000009 -0.000203 -0.000100 21 H 0.009831 -0.002923 0.000086 -0.000100 0.000596 -0.000046 19 20 21 1 C -0.000898 0.396481 0.373971 2 Si 0.001333 -0.029308 -0.010496 3 C 0.007500 -0.001284 -0.014290 4 C -0.006336 0.014153 0.013354 5 C -0.001771 -0.015681 -0.035408 6 H 0.000031 -0.001317 -0.012369 7 H 0.000000 -0.008453 0.007512 8 H 0.000171 -0.000140 0.001012 9 H 0.000022 -0.000178 -0.000134 10 H 0.000037 0.000020 -0.000136 11 H 0.000433 0.000007 -0.000176 12 F 0.002366 -0.002597 0.000630 13 C 0.377912 -0.004173 0.009831 14 C -0.039645 0.001976 -0.002923 15 H 0.007425 0.000072 0.000086 16 H -0.007826 0.000009 -0.000100 17 H -0.005884 -0.000203 0.000596 18 H -0.035214 -0.000100 -0.000046 19 H 0.579631 0.000100 -0.000068 20 H 0.000100 0.561060 -0.031816 21 H -0.000068 -0.031816 0.577985 Mulliken charges: 1 1 C -0.718177 2 Si 1.662681 3 C -0.680486 4 C -0.183977 5 C -0.131381 6 H 0.100093 7 H 0.111631 8 H 0.105095 9 H 0.100211 10 H 0.131961 11 H 0.114449 12 F -0.530385 13 C -0.452138 14 C -0.495986 15 H 0.139337 16 H 0.116580 17 H 0.121430 18 H 0.124022 19 H 0.120682 20 H 0.121373 21 H 0.122987 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473818 2 Si 1.662681 3 C -0.434076 4 C 0.021330 5 C 0.080342 12 F -0.530385 13 C -0.207435 14 C -0.118639 Electronic spatial extent (au): = 1312.7432 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3879 Y= 0.5064 Z= -1.7663 Tot= 1.8779 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2742 YY= -57.9162 ZZ= -60.6540 XY= 0.3475 XZ= -1.9457 YZ= 1.3283 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3406 YY= 0.6986 ZZ= -2.0392 XY= 0.3475 XZ= -1.9457 YZ= 1.3283 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0887 YYY= -6.4798 ZZZ= 5.0006 XYY= 2.1150 XXY= -3.2760 XXZ= 4.4391 XZZ= -1.2299 YZZ= 2.0600 YYZ= 3.0827 XYZ= 2.4097 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.3167 YYYY= -363.3815 ZZZZ= -289.0424 XXXY= -7.4013 XXXZ= 3.9619 YYYX= -6.3818 YYYZ= -8.9401 ZZZX= 2.2714 ZZZY= -3.1528 XXYY= -256.2205 XXZZ= -242.0973 YYZZ= -107.1832 XXYZ= -5.0631 YYXZ= 1.6608 ZZXY= 1.3603 N-N= 4.849371274315D+02 E-N=-2.446223457829D+03 KE= 6.240394534870D+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 -0.000010999 0.000000157 0.000003335 2 14 -0.000002820 -0.000002630 -0.000002776 3 6 -0.000001289 0.000004068 0.000006253 4 6 -0.000000274 -0.000005228 -0.000003973 5 6 0.000009368 0.000002174 0.000001596 6 1 -0.000001862 -0.000000827 -0.000000632 7 1 0.000000454 0.000001404 0.000001328 8 1 -0.000000621 -0.000000494 -0.000000227 9 1 0.000001829 0.000001038 0.000001682 10 1 0.000000830 -0.000000214 -0.000001262 11 1 0.000000099 0.000000793 -0.000000249 12 9 0.000000724 0.000003909 -0.000004183 13 6 0.000015910 0.000004614 0.000010488 14 6 -0.000006936 -0.000004227 -0.000005564 15 1 -0.000001092 -0.000000372 0.000000405 16 1 -0.000000501 -0.000000030 -0.000000147 17 1 0.000000630 -0.000000422 0.000000404 18 1 -0.000003355 0.000000168 -0.000002873 19 1 -0.000004371 -0.000000615 -0.000001604 20 1 0.000000590 -0.000001519 0.000001170 21 1 0.000003687 -0.000001746 -0.000003170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015910 RMS 0.000003902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008098 RMS 0.000001753 Search for a local minimum. Step number 1 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00261 0.00463 0.00691 0.01109 0.02236 Eigenvalues --- 0.02278 0.03567 0.04042 0.04377 0.04854 Eigenvalues --- 0.04907 0.04946 0.05321 0.05367 0.05390 Eigenvalues --- 0.05444 0.05847 0.05952 0.06069 0.07019 Eigenvalues --- 0.07104 0.07635 0.07696 0.07987 0.08907 Eigenvalues --- 0.09670 0.09995 0.11611 0.12552 0.13646 Eigenvalues --- 0.16000 0.16000 0.16000 0.19219 0.19645 Eigenvalues --- 0.20281 0.20690 0.21048 0.21924 0.26770 Eigenvalues --- 0.26971 0.27209 0.28679 0.34068 0.34137 Eigenvalues --- 0.34146 0.34151 0.34199 0.34247 0.34424 Eigenvalues --- 0.34442 0.34465 0.34484 0.34587 0.34620 Eigenvalues --- 0.34654 0.45816 RFO step: Lambda= 0.00000000D+00 EMin= 2.60708665D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00004314 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.56328 -0.00000 0.00000 -0.00001 -0.00001 3.56328 R2 2.92662 0.00001 0.00000 0.00002 0.00002 2.92664 R3 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R4 2.07100 -0.00000 0.00000 -0.00000 -0.00000 2.07100 R5 3.56602 0.00000 0.00000 0.00000 0.00000 3.56602 R6 3.08039 -0.00001 0.00000 -0.00001 -0.00001 3.08038 R7 3.54167 0.00000 0.00000 0.00000 0.00000 3.54167 R8 2.92925 0.00000 0.00000 0.00001 0.00001 2.92926 R9 2.06915 0.00000 0.00000 0.00000 0.00000 2.06916 R10 2.06296 -0.00000 0.00000 -0.00000 -0.00000 2.06296 R11 2.91432 -0.00000 0.00000 -0.00001 -0.00001 2.91431 R12 2.07085 -0.00000 0.00000 -0.00000 -0.00000 2.07084 R13 2.06590 0.00000 0.00000 0.00000 0.00000 2.06591 R14 2.06620 0.00000 0.00000 0.00000 0.00000 2.06620 R15 2.06996 -0.00000 0.00000 -0.00000 -0.00000 2.06995 R16 2.90677 0.00001 0.00000 0.00002 0.00002 2.90679 R17 2.07076 -0.00000 0.00000 -0.00001 -0.00001 2.07075 R18 2.07216 -0.00000 0.00000 -0.00001 -0.00001 2.07215 R19 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R20 2.06521 0.00000 0.00000 0.00000 0.00000 2.06521 R21 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06552 A1 1.80087 -0.00000 0.00000 -0.00001 -0.00001 1.80086 A2 1.99435 -0.00000 0.00000 -0.00001 -0.00001 1.99434 A3 1.91458 0.00000 0.00000 0.00004 0.00004 1.91462 A4 1.96631 0.00000 0.00000 -0.00000 -0.00000 1.96631 A5 1.92043 -0.00000 0.00000 -0.00003 -0.00003 1.92040 A6 1.86718 0.00000 0.00000 0.00001 0.00001 1.86719 A7 1.68343 0.00000 0.00000 0.00001 0.00001 1.68344 A8 1.91876 -0.00000 0.00000 -0.00003 -0.00003 1.91872 A9 2.03986 0.00000 0.00000 0.00003 0.00003 2.03989 A10 1.91589 0.00000 0.00000 0.00000 0.00000 1.91590 A11 2.04177 -0.00000 0.00000 0.00000 0.00000 2.04177 A12 1.85906 -0.00000 0.00000 -0.00001 -0.00001 1.85905 A13 1.81067 0.00000 0.00000 0.00000 0.00000 1.81067 A14 1.89547 0.00000 0.00000 -0.00000 -0.00000 1.89547 A15 2.00425 -0.00000 0.00000 0.00001 0.00001 2.00426 A16 1.92692 -0.00000 0.00000 -0.00003 -0.00003 1.92689 A17 1.96090 0.00000 0.00000 0.00001 0.00001 1.96091 A18 1.86524 0.00000 0.00000 0.00001 0.00001 1.86525 A19 1.90316 -0.00000 0.00000 0.00000 0.00000 1.90316 A20 1.90836 0.00000 0.00000 -0.00000 -0.00000 1.90835 A21 1.95206 -0.00000 0.00000 -0.00000 -0.00000 1.95206 A22 1.89951 0.00000 0.00000 -0.00001 -0.00001 1.89949 A23 1.94057 0.00000 0.00000 0.00002 0.00002 1.94058 A24 1.85902 -0.00000 0.00000 -0.00000 -0.00000 1.85902 A25 1.89710 0.00000 0.00000 0.00001 0.00001 1.89711 A26 1.95494 -0.00000 0.00000 -0.00001 -0.00001 1.95493 A27 1.90662 -0.00000 0.00000 -0.00001 -0.00001 1.90661 A28 1.93973 0.00000 0.00000 0.00002 0.00002 1.93975 A29 1.90304 -0.00000 0.00000 -0.00001 -0.00001 1.90303 A30 1.86150 0.00000 0.00000 0.00000 0.00000 1.86150 A31 2.00355 -0.00001 0.00000 -0.00004 -0.00004 2.00350 A32 1.88399 0.00000 0.00000 0.00002 0.00002 1.88401 A33 1.88102 0.00000 0.00000 0.00003 0.00003 1.88104 A34 1.91899 0.00000 0.00000 -0.00001 -0.00001 1.91898 A35 1.92369 0.00000 0.00000 -0.00001 -0.00001 1.92368 A36 1.84542 -0.00000 0.00000 0.00002 0.00002 1.84545 A37 1.94160 0.00000 0.00000 0.00001 0.00001 1.94161 A38 1.94409 -0.00000 0.00000 -0.00001 -0.00001 1.94408 A39 1.94730 -0.00000 0.00000 -0.00000 -0.00000 1.94729 A40 1.87770 -0.00000 0.00000 -0.00000 -0.00000 1.87770 A41 1.87562 0.00000 0.00000 0.00001 0.00001 1.87563 A42 1.87398 0.00000 0.00000 0.00000 0.00000 1.87398 D1 0.26635 -0.00000 0.00000 0.00002 0.00002 0.26637 D2 -1.71943 -0.00000 0.00000 0.00002 0.00002 -1.71941 D3 2.44276 -0.00000 0.00000 0.00004 0.00004 2.44280 D4 2.40718 -0.00000 0.00000 0.00000 0.00000 2.40718 D5 0.42140 -0.00000 0.00000 0.00000 0.00000 0.42140 D6 -1.69960 -0.00000 0.00000 0.00002 0.00002 -1.69957 D7 -1.77967 0.00000 0.00000 0.00004 0.00004 -1.77963 D8 2.51773 0.00000 0.00000 0.00004 0.00004 2.51777 D9 0.39673 0.00000 0.00000 0.00006 0.00006 0.39680 D10 -0.65099 -0.00000 0.00000 -0.00001 -0.00001 -0.65100 D11 -2.80107 -0.00000 0.00000 -0.00003 -0.00003 -2.80111 D12 1.42368 -0.00000 0.00000 -0.00002 -0.00002 1.42366 D13 -2.81042 0.00000 0.00000 0.00001 0.00001 -2.81041 D14 1.32268 -0.00000 0.00000 -0.00001 -0.00001 1.32267 D15 -0.73575 0.00000 0.00000 0.00000 0.00000 -0.73575 D16 1.39090 0.00000 0.00000 0.00002 0.00002 1.39092 D17 -0.75918 0.00000 0.00000 -0.00001 -0.00001 -0.75918 D18 -2.81761 0.00000 0.00000 0.00001 0.00001 -2.81760 D19 0.17399 -0.00000 0.00000 -0.00003 -0.00003 0.17397 D20 -1.87596 0.00000 0.00000 0.00000 0.00000 -1.87595 D21 2.32068 0.00000 0.00000 -0.00001 -0.00001 2.32068 D22 2.16212 -0.00000 0.00000 -0.00006 -0.00006 2.16206 D23 0.11217 -0.00000 0.00000 -0.00003 -0.00003 0.11214 D24 -1.97438 -0.00000 0.00000 -0.00004 -0.00004 -1.97442 D25 -2.00101 -0.00000 0.00000 -0.00007 -0.00007 -2.00109 D26 2.23222 -0.00000 0.00000 -0.00004 -0.00004 2.23218 D27 0.14568 -0.00000 0.00000 -0.00005 -0.00005 0.14562 D28 1.09434 -0.00000 0.00000 0.00001 0.00001 1.09435 D29 -3.04205 -0.00000 0.00000 -0.00002 -0.00002 -3.04206 D30 -1.05628 0.00000 0.00000 0.00003 0.00003 -1.05625 D31 3.07606 0.00000 0.00000 0.00005 0.00005 3.07611 D32 -1.06033 -0.00000 0.00000 0.00002 0.00002 -1.06031 D33 0.92543 0.00000 0.00000 0.00007 0.00007 0.92550 D34 -1.05762 0.00000 0.00000 0.00004 0.00004 -1.05758 D35 1.08917 -0.00000 0.00000 0.00002 0.00002 1.08919 D36 3.07494 0.00000 0.00000 0.00007 0.00007 3.07500 D37 -0.58445 0.00000 0.00000 0.00003 0.00003 -0.58443 D38 1.49052 -0.00000 0.00000 0.00001 0.00001 1.49053 D39 -2.73794 -0.00000 0.00000 0.00000 0.00000 -2.73793 D40 1.44347 0.00000 0.00000 0.00001 0.00001 1.44348 D41 -2.76475 -0.00000 0.00000 -0.00000 -0.00000 -2.76475 D42 -0.71002 -0.00000 0.00000 -0.00001 -0.00001 -0.71003 D43 -2.75942 -0.00000 0.00000 0.00001 0.00001 -2.75941 D44 -0.68444 -0.00000 0.00000 -0.00001 -0.00001 -0.68445 D45 1.37029 -0.00000 0.00000 -0.00002 -0.00002 1.37027 D46 0.84404 -0.00000 0.00000 -0.00001 -0.00001 0.84403 D47 3.00322 -0.00000 0.00000 -0.00001 -0.00001 3.00321 D48 -1.23288 0.00000 0.00000 -0.00000 -0.00000 -1.23288 D49 -1.23645 0.00000 0.00000 -0.00000 -0.00000 -1.23645 D50 0.92274 -0.00000 0.00000 0.00000 0.00000 0.92274 D51 2.96982 0.00000 0.00000 0.00001 0.00001 2.96983 D52 3.00434 -0.00000 0.00000 -0.00000 -0.00000 3.00434 D53 -1.11965 -0.00000 0.00000 0.00000 0.00000 -1.11965 D54 0.92743 -0.00000 0.00000 0.00001 0.00001 0.92744 D55 1.04285 0.00000 0.00000 0.00002 0.00002 1.04287 D56 3.13769 -0.00000 0.00000 0.00001 0.00001 3.13771 D57 -1.05152 -0.00000 0.00000 0.00001 0.00001 -1.05151 D58 -1.08505 0.00000 0.00000 0.00003 0.00003 -1.08502 D59 1.00979 0.00000 0.00000 0.00002 0.00002 1.00981 D60 3.10376 0.00000 0.00000 0.00002 0.00002 3.10378 D61 -3.11272 0.00000 0.00000 0.00001 0.00001 -3.11270 D62 -1.01787 -0.00000 0.00000 0.00001 0.00001 -1.01787 D63 1.07610 -0.00000 0.00000 0.00000 0.00000 1.07610 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.554490D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000002 0.000043 -0.000015 2 14 0 0.000001 0.000052 1.885590 3 6 0 1.875098 0.000025 2.097706 4 6 0 2.407743 0.260632 0.665512 5 6 0 1.454721 -0.396911 -0.353177 6 1 0 1.718512 -0.117998 -1.376952 7 1 0 1.557829 -1.485462 -0.287860 8 1 0 2.434573 1.340175 0.479129 9 1 0 3.431437 -0.101926 0.539992 10 1 0 2.187108 -0.989780 2.446780 11 1 0 2.254822 0.724996 2.820182 12 9 0 -0.617845 -1.402265 2.441370 13 6 0 -0.951659 1.374461 2.732860 14 6 0 -2.464224 1.379092 2.453205 15 1 0 -2.929865 0.446945 2.779784 16 1 0 -2.963682 2.198541 2.976070 17 1 0 -2.675440 1.495386 1.387103 18 1 0 -0.770979 1.295486 3.810766 19 1 0 -0.506576 2.328409 2.425822 20 1 0 -0.738481 -0.666710 -0.448557 21 1 0 -0.213894 1.009411 -0.369443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Si 1.885605 0.000000 3 C 2.813612 1.887056 0.000000 4 C 2.511582 2.711773 1.550098 0.000000 5 C 1.548710 2.699235 2.518155 1.542187 0.000000 6 H 2.205259 3.689363 3.480186 2.188621 1.093386 7 H 2.171729 3.058998 2.828119 2.163358 1.095373 8 H 2.820048 3.114676 2.174582 1.095843 2.161090 9 H 3.475162 3.687247 2.204328 1.093231 2.189104 10 H 3.427824 2.465388 1.094950 2.187492 2.954258 11 H 3.682836 2.546218 1.091671 2.209439 3.459631 12 F 2.882457 1.630066 2.880848 3.882406 3.621568 13 C 3.203637 1.874172 3.206719 4.098795 4.295585 14 C 3.740651 2.880336 4.567047 5.308753 5.136934 15 H 4.063388 3.095708 4.873667 5.744120 5.454551 16 H 4.740664 3.847845 5.386909 6.160063 6.110855 17 H 3.364244 3.105237 4.842361 5.280536 4.864936 18 H 4.098126 2.445171 3.408008 4.589969 5.015613 19 H 3.400382 2.443300 3.346850 3.983422 4.358543 20 H 1.091379 2.537355 3.709284 3.464078 2.211792 21 H 1.095926 2.479865 3.386676 2.916296 2.182265 6 7 8 9 10 6 H 0.000000 7 H 1.755534 0.000000 8 H 2.466586 3.056334 0.000000 9 H 2.570806 2.471825 1.754166 0.000000 10 H 3.949748 2.849552 3.059670 2.443866 0.000000 11 H 4.314418 3.877093 2.427198 2.695829 1.756267 12 F 4.656982 3.491300 4.548475 4.658627 2.835124 13 C 5.123261 4.858132 4.067806 5.118586 3.939966 14 C 5.865719 5.647656 5.281733 6.372803 5.219816 15 H 6.261391 5.769232 5.904919 6.766394 5.325268 16 H 6.799860 6.683501 6.009382 7.219707 6.080803 17 H 5.435975 5.441648 5.192374 6.368906 5.562674 18 H 5.925194 5.473185 4.623567 5.505545 3.979092 19 H 5.039545 5.115805 3.662865 4.997083 4.273962 20 H 2.683248 2.443199 3.867359 4.322549 4.128731 21 H 2.453633 3.061054 2.800689 3.917982 4.206267 11 12 13 14 15 11 H 0.000000 12 F 3.594573 0.000000 13 C 3.272758 2.811869 0.000000 14 C 4.778274 3.338443 1.538207 0.000000 15 H 5.192294 2.979855 2.185358 1.091958 0.000000 16 H 5.424796 4.330665 2.187806 1.092860 1.762884 17 H 5.191792 3.706961 2.190230 1.093028 1.761682 18 H 3.234530 3.029283 1.095793 2.171874 2.538451 19 H 3.217417 3.732365 1.096534 2.175853 3.088288 20 H 4.645575 2.984505 3.785926 3.947621 4.057656 21 H 4.043410 3.725591 3.209649 3.628773 4.196486 16 17 18 19 20 16 H 0.000000 17 H 1.761343 0.000000 18 H 2.513995 3.088863 0.000000 19 H 2.521310 2.544963 1.747830 0.000000 20 H 4.988913 3.434548 4.689680 4.157712 0.000000 21 H 4.490860 3.062815 4.226859 3.104662 1.758076 21 21 H 0.000000 Stoichiometry C6H13FSi Framework group C1[X(C6H13FSi)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.659419 1.389136 0.251645 2 14 0 0.260378 -0.255005 0.172414 3 6 0 -1.206133 -1.290692 -0.408687 4 6 0 -2.286348 -0.235597 -0.758994 5 6 0 -2.147751 0.964017 0.200203 6 1 0 -2.799113 1.788341 -0.102634 7 1 0 -2.471120 0.659951 1.201610 8 1 0 -2.133055 0.113422 -1.786398 9 1 0 -3.294253 -0.657322 -0.721190 10 1 0 -1.541602 -1.918784 0.423105 11 1 0 -0.992558 -1.959511 -1.244638 12 9 0 0.702384 -0.717377 1.671734 13 6 0 1.809991 -0.309070 -0.880343 14 6 0 2.941155 0.621874 -0.411415 15 1 0 3.260065 0.376827 0.603780 16 1 0 3.816817 0.543376 -1.060566 17 1 0 2.626687 1.668688 -0.412807 18 1 0 2.165004 -1.345453 -0.905632 19 1 0 1.523212 -0.067721 -1.910826 20 1 0 -0.424608 1.992583 1.130180 21 1 0 -0.411195 1.994063 -0.627844 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7067120 1.1096740 1.0815150 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 318 symmetry adapted cartesian basis functions of A symmetry. There are 302 symmetry adapted basis functions of A symmetry. 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9375308308 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000111 -0.000001 -0.000001 Ang= 0.01 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) = -626.034857440 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0032 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 -0.000004375 0.000001257 0.000001888 2 14 -0.000000498 0.000001062 -0.000001283 3 6 -0.000000760 0.000000200 0.000002709 4 6 -0.000000994 -0.000000006 -0.000002429 5 6 0.000005073 -0.000001500 0.000001596 6 1 -0.000000372 -0.000000356 0.000000446 7 1 0.000000323 -0.000000429 0.000000456 8 1 0.000000314 0.000000739 0.000000060 9 1 -0.000000026 0.000000517 0.000000763 10 1 0.000000139 0.000000339 0.000000635 11 1 -0.000000106 0.000000877 -0.000000770 12 9 0.000000160 0.000000808 -0.000002178 13 6 0.000006889 0.000001479 0.000004766 14 6 -0.000003623 -0.000002352 -0.000002515 15 1 0.000000302 -0.000000107 -0.000000209 16 1 -0.000000432 -0.000000145 -0.000000595 17 1 0.000000169 -0.000000523 -0.000000419 18 1 -0.000001490 0.000000401 -0.000001079 19 1 -0.000003047 0.000000091 -0.000001034 20 1 0.000000871 -0.000001114 0.000000908 21 1 0.000001487 -0.000001237 -0.000001717 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006889 RMS 0.000001801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004955 RMS 0.000000896 Search for a local minimum. Step number 2 out of a maximum of 50 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 DE= 3.63D-09 DEPred=-1.55D-09 R=-2.34D+00 Trust test=-2.34D+00 RLast= 2.48D-04 DXMaxT set to 5.00D-02 ITU= -1 0 Eigenvalues --- 0.00261 0.00463 0.00614 0.01005 0.01929 Eigenvalues --- 0.02254 0.03520 0.03646 0.04337 0.04598 Eigenvalues --- 0.04907 0.04928 0.05213 0.05376 0.05397 Eigenvalues --- 0.05441 0.05844 0.05981 0.06179 0.06951 Eigenvalues --- 0.07141 0.07596 0.07686 0.07987 0.08520 Eigenvalues --- 0.09707 0.10066 0.11535 0.12465 0.13192 Eigenvalues --- 0.15974 0.16000 0.16162 0.19205 0.19447 Eigenvalues --- 0.20322 0.20404 0.20707 0.21055 0.26725 Eigenvalues --- 0.26789 0.27124 0.28629 0.34002 0.34115 Eigenvalues --- 0.34139 0.34168 0.34244 0.34303 0.34426 Eigenvalues --- 0.34458 0.34483 0.34529 0.34608 0.34647 Eigenvalues --- 0.34932 0.45899 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-8.97274085D-10. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61309727D-03 Quartic linear search produced a step of -0.90892. Iteration 1 RMS(Cart)= 0.00016420 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.56328 -0.00000 0.00001 0.00000 0.00001 3.56329 R2 2.92664 0.00000 -0.00002 0.00001 -0.00001 2.92663 R3 2.06241 -0.00000 -0.00000 -0.00000 -0.00000 2.06241 R4 2.07100 -0.00000 0.00000 -0.00000 0.00000 2.07100 R5 3.56602 -0.00000 -0.00000 -0.00000 -0.00000 3.56602 R6 3.08038 -0.00000 0.00001 -0.00001 0.00000 3.08038 R7 3.54167 0.00000 -0.00000 0.00000 -0.00000 3.54167 R8 2.92926 0.00000 -0.00001 -0.00000 -0.00001 2.92925 R9 2.06916 0.00000 -0.00000 0.00000 -0.00000 2.06916 R10 2.06296 -0.00000 0.00000 -0.00000 0.00000 2.06296 R11 2.91431 -0.00000 0.00001 -0.00001 0.00000 2.91431 R12 2.07084 0.00000 0.00000 -0.00000 0.00000 2.07084 R13 2.06591 -0.00000 -0.00000 0.00000 -0.00000 2.06591 R14 2.06620 -0.00000 -0.00000 0.00000 -0.00000 2.06620 R15 2.06995 0.00000 0.00000 -0.00000 0.00000 2.06996 R16 2.90679 0.00000 -0.00002 0.00001 -0.00001 2.90678 R17 2.07075 -0.00000 0.00001 -0.00000 0.00000 2.07075 R18 2.07215 -0.00000 0.00001 -0.00000 0.00000 2.07215 R19 2.06350 -0.00000 -0.00000 0.00000 -0.00000 2.06350 R20 2.06521 0.00000 -0.00000 0.00000 -0.00000 2.06521 R21 2.06552 -0.00000 0.00000 -0.00000 0.00000 2.06553 A1 1.80086 -0.00000 0.00001 0.00001 0.00002 1.80088 A2 1.99434 -0.00000 0.00001 -0.00000 0.00001 1.99434 A3 1.91462 0.00000 -0.00004 -0.00000 -0.00004 1.91458 A4 1.96631 0.00000 0.00000 0.00001 0.00001 1.96631 A5 1.92040 -0.00000 0.00002 -0.00001 0.00002 1.92042 A6 1.86719 0.00000 -0.00001 -0.00001 -0.00002 1.86717 A7 1.68344 -0.00000 -0.00001 -0.00000 -0.00001 1.68343 A8 1.91872 -0.00000 0.00003 0.00000 0.00003 1.91876 A9 2.03989 0.00000 -0.00003 0.00000 -0.00003 2.03987 A10 1.91590 0.00000 -0.00000 0.00000 0.00000 1.91590 A11 2.04177 -0.00000 -0.00000 -0.00001 -0.00001 2.04176 A12 1.85905 -0.00000 0.00001 0.00000 0.00002 1.85907 A13 1.81067 0.00000 -0.00000 -0.00001 -0.00001 1.81066 A14 1.89547 0.00000 0.00000 0.00001 0.00001 1.89548 A15 2.00426 -0.00000 -0.00001 -0.00000 -0.00002 2.00424 A16 1.92689 -0.00000 0.00003 0.00000 0.00003 1.92692 A17 1.96091 0.00000 -0.00001 0.00000 -0.00001 1.96091 A18 1.86525 0.00000 -0.00001 0.00000 -0.00000 1.86525 A19 1.90316 -0.00000 -0.00000 -0.00001 -0.00002 1.90314 A20 1.90835 0.00000 0.00000 0.00001 0.00001 1.90836 A21 1.95206 0.00000 0.00000 -0.00000 -0.00000 1.95205 A22 1.89949 0.00000 0.00001 0.00001 0.00002 1.89951 A23 1.94058 -0.00000 -0.00002 -0.00000 -0.00002 1.94057 A24 1.85902 -0.00000 0.00000 0.00000 0.00001 1.85903 A25 1.89711 0.00000 -0.00001 0.00001 -0.00000 1.89710 A26 1.95493 -0.00000 0.00001 -0.00001 0.00000 1.95493 A27 1.90661 -0.00000 0.00001 0.00000 0.00001 1.90662 A28 1.93975 0.00000 -0.00002 -0.00000 -0.00002 1.93973 A29 1.90303 0.00000 0.00001 0.00000 0.00001 1.90304 A30 1.86150 0.00000 -0.00000 0.00000 0.00000 1.86150 A31 2.00350 -0.00000 0.00004 -0.00001 0.00003 2.00353 A32 1.88401 0.00000 -0.00002 0.00001 -0.00001 1.88400 A33 1.88104 0.00000 -0.00002 0.00001 -0.00001 1.88103 A34 1.91898 0.00000 0.00001 0.00000 0.00001 1.91899 A35 1.92368 0.00000 0.00001 0.00000 0.00001 1.92369 A36 1.84545 -0.00000 -0.00002 -0.00001 -0.00003 1.84541 A37 1.94161 -0.00000 -0.00001 0.00000 -0.00001 1.94161 A38 1.94408 -0.00000 0.00001 -0.00000 0.00001 1.94409 A39 1.94729 -0.00000 0.00000 -0.00000 0.00000 1.94730 A40 1.87770 0.00000 0.00000 0.00000 0.00000 1.87770 A41 1.87563 0.00000 -0.00001 -0.00000 -0.00001 1.87562 A42 1.87398 0.00000 -0.00000 0.00000 0.00000 1.87398 D1 0.26637 -0.00000 -0.00002 -0.00012 -0.00014 0.26623 D2 -1.71941 -0.00000 -0.00002 -0.00013 -0.00015 -1.71956 D3 2.44280 0.00000 -0.00004 -0.00014 -0.00017 2.44263 D4 2.40718 -0.00000 -0.00000 -0.00011 -0.00011 2.40707 D5 0.42140 -0.00000 -0.00000 -0.00011 -0.00012 0.42129 D6 -1.69957 0.00000 -0.00002 -0.00012 -0.00014 -1.69972 D7 -1.77963 0.00000 -0.00003 -0.00012 -0.00015 -1.77979 D8 2.51777 0.00000 -0.00004 -0.00013 -0.00016 2.51761 D9 0.39680 0.00000 -0.00005 -0.00013 -0.00019 0.39661 D10 -0.65100 -0.00000 0.00001 0.00008 0.00009 -0.65092 D11 -2.80111 -0.00000 0.00003 0.00008 0.00011 -2.80099 D12 1.42366 -0.00000 0.00002 0.00008 0.00010 1.42376 D13 -2.81041 0.00000 -0.00001 0.00007 0.00006 -2.81035 D14 1.32267 0.00000 0.00001 0.00008 0.00009 1.32276 D15 -0.73575 0.00000 -0.00000 0.00008 0.00008 -0.73568 D16 1.39092 0.00000 -0.00002 0.00008 0.00006 1.39098 D17 -0.75918 0.00000 0.00000 0.00009 0.00009 -0.75909 D18 -2.81760 0.00000 -0.00001 0.00009 0.00008 -2.81752 D19 0.17397 0.00000 0.00003 0.00013 0.00016 0.17412 D20 -1.87595 0.00000 -0.00000 0.00013 0.00013 -1.87582 D21 2.32068 0.00000 0.00001 0.00013 0.00014 2.32081 D22 2.16206 -0.00000 0.00005 0.00014 0.00019 2.16225 D23 0.11214 -0.00000 0.00003 0.00014 0.00016 0.11230 D24 -1.97442 -0.00000 0.00004 0.00013 0.00017 -1.97425 D25 -2.00109 -0.00000 0.00007 0.00014 0.00020 -2.00088 D26 2.23218 -0.00000 0.00004 0.00014 0.00017 2.23235 D27 0.14562 -0.00000 0.00005 0.00013 0.00018 0.14580 D28 1.09435 -0.00000 -0.00001 -0.00011 -0.00012 1.09423 D29 -3.04206 -0.00000 0.00002 -0.00011 -0.00010 -3.04216 D30 -1.05625 0.00000 -0.00003 -0.00011 -0.00015 -1.05639 D31 3.07611 0.00000 -0.00004 -0.00012 -0.00017 3.07594 D32 -1.06031 -0.00000 -0.00002 -0.00012 -0.00014 -1.06045 D33 0.92550 0.00000 -0.00006 -0.00012 -0.00019 0.92532 D34 -1.05758 0.00000 -0.00004 -0.00012 -0.00016 -1.05774 D35 1.08919 -0.00000 -0.00002 -0.00012 -0.00013 1.08906 D36 3.07500 0.00000 -0.00006 -0.00012 -0.00018 3.07482 D37 -0.58443 -0.00000 -0.00003 -0.00011 -0.00013 -0.58456 D38 1.49053 -0.00000 -0.00001 -0.00010 -0.00011 1.49042 D39 -2.73793 -0.00000 -0.00000 -0.00009 -0.00010 -2.73803 D40 1.44348 -0.00000 -0.00001 -0.00010 -0.00011 1.44336 D41 -2.76475 0.00000 0.00000 -0.00010 -0.00009 -2.76484 D42 -0.71003 -0.00000 0.00001 -0.00009 -0.00008 -0.71010 D43 -2.75941 -0.00000 -0.00001 -0.00010 -0.00010 -2.75951 D44 -0.68445 -0.00000 0.00001 -0.00009 -0.00008 -0.68453 D45 1.37027 -0.00000 0.00001 -0.00008 -0.00007 1.37020 D46 0.84403 0.00000 0.00001 0.00002 0.00003 0.84405 D47 3.00321 0.00000 0.00001 0.00001 0.00002 3.00323 D48 -1.23288 0.00000 0.00000 0.00001 0.00001 -1.23287 D49 -1.23645 0.00000 0.00000 0.00001 0.00001 -1.23644 D50 0.92274 -0.00000 -0.00000 0.00000 -0.00000 0.92274 D51 2.96983 0.00000 -0.00001 0.00000 -0.00001 2.96982 D52 3.00434 -0.00000 0.00000 0.00000 0.00000 3.00434 D53 -1.11965 -0.00000 -0.00000 -0.00001 -0.00001 -1.11966 D54 0.92744 -0.00000 -0.00001 -0.00001 -0.00001 0.92742 D55 1.04287 -0.00000 -0.00002 -0.00025 -0.00027 1.04260 D56 3.13771 -0.00000 -0.00001 -0.00025 -0.00026 3.13745 D57 -1.05151 -0.00000 -0.00001 -0.00025 -0.00025 -1.05177 D58 -1.08502 0.00000 -0.00003 -0.00026 -0.00028 -1.08531 D59 1.00981 0.00000 -0.00002 -0.00026 -0.00028 1.00954 D60 3.10378 0.00000 -0.00002 -0.00025 -0.00027 3.10351 D61 -3.11270 0.00000 -0.00001 -0.00025 -0.00026 -3.11296 D62 -1.01787 -0.00000 -0.00001 -0.00025 -0.00025 -1.01812 D63 1.07610 -0.00000 -0.00000 -0.00024 -0.00024 1.07586 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000759 0.000006 NO RMS Displacement 0.000164 0.000004 NO Predicted change in Energy=-6.072025D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000049 -0.000138 0.000048 2 14 0 -0.000001 -0.000049 1.885659 3 6 0 1.875102 -0.000046 2.097708 4 6 0 2.407670 0.260744 0.665524 5 6 0 1.454710 -0.396882 -0.353172 6 1 0 1.718450 -0.117864 -1.376931 7 1 0 1.557972 -1.485424 -0.287926 8 1 0 2.434356 1.340303 0.479210 9 1 0 3.431403 -0.101681 0.539943 10 1 0 2.187161 -0.989869 2.446684 11 1 0 2.254817 0.724874 2.820241 12 9 0 -0.617816 -1.402332 2.441563 13 6 0 -0.951620 1.374433 2.732853 14 6 0 -2.464161 1.379212 2.453101 15 1 0 -2.929864 0.447000 2.779404 16 1 0 -2.963617 2.198549 2.976144 17 1 0 -2.675304 1.495788 1.387014 18 1 0 -0.771003 1.295455 3.810771 19 1 0 -0.506416 2.328340 2.425858 20 1 0 -0.738461 -0.666998 -0.448452 21 1 0 -0.214126 1.009192 -0.369380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Si 1.885610 0.000000 3 C 2.813603 1.887054 0.000000 4 C 2.511578 2.711756 1.550094 0.000000 5 C 1.548707 2.699263 2.518137 1.542188 0.000000 6 H 2.205259 3.689369 3.480163 2.188605 1.093386 7 H 2.171735 3.059099 2.828103 2.163367 1.095374 8 H 2.820054 3.114600 2.174588 1.095844 2.161105 9 H 3.475149 3.687250 2.204322 1.093230 2.189090 10 H 3.427752 2.465394 1.094950 2.187507 2.954202 11 H 3.682872 2.546205 1.091671 2.209431 3.459632 12 F 2.882495 1.630069 2.880848 3.882487 3.621717 13 C 3.203616 1.874171 3.206705 4.098656 4.295524 14 C 3.740579 2.880354 4.567041 5.308591 5.136850 15 H 4.063073 3.095599 4.873628 5.743905 5.454324 16 H 4.740687 3.847859 5.386898 6.159934 6.110828 17 H 3.364292 3.105386 4.842396 5.280389 4.864922 18 H 4.098114 2.445165 3.408046 4.589898 5.015598 19 H 3.400407 2.443290 3.346743 3.983168 4.358423 20 H 1.091379 2.537365 3.709240 3.464071 2.211796 21 H 1.095926 2.479842 3.386732 2.916336 2.182274 6 7 8 9 10 6 H 0.000000 7 H 1.755535 0.000000 8 H 2.466583 3.056351 0.000000 9 H 2.570774 2.471813 1.754170 0.000000 10 H 3.949698 2.849482 3.059700 2.443906 0.000000 11 H 4.314412 3.877075 2.427224 2.695794 1.756264 12 F 4.657133 3.491571 4.548476 4.658758 2.835146 13 C 5.123138 4.858183 4.067542 5.118462 3.940021 14 C 5.865545 5.647737 5.281404 6.372668 5.219903 15 H 6.261071 5.769181 5.904552 6.766236 5.325339 16 H 6.799764 6.683605 6.009108 7.219586 6.080860 17 H 5.435838 5.441845 5.192004 6.368776 5.562819 18 H 5.925124 5.473274 4.623379 5.505499 3.979218 19 H 5.039359 5.115771 3.662484 4.996808 4.273909 20 H 2.683287 2.443193 3.867374 4.322531 4.128598 21 H 2.453623 3.061058 2.800749 3.918009 4.206262 11 12 13 14 15 11 H 0.000000 12 F 3.594499 0.000000 13 C 3.272736 2.811886 0.000000 14 C 4.778253 3.338580 1.538202 0.000000 15 H 5.192282 2.979888 2.185348 1.091958 0.000000 16 H 5.424765 4.330694 2.187805 1.092860 1.762887 17 H 5.191776 3.707348 2.190227 1.093029 1.761677 18 H 3.234548 3.029233 1.095795 2.171880 2.538557 19 H 3.217304 3.732368 1.096536 2.175857 3.088290 20 H 4.645576 2.984536 3.785971 3.947662 4.057375 21 H 4.043538 3.725562 3.209540 3.628495 4.195966 16 17 18 19 20 16 H 0.000000 17 H 1.761344 0.000000 18 H 2.513909 3.088865 0.000000 19 H 2.521408 2.544880 1.747810 0.000000 20 H 4.989042 3.434813 4.689697 4.157830 0.000000 21 H 4.490747 3.062531 4.226786 3.104664 1.758065 21 21 H 0.000000 Stoichiometry C6H13FSi Framework group C1[X(C6H13FSi)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.659400 1.389010 0.252320 2 14 0 0.260378 -0.255115 0.172391 3 6 0 -1.206158 -1.290522 -0.409137 4 6 0 -2.286256 -0.235236 -0.759209 5 6 0 -2.147741 0.963981 0.200497 6 1 0 -2.799024 1.788447 -0.102121 7 1 0 -2.471279 0.659535 1.201736 8 1 0 -2.132795 0.114175 -1.786455 9 1 0 -3.294190 -0.656917 -0.721706 10 1 0 -1.541727 -1.918866 0.422423 11 1 0 -0.992554 -1.959084 -1.245286 12 9 0 0.702416 -0.718162 1.671495 13 6 0 1.809947 -0.308725 -0.880453 14 6 0 2.941077 0.622145 -0.411313 15 1 0 3.259879 0.376975 0.603886 16 1 0 3.816802 0.543713 -1.060387 17 1 0 2.626624 1.668964 -0.412607 18 1 0 2.165017 -1.345081 -0.906105 19 1 0 1.523085 -0.067092 -1.910848 20 1 0 -0.424662 1.992039 1.131161 21 1 0 -0.411027 1.994340 -0.626850 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7065274 1.1097068 1.0815219 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 318 symmetry adapted cartesian basis functions of A symmetry. There are 302 symmetry adapted basis functions of A symmetry. 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9372102808 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Lowest energy guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000089 0.000000 -0.000000 Ang= -0.01 deg. B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000200 0.000001 0.000001 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) = -626.034857446 A.U. after 4 cycles NFock= 4 Conv=0.89D-08 -V/T= 2.0032 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 -0.000008124 0.000002723 0.000002559 2 14 0.000000311 -0.000003872 -0.000003000 3 6 -0.000001725 0.000006937 0.000006340 4 6 0.000000317 -0.000008156 -0.000001793 5 6 0.000005938 0.000002703 -0.000000092 6 1 -0.000001907 -0.000001398 -0.000000646 7 1 0.000000383 0.000000934 0.000001625 8 1 -0.000000638 0.000000014 0.000000099 9 1 0.000001515 0.000001686 0.000001301 10 1 0.000000639 -0.000000083 -0.000001616 11 1 0.000000655 0.000000910 -0.000000142 12 9 -0.000000800 0.000002644 -0.000002979 13 6 0.000011771 0.000004555 0.000007341 14 6 -0.000004382 -0.000003955 -0.000003666 15 1 -0.000001438 0.000000200 0.000001507 16 1 -0.000000314 -0.000000019 -0.000000973 17 1 0.000001129 -0.000000839 -0.000000011 18 1 -0.000003140 -0.000002112 -0.000001639 19 1 -0.000004472 0.000000411 -0.000002382 20 1 0.000001113 -0.000001951 0.000001291 21 1 0.000003173 -0.000001333 -0.000003125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011771 RMS 0.000003299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005554 RMS 0.000001390 Search for a local minimum. Step number 3 out of a maximum of 50 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= -6.56D-09 DEPred=-6.07D-09 R= 1.08D+00 Trust test= 1.08D+00 RLast= 1.20D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 Eigenvalues --- 0.00158 0.00383 0.00464 0.00967 0.01930 Eigenvalues --- 0.02262 0.03371 0.03600 0.04370 0.04659 Eigenvalues --- 0.04913 0.04969 0.05266 0.05381 0.05410 Eigenvalues --- 0.05452 0.05868 0.05964 0.06266 0.06901 Eigenvalues --- 0.07145 0.07572 0.07683 0.08025 0.08413 Eigenvalues --- 0.09704 0.10164 0.11475 0.12357 0.13019 Eigenvalues --- 0.15968 0.16026 0.16154 0.19252 0.19457 Eigenvalues --- 0.20231 0.20323 0.20698 0.21057 0.26748 Eigenvalues --- 0.26806 0.27141 0.28596 0.34015 0.34112 Eigenvalues --- 0.34139 0.34176 0.34245 0.34300 0.34426 Eigenvalues --- 0.34457 0.34488 0.34536 0.34608 0.34649 Eigenvalues --- 0.34882 0.45787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-2.31604703D-09. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 3 DidBck=T Rises=F RFO-DIIS coefs: -0.66665 1.66665 0.00000 Iteration 1 RMS(Cart)= 0.00030512 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.56329 -0.00000 -0.00002 -0.00001 -0.00003 3.56326 R2 2.92663 0.00000 0.00001 0.00002 0.00003 2.92666 R3 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R4 2.07100 -0.00000 -0.00000 -0.00000 -0.00000 2.07100 R5 3.56602 0.00000 0.00001 -0.00000 0.00000 3.56602 R6 3.08038 -0.00000 -0.00001 -0.00001 -0.00001 3.08037 R7 3.54167 0.00000 0.00000 0.00000 0.00000 3.54168 R8 2.92925 0.00000 0.00002 0.00001 0.00002 2.92928 R9 2.06916 0.00000 0.00000 0.00000 0.00000 2.06916 R10 2.06296 0.00000 -0.00000 -0.00000 -0.00000 2.06296 R11 2.91431 -0.00000 -0.00000 -0.00001 -0.00001 2.91430 R12 2.07084 -0.00000 -0.00000 0.00000 0.00000 2.07085 R13 2.06591 0.00000 0.00000 -0.00000 0.00000 2.06591 R14 2.06620 0.00000 0.00000 -0.00000 -0.00000 2.06620 R15 2.06996 -0.00000 -0.00000 0.00000 -0.00000 2.06996 R16 2.90678 0.00000 0.00002 0.00002 0.00003 2.90681 R17 2.07075 -0.00000 -0.00001 -0.00000 -0.00001 2.07074 R18 2.07215 -0.00000 -0.00000 -0.00001 -0.00001 2.07214 R19 2.06350 0.00000 0.00000 -0.00000 -0.00000 2.06350 R20 2.06521 0.00000 0.00000 0.00000 0.00000 2.06521 R21 2.06553 -0.00000 -0.00000 -0.00000 -0.00000 2.06552 A1 1.80088 -0.00000 -0.00004 -0.00001 -0.00005 1.80083 A2 1.99434 -0.00000 -0.00001 -0.00001 -0.00002 1.99432 A3 1.91458 0.00000 0.00006 0.00004 0.00010 1.91468 A4 1.96631 0.00000 -0.00001 -0.00001 -0.00002 1.96629 A5 1.92042 -0.00000 -0.00003 -0.00001 -0.00003 1.92038 A6 1.86717 0.00000 0.00003 0.00001 0.00004 1.86721 A7 1.68343 0.00000 0.00001 0.00000 0.00002 1.68345 A8 1.91876 -0.00000 -0.00005 -0.00004 -0.00009 1.91866 A9 2.03987 0.00000 0.00004 0.00004 0.00008 2.03995 A10 1.91590 0.00000 -0.00000 -0.00000 -0.00001 1.91589 A11 2.04176 -0.00000 0.00002 0.00002 0.00003 2.04179 A12 1.85907 -0.00000 -0.00003 -0.00001 -0.00004 1.85903 A13 1.81066 0.00000 0.00002 -0.00000 0.00002 1.81068 A14 1.89548 0.00000 -0.00002 -0.00000 -0.00002 1.89546 A15 2.00424 0.00000 0.00003 0.00000 0.00003 2.00427 A16 1.92692 -0.00000 -0.00004 0.00000 -0.00004 1.92688 A17 1.96091 0.00000 0.00001 -0.00000 0.00000 1.96091 A18 1.86525 0.00000 0.00001 0.00000 0.00001 1.86526 A19 1.90314 -0.00000 0.00003 -0.00001 0.00001 1.90316 A20 1.90836 -0.00000 -0.00002 0.00001 -0.00001 1.90835 A21 1.95205 -0.00000 0.00000 -0.00001 -0.00001 1.95205 A22 1.89951 -0.00000 -0.00003 0.00002 -0.00001 1.89950 A23 1.94057 0.00000 0.00003 -0.00001 0.00003 1.94059 A24 1.85903 -0.00000 -0.00001 0.00000 -0.00001 1.85902 A25 1.89710 0.00000 0.00000 -0.00001 -0.00001 1.89710 A26 1.95493 -0.00000 -0.00001 -0.00001 -0.00002 1.95491 A27 1.90662 -0.00000 -0.00002 0.00001 -0.00001 1.90661 A28 1.93973 0.00000 0.00004 -0.00000 0.00004 1.93976 A29 1.90304 -0.00000 -0.00002 0.00002 -0.00000 1.90304 A30 1.86150 0.00000 -0.00000 0.00000 0.00000 1.86150 A31 2.00353 -0.00001 -0.00004 -0.00005 -0.00009 2.00344 A32 1.88400 0.00000 0.00001 0.00002 0.00003 1.88404 A33 1.88103 0.00000 0.00002 0.00003 0.00006 1.88108 A34 1.91899 0.00000 -0.00002 -0.00000 -0.00002 1.91897 A35 1.92369 -0.00000 -0.00002 -0.00001 -0.00003 1.92366 A36 1.84541 0.00000 0.00006 0.00001 0.00007 1.84548 A37 1.94161 0.00000 0.00001 -0.00001 0.00000 1.94161 A38 1.94409 -0.00000 -0.00001 -0.00000 -0.00001 1.94407 A39 1.94730 -0.00000 -0.00000 -0.00000 -0.00000 1.94729 A40 1.87770 -0.00000 -0.00001 0.00000 -0.00000 1.87770 A41 1.87562 0.00000 0.00001 0.00000 0.00002 1.87563 A42 1.87398 0.00000 -0.00000 0.00000 0.00000 1.87398 D1 0.26623 0.00000 0.00023 0.00003 0.00027 0.26650 D2 -1.71956 -0.00000 0.00024 0.00005 0.00029 -1.71926 D3 2.44263 0.00000 0.00029 0.00007 0.00036 2.44298 D4 2.40707 -0.00000 0.00018 0.00000 0.00019 2.40726 D5 0.42129 -0.00000 0.00019 0.00002 0.00021 0.42150 D6 -1.69972 -0.00000 0.00024 0.00004 0.00028 -1.69944 D7 -1.77979 0.00000 0.00026 0.00003 0.00029 -1.77950 D8 2.51761 0.00000 0.00027 0.00005 0.00031 2.51792 D9 0.39661 0.00000 0.00031 0.00007 0.00038 0.39699 D10 -0.65092 -0.00000 -0.00014 -0.00005 -0.00019 -0.65111 D11 -2.80099 -0.00000 -0.00019 -0.00003 -0.00022 -2.80121 D12 1.42376 -0.00000 -0.00017 -0.00003 -0.00020 1.42356 D13 -2.81035 0.00000 -0.00010 -0.00002 -0.00011 -2.81047 D14 1.32276 -0.00000 -0.00014 0.00000 -0.00014 1.32261 D15 -0.73568 0.00000 -0.00013 0.00000 -0.00013 -0.73580 D16 1.39098 0.00000 -0.00011 -0.00001 -0.00012 1.39086 D17 -0.75909 -0.00000 -0.00015 0.00000 -0.00015 -0.75924 D18 -2.81752 0.00000 -0.00013 0.00000 -0.00013 -2.81766 D19 0.17412 -0.00000 -0.00027 -0.00001 -0.00028 0.17385 D20 -1.87582 0.00000 -0.00022 -0.00001 -0.00023 -1.87605 D21 2.32081 0.00000 -0.00023 -0.00002 -0.00024 2.32057 D22 2.16225 -0.00000 -0.00032 -0.00006 -0.00037 2.16187 D23 0.11230 0.00000 -0.00027 -0.00006 -0.00032 0.11197 D24 -1.97425 -0.00000 -0.00028 -0.00006 -0.00034 -1.97459 D25 -2.00088 -0.00000 -0.00034 -0.00006 -0.00040 -2.00128 D26 2.23235 -0.00000 -0.00029 -0.00006 -0.00035 2.23200 D27 0.14580 -0.00000 -0.00030 -0.00007 -0.00037 0.14543 D28 1.09423 -0.00000 0.00021 0.00002 0.00022 1.09445 D29 -3.04216 -0.00000 0.00016 -0.00000 0.00016 -3.04200 D30 -1.05639 0.00000 0.00024 0.00004 0.00028 -1.05612 D31 3.07594 0.00000 0.00028 0.00006 0.00033 3.07628 D32 -1.06045 -0.00000 0.00023 0.00004 0.00027 -1.06018 D33 0.92532 0.00000 0.00031 0.00008 0.00039 0.92571 D34 -1.05774 0.00000 0.00027 0.00006 0.00032 -1.05742 D35 1.08906 -0.00000 0.00022 0.00003 0.00025 1.08931 D36 3.07482 0.00000 0.00030 0.00007 0.00038 3.07520 D37 -0.58456 0.00000 0.00022 -0.00002 0.00020 -0.58435 D38 1.49042 0.00000 0.00019 0.00000 0.00019 1.49061 D39 -2.73803 -0.00000 0.00016 0.00000 0.00016 -2.73786 D40 1.44336 0.00000 0.00019 -0.00002 0.00017 1.44354 D41 -2.76484 -0.00000 0.00015 -0.00000 0.00015 -2.76469 D42 -0.71010 -0.00000 0.00013 0.00000 0.00013 -0.70997 D43 -2.75951 -0.00000 0.00017 -0.00002 0.00016 -2.75936 D44 -0.68453 -0.00000 0.00014 0.00000 0.00014 -0.68439 D45 1.37020 -0.00000 0.00011 0.00001 0.00012 1.37032 D46 0.84405 -0.00000 -0.00005 0.00004 -0.00000 0.84405 D47 3.00323 -0.00000 -0.00003 0.00002 -0.00001 3.00322 D48 -1.23287 0.00000 -0.00002 0.00003 0.00001 -1.23285 D49 -1.23644 0.00000 -0.00002 0.00003 0.00001 -1.23643 D50 0.92274 -0.00000 0.00000 0.00000 0.00001 0.92274 D51 2.96982 0.00000 0.00001 0.00002 0.00003 2.96985 D52 3.00434 -0.00000 -0.00000 0.00002 0.00002 3.00436 D53 -1.11966 -0.00000 0.00001 -0.00000 0.00001 -1.11965 D54 0.92742 0.00000 0.00002 0.00001 0.00003 0.92746 D55 1.04260 0.00000 0.00044 -0.00009 0.00035 1.04295 D56 3.13745 0.00000 0.00043 -0.00009 0.00034 3.13779 D57 -1.05177 -0.00000 0.00042 -0.00009 0.00033 -1.05143 D58 -1.08531 0.00000 0.00047 -0.00008 0.00039 -1.08492 D59 1.00954 0.00000 0.00046 -0.00008 0.00038 1.00992 D60 3.10351 0.00000 0.00045 -0.00008 0.00037 3.10388 D61 -3.11296 0.00000 0.00043 -0.00009 0.00034 -3.11262 D62 -1.01812 0.00000 0.00042 -0.00009 0.00033 -1.01779 D63 1.07586 -0.00000 0.00041 -0.00009 0.00032 1.07618 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.001179 0.000006 NO RMS Displacement 0.000305 0.000004 NO Predicted change in Energy=-5.726183D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000050 0.000214 -0.000072 2 14 0 0.000004 0.000189 1.885525 3 6 0 1.875095 0.000093 2.097698 4 6 0 2.407804 0.260536 0.665491 5 6 0 1.454734 -0.396971 -0.353166 6 1 0 1.718571 -0.118180 -1.376961 7 1 0 1.557690 -1.485531 -0.287755 8 1 0 2.434767 1.340063 0.479029 9 1 0 3.431461 -0.102147 0.540029 10 1 0 2.187041 -0.989702 2.446859 11 1 0 2.254843 0.725106 2.820118 12 9 0 -0.617887 -1.402157 2.441167 13 6 0 -0.951684 1.374523 2.732888 14 6 0 -2.464274 1.378973 2.453296 15 1 0 -2.929799 0.446803 2.779973 16 1 0 -2.963791 2.198412 2.976123 17 1 0 -2.675547 1.495164 1.387195 18 1 0 -0.770962 1.295543 3.810782 19 1 0 -0.506748 2.328527 2.425825 20 1 0 -0.738502 -0.666454 -0.448626 21 1 0 -0.213663 1.009600 -0.369551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Si 1.885597 0.000000 3 C 2.813616 1.887057 0.000000 4 C 2.511578 2.711783 1.550106 0.000000 5 C 1.548721 2.699206 2.518154 1.542180 0.000000 6 H 2.205257 3.689350 3.480193 2.188625 1.093385 7 H 2.171738 3.058905 2.828111 2.163359 1.095373 8 H 2.820032 3.114734 2.174591 1.095844 2.161088 9 H 3.475165 3.687239 2.204328 1.093231 2.189102 10 H 3.427877 2.465383 1.094951 2.187488 2.954276 11 H 3.682803 2.546226 1.091670 2.209443 3.459619 12 F 2.882384 1.630062 2.880840 3.882317 3.621388 13 C 3.203684 1.874174 3.206743 4.098934 4.295668 14 C 3.740706 2.880291 4.567043 5.308888 5.137006 15 H 4.063509 3.095682 4.873608 5.744191 5.454598 16 H 4.740692 3.847813 5.386933 6.160228 6.110936 17 H 3.364254 3.105134 4.842354 5.280684 4.865003 18 H 4.098164 2.445188 3.408000 4.590060 5.015654 19 H 3.400421 2.443334 3.347006 3.983714 4.358732 20 H 1.091378 2.537334 3.709305 3.464074 2.211791 21 H 1.095924 2.479906 3.386641 2.916248 2.182260 6 7 8 9 10 6 H 0.000000 7 H 1.755535 0.000000 8 H 2.466598 3.056339 0.000000 9 H 2.570817 2.471841 1.754164 0.000000 10 H 3.949762 2.849569 3.059662 2.443837 0.000000 11 H 4.314417 3.877088 2.427189 2.695845 1.756270 12 F 4.656795 3.491003 4.548457 4.658495 2.835097 13 C 5.123406 4.858102 4.068061 5.118706 3.939920 14 C 5.865879 5.647561 5.282031 6.372911 5.219712 15 H 6.261522 5.769093 5.905152 6.766411 5.325088 16 H 6.800033 6.683422 6.009714 7.219859 6.080728 17 H 5.436149 5.441535 5.192700 6.369038 5.562572 18 H 5.925290 5.473116 4.623771 5.505608 3.978996 19 H 5.039802 5.115903 3.663276 4.997389 4.274060 20 H 2.683211 2.443208 3.867337 4.322554 4.128817 21 H 2.453629 3.061057 2.800621 3.917940 4.206276 11 12 13 14 15 11 H 0.000000 12 F 3.594640 0.000000 13 C 3.272793 2.811845 0.000000 14 C 4.778302 3.338259 1.538219 0.000000 15 H 5.192261 2.979661 2.185364 1.091957 0.000000 16 H 5.424860 4.330536 2.187814 1.092861 1.762885 17 H 5.191822 3.706655 2.190239 1.093027 1.761685 18 H 3.234550 3.029334 1.095790 2.171874 2.538405 19 H 3.217579 3.732371 1.096531 2.175848 3.088281 20 H 4.645562 2.984411 3.785903 3.947557 4.057705 21 H 4.043322 3.725602 3.209824 3.629070 4.196860 16 17 18 19 20 16 H 0.000000 17 H 1.761344 0.000000 18 H 2.514026 3.088862 0.000000 19 H 2.521272 2.544983 1.747848 0.000000 20 H 4.988814 3.434381 4.689674 4.157654 0.000000 21 H 4.491103 3.063136 4.227000 3.104770 1.758086 21 21 H 0.000000 Stoichiometry C6H13FSi Framework group C1[X(C6H13FSi)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.659441 1.389282 0.250837 2 14 0 0.260382 -0.254876 0.172443 3 6 0 -1.206112 -1.290904 -0.408093 4 6 0 -2.286430 -0.236026 -0.758770 5 6 0 -2.147766 0.964050 0.199828 6 1 0 -2.799209 1.788201 -0.103302 7 1 0 -2.470964 0.660451 1.201434 8 1 0 -2.133290 0.112504 -1.786364 9 1 0 -3.294305 -0.657791 -0.720633 10 1 0 -1.541481 -1.918641 0.424008 11 1 0 -0.992575 -1.960079 -1.243766 12 9 0 0.702355 -0.716390 1.672033 13 6 0 1.810046 -0.309528 -0.880213 14 6 0 2.941216 0.621565 -0.411558 15 1 0 3.260072 0.376864 0.603737 16 1 0 3.816905 0.542814 -1.060643 17 1 0 2.626769 1.668384 -0.413338 18 1 0 2.165016 -1.345934 -0.905012 19 1 0 1.523390 -0.068578 -1.910820 20 1 0 -0.424556 1.993207 1.129022 21 1 0 -0.411392 1.993749 -0.629015 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7069273 1.1096420 1.0815170 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 318 symmetry adapted cartesian basis functions of A symmetry. There are 302 symmetry adapted basis functions of A symmetry. 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9386763078 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000452 -0.000000 -0.000002 Ang= 0.05 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) = -626.034857428 A.U. after 5 cycles NFock= 5 Conv=0.99D-08 -V/T= 2.0032 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 0.000001709 -0.000001184 -0.000000453 2 14 0.000000348 0.000005442 0.000000546 3 6 0.000000381 -0.000002888 -0.000000981 4 6 0.000000045 0.000001772 0.000000281 5 6 -0.000000533 -0.000000566 0.000000476 6 1 0.000000991 -0.000000177 0.000000354 7 1 0.000000629 -0.000000156 0.000000527 8 1 -0.000000093 -0.000000181 0.000000161 9 1 0.000000226 0.000000128 0.000000346 10 1 0.000000124 0.000001326 0.000001686 11 1 -0.000000455 0.000001328 0.000000033 12 9 0.000000097 -0.000002148 0.000000524 13 6 -0.000002350 -0.000001256 -0.000001336 14 6 -0.000000384 -0.000000399 0.000000332 15 1 0.000000240 -0.000000523 -0.000001017 16 1 -0.000000469 -0.000000497 -0.000000872 17 1 -0.000000293 -0.000000437 -0.000000773 18 1 0.000000502 0.000001481 -0.000000049 19 1 -0.000000298 0.000000206 0.000000040 20 1 -0.000000304 -0.000000348 0.000000334 21 1 -0.000000111 -0.000000924 -0.000000159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005442 RMS 0.000001114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002047 RMS 0.000000382 Search for a local minimum. Step number 4 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= 1.83D-08 DEPred=-5.73D-09 R=-3.19D+00 Trust test=-3.19D+00 RLast= 2.05D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 Eigenvalues --- 0.00151 0.00345 0.00467 0.00952 0.01858 Eigenvalues --- 0.02264 0.03424 0.03651 0.04370 0.04638 Eigenvalues --- 0.04914 0.04991 0.05238 0.05382 0.05409 Eigenvalues --- 0.05468 0.05857 0.05965 0.06245 0.06995 Eigenvalues --- 0.07202 0.07615 0.07686 0.08036 0.08469 Eigenvalues --- 0.09686 0.10172 0.11486 0.12372 0.13188 Eigenvalues --- 0.15966 0.16026 0.16163 0.19086 0.19441 Eigenvalues --- 0.20109 0.20336 0.20705 0.21060 0.26771 Eigenvalues --- 0.26881 0.27135 0.28693 0.34034 0.34119 Eigenvalues --- 0.34152 0.34174 0.34249 0.34300 0.34427 Eigenvalues --- 0.34460 0.34491 0.34536 0.34616 0.34649 Eigenvalues --- 0.34881 0.46116 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-1.20322788D-10. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 1.11687 -0.11687 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005776 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.56326 0.00000 -0.00000 0.00000 -0.00000 3.56326 R2 2.92666 -0.00000 0.00000 -0.00000 0.00000 2.92666 R3 2.06241 0.00000 -0.00000 0.00000 0.00000 2.06241 R4 2.07100 -0.00000 -0.00000 -0.00000 -0.00000 2.07099 R5 3.56602 0.00000 0.00000 -0.00000 0.00000 3.56602 R6 3.08037 0.00000 -0.00000 0.00001 0.00000 3.08038 R7 3.54168 -0.00000 0.00000 -0.00000 -0.00000 3.54167 R8 2.92928 0.00000 0.00000 0.00000 0.00000 2.92928 R9 2.06916 -0.00000 0.00000 -0.00000 -0.00000 2.06916 R10 2.06296 0.00000 -0.00000 0.00000 0.00000 2.06296 R11 2.91430 -0.00000 -0.00000 0.00000 -0.00000 2.91430 R12 2.07085 -0.00000 0.00000 -0.00000 -0.00000 2.07084 R13 2.06591 0.00000 0.00000 0.00000 0.00000 2.06591 R14 2.06620 0.00000 -0.00000 0.00000 0.00000 2.06620 R15 2.06996 0.00000 -0.00000 0.00000 -0.00000 2.06996 R16 2.90681 -0.00000 0.00000 -0.00000 0.00000 2.90681 R17 2.07074 0.00000 -0.00000 0.00000 0.00000 2.07074 R18 2.07214 -0.00000 -0.00000 0.00000 -0.00000 2.07214 R19 2.06350 -0.00000 -0.00000 -0.00000 -0.00000 2.06350 R20 2.06521 -0.00000 0.00000 -0.00000 -0.00000 2.06521 R21 2.06552 0.00000 -0.00000 0.00000 0.00000 2.06552 A1 1.80083 0.00000 -0.00001 0.00000 -0.00001 1.80082 A2 1.99432 -0.00000 -0.00000 -0.00000 -0.00001 1.99431 A3 1.91468 -0.00000 0.00001 -0.00000 0.00001 1.91469 A4 1.96629 0.00000 -0.00000 0.00000 0.00000 1.96629 A5 1.92038 0.00000 -0.00000 0.00000 -0.00000 1.92038 A6 1.86721 -0.00000 0.00000 -0.00000 0.00000 1.86721 A7 1.68345 -0.00000 0.00000 -0.00000 0.00000 1.68345 A8 1.91866 -0.00000 -0.00001 -0.00001 -0.00002 1.91864 A9 2.03995 0.00000 0.00001 0.00001 0.00001 2.03996 A10 1.91589 -0.00000 -0.00000 -0.00001 -0.00001 1.91588 A11 2.04179 0.00000 0.00000 0.00001 0.00002 2.04181 A12 1.85903 -0.00000 -0.00000 -0.00000 -0.00001 1.85902 A13 1.81068 0.00000 0.00000 0.00000 0.00000 1.81068 A14 1.89546 0.00000 -0.00000 0.00000 0.00000 1.89546 A15 2.00427 -0.00000 0.00000 -0.00001 -0.00000 2.00427 A16 1.92688 0.00000 -0.00000 0.00001 0.00001 1.92688 A17 1.96091 -0.00000 0.00000 -0.00000 -0.00000 1.96091 A18 1.86526 -0.00000 0.00000 -0.00000 -0.00000 1.86526 A19 1.90316 -0.00000 0.00000 0.00000 0.00000 1.90316 A20 1.90835 0.00000 -0.00000 -0.00000 -0.00000 1.90835 A21 1.95205 0.00000 -0.00000 0.00000 -0.00000 1.95205 A22 1.89950 0.00000 -0.00000 -0.00000 -0.00000 1.89950 A23 1.94059 -0.00000 0.00000 -0.00000 0.00000 1.94059 A24 1.85902 0.00000 -0.00000 0.00000 -0.00000 1.85902 A25 1.89710 0.00000 -0.00000 0.00000 0.00000 1.89710 A26 1.95491 0.00000 -0.00000 0.00000 0.00000 1.95491 A27 1.90661 0.00000 -0.00000 0.00000 -0.00000 1.90661 A28 1.93976 -0.00000 0.00000 -0.00001 -0.00000 1.93976 A29 1.90304 -0.00000 -0.00000 0.00000 0.00000 1.90304 A30 1.86150 0.00000 0.00000 -0.00000 -0.00000 1.86150 A31 2.00344 -0.00000 -0.00001 -0.00000 -0.00001 2.00343 A32 1.88404 0.00000 0.00000 -0.00000 0.00000 1.88404 A33 1.88108 0.00000 0.00001 0.00000 0.00001 1.88109 A34 1.91897 0.00000 -0.00000 0.00000 0.00000 1.91897 A35 1.92366 0.00000 -0.00000 0.00000 0.00000 1.92367 A36 1.84548 -0.00000 0.00001 -0.00001 -0.00000 1.84548 A37 1.94161 -0.00000 0.00000 -0.00000 -0.00000 1.94160 A38 1.94407 0.00000 -0.00000 0.00000 0.00000 1.94408 A39 1.94729 -0.00000 -0.00000 -0.00000 -0.00000 1.94729 A40 1.87770 0.00000 -0.00000 0.00000 0.00000 1.87770 A41 1.87563 -0.00000 0.00000 -0.00000 -0.00000 1.87563 A42 1.87398 -0.00000 0.00000 -0.00000 -0.00000 1.87398 D1 0.26650 -0.00000 0.00003 0.00001 0.00004 0.26654 D2 -1.71926 0.00000 0.00003 0.00002 0.00006 -1.71921 D3 2.44298 0.00000 0.00004 0.00003 0.00007 2.44305 D4 2.40726 -0.00000 0.00002 0.00001 0.00004 2.40729 D5 0.42150 0.00000 0.00002 0.00003 0.00005 0.42155 D6 -1.69944 0.00000 0.00003 0.00003 0.00007 -1.69937 D7 -1.77950 -0.00000 0.00003 0.00001 0.00004 -1.77946 D8 2.51792 0.00000 0.00004 0.00002 0.00006 2.51798 D9 0.39699 0.00000 0.00004 0.00003 0.00007 0.39706 D10 -0.65111 0.00000 -0.00002 -0.00000 -0.00002 -0.65113 D11 -2.80121 0.00000 -0.00003 0.00000 -0.00002 -2.80124 D12 1.42356 0.00000 -0.00002 0.00000 -0.00002 1.42353 D13 -2.81047 0.00000 -0.00001 -0.00000 -0.00001 -2.81048 D14 1.32261 0.00000 -0.00002 0.00000 -0.00001 1.32260 D15 -0.73580 0.00000 -0.00001 0.00000 -0.00001 -0.73582 D16 1.39086 0.00000 -0.00001 -0.00000 -0.00002 1.39085 D17 -0.75924 0.00000 -0.00002 0.00000 -0.00002 -0.75926 D18 -2.81766 0.00000 -0.00002 0.00000 -0.00002 -2.81767 D19 0.17385 0.00000 -0.00003 -0.00001 -0.00005 0.17380 D20 -1.87605 -0.00000 -0.00003 -0.00003 -0.00005 -1.87610 D21 2.32057 0.00000 -0.00003 -0.00002 -0.00005 2.32052 D22 2.16187 -0.00000 -0.00004 -0.00002 -0.00007 2.16180 D23 0.11197 -0.00000 -0.00004 -0.00004 -0.00008 0.11190 D24 -1.97459 -0.00000 -0.00004 -0.00003 -0.00007 -1.97467 D25 -2.00128 0.00000 -0.00005 -0.00003 -0.00007 -2.00136 D26 2.23200 -0.00000 -0.00004 -0.00004 -0.00008 2.23192 D27 0.14543 -0.00000 -0.00004 -0.00004 -0.00008 0.14536 D28 1.09445 -0.00000 0.00003 0.00002 0.00004 1.09450 D29 -3.04200 0.00000 0.00002 0.00002 0.00004 -3.04197 D30 -1.05612 -0.00000 0.00003 0.00001 0.00004 -1.05607 D31 3.07628 0.00000 0.00004 0.00003 0.00007 3.07635 D32 -1.06018 0.00000 0.00003 0.00003 0.00006 -1.06012 D33 0.92571 0.00000 0.00005 0.00002 0.00007 0.92577 D34 -1.05742 0.00000 0.00004 0.00002 0.00006 -1.05735 D35 1.08931 0.00000 0.00003 0.00003 0.00006 1.08937 D36 3.07520 -0.00000 0.00004 0.00002 0.00006 3.07526 D37 -0.58435 -0.00000 0.00002 0.00001 0.00004 -0.58432 D38 1.49061 -0.00000 0.00002 0.00002 0.00004 1.49065 D39 -2.73786 -0.00000 0.00002 0.00002 0.00004 -2.73783 D40 1.44354 -0.00000 0.00002 0.00002 0.00004 1.44358 D41 -2.76469 0.00000 0.00002 0.00003 0.00004 -2.76464 D42 -0.70997 0.00000 0.00002 0.00003 0.00004 -0.70993 D43 -2.75936 0.00000 0.00002 0.00002 0.00004 -2.75931 D44 -0.68439 0.00000 0.00002 0.00003 0.00004 -0.68435 D45 1.37032 0.00000 0.00001 0.00003 0.00004 1.37036 D46 0.84405 0.00000 -0.00000 -0.00001 -0.00001 0.84404 D47 3.00322 0.00000 -0.00000 -0.00001 -0.00001 3.00321 D48 -1.23285 0.00000 0.00000 -0.00001 -0.00001 -1.23286 D49 -1.23643 -0.00000 0.00000 -0.00001 -0.00001 -1.23644 D50 0.92274 0.00000 0.00000 -0.00001 -0.00001 0.92274 D51 2.96985 -0.00000 0.00000 -0.00001 -0.00001 2.96984 D52 3.00436 -0.00000 0.00000 -0.00001 -0.00001 3.00435 D53 -1.11965 0.00000 0.00000 -0.00001 -0.00001 -1.11966 D54 0.92746 -0.00000 0.00000 -0.00001 -0.00001 0.92745 D55 1.04295 -0.00000 0.00004 -0.00008 -0.00004 1.04292 D56 3.13779 -0.00000 0.00004 -0.00007 -0.00003 3.13775 D57 -1.05143 -0.00000 0.00004 -0.00007 -0.00003 -1.05147 D58 -1.08492 -0.00000 0.00005 -0.00008 -0.00003 -1.08495 D59 1.00992 -0.00000 0.00004 -0.00007 -0.00003 1.00989 D60 3.10388 -0.00000 0.00004 -0.00007 -0.00003 3.10386 D61 -3.11262 -0.00000 0.00004 -0.00007 -0.00003 -3.11265 D62 -1.01779 0.00000 0.00004 -0.00007 -0.00003 -1.01781 D63 1.07618 0.00000 0.00004 -0.00007 -0.00003 1.07615 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000200 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-2.548213D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000069 0.000272 -0.000093 2 14 0 0.000007 0.000243 1.885504 3 6 0 1.875096 0.000119 2.097696 4 6 0 2.407832 0.260489 0.665484 5 6 0 1.454737 -0.396992 -0.353167 6 1 0 1.718598 -0.118236 -1.376965 7 1 0 1.557638 -1.485557 -0.287732 8 1 0 2.434855 1.340009 0.478992 9 1 0 3.431471 -0.102253 0.540042 10 1 0 2.187019 -0.989664 2.446911 11 1 0 2.254848 0.725159 2.820086 12 9 0 -0.617891 -1.402118 2.441109 13 6 0 -0.951702 1.374549 2.732887 14 6 0 -2.464299 1.378930 2.453332 15 1 0 -2.929766 0.446727 2.779995 16 1 0 -2.963845 2.198331 2.976189 17 1 0 -2.675603 1.495136 1.387238 18 1 0 -0.770948 1.295581 3.810777 19 1 0 -0.506815 2.328572 2.425811 20 1 0 -0.738515 -0.666359 -0.448649 21 1 0 -0.213584 1.009667 -0.369582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Si 1.885596 0.000000 3 C 2.813617 1.887057 0.000000 4 C 2.511578 2.711788 1.550107 0.000000 5 C 1.548722 2.699200 2.518159 1.542180 0.000000 6 H 2.205259 3.689349 3.480197 2.188624 1.093385 7 H 2.171737 3.058883 2.828122 2.163359 1.095373 8 H 2.820035 3.114760 2.174589 1.095844 2.161086 9 H 3.475165 3.687237 2.204329 1.093231 2.189103 10 H 3.427908 2.465384 1.094951 2.187493 2.954308 11 H 3.682784 2.546224 1.091670 2.209442 3.459615 12 F 2.882367 1.630064 2.880830 3.882280 3.621331 13 C 3.203698 1.874173 3.206760 4.098994 4.295699 14 C 3.740735 2.880280 4.567050 5.308952 5.137039 15 H 4.063513 3.095648 4.873570 5.744196 5.454579 16 H 4.740728 3.847805 5.386951 6.160317 6.110988 17 H 3.364301 3.105135 4.842385 5.280776 4.865066 18 H 4.098172 2.445189 3.407993 4.590090 5.015666 19 H 3.400430 2.443342 3.347067 3.983828 4.358796 20 H 1.091378 2.537329 3.709316 3.464078 2.211793 21 H 1.095923 2.479913 3.386626 2.916239 2.182259 6 7 8 9 10 6 H 0.000000 7 H 1.755535 0.000000 8 H 2.466593 3.056337 0.000000 9 H 2.570818 2.471839 1.754164 0.000000 10 H 3.949790 2.849614 3.059658 2.443831 0.000000 11 H 4.314409 3.877099 2.427172 2.695858 1.756269 12 F 4.656740 3.490911 4.548452 4.658437 2.835078 13 C 5.123455 4.858099 4.068169 5.118761 3.939906 14 C 5.865945 5.647538 5.282162 6.372965 5.219678 15 H 6.261533 5.769008 5.905228 6.766395 5.325003 16 H 6.800126 6.683413 6.009881 7.219942 6.080695 17 H 5.436248 5.441542 5.192856 6.369124 5.562575 18 H 5.925318 5.473099 4.623844 5.505630 3.978950 19 H 5.039886 5.115942 3.663439 4.997512 4.274094 20 H 2.683210 2.443214 3.867338 4.322558 4.128867 21 H 2.453634 3.061057 2.800613 3.917934 4.206288 11 12 13 14 15 11 H 0.000000 12 F 3.594657 0.000000 13 C 3.272808 2.811840 0.000000 14 C 4.778313 3.338203 1.538220 0.000000 15 H 5.192240 2.979570 2.185363 1.091957 0.000000 16 H 5.424883 4.330478 2.187815 1.092861 1.762887 17 H 5.191846 3.706603 2.190239 1.093028 1.761685 18 H 3.234546 3.029355 1.095790 2.171875 2.538416 19 H 3.217634 3.732374 1.096531 2.175850 3.088281 20 H 4.645554 2.984391 3.785885 3.947535 4.057670 21 H 4.043276 3.725607 3.209870 3.629175 4.196948 16 17 18 19 20 16 H 0.000000 17 H 1.761344 0.000000 18 H 2.514019 3.088863 0.000000 19 H 2.521284 2.544974 1.747846 0.000000 20 H 4.988793 3.434364 4.689666 4.157622 0.000000 21 H 4.491218 3.063271 4.227032 3.104789 1.758086 21 21 H 0.000000 Stoichiometry C6H13FSi Framework group C1[X(C6H13FSi)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.659450 1.389329 0.250581 2 14 0 0.260384 -0.254835 0.172444 3 6 0 -1.206107 -1.290969 -0.407912 4 6 0 -2.286465 -0.236163 -0.758687 5 6 0 -2.147772 0.964066 0.199715 6 1 0 -2.799243 1.788159 -0.103513 7 1 0 -2.470913 0.660620 1.201385 8 1 0 -2.133391 0.112210 -1.786343 9 1 0 -3.294331 -0.657942 -0.720428 10 1 0 -1.541428 -1.918616 0.424275 11 1 0 -0.992580 -1.960240 -1.243511 12 9 0 0.702339 -0.716092 1.672120 13 6 0 1.810069 -0.309659 -0.880171 14 6 0 2.941246 0.621463 -0.411588 15 1 0 3.260038 0.376893 0.603758 16 1 0 3.816967 0.542593 -1.060616 17 1 0 2.626834 1.668291 -0.413531 18 1 0 2.165013 -1.346076 -0.904835 19 1 0 1.523454 -0.068826 -1.910817 20 1 0 -0.424531 1.993409 1.128651 21 1 0 -0.411451 1.993647 -0.629387 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7070040 1.1096291 1.0815130 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 318 symmetry adapted cartesian basis functions of A symmetry. There are 302 symmetry adapted basis functions of A symmetry. 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9387481286 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000077 0.000001 0.000000 Ang= 0.01 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) = -626.034857424 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0032 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 0.000002030 -0.000001352 -0.000000462 2 14 0.000000235 0.000003954 0.000000319 3 6 0.000000666 -0.000002350 -0.000001003 4 6 0.000000076 0.000001832 0.000000693 5 6 -0.000000687 -0.000001110 0.000000613 6 1 0.000000833 -0.000000151 0.000000403 7 1 0.000000605 -0.000000165 0.000000457 8 1 -0.000000012 0.000000185 0.000000092 9 1 -0.000000097 0.000000167 0.000000330 10 1 -0.000000051 0.000001318 0.000001441 11 1 -0.000000413 0.000001255 0.000000022 12 9 0.000000250 -0.000001527 0.000000755 13 6 -0.000002427 -0.000001133 -0.000001366 14 6 -0.000000085 -0.000000281 0.000000040 15 1 -0.000000036 -0.000000434 -0.000000762 16 1 -0.000000537 -0.000000423 -0.000000759 17 1 -0.000000201 -0.000000479 -0.000000723 18 1 0.000000334 0.000001186 -0.000000126 19 1 -0.000000163 0.000000235 -0.000000160 20 1 -0.000000015 -0.000000322 0.000000213 21 1 -0.000000303 -0.000000405 -0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003954 RMS 0.000000966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001533 RMS 0.000000287 Search for a local minimum. Step number 5 out of a maximum of 50 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= 3.93D-09 DEPred=-2.55D-10 R=-1.54D+01 Trust test=-1.54D+01 RLast= 3.58D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 Eigenvalues --- 0.00111 0.00229 0.00465 0.00959 0.01864 Eigenvalues --- 0.02267 0.03517 0.03720 0.04424 0.04497 Eigenvalues --- 0.04806 0.04914 0.05158 0.05366 0.05383 Eigenvalues --- 0.05423 0.05833 0.05982 0.06198 0.06888 Eigenvalues --- 0.07098 0.07579 0.07687 0.08008 0.08527 Eigenvalues --- 0.09688 0.10065 0.11501 0.12422 0.13231 Eigenvalues --- 0.15960 0.16024 0.16175 0.19113 0.19419 Eigenvalues --- 0.20161 0.20358 0.20698 0.21054 0.26769 Eigenvalues --- 0.26964 0.27161 0.28665 0.34038 0.34109 Eigenvalues --- 0.34167 0.34197 0.34285 0.34300 0.34424 Eigenvalues --- 0.34466 0.34499 0.34574 0.34606 0.34656 Eigenvalues --- 0.34925 0.45529 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-7.67995399D-11. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.10994984D-03 Quartic linear search produced a step of -0.98019. Iteration 1 RMS(Cart)= 0.00009938 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.56326 0.00000 0.00000 0.00000 0.00001 3.56327 R2 2.92666 -0.00000 -0.00000 0.00000 0.00000 2.92666 R3 2.06241 0.00000 -0.00000 0.00000 0.00000 2.06241 R4 2.07099 0.00000 0.00000 -0.00000 0.00000 2.07100 R5 3.56602 0.00000 -0.00000 -0.00000 -0.00000 3.56602 R6 3.08038 0.00000 -0.00000 0.00000 -0.00000 3.08038 R7 3.54167 -0.00000 0.00000 -0.00000 -0.00000 3.54167 R8 2.92928 -0.00000 -0.00000 -0.00000 -0.00001 2.92927 R9 2.06916 -0.00000 0.00000 -0.00000 -0.00000 2.06916 R10 2.06296 0.00000 -0.00000 0.00000 0.00000 2.06296 R11 2.91430 0.00000 0.00000 -0.00000 0.00000 2.91430 R12 2.07084 -0.00000 0.00000 -0.00000 -0.00000 2.07084 R13 2.06591 -0.00000 -0.00000 0.00000 0.00000 2.06591 R14 2.06620 0.00000 -0.00000 0.00000 0.00000 2.06620 R15 2.06996 -0.00000 0.00000 -0.00000 -0.00000 2.06996 R16 2.90681 -0.00000 -0.00000 -0.00000 -0.00000 2.90681 R17 2.07074 0.00000 -0.00000 0.00000 0.00000 2.07074 R18 2.07214 0.00000 0.00000 -0.00000 0.00000 2.07214 R19 2.06350 -0.00000 0.00000 -0.00000 0.00000 2.06350 R20 2.06521 -0.00000 0.00000 -0.00000 -0.00000 2.06521 R21 2.06552 0.00000 -0.00000 0.00000 -0.00000 2.06552 A1 1.80082 0.00000 0.00001 0.00001 0.00001 1.80084 A2 1.99431 0.00000 0.00001 -0.00001 -0.00000 1.99431 A3 1.91469 -0.00000 -0.00001 -0.00000 -0.00001 1.91468 A4 1.96629 -0.00000 -0.00000 0.00000 0.00000 1.96629 A5 1.92038 0.00000 0.00000 0.00000 0.00000 1.92039 A6 1.86721 -0.00000 -0.00000 -0.00001 -0.00001 1.86720 A7 1.68345 -0.00000 -0.00000 -0.00000 -0.00000 1.68345 A8 1.91864 -0.00000 0.00002 -0.00000 0.00002 1.91866 A9 2.03996 0.00000 -0.00001 0.00000 -0.00001 2.03995 A10 1.91588 -0.00000 0.00001 -0.00001 0.00001 1.91589 A11 2.04181 0.00000 -0.00002 0.00001 -0.00001 2.04180 A12 1.85902 -0.00000 0.00001 -0.00000 0.00001 1.85903 A13 1.81068 0.00000 -0.00000 -0.00001 -0.00001 1.81067 A14 1.89546 -0.00000 -0.00000 0.00000 0.00000 1.89546 A15 2.00427 -0.00000 0.00000 -0.00000 0.00000 2.00427 A16 1.92688 0.00000 -0.00001 0.00001 0.00000 1.92688 A17 1.96091 -0.00000 0.00000 -0.00000 0.00000 1.96091 A18 1.86526 -0.00000 0.00000 -0.00000 0.00000 1.86526 A19 1.90316 -0.00000 -0.00000 -0.00000 -0.00001 1.90315 A20 1.90835 0.00000 0.00000 -0.00000 0.00000 1.90835 A21 1.95205 0.00000 0.00000 0.00000 0.00000 1.95205 A22 1.89950 0.00000 0.00000 0.00000 0.00000 1.89950 A23 1.94059 -0.00000 -0.00000 0.00000 -0.00000 1.94059 A24 1.85902 0.00000 0.00000 0.00000 0.00000 1.85902 A25 1.89710 -0.00000 -0.00000 0.00000 0.00000 1.89710 A26 1.95491 0.00000 -0.00000 0.00000 -0.00000 1.95491 A27 1.90661 0.00000 0.00000 0.00000 0.00000 1.90661 A28 1.93976 -0.00000 0.00000 -0.00000 -0.00000 1.93976 A29 1.90304 0.00000 -0.00000 0.00000 -0.00000 1.90304 A30 1.86150 -0.00000 0.00000 0.00000 0.00000 1.86150 A31 2.00343 -0.00000 0.00001 -0.00000 0.00001 2.00344 A32 1.88404 -0.00000 -0.00000 -0.00000 -0.00000 1.88403 A33 1.88109 0.00000 -0.00001 0.00001 -0.00000 1.88109 A34 1.91897 0.00000 -0.00000 0.00000 0.00000 1.91897 A35 1.92367 0.00000 -0.00000 0.00000 0.00000 1.92367 A36 1.84548 -0.00000 0.00000 -0.00001 -0.00001 1.84547 A37 1.94160 -0.00000 0.00000 -0.00000 0.00000 1.94161 A38 1.94408 0.00000 -0.00000 0.00000 0.00000 1.94408 A39 1.94729 -0.00000 0.00000 -0.00000 -0.00000 1.94729 A40 1.87770 0.00000 -0.00000 0.00000 -0.00000 1.87770 A41 1.87563 -0.00000 0.00000 -0.00000 -0.00000 1.87563 A42 1.87398 0.00000 0.00000 0.00000 0.00000 1.87398 D1 0.26654 -0.00000 -0.00004 -0.00006 -0.00010 0.26644 D2 -1.71921 0.00000 -0.00006 -0.00005 -0.00011 -1.71931 D3 2.44305 0.00000 -0.00007 -0.00005 -0.00012 2.44294 D4 2.40729 -0.00000 -0.00003 -0.00005 -0.00009 2.40721 D5 0.42155 0.00000 -0.00005 -0.00004 -0.00010 0.42146 D6 -1.69937 0.00000 -0.00006 -0.00004 -0.00011 -1.69948 D7 -1.77946 -0.00000 -0.00004 -0.00006 -0.00010 -1.77956 D8 2.51798 0.00000 -0.00006 -0.00006 -0.00011 2.51787 D9 0.39706 0.00000 -0.00007 -0.00005 -0.00012 0.39694 D10 -0.65113 0.00000 0.00002 0.00004 0.00006 -0.65107 D11 -2.80124 0.00000 0.00002 0.00004 0.00007 -2.80117 D12 1.42353 0.00000 0.00002 0.00004 0.00006 1.42360 D13 -2.81048 -0.00000 0.00001 0.00004 0.00005 -2.81043 D14 1.32260 0.00000 0.00001 0.00004 0.00006 1.32265 D15 -0.73582 0.00000 0.00001 0.00004 0.00005 -0.73576 D16 1.39085 -0.00000 0.00002 0.00004 0.00006 1.39091 D17 -0.75926 0.00000 0.00001 0.00005 0.00006 -0.75920 D18 -2.81767 -0.00000 0.00001 0.00004 0.00006 -2.81761 D19 0.17380 0.00000 0.00005 0.00006 0.00011 0.17391 D20 -1.87610 -0.00000 0.00005 0.00005 0.00011 -1.87600 D21 2.32052 0.00000 0.00005 0.00005 0.00010 2.32062 D22 2.16180 0.00000 0.00007 0.00006 0.00012 2.16193 D23 0.11190 -0.00000 0.00008 0.00005 0.00013 0.11202 D24 -1.97467 -0.00000 0.00007 0.00005 0.00012 -1.97454 D25 -2.00136 0.00000 0.00007 0.00006 0.00013 -2.00123 D26 2.23192 -0.00000 0.00008 0.00005 0.00013 2.23205 D27 0.14536 -0.00000 0.00008 0.00005 0.00013 0.14548 D28 1.09450 -0.00000 -0.00004 -0.00004 -0.00009 1.09441 D29 -3.04197 0.00000 -0.00004 -0.00004 -0.00008 -3.04205 D30 -1.05607 -0.00000 -0.00004 -0.00005 -0.00009 -1.05617 D31 3.07635 0.00000 -0.00007 -0.00004 -0.00011 3.07624 D32 -1.06012 0.00000 -0.00006 -0.00004 -0.00010 -1.06022 D33 0.92577 -0.00000 -0.00007 -0.00005 -0.00011 0.92566 D34 -1.05735 -0.00000 -0.00006 -0.00004 -0.00010 -1.05746 D35 1.08937 0.00000 -0.00006 -0.00004 -0.00010 1.08927 D36 3.07526 -0.00000 -0.00006 -0.00005 -0.00011 3.07515 D37 -0.58432 -0.00000 -0.00004 -0.00005 -0.00009 -0.58440 D38 1.49065 -0.00000 -0.00004 -0.00005 -0.00009 1.49056 D39 -2.73783 -0.00000 -0.00003 -0.00005 -0.00008 -2.73791 D40 1.44358 -0.00000 -0.00004 -0.00004 -0.00009 1.44349 D41 -2.76464 0.00000 -0.00004 -0.00005 -0.00009 -2.76473 D42 -0.70993 0.00000 -0.00004 -0.00004 -0.00008 -0.71001 D43 -2.75931 -0.00000 -0.00004 -0.00004 -0.00008 -2.75940 D44 -0.68435 0.00000 -0.00004 -0.00004 -0.00008 -0.68444 D45 1.37036 0.00000 -0.00004 -0.00004 -0.00008 1.37028 D46 0.84404 0.00000 0.00001 0.00001 0.00002 0.84406 D47 3.00321 0.00000 0.00001 0.00001 0.00001 3.00323 D48 -1.23286 0.00000 0.00001 0.00000 0.00001 -1.23285 D49 -1.23644 0.00000 0.00001 0.00001 0.00002 -1.23642 D50 0.92274 0.00000 0.00001 0.00001 0.00001 0.92275 D51 2.96984 -0.00000 0.00001 0.00001 0.00001 2.96986 D52 3.00435 -0.00000 0.00001 0.00001 0.00001 3.00437 D53 -1.11966 0.00000 0.00001 0.00001 0.00001 -1.11965 D54 0.92745 -0.00000 0.00001 0.00000 0.00001 0.92746 D55 1.04292 -0.00000 0.00004 -0.00007 -0.00003 1.04289 D56 3.13775 -0.00000 0.00003 -0.00006 -0.00003 3.13772 D57 -1.05147 -0.00000 0.00003 -0.00006 -0.00003 -1.05150 D58 -1.08495 -0.00000 0.00003 -0.00007 -0.00004 -1.08498 D59 1.00989 -0.00000 0.00003 -0.00006 -0.00003 1.00986 D60 3.10386 -0.00000 0.00003 -0.00006 -0.00003 3.10382 D61 -3.11265 -0.00000 0.00003 -0.00006 -0.00003 -3.11268 D62 -1.01781 0.00000 0.00003 -0.00005 -0.00003 -1.01784 D63 1.07615 0.00000 0.00003 -0.00005 -0.00003 1.07612 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000352 0.000006 NO RMS Displacement 0.000099 0.000004 NO Predicted change in Energy=-5.395556D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000033 0.000163 -0.000055 2 14 0 0.000006 0.000177 1.885545 3 6 0 1.875099 0.000067 2.097698 4 6 0 2.407786 0.260565 0.665494 5 6 0 1.454731 -0.396960 -0.353166 6 1 0 1.718553 -0.118138 -1.376957 7 1 0 1.557730 -1.485517 -0.287777 8 1 0 2.434700 1.340097 0.479056 9 1 0 3.431456 -0.102074 0.540013 10 1 0 2.187048 -0.989739 2.446825 11 1 0 2.254854 0.725056 2.820139 12 9 0 -0.617885 -1.402159 2.441218 13 6 0 -0.951672 1.374526 2.732892 14 6 0 -2.464255 1.379003 2.453265 15 1 0 -2.929791 0.446813 2.779867 16 1 0 -2.963781 2.198410 2.976132 17 1 0 -2.675498 1.495264 1.387166 18 1 0 -0.770971 1.295539 3.810790 19 1 0 -0.506710 2.328526 2.425853 20 1 0 -0.738498 -0.666545 -0.448582 21 1 0 -0.213736 1.009531 -0.369552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Si 1.885600 0.000000 3 C 2.813616 1.887056 0.000000 4 C 2.511580 2.711775 1.550104 0.000000 5 C 1.548722 2.699216 2.518150 1.542180 0.000000 6 H 2.205259 3.689352 3.480188 2.188621 1.093385 7 H 2.171739 3.058941 2.828105 2.163359 1.095373 8 H 2.820030 3.114696 2.174589 1.095843 2.161088 9 H 3.475167 3.687243 2.204329 1.093231 2.189103 10 H 3.427850 2.465385 1.094951 2.187492 2.954255 11 H 3.682822 2.546224 1.091670 2.209442 3.459622 12 F 2.882385 1.630064 2.880835 3.882335 3.621428 13 C 3.203688 1.874173 3.206749 4.098902 4.295660 14 C 3.740681 2.880286 4.567042 5.308842 5.136978 15 H 4.063414 3.095643 4.873592 5.744126 5.454529 16 H 4.740693 3.847810 5.386939 6.160196 6.110926 17 H 3.364250 3.105156 4.842355 5.280631 4.864983 18 H 4.098169 2.445187 3.408023 4.590050 5.015659 19 H 3.400454 2.443338 3.347001 3.983668 4.358723 20 H 1.091378 2.537332 3.709286 3.464073 2.211794 21 H 1.095924 2.479908 3.386675 2.916272 2.182261 6 7 8 9 10 6 H 0.000000 7 H 1.755535 0.000000 8 H 2.466596 3.056339 0.000000 9 H 2.570811 2.471842 1.754165 0.000000 10 H 3.949745 2.849541 3.059670 2.443855 0.000000 11 H 4.314419 3.877082 2.427198 2.695832 1.756270 12 F 4.656835 3.491083 4.548442 4.658536 2.835096 13 C 5.123379 4.858127 4.067982 5.118680 3.939943 14 C 5.865826 5.647579 5.281929 6.372874 5.219731 15 H 6.261426 5.769072 5.905036 6.766364 5.325095 16 H 6.800002 6.683449 6.009633 7.219831 6.080748 17 H 5.436095 5.441573 5.192578 6.368991 5.562596 18 H 5.925279 5.473151 4.623718 5.505606 3.979042 19 H 5.039774 5.115919 3.663182 4.997335 4.274068 20 H 2.683232 2.443203 3.867339 4.322554 4.128759 21 H 2.453618 3.061053 2.800647 3.917958 4.206283 11 12 13 14 15 11 H 0.000000 12 F 3.594615 0.000000 13 C 3.272802 2.811845 0.000000 14 C 4.778308 3.338276 1.538219 0.000000 15 H 5.192262 2.979646 2.185364 1.091957 0.000000 16 H 5.424874 4.330527 2.187814 1.092860 1.762886 17 H 5.191822 3.706732 2.190237 1.093028 1.761684 18 H 3.234573 3.029314 1.095790 2.171877 2.538433 19 H 3.217579 3.732373 1.096531 2.175851 3.088283 20 H 4.645562 2.984395 3.785920 3.947558 4.057611 21 H 4.043388 3.725589 3.209818 3.629000 4.196719 16 17 18 19 20 16 H 0.000000 17 H 1.761344 0.000000 18 H 2.514010 3.088862 0.000000 19 H 2.521297 2.544964 1.747841 0.000000 20 H 4.988839 3.434437 4.689678 4.157710 0.000000 21 H 4.491078 3.063049 4.227005 3.104814 1.758082 21 21 H 0.000000 Stoichiometry C6H13FSi Framework group C1[X(C6H13FSi)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.659436 1.389255 0.250985 2 14 0 0.260384 -0.254901 0.172434 3 6 0 -1.206123 -1.290873 -0.408168 4 6 0 -2.286406 -0.235953 -0.758818 5 6 0 -2.147765 0.964047 0.199880 6 1 0 -2.799184 1.788229 -0.103219 7 1 0 -2.471012 0.660376 1.201447 8 1 0 -2.133211 0.112653 -1.786377 9 1 0 -3.294291 -0.657703 -0.720760 10 1 0 -1.541518 -1.918644 0.423897 11 1 0 -0.992585 -1.960014 -1.243869 12 9 0 0.702368 -0.716548 1.671981 13 6 0 1.810038 -0.309465 -0.880239 14 6 0 2.941190 0.621628 -0.411539 15 1 0 3.260011 0.376921 0.603765 16 1 0 3.816901 0.542887 -1.060595 17 1 0 2.626737 1.668444 -0.413320 18 1 0 2.165027 -1.345863 -0.905098 19 1 0 1.523373 -0.068473 -1.910834 20 1 0 -0.424568 1.993078 1.129246 21 1 0 -0.411350 1.993823 -0.628787 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7068871 1.1096508 1.0815195 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 318 symmetry adapted cartesian basis functions of A symmetry. There are 302 symmetry adapted basis functions of A symmetry. 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9386524875 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Lowest energy guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000413 -0.000000 -0.000002 Ang= 0.05 deg. B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000117 -0.000001 -0.000000 Ang= -0.01 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) = -626.034857430 A.U. after 5 cycles NFock= 5 Conv=0.88D-08 -V/T= 2.0032 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 0.000001302 0.000000001 -0.000000270 2 14 0.000000828 0.000002063 0.000000022 3 6 0.000000172 -0.000000388 -0.000000067 4 6 0.000000131 0.000000201 0.000000717 5 6 -0.000000513 -0.000000446 0.000000273 6 1 0.000000493 -0.000000425 0.000000353 7 1 0.000000656 -0.000000184 0.000000677 8 1 0.000000137 0.000000365 0.000000073 9 1 0.000000016 0.000000280 0.000000375 10 1 0.000000111 0.000001003 0.000001138 11 1 -0.000000229 0.000001247 -0.000000140 12 9 -0.000000176 -0.000001202 0.000000458 13 6 -0.000001485 -0.000000546 -0.000000661 14 6 -0.000000038 -0.000000536 -0.000000157 15 1 -0.000000033 -0.000000348 -0.000000542 16 1 -0.000000567 -0.000000358 -0.000000800 17 1 -0.000000315 -0.000000480 -0.000000683 18 1 0.000000043 0.000000623 -0.000000151 19 1 -0.000000719 0.000000241 -0.000000708 20 1 0.000000120 -0.000000560 0.000000400 21 1 0.000000066 -0.000000553 -0.000000308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002063 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001313 RMS 0.000000218 Search for a local minimum. Step number 6 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -5.99D-09 DEPred=-5.40D-10 R= 1.11D+01 Trust test= 1.11D+01 RLast= 6.50D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 Eigenvalues --- 0.00102 0.00249 0.00465 0.00916 0.01635 Eigenvalues --- 0.02266 0.03319 0.03619 0.04389 0.04399 Eigenvalues --- 0.04711 0.04922 0.05145 0.05351 0.05383 Eigenvalues --- 0.05421 0.05843 0.05965 0.06172 0.06672 Eigenvalues --- 0.07097 0.07571 0.07683 0.08026 0.08446 Eigenvalues --- 0.09646 0.10147 0.11480 0.12376 0.13062 Eigenvalues --- 0.15979 0.16025 0.16184 0.18826 0.19386 Eigenvalues --- 0.20026 0.20354 0.20696 0.21051 0.26760 Eigenvalues --- 0.26865 0.27163 0.28651 0.34017 0.34092 Eigenvalues --- 0.34158 0.34206 0.34271 0.34315 0.34424 Eigenvalues --- 0.34466 0.34499 0.34564 0.34598 0.34653 Eigenvalues --- 0.34928 0.44811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-5.87042245D-11. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 6 DidBck=T Rises=F RFO-DIIS coefs: -0.80776 1.80776 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00018709 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.56327 0.00000 -0.00001 0.00000 -0.00001 3.56326 R2 2.92666 -0.00000 -0.00000 -0.00001 -0.00001 2.92665 R3 2.06241 0.00000 -0.00000 0.00000 0.00000 2.06241 R4 2.07100 0.00000 -0.00000 0.00000 0.00000 2.07100 R5 3.56602 0.00000 0.00000 -0.00000 0.00000 3.56602 R6 3.08038 0.00000 0.00000 0.00001 0.00001 3.08038 R7 3.54167 -0.00000 0.00000 -0.00000 -0.00000 3.54167 R8 2.92927 -0.00000 0.00001 -0.00000 0.00001 2.92928 R9 2.06916 -0.00000 0.00000 -0.00000 -0.00000 2.06916 R10 2.06296 0.00000 -0.00000 0.00000 0.00000 2.06296 R11 2.91430 0.00000 -0.00000 0.00000 0.00000 2.91430 R12 2.07084 0.00000 0.00000 -0.00000 -0.00000 2.07084 R13 2.06591 -0.00000 -0.00000 -0.00000 -0.00000 2.06591 R14 2.06620 -0.00000 -0.00000 0.00000 0.00000 2.06620 R15 2.06996 0.00000 0.00000 -0.00000 0.00000 2.06996 R16 2.90681 -0.00000 0.00000 -0.00000 -0.00000 2.90681 R17 2.07074 0.00000 -0.00000 0.00000 0.00000 2.07074 R18 2.07214 0.00000 -0.00000 0.00000 -0.00000 2.07214 R19 2.06350 -0.00000 -0.00000 -0.00000 -0.00000 2.06350 R20 2.06521 -0.00000 0.00000 -0.00000 -0.00000 2.06521 R21 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 A1 1.80084 0.00000 -0.00002 0.00000 -0.00002 1.80082 A2 1.99431 -0.00000 0.00000 -0.00000 -0.00000 1.99431 A3 1.91468 0.00000 0.00002 -0.00001 0.00001 1.91469 A4 1.96629 -0.00000 -0.00000 0.00001 0.00000 1.96630 A5 1.92039 0.00000 -0.00000 0.00001 0.00000 1.92039 A6 1.86720 -0.00000 0.00001 -0.00001 0.00000 1.86720 A7 1.68345 -0.00000 0.00000 -0.00000 0.00000 1.68345 A8 1.91866 0.00000 -0.00003 -0.00001 -0.00003 1.91862 A9 2.03995 -0.00000 0.00002 0.00001 0.00003 2.03998 A10 1.91589 -0.00000 -0.00001 -0.00002 -0.00003 1.91586 A11 2.04180 0.00000 0.00002 0.00002 0.00004 2.04184 A12 1.85903 -0.00000 -0.00001 -0.00000 -0.00001 1.85902 A13 1.81067 0.00000 0.00002 -0.00000 0.00002 1.81069 A14 1.89546 -0.00000 -0.00000 0.00000 -0.00000 1.89546 A15 2.00427 0.00000 -0.00000 -0.00001 -0.00001 2.00426 A16 1.92688 0.00000 -0.00000 0.00002 0.00002 1.92690 A17 1.96091 -0.00000 -0.00001 -0.00001 -0.00001 1.96090 A18 1.86526 -0.00000 -0.00000 -0.00000 -0.00000 1.86525 A19 1.90315 -0.00000 0.00002 0.00000 0.00002 1.90317 A20 1.90835 0.00000 -0.00000 -0.00000 -0.00000 1.90835 A21 1.95205 0.00000 -0.00000 0.00000 -0.00000 1.95205 A22 1.89950 0.00000 -0.00000 0.00000 -0.00000 1.89950 A23 1.94059 -0.00000 0.00000 -0.00001 -0.00001 1.94059 A24 1.85902 -0.00000 -0.00000 0.00000 -0.00000 1.85902 A25 1.89710 0.00000 -0.00000 -0.00000 -0.00000 1.89710 A26 1.95491 0.00000 0.00000 0.00000 0.00000 1.95492 A27 1.90661 0.00000 -0.00000 0.00000 -0.00000 1.90661 A28 1.93976 -0.00000 0.00001 -0.00001 -0.00000 1.93976 A29 1.90304 -0.00000 0.00000 0.00000 0.00000 1.90305 A30 1.86150 0.00000 -0.00000 0.00000 -0.00000 1.86150 A31 2.00344 -0.00000 -0.00001 0.00000 -0.00001 2.00342 A32 1.88403 -0.00000 0.00000 -0.00001 -0.00000 1.88403 A33 1.88109 0.00000 0.00001 0.00000 0.00001 1.88110 A34 1.91897 0.00000 -0.00001 0.00001 0.00000 1.91897 A35 1.92367 0.00000 -0.00001 0.00001 0.00000 1.92367 A36 1.84547 -0.00000 0.00002 -0.00002 -0.00000 1.84547 A37 1.94161 -0.00000 -0.00000 0.00000 -0.00000 1.94160 A38 1.94408 0.00000 -0.00000 0.00000 0.00000 1.94408 A39 1.94729 0.00000 0.00000 -0.00000 -0.00000 1.94729 A40 1.87770 0.00000 0.00000 0.00000 0.00000 1.87771 A41 1.87563 -0.00000 0.00000 -0.00000 -0.00000 1.87563 A42 1.87398 -0.00000 -0.00000 0.00000 -0.00000 1.87398 D1 0.26644 0.00000 0.00018 -0.00001 0.00017 0.26660 D2 -1.71931 0.00000 0.00019 0.00001 0.00021 -1.71911 D3 2.44294 0.00000 0.00021 0.00002 0.00023 2.44317 D4 2.40721 -0.00000 0.00015 -0.00000 0.00015 2.40736 D5 0.42146 0.00000 0.00017 0.00002 0.00019 0.42165 D6 -1.69948 0.00000 0.00019 0.00003 0.00022 -1.69926 D7 -1.77956 -0.00000 0.00018 -0.00002 0.00017 -1.77940 D8 2.51787 0.00000 0.00020 0.00000 0.00021 2.51808 D9 0.39694 0.00000 0.00022 0.00001 0.00023 0.39717 D10 -0.65107 -0.00000 -0.00011 0.00001 -0.00010 -0.65117 D11 -2.80117 -0.00000 -0.00012 0.00002 -0.00010 -2.80127 D12 1.42360 -0.00000 -0.00012 0.00002 -0.00010 1.42350 D13 -2.81043 0.00000 -0.00009 0.00001 -0.00009 -2.81052 D14 1.32265 0.00000 -0.00010 0.00002 -0.00008 1.32257 D15 -0.73576 0.00000 -0.00010 0.00001 -0.00008 -0.73585 D16 1.39091 0.00000 -0.00010 0.00001 -0.00010 1.39081 D17 -0.75920 0.00000 -0.00011 0.00002 -0.00009 -0.75929 D18 -2.81761 0.00000 -0.00011 0.00001 -0.00009 -2.81771 D19 0.17391 -0.00000 -0.00019 0.00001 -0.00018 0.17373 D20 -1.87600 -0.00000 -0.00019 -0.00001 -0.00021 -1.87621 D21 2.32062 -0.00000 -0.00019 -0.00001 -0.00019 2.32043 D22 2.16193 -0.00000 -0.00022 -0.00000 -0.00023 2.16170 D23 0.11202 -0.00000 -0.00023 -0.00003 -0.00025 0.11177 D24 -1.97454 -0.00000 -0.00022 -0.00002 -0.00024 -1.97478 D25 -2.00123 -0.00000 -0.00023 -0.00001 -0.00024 -2.00147 D26 2.23205 -0.00000 -0.00023 -0.00003 -0.00027 2.23178 D27 0.14548 -0.00000 -0.00023 -0.00002 -0.00025 0.14523 D28 1.09441 0.00000 0.00016 -0.00000 0.00016 1.09457 D29 -3.04205 0.00000 0.00014 0.00001 0.00015 -3.04190 D30 -1.05617 0.00000 0.00017 -0.00001 0.00015 -1.05601 D31 3.07624 0.00000 0.00020 0.00002 0.00021 3.07645 D32 -1.06022 0.00000 0.00018 0.00003 0.00021 -1.06001 D33 0.92566 0.00000 0.00021 0.00000 0.00021 0.92587 D34 -1.05746 0.00000 0.00019 0.00001 0.00019 -1.05726 D35 1.08927 0.00000 0.00017 0.00001 0.00018 1.08946 D36 3.07515 0.00000 0.00020 -0.00001 0.00019 3.07534 D37 -0.58440 0.00000 0.00015 -0.00001 0.00015 -0.58425 D38 1.49056 0.00000 0.00016 -0.00000 0.00015 1.49071 D39 -2.73791 0.00000 0.00015 -0.00000 0.00015 -2.73776 D40 1.44349 0.00000 0.00016 0.00001 0.00016 1.44366 D41 -2.76473 0.00000 0.00016 0.00001 0.00017 -2.76457 D42 -0.71001 0.00000 0.00015 0.00001 0.00016 -0.70985 D43 -2.75940 0.00000 0.00015 0.00001 0.00016 -2.75924 D44 -0.68444 0.00000 0.00015 0.00001 0.00016 -0.68427 D45 1.37028 0.00000 0.00014 0.00002 0.00016 1.37044 D46 0.84406 0.00000 -0.00003 -0.00000 -0.00003 0.84403 D47 3.00323 0.00000 -0.00002 -0.00000 -0.00003 3.00320 D48 -1.23285 0.00000 -0.00002 -0.00001 -0.00003 -1.23288 D49 -1.23642 -0.00000 -0.00003 -0.00000 -0.00003 -1.23645 D50 0.92275 0.00000 -0.00003 -0.00001 -0.00003 0.92272 D51 2.96986 -0.00000 -0.00002 -0.00001 -0.00003 2.96983 D52 3.00437 -0.00000 -0.00002 -0.00000 -0.00003 3.00434 D53 -1.11965 0.00000 -0.00002 -0.00001 -0.00003 -1.11967 D54 0.92746 -0.00000 -0.00002 -0.00001 -0.00003 0.92743 D55 1.04289 -0.00000 0.00005 -0.00010 -0.00004 1.04285 D56 3.13772 -0.00000 0.00005 -0.00009 -0.00004 3.13769 D57 -1.05150 -0.00000 0.00005 -0.00009 -0.00004 -1.05153 D58 -1.08498 -0.00000 0.00006 -0.00010 -0.00003 -1.08501 D59 1.00986 -0.00000 0.00006 -0.00009 -0.00003 1.00983 D60 3.10382 0.00000 0.00006 -0.00009 -0.00003 3.10379 D61 -3.11268 -0.00000 0.00005 -0.00008 -0.00003 -3.11271 D62 -1.01784 -0.00000 0.00005 -0.00008 -0.00003 -1.01787 D63 1.07612 -0.00000 0.00005 -0.00008 -0.00003 1.07609 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000657 0.000006 NO RMS Displacement 0.000187 0.000004 NO Predicted change in Energy=-8.004990D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000103 0.000360 -0.000124 2 14 0 0.000013 0.000319 1.885471 3 6 0 1.875099 0.000158 2.097692 4 6 0 2.407874 0.260416 0.665473 5 6 0 1.454741 -0.397028 -0.353168 6 1 0 1.718642 -0.118322 -1.376970 7 1 0 1.557557 -1.485599 -0.287701 8 1 0 2.434993 1.339925 0.478934 9 1 0 3.431482 -0.102422 0.540060 10 1 0 2.186989 -0.989600 2.447004 11 1 0 2.254850 0.725252 2.820030 12 9 0 -0.617883 -1.402067 2.441032 13 6 0 -0.951734 1.374583 2.732877 14 6 0 -2.464342 1.378866 2.453387 15 1 0 -2.929726 0.446612 2.780020 16 1 0 -2.963926 2.198204 2.976306 17 1 0 -2.675697 1.495111 1.387307 18 1 0 -0.770923 1.295638 3.810760 19 1 0 -0.506915 2.328630 2.425779 20 1 0 -0.738533 -0.666206 -0.448692 21 1 0 -0.213461 1.009774 -0.369613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Si 1.885596 0.000000 3 C 2.813617 1.887057 0.000000 4 C 2.511575 2.711796 1.550108 0.000000 5 C 1.548718 2.699189 2.518168 1.542182 0.000000 6 H 2.205259 3.689347 3.480200 2.188620 1.093386 7 H 2.171736 3.058851 2.828145 2.163364 1.095373 8 H 2.820039 3.114806 2.174588 1.095843 2.161086 9 H 3.475158 3.687230 2.204329 1.093230 2.189099 10 H 3.427962 2.465384 1.094950 2.187506 2.954368 11 H 3.682747 2.546216 1.091670 2.209436 3.459606 12 F 2.882351 1.630069 2.880811 3.882223 3.621246 13 C 3.203713 1.874172 3.206788 4.099084 4.295742 14 C 3.740787 2.880272 4.567067 5.309054 5.137097 15 H 4.063525 3.095604 4.873524 5.744210 5.454552 16 H 4.740794 3.847799 5.386979 6.160456 6.111076 17 H 3.364395 3.105156 4.842445 5.280929 4.865179 18 H 4.098179 2.445186 3.407977 4.590127 5.015675 19 H 3.400429 2.443347 3.347150 3.983991 4.358883 20 H 1.091378 2.537326 3.709337 3.464083 2.211794 21 H 1.095924 2.479914 3.386591 2.916220 2.182261 6 7 8 9 10 6 H 0.000000 7 H 1.755535 0.000000 8 H 2.466581 3.056339 0.000000 9 H 2.570813 2.471833 1.754164 0.000000 10 H 3.949842 2.849703 3.059655 2.443825 0.000000 11 H 4.314388 3.877121 2.427140 2.695880 1.756266 12 F 4.656660 3.490773 4.548449 4.658339 2.835043 13 C 5.123526 4.858093 4.068339 5.118845 3.939881 14 C 5.866052 5.647512 5.282373 6.373051 5.219631 15 H 6.261552 5.768886 5.905354 6.766374 5.324882 16 H 6.800276 6.683409 6.010145 7.220071 6.080640 17 H 5.436415 5.441574 5.193109 6.369268 5.562594 18 H 5.925349 5.473069 4.623952 5.505657 3.978867 19 H 5.039998 5.115991 3.663683 4.997692 4.274134 20 H 2.683205 2.443226 3.867341 4.322558 4.128960 21 H 2.453649 3.061062 2.800596 3.917920 4.206303 11 12 13 14 15 11 H 0.000000 12 F 3.594678 0.000000 13 C 3.272828 2.811834 0.000000 14 C 4.778327 3.338136 1.538218 0.000000 15 H 5.192212 2.979453 2.185361 1.091957 0.000000 16 H 5.424909 4.330403 2.187814 1.092860 1.762888 17 H 5.191885 3.706558 2.190236 1.093028 1.761684 18 H 3.234531 3.029387 1.095791 2.171878 2.538444 19 H 3.217701 3.732378 1.096531 2.175852 3.088283 20 H 4.645540 2.984384 3.785849 3.947506 4.057618 21 H 4.043183 3.725621 3.209918 3.629328 4.197074 16 17 18 19 20 16 H 0.000000 17 H 1.761344 0.000000 18 H 2.514002 3.088864 0.000000 19 H 2.521308 2.544954 1.747841 0.000000 20 H 4.988771 3.434354 4.689650 4.157557 0.000000 21 H 4.491391 3.063482 4.227056 3.104789 1.758086 21 21 H 0.000000 Stoichiometry C6H13FSi Framework group C1[X(C6H13FSi)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.659465 1.389391 0.250240 2 14 0 0.260386 -0.254778 0.172438 3 6 0 -1.206099 -1.291050 -0.407689 4 6 0 -2.286518 -0.236342 -0.758570 5 6 0 -2.147778 0.964086 0.199578 6 1 0 -2.799295 1.788098 -0.103774 7 1 0 -2.470837 0.660841 1.201336 8 1 0 -2.133548 0.111830 -1.786310 9 1 0 -3.294368 -0.658140 -0.720133 10 1 0 -1.541342 -1.918602 0.424601 11 1 0 -0.992583 -1.960425 -1.243207 12 9 0 0.702307 -0.715716 1.672227 13 6 0 1.810105 -0.309817 -0.880113 14 6 0 2.941300 0.621323 -0.411613 15 1 0 3.259992 0.376926 0.603806 16 1 0 3.817068 0.542280 -1.060556 17 1 0 2.626949 1.668170 -0.413777 18 1 0 2.165002 -1.346255 -0.904618 19 1 0 1.523544 -0.069125 -1.910807 20 1 0 -0.424492 1.993684 1.128149 21 1 0 -0.411534 1.993504 -0.629889 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7071148 1.1096096 1.0815042 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 318 symmetry adapted cartesian basis functions of A symmetry. There are 302 symmetry adapted basis functions of A symmetry. 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9387120631 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000215 0.000002 0.000001 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) = -626.034857419 A.U. after 5 cycles NFock= 5 Conv=0.62D-08 -V/T= 2.0032 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 0.000000243 -0.000001121 0.000000158 2 14 -0.000000557 0.000000393 -0.000000075 3 6 0.000000175 0.000000429 0.000000201 4 6 0.000000090 0.000000520 0.000000280 5 6 0.000000365 -0.000000135 0.000000142 6 1 0.000000409 -0.000000395 0.000000375 7 1 0.000000639 -0.000000200 0.000000673 8 1 -0.000000129 0.000000165 -0.000000016 9 1 0.000000367 0.000000379 0.000000462 10 1 0.000000168 0.000000594 0.000000719 11 1 -0.000000266 0.000000960 0.000000202 12 9 0.000000540 0.000000169 0.000000464 13 6 -0.000000326 0.000000007 -0.000000035 14 6 -0.000000295 -0.000000226 -0.000000936 15 1 -0.000000253 -0.000000313 -0.000000336 16 1 -0.000000597 -0.000000305 -0.000000697 17 1 -0.000000107 -0.000000597 -0.000000461 18 1 -0.000000483 0.000000508 -0.000000546 19 1 -0.000000596 0.000000058 -0.000000588 20 1 0.000000424 -0.000000475 0.000000092 21 1 0.000000188 -0.000000417 -0.000000078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001121 RMS 0.000000436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000202 RMS 0.000000072 Search for a local minimum. Step number 7 out of a maximum of 50 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= 1.13D-08 DEPred=-8.00D-10 R=-1.41D+01 Trust test=-1.41D+01 RLast= 1.21D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00098 0.00230 0.00466 0.00931 0.01603 Eigenvalues --- 0.02272 0.03265 0.03610 0.04312 0.04401 Eigenvalues --- 0.04739 0.04919 0.05144 0.05357 0.05383 Eigenvalues --- 0.05422 0.05841 0.05968 0.06166 0.06758 Eigenvalues --- 0.07087 0.07582 0.07683 0.08018 0.08471 Eigenvalues --- 0.09650 0.10079 0.11475 0.12371 0.13218 Eigenvalues --- 0.15978 0.16023 0.16217 0.18814 0.19391 Eigenvalues --- 0.20036 0.20388 0.20704 0.21054 0.26776 Eigenvalues --- 0.26929 0.27175 0.28711 0.34029 0.34102 Eigenvalues --- 0.34175 0.34207 0.34273 0.34322 0.34431 Eigenvalues --- 0.34470 0.34503 0.34565 0.34602 0.34659 Eigenvalues --- 0.34945 0.45112 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-4.33736247D-12. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.04723 -0.04723 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000859 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.56326 0.00000 -0.00000 0.00000 -0.00000 3.56326 R2 2.92665 0.00000 -0.00000 -0.00000 -0.00000 2.92665 R3 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R4 2.07100 0.00000 0.00000 0.00000 0.00000 2.07100 R5 3.56602 0.00000 0.00000 0.00000 0.00000 3.56602 R6 3.08038 -0.00000 0.00000 -0.00000 0.00000 3.08039 R7 3.54167 0.00000 -0.00000 0.00000 -0.00000 3.54167 R8 2.92928 0.00000 0.00000 0.00000 0.00000 2.92928 R9 2.06916 0.00000 -0.00000 0.00000 0.00000 2.06916 R10 2.06296 0.00000 0.00000 0.00000 0.00000 2.06296 R11 2.91430 0.00000 0.00000 0.00000 0.00000 2.91430 R12 2.07084 -0.00000 -0.00000 -0.00000 -0.00000 2.07084 R13 2.06591 0.00000 -0.00000 0.00000 0.00000 2.06591 R14 2.06620 -0.00000 0.00000 -0.00000 -0.00000 2.06620 R15 2.06996 0.00000 0.00000 0.00000 0.00000 2.06996 R16 2.90681 -0.00000 -0.00000 -0.00000 -0.00000 2.90681 R17 2.07074 -0.00000 0.00000 -0.00000 -0.00000 2.07074 R18 2.07214 -0.00000 -0.00000 -0.00000 -0.00000 2.07214 R19 2.06350 0.00000 -0.00000 0.00000 0.00000 2.06350 R20 2.06521 0.00000 -0.00000 0.00000 0.00000 2.06521 R21 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 A1 1.80082 0.00000 -0.00000 0.00000 0.00000 1.80082 A2 1.99431 0.00000 -0.00000 0.00000 0.00000 1.99431 A3 1.91469 -0.00000 0.00000 -0.00000 -0.00000 1.91469 A4 1.96630 -0.00000 0.00000 0.00000 0.00000 1.96630 A5 1.92039 -0.00000 0.00000 -0.00000 -0.00000 1.92039 A6 1.86720 0.00000 0.00000 -0.00000 -0.00000 1.86720 A7 1.68345 -0.00000 0.00000 -0.00000 -0.00000 1.68345 A8 1.91862 0.00000 -0.00000 0.00000 0.00000 1.91863 A9 2.03998 0.00000 0.00000 0.00000 0.00000 2.03998 A10 1.91586 -0.00000 -0.00000 -0.00000 -0.00000 1.91585 A11 2.04184 0.00000 0.00000 -0.00000 0.00000 2.04184 A12 1.85902 -0.00000 -0.00000 0.00000 -0.00000 1.85902 A13 1.81069 0.00000 0.00000 0.00000 0.00000 1.81069 A14 1.89546 -0.00000 -0.00000 -0.00000 -0.00000 1.89546 A15 2.00426 -0.00000 -0.00000 -0.00000 -0.00000 2.00425 A16 1.92690 0.00000 0.00000 0.00000 0.00000 1.92690 A17 1.96090 -0.00000 -0.00000 -0.00000 -0.00000 1.96090 A18 1.86525 0.00000 -0.00000 0.00000 -0.00000 1.86525 A19 1.90317 -0.00000 0.00000 0.00000 0.00000 1.90317 A20 1.90835 -0.00000 -0.00000 0.00000 -0.00000 1.90835 A21 1.95205 0.00000 -0.00000 0.00000 0.00000 1.95205 A22 1.89950 -0.00000 -0.00000 -0.00000 -0.00000 1.89950 A23 1.94059 -0.00000 -0.00000 -0.00000 -0.00000 1.94059 A24 1.85902 0.00000 -0.00000 0.00000 0.00000 1.85902 A25 1.89710 -0.00000 -0.00000 -0.00000 -0.00000 1.89709 A26 1.95492 0.00000 0.00000 0.00000 0.00000 1.95492 A27 1.90661 -0.00000 -0.00000 0.00000 0.00000 1.90661 A28 1.93976 -0.00000 -0.00000 -0.00000 -0.00000 1.93976 A29 1.90305 0.00000 0.00000 0.00000 0.00000 1.90305 A30 1.86150 0.00000 -0.00000 0.00000 0.00000 1.86150 A31 2.00342 0.00000 -0.00000 0.00000 0.00000 2.00342 A32 1.88403 -0.00000 -0.00000 -0.00000 -0.00000 1.88403 A33 1.88110 0.00000 0.00000 -0.00000 -0.00000 1.88110 A34 1.91897 0.00000 0.00000 0.00000 0.00000 1.91898 A35 1.92367 -0.00000 0.00000 -0.00000 -0.00000 1.92367 A36 1.84547 -0.00000 -0.00000 -0.00000 -0.00000 1.84547 A37 1.94160 0.00000 -0.00000 0.00000 0.00000 1.94161 A38 1.94408 -0.00000 0.00000 -0.00000 -0.00000 1.94408 A39 1.94729 -0.00000 -0.00000 -0.00000 -0.00000 1.94729 A40 1.87771 -0.00000 0.00000 -0.00000 -0.00000 1.87771 A41 1.87563 0.00000 -0.00000 0.00000 0.00000 1.87563 A42 1.87398 0.00000 -0.00000 0.00000 0.00000 1.87398 D1 0.26660 -0.00000 0.00001 -0.00000 0.00001 0.26661 D2 -1.71911 0.00000 0.00001 0.00000 0.00001 -1.71910 D3 2.44317 -0.00000 0.00001 -0.00000 0.00001 2.44318 D4 2.40736 0.00000 0.00001 0.00000 0.00001 2.40737 D5 0.42165 0.00000 0.00001 0.00000 0.00001 0.42166 D6 -1.69926 0.00000 0.00001 0.00000 0.00001 -1.69925 D7 -1.77940 -0.00000 0.00001 0.00000 0.00001 -1.77939 D8 2.51808 0.00000 0.00001 0.00000 0.00001 2.51809 D9 0.39717 0.00000 0.00001 0.00000 0.00001 0.39718 D10 -0.65117 0.00000 -0.00000 0.00000 -0.00000 -0.65118 D11 -2.80127 0.00000 -0.00000 0.00000 -0.00000 -2.80127 D12 1.42350 0.00000 -0.00000 0.00000 -0.00000 1.42350 D13 -2.81052 -0.00000 -0.00000 -0.00000 -0.00001 -2.81052 D14 1.32257 -0.00000 -0.00000 -0.00000 -0.00001 1.32257 D15 -0.73585 -0.00000 -0.00000 -0.00000 -0.00001 -0.73585 D16 1.39081 -0.00000 -0.00000 -0.00000 -0.00001 1.39080 D17 -0.75929 -0.00000 -0.00000 -0.00000 -0.00001 -0.75930 D18 -2.81771 -0.00000 -0.00000 -0.00000 -0.00001 -2.81771 D19 0.17373 0.00000 -0.00001 0.00000 -0.00001 0.17372 D20 -1.87621 -0.00000 -0.00001 -0.00000 -0.00001 -1.87622 D21 2.32043 0.00000 -0.00001 -0.00000 -0.00001 2.32042 D22 2.16170 0.00000 -0.00001 0.00000 -0.00001 2.16169 D23 0.11177 -0.00000 -0.00001 0.00000 -0.00001 0.11176 D24 -1.97478 0.00000 -0.00001 0.00000 -0.00001 -1.97479 D25 -2.00147 -0.00000 -0.00001 0.00000 -0.00001 -2.00148 D26 2.23178 -0.00000 -0.00001 -0.00000 -0.00001 2.23177 D27 0.14523 -0.00000 -0.00001 -0.00000 -0.00001 0.14522 D28 1.09457 -0.00000 0.00001 -0.00001 0.00000 1.09457 D29 -3.04190 0.00000 0.00001 -0.00000 0.00000 -3.04189 D30 -1.05601 0.00000 0.00001 -0.00000 0.00000 -1.05601 D31 3.07645 -0.00000 0.00001 -0.00001 0.00000 3.07646 D32 -1.06001 0.00000 0.00001 -0.00000 0.00001 -1.06001 D33 0.92587 0.00000 0.00001 -0.00001 0.00000 0.92588 D34 -1.05726 -0.00000 0.00001 -0.00001 0.00000 -1.05726 D35 1.08946 -0.00000 0.00001 -0.00001 0.00000 1.08946 D36 3.07534 -0.00000 0.00001 -0.00001 0.00000 3.07534 D37 -0.58425 -0.00000 0.00001 0.00000 0.00001 -0.58425 D38 1.49071 -0.00000 0.00001 0.00000 0.00001 1.49072 D39 -2.73776 -0.00000 0.00001 0.00000 0.00001 -2.73776 D40 1.44366 -0.00000 0.00001 0.00000 0.00001 1.44366 D41 -2.76457 -0.00000 0.00001 0.00000 0.00001 -2.76456 D42 -0.70985 -0.00000 0.00001 0.00000 0.00001 -0.70985 D43 -2.75924 0.00000 0.00001 0.00000 0.00001 -2.75923 D44 -0.68427 0.00000 0.00001 0.00000 0.00001 -0.68426 D45 1.37044 0.00000 0.00001 0.00000 0.00001 1.37045 D46 0.84403 -0.00000 -0.00000 -0.00000 -0.00000 0.84402 D47 3.00320 -0.00000 -0.00000 -0.00000 -0.00000 3.00320 D48 -1.23288 -0.00000 -0.00000 -0.00000 -0.00000 -1.23288 D49 -1.23645 -0.00000 -0.00000 -0.00000 -0.00000 -1.23646 D50 0.92272 -0.00000 -0.00000 -0.00000 -0.00000 0.92272 D51 2.96983 -0.00000 -0.00000 -0.00000 -0.00000 2.96982 D52 3.00434 -0.00000 -0.00000 -0.00000 -0.00000 3.00434 D53 -1.11967 -0.00000 -0.00000 -0.00000 -0.00000 -1.11967 D54 0.92743 -0.00000 -0.00000 -0.00000 -0.00000 0.92743 D55 1.04285 0.00000 -0.00000 -0.00001 -0.00001 1.04283 D56 3.13769 -0.00000 -0.00000 -0.00001 -0.00001 3.13767 D57 -1.05153 -0.00000 -0.00000 -0.00001 -0.00001 -1.05155 D58 -1.08501 -0.00000 -0.00000 -0.00001 -0.00001 -1.08503 D59 1.00983 -0.00000 -0.00000 -0.00001 -0.00001 1.00981 D60 3.10379 -0.00000 -0.00000 -0.00001 -0.00001 3.10378 D61 -3.11271 0.00000 -0.00000 -0.00001 -0.00001 -3.11272 D62 -1.01787 -0.00000 -0.00000 -0.00001 -0.00001 -1.01788 D63 1.07609 -0.00000 -0.00000 -0.00001 -0.00001 1.07608 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-7.941966D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000106 0.000365 -0.000126 2 14 0 0.000013 0.000323 1.885469 3 6 0 1.875100 0.000164 2.097691 4 6 0 2.407877 0.260409 0.665471 5 6 0 1.454741 -0.397033 -0.353168 6 1 0 1.718644 -0.118330 -1.376971 7 1 0 1.557551 -1.485604 -0.287698 8 1 0 2.435005 1.339917 0.478926 9 1 0 3.431483 -0.102437 0.540061 10 1 0 2.186988 -0.989591 2.447014 11 1 0 2.254848 0.725264 2.820024 12 9 0 -0.617878 -1.402064 2.441029 13 6 0 -0.951738 1.374583 2.732878 14 6 0 -2.464346 1.378863 2.453391 15 1 0 -2.929725 0.446601 2.780011 16 1 0 -2.963934 2.198191 2.976322 17 1 0 -2.675702 1.495121 1.387313 18 1 0 -0.770923 1.295639 3.810760 19 1 0 -0.506923 2.328633 2.425779 20 1 0 -0.738536 -0.666193 -0.448697 21 1 0 -0.213449 1.009783 -0.369611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Si 1.885595 0.000000 3 C 2.813617 1.887058 0.000000 4 C 2.511575 2.711798 1.550108 0.000000 5 C 1.548718 2.699189 2.518170 1.542182 0.000000 6 H 2.205258 3.689348 3.480200 2.188619 1.093386 7 H 2.171736 3.058849 2.828148 2.163364 1.095373 8 H 2.820040 3.114813 2.174588 1.095843 2.161086 9 H 3.475158 3.687230 2.204329 1.093231 2.189099 10 H 3.427968 2.465385 1.094950 2.187507 2.954375 11 H 3.682742 2.546216 1.091671 2.209436 3.459606 12 F 2.882352 1.630070 2.880809 3.882218 3.621239 13 C 3.203715 1.874172 3.206790 4.099094 4.295747 14 C 3.740792 2.880273 4.567069 5.309063 5.137102 15 H 4.063520 3.095599 4.873521 5.744210 5.454546 16 H 4.740803 3.847800 5.386980 6.160469 6.111086 17 H 3.364406 3.105162 4.842451 5.280942 4.865191 18 H 4.098180 2.445186 3.407976 4.590133 5.015678 19 H 3.400431 2.443347 3.347154 3.984005 4.358891 20 H 1.091378 2.537327 3.709341 3.464084 2.211795 21 H 1.095924 2.479912 3.386583 2.916215 2.182260 6 7 8 9 10 6 H 0.000000 7 H 1.755535 0.000000 8 H 2.466579 3.056338 0.000000 9 H 2.570813 2.471832 1.754164 0.000000 10 H 3.949849 2.849714 3.059655 2.443825 0.000000 11 H 4.314387 3.877125 2.427137 2.695884 1.756266 12 F 4.656655 3.490762 4.548450 4.658329 2.835038 13 C 5.123533 4.858094 4.068356 5.118853 3.939877 14 C 5.866060 5.647512 5.282392 6.373059 5.219628 15 H 6.261548 5.768873 5.905364 6.766371 5.324874 16 H 6.800291 6.683412 6.010171 7.220084 6.080634 17 H 5.436430 5.441582 5.193128 6.369281 5.562600 18 H 5.925353 5.473067 4.623965 5.505662 3.978859 19 H 5.040009 5.115996 3.663705 4.997707 4.274133 20 H 2.683204 2.443230 3.867341 4.322560 4.128973 21 H 2.453650 3.061063 2.800591 3.917916 4.206301 11 12 13 14 15 11 H 0.000000 12 F 3.594679 0.000000 13 C 3.272828 2.811834 0.000000 14 C 4.778326 3.338136 1.538218 0.000000 15 H 5.192211 2.979448 2.185361 1.091957 0.000000 16 H 5.424908 4.330399 2.187813 1.092860 1.762888 17 H 5.191885 3.706568 2.190235 1.093028 1.761684 18 H 3.234529 3.029388 1.095791 2.171879 2.538450 19 H 3.217701 3.732378 1.096531 2.175851 3.088283 20 H 4.645540 2.984389 3.785847 3.947503 4.057607 21 H 4.043169 3.725623 3.209920 3.629338 4.197076 16 17 18 19 20 16 H 0.000000 17 H 1.761344 0.000000 18 H 2.513997 3.088863 0.000000 19 H 2.521312 2.544948 1.747840 0.000000 20 H 4.988771 3.434359 4.689649 4.157552 0.000000 21 H 4.491408 3.063499 4.227056 3.104787 1.758086 21 21 H 0.000000 Stoichiometry C6H13FSi Framework group C1[X(C6H13FSi)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.659466 1.389394 0.250221 2 14 0 0.260387 -0.254774 0.172437 3 6 0 -1.206097 -1.291053 -0.407681 4 6 0 -2.286523 -0.236351 -0.758563 5 6 0 -2.147779 0.964087 0.199573 6 1 0 -2.799299 1.788095 -0.103784 7 1 0 -2.470832 0.660852 1.201336 8 1 0 -2.133563 0.111812 -1.786307 9 1 0 -3.294372 -0.658152 -0.720113 10 1 0 -1.541333 -1.918605 0.424611 11 1 0 -0.992580 -1.960430 -1.243199 12 9 0 0.702302 -0.715700 1.672232 13 6 0 1.810109 -0.309824 -0.880108 14 6 0 2.941305 0.621316 -0.411612 15 1 0 3.259985 0.376936 0.603815 16 1 0 3.817079 0.542256 -1.060544 17 1 0 2.626959 1.668165 -0.413799 18 1 0 2.165003 -1.346264 -0.904604 19 1 0 1.523553 -0.069140 -1.910805 20 1 0 -0.424489 1.993703 1.128118 21 1 0 -0.411540 1.993492 -0.629920 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7071216 1.1096080 1.0815029 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 318 symmetry adapted cartesian basis functions of A symmetry. There are 302 symmetry adapted basis functions of A symmetry. 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9386531121 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000005 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) = -626.034857418 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0032 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 0.000000088 -0.000000810 0.000000189 2 14 -0.000000218 0.000000123 -0.000000029 3 6 0.000000150 0.000000619 0.000000284 4 6 0.000000113 0.000000323 0.000000305 5 6 0.000000492 -0.000000220 0.000000375 6 1 0.000000387 -0.000000405 0.000000305 7 1 0.000000599 -0.000000133 0.000000664 8 1 -0.000000116 0.000000202 0.000000002 9 1 0.000000200 0.000000469 0.000000520 10 1 0.000000162 0.000000703 0.000000599 11 1 -0.000000259 0.000000822 0.000000103 12 9 0.000000429 0.000000207 0.000000405 13 6 -0.000000102 0.000000126 -0.000000219 14 6 -0.000000454 -0.000000286 -0.000000731 15 1 -0.000000217 -0.000000300 -0.000000343 16 1 -0.000000593 -0.000000262 -0.000000786 17 1 -0.000000197 -0.000000622 -0.000000591 18 1 -0.000000522 0.000000395 -0.000000415 19 1 -0.000000548 0.000000100 -0.000000580 20 1 0.000000429 -0.000000590 0.000000090 21 1 0.000000176 -0.000000461 -0.000000148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000822 RMS 0.000000413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000172 RMS 0.000000038 Search for a local minimum. Step number 8 out of a maximum of 50 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 8 DE= 2.67D-10 DEPred=-7.94D-12 R=-3.36D+01 Trust test=-3.36D+01 RLast= 7.07D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00097 0.00224 0.00467 0.00940 0.01580 Eigenvalues --- 0.02274 0.03231 0.03614 0.04286 0.04406 Eigenvalues --- 0.04761 0.04918 0.05146 0.05359 0.05383 Eigenvalues --- 0.05422 0.05841 0.05962 0.06171 0.06801 Eigenvalues --- 0.07084 0.07590 0.07684 0.08018 0.08489 Eigenvalues --- 0.09656 0.10056 0.11475 0.12373 0.13256 Eigenvalues --- 0.15979 0.16023 0.16235 0.18809 0.19382 Eigenvalues --- 0.20040 0.20384 0.20709 0.21054 0.26772 Eigenvalues --- 0.26948 0.27175 0.28715 0.34037 0.34105 Eigenvalues --- 0.34183 0.34211 0.34276 0.34320 0.34433 Eigenvalues --- 0.34471 0.34507 0.34568 0.34603 0.34660 Eigenvalues --- 0.34956 0.45230 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.24364167D-12. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.74860580D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000222 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.56326 -0.00000 0.00000 -0.00000 -0.00000 3.56326 R2 2.92665 0.00000 0.00000 -0.00000 -0.00000 2.92665 R3 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R4 2.07100 0.00000 0.00000 0.00000 0.00000 2.07100 R5 3.56602 0.00000 0.00000 0.00000 0.00000 3.56602 R6 3.08039 -0.00000 0.00000 -0.00000 -0.00000 3.08038 R7 3.54167 -0.00000 0.00000 -0.00000 -0.00000 3.54167 R8 2.92928 -0.00000 0.00000 -0.00000 -0.00000 2.92928 R9 2.06916 0.00000 0.00000 -0.00000 -0.00000 2.06916 R10 2.06296 -0.00000 0.00000 -0.00000 -0.00000 2.06296 R11 2.91430 -0.00000 0.00000 0.00000 0.00000 2.91430 R12 2.07084 -0.00000 0.00000 -0.00000 -0.00000 2.07084 R13 2.06591 -0.00000 0.00000 -0.00000 -0.00000 2.06591 R14 2.06620 0.00000 0.00000 0.00000 0.00000 2.06620 R15 2.06996 -0.00000 0.00000 -0.00000 -0.00000 2.06996 R16 2.90681 0.00000 0.00000 0.00000 0.00000 2.90681 R17 2.07074 -0.00000 0.00000 -0.00000 -0.00000 2.07074 R18 2.07214 -0.00000 0.00000 -0.00000 -0.00000 2.07214 R19 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R20 2.06521 0.00000 0.00000 0.00000 0.00000 2.06521 R21 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 A1 1.80082 0.00000 0.00000 -0.00000 -0.00000 1.80082 A2 1.99431 0.00000 0.00000 0.00000 0.00000 1.99431 A3 1.91469 -0.00000 0.00000 -0.00000 -0.00000 1.91469 A4 1.96630 0.00000 0.00000 0.00000 0.00000 1.96630 A5 1.92039 -0.00000 0.00000 -0.00000 -0.00000 1.92039 A6 1.86720 0.00000 0.00000 0.00000 0.00000 1.86720 A7 1.68345 -0.00000 0.00000 -0.00000 -0.00000 1.68345 A8 1.91863 0.00000 0.00000 0.00000 0.00000 1.91863 A9 2.03998 0.00000 0.00000 0.00000 0.00000 2.03998 A10 1.91585 -0.00000 0.00000 -0.00000 -0.00000 1.91585 A11 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 A12 1.85902 0.00000 0.00000 0.00000 0.00000 1.85902 A13 1.81069 0.00000 0.00000 0.00000 0.00000 1.81069 A14 1.89546 -0.00000 0.00000 -0.00000 -0.00000 1.89546 A15 2.00425 -0.00000 0.00000 -0.00000 -0.00000 2.00425 A16 1.92690 -0.00000 0.00000 0.00000 0.00000 1.92690 A17 1.96090 -0.00000 0.00000 -0.00000 -0.00000 1.96090 A18 1.86525 0.00000 0.00000 0.00000 0.00000 1.86525 A19 1.90317 0.00000 0.00000 0.00000 0.00000 1.90317 A20 1.90835 -0.00000 0.00000 0.00000 0.00000 1.90835 A21 1.95205 0.00000 0.00000 -0.00000 -0.00000 1.95205 A22 1.89950 -0.00000 0.00000 -0.00000 -0.00000 1.89950 A23 1.94059 -0.00000 0.00000 -0.00000 -0.00000 1.94059 A24 1.85902 0.00000 0.00000 0.00000 0.00000 1.85902 A25 1.89709 -0.00000 0.00000 -0.00000 -0.00000 1.89709 A26 1.95492 -0.00000 0.00000 -0.00000 -0.00000 1.95492 A27 1.90661 -0.00000 0.00000 0.00000 0.00000 1.90661 A28 1.93976 -0.00000 0.00000 0.00000 0.00000 1.93976 A29 1.90305 0.00000 0.00000 0.00000 0.00000 1.90305 A30 1.86150 0.00000 0.00000 0.00000 0.00000 1.86150 A31 2.00342 0.00000 0.00000 0.00000 0.00000 2.00342 A32 1.88403 -0.00000 0.00000 -0.00000 -0.00000 1.88403 A33 1.88110 0.00000 0.00000 -0.00000 -0.00000 1.88110 A34 1.91898 0.00000 0.00000 0.00000 0.00000 1.91898 A35 1.92367 -0.00000 0.00000 -0.00000 -0.00000 1.92367 A36 1.84547 0.00000 0.00000 0.00000 0.00000 1.84547 A37 1.94161 0.00000 0.00000 0.00000 0.00000 1.94161 A38 1.94408 -0.00000 0.00000 -0.00000 -0.00000 1.94408 A39 1.94729 -0.00000 0.00000 -0.00000 -0.00000 1.94729 A40 1.87771 -0.00000 0.00000 -0.00000 -0.00000 1.87771 A41 1.87563 0.00000 0.00000 0.00000 0.00000 1.87563 A42 1.87398 0.00000 0.00000 0.00000 0.00000 1.87398 D1 0.26661 -0.00000 0.00000 0.00000 0.00000 0.26661 D2 -1.71910 0.00000 0.00000 0.00000 0.00000 -1.71909 D3 2.44318 -0.00000 0.00000 0.00000 0.00000 2.44318 D4 2.40737 0.00000 0.00000 0.00000 0.00000 2.40738 D5 0.42166 0.00000 0.00000 0.00000 0.00000 0.42167 D6 -1.69925 0.00000 0.00000 0.00000 0.00000 -1.69925 D7 -1.77939 0.00000 0.00000 0.00000 0.00000 -1.77938 D8 2.51809 0.00000 0.00000 0.00000 0.00000 2.51809 D9 0.39718 0.00000 0.00000 0.00000 0.00000 0.39718 D10 -0.65118 0.00000 0.00000 -0.00000 -0.00000 -0.65118 D11 -2.80127 0.00000 0.00000 -0.00000 -0.00000 -2.80127 D12 1.42350 0.00000 0.00000 -0.00000 -0.00000 1.42349 D13 -2.81052 -0.00000 0.00000 -0.00000 -0.00000 -2.81053 D14 1.32257 -0.00000 0.00000 -0.00000 -0.00000 1.32256 D15 -0.73585 -0.00000 0.00000 -0.00000 -0.00000 -0.73586 D16 1.39080 -0.00000 0.00000 -0.00000 -0.00000 1.39080 D17 -0.75930 -0.00000 0.00000 -0.00000 -0.00000 -0.75930 D18 -2.81771 -0.00000 0.00000 -0.00000 -0.00000 -2.81772 D19 0.17372 0.00000 0.00000 -0.00000 -0.00000 0.17372 D20 -1.87622 0.00000 0.00000 -0.00000 -0.00000 -1.87622 D21 2.32042 0.00000 0.00000 -0.00000 -0.00000 2.32042 D22 2.16169 0.00000 0.00000 -0.00000 -0.00000 2.16169 D23 0.11176 0.00000 0.00000 -0.00000 -0.00000 0.11176 D24 -1.97479 0.00000 0.00000 -0.00000 -0.00000 -1.97479 D25 -2.00148 -0.00000 0.00000 -0.00000 -0.00000 -2.00148 D26 2.23177 -0.00000 0.00000 -0.00000 -0.00000 2.23177 D27 0.14522 -0.00000 0.00000 -0.00000 -0.00000 0.14522 D28 1.09457 -0.00000 0.00000 -0.00000 -0.00000 1.09457 D29 -3.04189 -0.00000 0.00000 -0.00000 -0.00000 -3.04190 D30 -1.05601 -0.00000 0.00000 -0.00000 -0.00000 -1.05601 D31 3.07646 -0.00000 0.00000 -0.00000 -0.00000 3.07645 D32 -1.06001 -0.00000 0.00000 -0.00000 -0.00000 -1.06001 D33 0.92588 -0.00000 0.00000 -0.00000 -0.00000 0.92587 D34 -1.05726 -0.00000 0.00000 -0.00000 -0.00000 -1.05727 D35 1.08946 -0.00000 0.00000 -0.00000 -0.00000 1.08946 D36 3.07534 -0.00000 0.00000 -0.00000 -0.00000 3.07534 D37 -0.58425 -0.00000 0.00000 0.00000 0.00000 -0.58425 D38 1.49072 -0.00000 0.00000 0.00000 0.00000 1.49072 D39 -2.73776 -0.00000 0.00000 0.00000 0.00000 -2.73775 D40 1.44366 -0.00000 0.00000 0.00000 0.00000 1.44367 D41 -2.76456 -0.00000 0.00000 0.00000 0.00000 -2.76456 D42 -0.70985 -0.00000 0.00000 0.00000 0.00000 -0.70984 D43 -2.75923 0.00000 0.00000 0.00000 0.00000 -2.75923 D44 -0.68426 -0.00000 0.00000 0.00000 0.00000 -0.68426 D45 1.37045 0.00000 0.00000 0.00000 0.00000 1.37045 D46 0.84402 -0.00000 0.00000 0.00000 0.00000 0.84402 D47 3.00320 -0.00000 0.00000 -0.00000 -0.00000 3.00320 D48 -1.23288 -0.00000 0.00000 0.00000 0.00000 -1.23288 D49 -1.23646 0.00000 0.00000 0.00000 0.00000 -1.23646 D50 0.92272 -0.00000 0.00000 -0.00000 -0.00000 0.92272 D51 2.96982 -0.00000 0.00000 0.00000 0.00000 2.96982 D52 3.00434 -0.00000 0.00000 0.00000 0.00000 3.00434 D53 -1.11967 -0.00000 0.00000 -0.00000 -0.00000 -1.11967 D54 0.92743 -0.00000 0.00000 -0.00000 -0.00000 0.92743 D55 1.04283 0.00000 0.00000 -0.00000 -0.00000 1.04283 D56 3.13767 -0.00000 0.00000 -0.00000 -0.00000 3.13767 D57 -1.05155 -0.00000 0.00000 -0.00000 -0.00000 -1.05155 D58 -1.08503 0.00000 0.00000 -0.00000 -0.00000 -1.08503 D59 1.00981 -0.00000 0.00000 -0.00000 -0.00000 1.00981 D60 3.10378 -0.00000 0.00000 -0.00000 -0.00000 3.10378 D61 -3.11272 0.00000 0.00000 -0.00000 -0.00000 -3.11273 D62 -1.01788 -0.00000 0.00000 -0.00000 -0.00000 -1.01789 D63 1.07608 -0.00000 0.00000 -0.00000 -0.00000 1.07608 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000009 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.928601D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000106 0.000365 -0.000126 2 14 0 0.000013 0.000323 1.885469 3 6 0 1.875100 0.000166 2.097690 4 6 0 2.407877 0.260409 0.665470 5 6 0 1.454740 -0.397035 -0.353168 6 1 0 1.718643 -0.118333 -1.376971 7 1 0 1.557550 -1.485605 -0.287696 8 1 0 2.435005 1.339916 0.478924 9 1 0 3.431483 -0.102438 0.540060 10 1 0 2.186989 -0.989588 2.447016 11 1 0 2.254848 0.725268 2.820022 12 9 0 -0.617875 -1.402065 2.441030 13 6 0 -0.951738 1.374582 2.732879 14 6 0 -2.464346 1.378863 2.453390 15 1 0 -2.929726 0.446601 2.780007 16 1 0 -2.963934 2.198190 2.976323 17 1 0 -2.675701 1.495126 1.387312 18 1 0 -0.770925 1.295636 3.810761 19 1 0 -0.506923 2.328632 2.425782 20 1 0 -0.738537 -0.666190 -0.448698 21 1 0 -0.213446 1.009784 -0.369609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Si 1.885595 0.000000 3 C 2.813616 1.887058 0.000000 4 C 2.511574 2.711799 1.550108 0.000000 5 C 1.548718 2.699189 2.518170 1.542182 0.000000 6 H 2.205258 3.689348 3.480200 2.188619 1.093386 7 H 2.171736 3.058848 2.828148 2.163365 1.095373 8 H 2.820039 3.114814 2.174587 1.095843 2.161086 9 H 3.475157 3.687230 2.204329 1.093231 2.189099 10 H 3.427968 2.465385 1.094950 2.187507 2.954376 11 H 3.682741 2.546216 1.091671 2.209436 3.459605 12 F 2.882352 1.630069 2.880809 3.882217 3.621238 13 C 3.203716 1.874172 3.206789 4.099095 4.295748 14 C 3.740791 2.880273 4.567069 5.309064 5.137102 15 H 4.063518 3.095599 4.873522 5.744210 5.454544 16 H 4.740803 3.847800 5.386980 6.160471 6.111087 17 H 3.364407 3.105164 4.842451 5.280942 4.865191 18 H 4.098180 2.445185 3.407976 4.590135 5.015678 19 H 3.400432 2.443347 3.347153 3.984006 4.358893 20 H 1.091378 2.537328 3.709343 3.464085 2.211795 21 H 1.095924 2.479910 3.386580 2.916212 2.182259 6 7 8 9 10 6 H 0.000000 7 H 1.755535 0.000000 8 H 2.466579 3.056338 0.000000 9 H 2.570813 2.471833 1.754164 0.000000 10 H 3.949849 2.849715 3.059655 2.443825 0.000000 11 H 4.314386 3.877125 2.427136 2.695884 1.756266 12 F 4.656653 3.490759 4.548450 4.658328 2.835037 13 C 5.123534 4.858093 4.068359 5.118854 3.939876 14 C 5.866060 5.647511 5.282393 6.373059 5.219628 15 H 6.261546 5.768871 5.905365 6.766371 5.324875 16 H 6.800293 6.683411 6.010173 7.220085 6.080633 17 H 5.436430 5.441583 5.193128 6.369281 5.562601 18 H 5.925355 5.473066 4.623969 5.505663 3.978857 19 H 5.040012 5.115996 3.663708 4.997708 4.274131 20 H 2.683202 2.443232 3.867340 4.322560 4.128977 21 H 2.453650 3.061063 2.800587 3.917913 4.206299 11 12 13 14 15 11 H 0.000000 12 F 3.594679 0.000000 13 C 3.272827 2.811834 0.000000 14 C 4.778326 3.338139 1.538218 0.000000 15 H 5.192212 2.979451 2.185362 1.091957 0.000000 16 H 5.424907 4.330400 2.187813 1.092860 1.762888 17 H 5.191883 3.706573 2.190235 1.093028 1.761684 18 H 3.234531 3.029386 1.095791 2.171879 2.538452 19 H 3.217698 3.732378 1.096531 2.175851 3.088283 20 H 4.645540 2.984392 3.785847 3.947502 4.057604 21 H 4.043164 3.725624 3.209920 3.629338 4.197074 16 17 18 19 20 16 H 0.000000 17 H 1.761344 0.000000 18 H 2.513997 3.088863 0.000000 19 H 2.521312 2.544946 1.747840 0.000000 20 H 4.988771 3.434359 4.689649 4.157553 0.000000 21 H 4.491409 3.063499 4.227055 3.104787 1.758086 21 21 H 0.000000 Stoichiometry C6H13FSi Framework group C1[X(C6H13FSi)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.659466 1.389394 0.250223 2 14 0 0.260387 -0.254774 0.172437 3 6 0 -1.206097 -1.291052 -0.407685 4 6 0 -2.286523 -0.236349 -0.758563 5 6 0 -2.147779 0.964087 0.199575 6 1 0 -2.799299 1.788095 -0.103780 7 1 0 -2.470831 0.660850 1.201337 8 1 0 -2.133564 0.111816 -1.786307 9 1 0 -3.294372 -0.658150 -0.720114 10 1 0 -1.541333 -1.918607 0.424606 11 1 0 -0.992580 -1.960426 -1.243205 12 9 0 0.702300 -0.715703 1.672232 13 6 0 1.810110 -0.309824 -0.880106 14 6 0 2.941305 0.621318 -0.411611 15 1 0 3.259984 0.376941 0.603817 16 1 0 3.817081 0.542256 -1.060541 17 1 0 2.626959 1.668166 -0.413802 18 1 0 2.165005 -1.346264 -0.904601 19 1 0 1.523554 -0.069141 -1.910804 20 1 0 -0.424488 1.993704 1.128118 21 1 0 -0.411541 1.993490 -0.629920 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7071211 1.1096080 1.0815028 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 318 symmetry adapted cartesian basis functions of A symmetry. There are 302 symmetry adapted basis functions of A symmetry. 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9386486107 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 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) = -626.034857418 A.U. after 2 cycles NFock= 2 Conv=0.31D-08 -V/T= 2.0032 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 0.000000090 -0.000000683 0.000000172 2 14 -0.000000099 0.000000108 0.000000037 3 6 0.000000040 0.000000595 0.000000281 4 6 0.000000106 0.000000257 0.000000264 5 6 0.000000466 -0.000000187 0.000000347 6 1 0.000000406 -0.000000418 0.000000308 7 1 0.000000604 -0.000000144 0.000000667 8 1 -0.000000109 0.000000235 -0.000000006 9 1 0.000000219 0.000000472 0.000000511 10 1 0.000000176 0.000000699 0.000000609 11 1 -0.000000224 0.000000848 0.000000152 12 9 0.000000373 0.000000160 0.000000395 13 6 -0.000000241 0.000000128 -0.000000331 14 6 -0.000000395 -0.000000283 -0.000000667 15 1 -0.000000175 -0.000000305 -0.000000353 16 1 -0.000000569 -0.000000263 -0.000000818 17 1 -0.000000211 -0.000000627 -0.000000591 18 1 -0.000000517 0.000000393 -0.000000366 19 1 -0.000000538 0.000000124 -0.000000566 20 1 0.000000452 -0.000000615 0.000000137 21 1 0.000000146 -0.000000494 -0.000000184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000848 RMS 0.000000406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000086 RMS 0.000000022 Search for a local minimum. Step number 9 out of a maximum of 50 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 9 DE= -4.66D-11 DEPred=-1.93D-12 R= 2.42D+01 Trust test= 2.42D+01 RLast= 1.93D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00097 0.00222 0.00468 0.00945 0.01560 Eigenvalues --- 0.02272 0.03219 0.03615 0.04270 0.04413 Eigenvalues --- 0.04775 0.04918 0.05147 0.05360 0.05384 Eigenvalues --- 0.05421 0.05840 0.05954 0.06177 0.06822 Eigenvalues --- 0.07083 0.07594 0.07684 0.08019 0.08497 Eigenvalues --- 0.09660 0.10047 0.11476 0.12375 0.13249 Eigenvalues --- 0.15980 0.16022 0.16236 0.18803 0.19377 Eigenvalues --- 0.20043 0.20376 0.20713 0.21053 0.26773 Eigenvalues --- 0.26940 0.27170 0.28720 0.34039 0.34105 Eigenvalues --- 0.34185 0.34215 0.34278 0.34321 0.34434 Eigenvalues --- 0.34471 0.34509 0.34570 0.34604 0.34661 Eigenvalues --- 0.34954 0.45242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-5.10778841D-13. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.67351445D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000196 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.56326 -0.00000 0.00000 -0.00000 -0.00000 3.56326 R2 2.92665 0.00000 0.00000 0.00000 0.00000 2.92665 R3 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R4 2.07100 0.00000 0.00000 0.00000 0.00000 2.07100 R5 3.56602 0.00000 0.00000 0.00000 0.00000 3.56602 R6 3.08038 -0.00000 0.00000 -0.00000 -0.00000 3.08038 R7 3.54167 -0.00000 0.00000 -0.00000 -0.00000 3.54167 R8 2.92928 0.00000 0.00000 0.00000 0.00000 2.92928 R9 2.06916 0.00000 0.00000 0.00000 0.00000 2.06916 R10 2.06296 0.00000 0.00000 0.00000 0.00000 2.06296 R11 2.91430 -0.00000 0.00000 -0.00000 -0.00000 2.91430 R12 2.07084 -0.00000 0.00000 -0.00000 -0.00000 2.07084 R13 2.06591 0.00000 0.00000 0.00000 0.00000 2.06591 R14 2.06620 -0.00000 0.00000 -0.00000 -0.00000 2.06620 R15 2.06996 -0.00000 0.00000 -0.00000 -0.00000 2.06996 R16 2.90681 0.00000 0.00000 0.00000 0.00000 2.90681 R17 2.07074 -0.00000 0.00000 -0.00000 -0.00000 2.07074 R18 2.07214 -0.00000 0.00000 -0.00000 -0.00000 2.07214 R19 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R20 2.06521 0.00000 0.00000 0.00000 0.00000 2.06521 R21 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 A1 1.80082 0.00000 0.00000 -0.00000 -0.00000 1.80082 A2 1.99431 0.00000 0.00000 0.00000 0.00000 1.99431 A3 1.91469 -0.00000 0.00000 -0.00000 -0.00000 1.91469 A4 1.96630 -0.00000 0.00000 0.00000 0.00000 1.96630 A5 1.92039 -0.00000 0.00000 -0.00000 -0.00000 1.92039 A6 1.86720 0.00000 0.00000 0.00000 0.00000 1.86720 A7 1.68345 -0.00000 0.00000 -0.00000 -0.00000 1.68345 A8 1.91863 -0.00000 0.00000 -0.00000 -0.00000 1.91863 A9 2.03998 0.00000 0.00000 0.00000 0.00000 2.03998 A10 1.91585 -0.00000 0.00000 -0.00000 -0.00000 1.91585 A11 2.04184 -0.00000 0.00000 0.00000 0.00000 2.04184 A12 1.85902 -0.00000 0.00000 -0.00000 -0.00000 1.85902 A13 1.81069 0.00000 0.00000 0.00000 0.00000 1.81069 A14 1.89546 -0.00000 0.00000 -0.00000 -0.00000 1.89546 A15 2.00425 -0.00000 0.00000 -0.00000 -0.00000 2.00425 A16 1.92690 -0.00000 0.00000 0.00000 0.00000 1.92690 A17 1.96090 0.00000 0.00000 -0.00000 -0.00000 1.96090 A18 1.86525 0.00000 0.00000 -0.00000 -0.00000 1.86525 A19 1.90317 0.00000 0.00000 0.00000 0.00000 1.90317 A20 1.90835 -0.00000 0.00000 -0.00000 -0.00000 1.90835 A21 1.95205 0.00000 0.00000 -0.00000 -0.00000 1.95205 A22 1.89950 -0.00000 0.00000 -0.00000 -0.00000 1.89949 A23 1.94059 -0.00000 0.00000 0.00000 0.00000 1.94059 A24 1.85902 0.00000 0.00000 0.00000 0.00000 1.85902 A25 1.89709 -0.00000 0.00000 -0.00000 -0.00000 1.89709 A26 1.95492 -0.00000 0.00000 -0.00000 -0.00000 1.95492 A27 1.90661 -0.00000 0.00000 0.00000 0.00000 1.90661 A28 1.93976 0.00000 0.00000 0.00000 0.00000 1.93976 A29 1.90305 0.00000 0.00000 0.00000 0.00000 1.90305 A30 1.86150 -0.00000 0.00000 0.00000 0.00000 1.86150 A31 2.00342 -0.00000 0.00000 -0.00000 -0.00000 2.00342 A32 1.88403 -0.00000 0.00000 -0.00000 -0.00000 1.88403 A33 1.88110 0.00000 0.00000 0.00000 0.00000 1.88110 A34 1.91898 0.00000 0.00000 0.00000 0.00000 1.91898 A35 1.92367 -0.00000 0.00000 -0.00000 -0.00000 1.92367 A36 1.84547 0.00000 0.00000 0.00000 0.00000 1.84547 A37 1.94161 0.00000 0.00000 0.00000 0.00000 1.94161 A38 1.94408 -0.00000 0.00000 -0.00000 -0.00000 1.94408 A39 1.94729 -0.00000 0.00000 -0.00000 -0.00000 1.94729 A40 1.87771 -0.00000 0.00000 -0.00000 -0.00000 1.87771 A41 1.87563 0.00000 0.00000 0.00000 0.00000 1.87563 A42 1.87398 0.00000 0.00000 0.00000 0.00000 1.87398 D1 0.26661 -0.00000 0.00000 0.00000 0.00000 0.26662 D2 -1.71909 0.00000 0.00000 0.00000 0.00000 -1.71909 D3 2.44318 -0.00000 0.00000 0.00000 0.00000 2.44318 D4 2.40738 0.00000 0.00000 0.00000 0.00000 2.40738 D5 0.42167 0.00000 0.00000 0.00000 0.00000 0.42167 D6 -1.69925 0.00000 0.00000 0.00000 0.00000 -1.69924 D7 -1.77938 0.00000 0.00000 0.00000 0.00000 -1.77938 D8 2.51809 0.00000 0.00000 0.00000 0.00000 2.51810 D9 0.39718 0.00000 0.00000 0.00000 0.00000 0.39718 D10 -0.65118 0.00000 0.00000 -0.00000 -0.00000 -0.65118 D11 -2.80127 0.00000 0.00000 -0.00000 -0.00000 -2.80127 D12 1.42349 0.00000 0.00000 -0.00000 -0.00000 1.42349 D13 -2.81053 -0.00000 0.00000 -0.00000 -0.00000 -2.81053 D14 1.32256 -0.00000 0.00000 -0.00000 -0.00000 1.32256 D15 -0.73586 -0.00000 0.00000 -0.00000 -0.00000 -0.73586 D16 1.39080 -0.00000 0.00000 -0.00000 -0.00000 1.39079 D17 -0.75930 -0.00000 0.00000 -0.00000 -0.00000 -0.75930 D18 -2.81772 -0.00000 0.00000 -0.00000 -0.00000 -2.81772 D19 0.17372 0.00000 0.00000 -0.00000 -0.00000 0.17371 D20 -1.87622 0.00000 0.00000 -0.00000 -0.00000 -1.87622 D21 2.32042 0.00000 0.00000 -0.00000 -0.00000 2.32041 D22 2.16169 -0.00000 0.00000 -0.00000 -0.00000 2.16169 D23 0.11176 -0.00000 0.00000 -0.00000 -0.00000 0.11175 D24 -1.97479 -0.00000 0.00000 -0.00000 -0.00000 -1.97480 D25 -2.00148 -0.00000 0.00000 -0.00000 -0.00000 -2.00149 D26 2.23177 -0.00000 0.00000 -0.00000 -0.00000 2.23176 D27 0.14522 -0.00000 0.00000 -0.00000 -0.00000 0.14521 D28 1.09457 -0.00000 0.00000 -0.00000 -0.00000 1.09457 D29 -3.04190 -0.00000 0.00000 -0.00000 -0.00000 -3.04190 D30 -1.05601 -0.00000 0.00000 -0.00000 -0.00000 -1.05602 D31 3.07645 -0.00000 0.00000 -0.00000 -0.00000 3.07645 D32 -1.06001 -0.00000 0.00000 -0.00000 -0.00000 -1.06001 D33 0.92587 -0.00000 0.00000 -0.00000 -0.00000 0.92587 D34 -1.05727 -0.00000 0.00000 -0.00000 -0.00000 -1.05727 D35 1.08946 -0.00000 0.00000 -0.00000 -0.00000 1.08945 D36 3.07534 -0.00000 0.00000 -0.00000 -0.00000 3.07533 D37 -0.58425 -0.00000 0.00000 0.00000 0.00000 -0.58424 D38 1.49072 -0.00000 0.00000 0.00000 0.00000 1.49072 D39 -2.73775 -0.00000 0.00000 0.00000 0.00000 -2.73775 D40 1.44367 -0.00000 0.00000 0.00000 0.00000 1.44367 D41 -2.76456 -0.00000 0.00000 0.00000 0.00000 -2.76455 D42 -0.70984 -0.00000 0.00000 0.00000 0.00000 -0.70984 D43 -2.75923 0.00000 0.00000 0.00000 0.00000 -2.75923 D44 -0.68426 -0.00000 0.00000 0.00000 0.00000 -0.68426 D45 1.37045 -0.00000 0.00000 0.00000 0.00000 1.37045 D46 0.84402 -0.00000 0.00000 -0.00000 -0.00000 0.84402 D47 3.00320 -0.00000 0.00000 -0.00000 -0.00000 3.00319 D48 -1.23288 -0.00000 0.00000 -0.00000 -0.00000 -1.23288 D49 -1.23646 -0.00000 0.00000 -0.00000 -0.00000 -1.23646 D50 0.92272 -0.00000 0.00000 -0.00000 -0.00000 0.92272 D51 2.96982 -0.00000 0.00000 -0.00000 -0.00000 2.96982 D52 3.00434 -0.00000 0.00000 0.00000 0.00000 3.00434 D53 -1.11967 -0.00000 0.00000 -0.00000 -0.00000 -1.11968 D54 0.92743 -0.00000 0.00000 -0.00000 -0.00000 0.92743 D55 1.04283 -0.00000 0.00000 -0.00000 -0.00000 1.04283 D56 3.13767 -0.00000 0.00000 -0.00000 -0.00000 3.13767 D57 -1.05155 -0.00000 0.00000 -0.00000 -0.00000 -1.05155 D58 -1.08503 0.00000 0.00000 -0.00000 -0.00000 -1.08503 D59 1.00981 -0.00000 0.00000 -0.00000 -0.00000 1.00981 D60 3.10378 0.00000 0.00000 -0.00000 -0.00000 3.10378 D61 -3.11273 0.00000 0.00000 -0.00000 -0.00000 -3.11273 D62 -1.01789 -0.00000 0.00000 -0.00000 -0.00000 -1.01789 D63 1.07608 -0.00000 0.00000 -0.00000 -0.00000 1.07608 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000007 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-9.795574D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000106 0.000366 -0.000126 2 14 0 0.000013 0.000324 1.885469 3 6 0 1.875100 0.000167 2.097690 4 6 0 2.407878 0.260408 0.665469 5 6 0 1.454740 -0.397036 -0.353168 6 1 0 1.718643 -0.118336 -1.376972 7 1 0 1.557549 -1.485607 -0.287695 8 1 0 2.435006 1.339915 0.478921 9 1 0 3.431483 -0.102440 0.540060 10 1 0 2.186990 -0.989586 2.447017 11 1 0 2.254848 0.725271 2.820020 12 9 0 -0.617873 -1.402065 2.441030 13 6 0 -0.951739 1.374581 2.732880 14 6 0 -2.464346 1.378863 2.453389 15 1 0 -2.929727 0.446600 2.780003 16 1 0 -2.963935 2.198188 2.976325 17 1 0 -2.675700 1.495128 1.387312 18 1 0 -0.770927 1.295633 3.810763 19 1 0 -0.506923 2.328632 2.425786 20 1 0 -0.738539 -0.666188 -0.448699 21 1 0 -0.213444 1.009786 -0.369608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Si 1.885595 0.000000 3 C 2.813616 1.887058 0.000000 4 C 2.511574 2.711799 1.550108 0.000000 5 C 1.548718 2.699189 2.518170 1.542182 0.000000 6 H 2.205258 3.689348 3.480200 2.188619 1.093386 7 H 2.171736 3.058847 2.828148 2.163365 1.095373 8 H 2.820039 3.114815 2.174587 1.095843 2.161086 9 H 3.475157 3.687231 2.204329 1.093231 2.189099 10 H 3.427969 2.465385 1.094950 2.187508 2.954377 11 H 3.682740 2.546216 1.091671 2.209436 3.459605 12 F 2.882352 1.630069 2.880808 3.882216 3.621236 13 C 3.203716 1.874172 3.206789 4.099097 4.295749 14 C 3.740791 2.880273 4.567069 5.309065 5.137102 15 H 4.063515 3.095598 4.873522 5.744209 5.454542 16 H 4.740804 3.847800 5.386980 6.160472 6.111088 17 H 3.364407 3.105164 4.842451 5.280942 4.865191 18 H 4.098180 2.445185 3.407977 4.590138 5.015679 19 H 3.400434 2.443347 3.347152 3.984009 4.358895 20 H 1.091378 2.537329 3.709344 3.464085 2.211796 21 H 1.095924 2.479910 3.386578 2.916210 2.182259 6 7 8 9 10 6 H 0.000000 7 H 1.755535 0.000000 8 H 2.466579 3.056338 0.000000 9 H 2.570813 2.471833 1.754164 0.000000 10 H 3.949850 2.849716 3.059655 2.443824 0.000000 11 H 4.314386 3.877125 2.427136 2.695885 1.756266 12 F 4.656651 3.490756 4.548450 4.658326 2.835036 13 C 5.123536 4.858093 4.068362 5.118856 3.939875 14 C 5.866061 5.647510 5.282395 6.373060 5.219628 15 H 6.261543 5.768867 5.905366 6.766371 5.324875 16 H 6.800295 6.683411 6.010177 7.220086 6.080633 17 H 5.436430 5.441583 5.193128 6.369281 5.562601 18 H 5.925357 5.473065 4.623974 5.505666 3.978856 19 H 5.040016 5.115998 3.663713 4.997711 4.274129 20 H 2.683202 2.443233 3.867339 4.322561 4.128980 21 H 2.453650 3.061063 2.800585 3.917912 4.206298 11 12 13 14 15 11 H 0.000000 12 F 3.594680 0.000000 13 C 3.272827 2.811834 0.000000 14 C 4.778326 3.338140 1.538218 0.000000 15 H 5.192213 2.979452 2.185362 1.091957 0.000000 16 H 5.424907 4.330401 2.187813 1.092860 1.762888 17 H 5.191882 3.706576 2.190235 1.093028 1.761684 18 H 3.234532 3.029385 1.095790 2.171879 2.538452 19 H 3.217696 3.732378 1.096531 2.175851 3.088283 20 H 4.645541 2.984394 3.785847 3.947501 4.057600 21 H 4.043160 3.725624 3.209920 3.629338 4.197073 16 17 18 19 20 16 H 0.000000 17 H 1.761345 0.000000 18 H 2.513996 3.088863 0.000000 19 H 2.521313 2.544946 1.747840 0.000000 20 H 4.988770 3.434358 4.689648 4.157553 0.000000 21 H 4.491411 3.063500 4.227055 3.104789 1.758086 21 21 H 0.000000 Stoichiometry C6H13FSi Framework group C1[X(C6H13FSi)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.659466 1.389394 0.250221 2 14 0 0.260387 -0.254774 0.172437 3 6 0 -1.206097 -1.291052 -0.407685 4 6 0 -2.286524 -0.236349 -0.758563 5 6 0 -2.147779 0.964087 0.199575 6 1 0 -2.799299 1.788095 -0.103779 7 1 0 -2.470829 0.660850 1.201338 8 1 0 -2.133566 0.111816 -1.786306 9 1 0 -3.294372 -0.658151 -0.720112 10 1 0 -1.541332 -1.918607 0.424605 11 1 0 -0.992580 -1.960425 -1.243206 12 9 0 0.702299 -0.715703 1.672232 13 6 0 1.810112 -0.309826 -0.880105 14 6 0 2.941306 0.621318 -0.411611 15 1 0 3.259982 0.376945 0.603818 16 1 0 3.817082 0.542254 -1.060539 17 1 0 2.626959 1.668166 -0.413806 18 1 0 2.165007 -1.346265 -0.904597 19 1 0 1.523557 -0.069145 -1.910803 20 1 0 -0.424486 1.993707 1.128114 21 1 0 -0.411542 1.993488 -0.629924 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7071216 1.1096080 1.0815027 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 318 symmetry adapted cartesian basis functions of A symmetry. There are 302 symmetry adapted basis functions of A symmetry. 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9386489463 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.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) = -626.034857418 A.U. after 2 cycles NFock= 2 Conv=0.41D-08 -V/T= 2.0032 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 0.000000148 -0.000000579 0.000000144 2 14 -0.000000030 0.000000092 0.000000059 3 6 -0.000000007 0.000000593 0.000000283 4 6 0.000000109 0.000000252 0.000000249 5 6 0.000000424 -0.000000179 0.000000348 6 1 0.000000413 -0.000000419 0.000000316 7 1 0.000000604 -0.000000160 0.000000665 8 1 -0.000000104 0.000000249 0.000000002 9 1 0.000000222 0.000000473 0.000000512 10 1 0.000000186 0.000000693 0.000000612 11 1 -0.000000214 0.000000847 0.000000157 12 9 0.000000340 0.000000135 0.000000405 13 6 -0.000000294 0.000000135 -0.000000364 14 6 -0.000000366 -0.000000281 -0.000000618 15 1 -0.000000172 -0.000000302 -0.000000354 16 1 -0.000000566 -0.000000265 -0.000000835 17 1 -0.000000226 -0.000000629 -0.000000610 18 1 -0.000000509 0.000000394 -0.000000361 19 1 -0.000000527 0.000000123 -0.000000564 20 1 0.000000445 -0.000000652 0.000000149 21 1 0.000000122 -0.000000520 -0.000000194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000847 RMS 0.000000404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000049 RMS 0.000000015 Search for a local minimum. Step number 10 out of a maximum of 50 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 10 Trust test= 0.00D+00 RLast= 1.58D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00097 0.00221 0.00469 0.00946 0.01544 Eigenvalues --- 0.02267 0.03214 0.03612 0.04258 0.04420 Eigenvalues --- 0.04781 0.04917 0.05147 0.05360 0.05384 Eigenvalues --- 0.05419 0.05839 0.05947 0.06183 0.06827 Eigenvalues --- 0.07082 0.07596 0.07684 0.08019 0.08499 Eigenvalues --- 0.09664 0.10044 0.11477 0.12376 0.13219 Eigenvalues --- 0.15980 0.16022 0.16227 0.18799 0.19371 Eigenvalues --- 0.20047 0.20368 0.20714 0.21052 0.26772 Eigenvalues --- 0.26924 0.27164 0.28708 0.34039 0.34104 Eigenvalues --- 0.34184 0.34218 0.34280 0.34321 0.34435 Eigenvalues --- 0.34471 0.34509 0.34572 0.34603 0.34659 Eigenvalues --- 0.34948 0.45198 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.58927933D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.68394604D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000156 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.56326 -0.00000 0.00000 -0.00000 -0.00000 3.56326 R2 2.92665 0.00000 0.00000 0.00000 0.00000 2.92665 R3 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R4 2.07100 0.00000 0.00000 0.00000 0.00000 2.07100 R5 3.56602 0.00000 0.00000 0.00000 0.00000 3.56602 R6 3.08038 -0.00000 0.00000 -0.00000 -0.00000 3.08038 R7 3.54167 0.00000 0.00000 0.00000 0.00000 3.54167 R8 2.92928 0.00000 0.00000 0.00000 0.00000 2.92928 R9 2.06916 0.00000 0.00000 0.00000 0.00000 2.06916 R10 2.06296 0.00000 0.00000 0.00000 0.00000 2.06296 R11 2.91430 -0.00000 0.00000 -0.00000 -0.00000 2.91430 R12 2.07084 0.00000 0.00000 0.00000 0.00000 2.07084 R13 2.06591 0.00000 0.00000 0.00000 0.00000 2.06591 R14 2.06620 -0.00000 0.00000 -0.00000 -0.00000 2.06620 R15 2.06996 0.00000 0.00000 0.00000 0.00000 2.06996 R16 2.90681 0.00000 0.00000 0.00000 0.00000 2.90681 R17 2.07074 -0.00000 0.00000 -0.00000 -0.00000 2.07074 R18 2.07214 -0.00000 0.00000 -0.00000 -0.00000 2.07214 R19 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R20 2.06521 -0.00000 0.00000 -0.00000 -0.00000 2.06521 R21 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 A1 1.80082 0.00000 0.00000 0.00000 0.00000 1.80082 A2 1.99431 0.00000 0.00000 0.00000 0.00000 1.99431 A3 1.91469 -0.00000 0.00000 -0.00000 -0.00000 1.91469 A4 1.96630 -0.00000 0.00000 0.00000 0.00000 1.96630 A5 1.92039 -0.00000 0.00000 -0.00000 -0.00000 1.92039 A6 1.86720 0.00000 0.00000 -0.00000 -0.00000 1.86720 A7 1.68345 -0.00000 0.00000 -0.00000 -0.00000 1.68345 A8 1.91863 0.00000 0.00000 0.00000 0.00000 1.91863 A9 2.03998 0.00000 0.00000 0.00000 0.00000 2.03998 A10 1.91585 -0.00000 0.00000 -0.00000 -0.00000 1.91585 A11 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 A12 1.85902 0.00000 0.00000 0.00000 0.00000 1.85902 A13 1.81069 0.00000 0.00000 0.00000 0.00000 1.81069 A14 1.89546 0.00000 0.00000 -0.00000 -0.00000 1.89546 A15 2.00425 0.00000 0.00000 0.00000 0.00000 2.00425 A16 1.92690 -0.00000 0.00000 -0.00000 -0.00000 1.92690 A17 1.96090 -0.00000 0.00000 0.00000 0.00000 1.96090 A18 1.86525 0.00000 0.00000 -0.00000 -0.00000 1.86525 A19 1.90317 0.00000 0.00000 -0.00000 -0.00000 1.90317 A20 1.90835 -0.00000 0.00000 -0.00000 -0.00000 1.90835 A21 1.95205 0.00000 0.00000 -0.00000 -0.00000 1.95205 A22 1.89949 0.00000 0.00000 -0.00000 -0.00000 1.89949 A23 1.94059 0.00000 0.00000 0.00000 0.00000 1.94059 A24 1.85902 0.00000 0.00000 0.00000 0.00000 1.85902 A25 1.89709 -0.00000 0.00000 -0.00000 -0.00000 1.89709 A26 1.95492 0.00000 0.00000 -0.00000 -0.00000 1.95492 A27 1.90661 -0.00000 0.00000 0.00000 0.00000 1.90661 A28 1.93976 0.00000 0.00000 0.00000 0.00000 1.93976 A29 1.90305 0.00000 0.00000 0.00000 0.00000 1.90305 A30 1.86150 -0.00000 0.00000 0.00000 0.00000 1.86150 A31 2.00342 -0.00000 0.00000 0.00000 0.00000 2.00342 A32 1.88403 -0.00000 0.00000 -0.00000 -0.00000 1.88403 A33 1.88110 0.00000 0.00000 0.00000 0.00000 1.88110 A34 1.91898 0.00000 0.00000 -0.00000 -0.00000 1.91898 A35 1.92367 -0.00000 0.00000 -0.00000 -0.00000 1.92367 A36 1.84547 0.00000 0.00000 0.00000 0.00000 1.84547 A37 1.94161 0.00000 0.00000 0.00000 0.00000 1.94161 A38 1.94408 -0.00000 0.00000 -0.00000 -0.00000 1.94408 A39 1.94729 -0.00000 0.00000 -0.00000 -0.00000 1.94729 A40 1.87771 -0.00000 0.00000 -0.00000 -0.00000 1.87771 A41 1.87563 0.00000 0.00000 0.00000 0.00000 1.87563 A42 1.87398 0.00000 0.00000 0.00000 0.00000 1.87398 D1 0.26662 -0.00000 0.00000 0.00000 0.00000 0.26662 D2 -1.71909 0.00000 0.00000 0.00000 0.00000 -1.71909 D3 2.44318 -0.00000 0.00000 -0.00000 -0.00000 2.44318 D4 2.40738 0.00000 0.00000 0.00000 0.00000 2.40738 D5 0.42167 0.00000 0.00000 0.00000 0.00000 0.42167 D6 -1.69924 0.00000 0.00000 0.00000 0.00000 -1.69924 D7 -1.77938 0.00000 0.00000 0.00000 0.00000 -1.77938 D8 2.51810 0.00000 0.00000 0.00000 0.00000 2.51810 D9 0.39718 0.00000 0.00000 0.00000 0.00000 0.39719 D10 -0.65118 0.00000 0.00000 -0.00000 -0.00000 -0.65118 D11 -2.80127 0.00000 0.00000 -0.00000 -0.00000 -2.80127 D12 1.42349 0.00000 0.00000 -0.00000 -0.00000 1.42349 D13 -2.81053 -0.00000 0.00000 -0.00000 -0.00000 -2.81053 D14 1.32256 -0.00000 0.00000 -0.00000 -0.00000 1.32256 D15 -0.73586 -0.00000 0.00000 -0.00000 -0.00000 -0.73586 D16 1.39079 -0.00000 0.00000 -0.00000 -0.00000 1.39079 D17 -0.75930 -0.00000 0.00000 -0.00000 -0.00000 -0.75930 D18 -2.81772 -0.00000 0.00000 -0.00000 -0.00000 -2.81772 D19 0.17371 -0.00000 0.00000 -0.00000 -0.00000 0.17371 D20 -1.87622 0.00000 0.00000 0.00000 0.00000 -1.87622 D21 2.32041 -0.00000 0.00000 0.00000 0.00000 2.32042 D22 2.16169 -0.00000 0.00000 0.00000 0.00000 2.16169 D23 0.11175 -0.00000 0.00000 0.00000 0.00000 0.11175 D24 -1.97480 -0.00000 0.00000 0.00000 0.00000 -1.97480 D25 -2.00149 -0.00000 0.00000 0.00000 0.00000 -2.00149 D26 2.23176 -0.00000 0.00000 0.00000 0.00000 2.23176 D27 0.14521 -0.00000 0.00000 0.00000 0.00000 0.14521 D28 1.09457 -0.00000 0.00000 -0.00000 -0.00000 1.09456 D29 -3.04190 -0.00000 0.00000 -0.00000 -0.00000 -3.04190 D30 -1.05602 -0.00000 0.00000 -0.00000 -0.00000 -1.05602 D31 3.07645 -0.00000 0.00000 -0.00000 -0.00000 3.07645 D32 -1.06001 -0.00000 0.00000 -0.00000 -0.00000 -1.06001 D33 0.92587 -0.00000 0.00000 -0.00000 -0.00000 0.92587 D34 -1.05727 -0.00000 0.00000 -0.00000 -0.00000 -1.05727 D35 1.08945 -0.00000 0.00000 -0.00000 -0.00000 1.08945 D36 3.07533 -0.00000 0.00000 -0.00000 -0.00000 3.07533 D37 -0.58424 0.00000 0.00000 -0.00000 -0.00000 -0.58424 D38 1.49072 -0.00000 0.00000 -0.00000 -0.00000 1.49072 D39 -2.73775 -0.00000 0.00000 -0.00000 -0.00000 -2.73775 D40 1.44367 0.00000 0.00000 -0.00000 -0.00000 1.44367 D41 -2.76455 -0.00000 0.00000 -0.00000 -0.00000 -2.76455 D42 -0.70984 -0.00000 0.00000 -0.00000 -0.00000 -0.70984 D43 -2.75923 -0.00000 0.00000 -0.00000 -0.00000 -2.75923 D44 -0.68426 -0.00000 0.00000 -0.00000 -0.00000 -0.68426 D45 1.37045 -0.00000 0.00000 -0.00000 -0.00000 1.37045 D46 0.84402 -0.00000 0.00000 0.00000 0.00000 0.84402 D47 3.00319 -0.00000 0.00000 -0.00000 -0.00000 3.00319 D48 -1.23288 -0.00000 0.00000 0.00000 0.00000 -1.23288 D49 -1.23646 -0.00000 0.00000 0.00000 0.00000 -1.23646 D50 0.92272 -0.00000 0.00000 0.00000 0.00000 0.92272 D51 2.96982 0.00000 0.00000 0.00000 0.00000 2.96982 D52 3.00434 -0.00000 0.00000 0.00000 0.00000 3.00434 D53 -1.11968 -0.00000 0.00000 -0.00000 -0.00000 -1.11968 D54 0.92743 -0.00000 0.00000 0.00000 0.00000 0.92743 D55 1.04283 0.00000 0.00000 0.00000 0.00000 1.04283 D56 3.13767 -0.00000 0.00000 0.00000 0.00000 3.13767 D57 -1.05155 -0.00000 0.00000 0.00000 0.00000 -1.05155 D58 -1.08503 0.00000 0.00000 0.00000 0.00000 -1.08503 D59 1.00981 0.00000 0.00000 0.00000 0.00000 1.00981 D60 3.10378 0.00000 0.00000 0.00000 0.00000 3.10378 D61 -3.11273 0.00000 0.00000 0.00000 0.00000 -3.11273 D62 -1.01789 0.00000 0.00000 0.00000 0.00000 -1.01789 D63 1.07608 0.00000 0.00000 0.00000 0.00000 1.07608 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000006 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-5.463374D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000105 0.000365 -0.000125 2 14 0 0.000014 0.000323 1.885470 3 6 0 1.875101 0.000168 2.097690 4 6 0 2.407877 0.260408 0.665468 5 6 0 1.454739 -0.397036 -0.353168 6 1 0 1.718641 -0.118336 -1.376972 7 1 0 1.557549 -1.485607 -0.287694 8 1 0 2.435005 1.339916 0.478920 9 1 0 3.431482 -0.102438 0.540059 10 1 0 2.186991 -0.989585 2.447017 11 1 0 2.254849 0.725272 2.820020 12 9 0 -0.617872 -1.402066 2.441031 13 6 0 -0.951739 1.374580 2.732881 14 6 0 -2.464346 1.378864 2.453388 15 1 0 -2.929728 0.446601 2.779999 16 1 0 -2.963935 2.198189 2.976323 17 1 0 -2.675698 1.495131 1.387310 18 1 0 -0.770929 1.295630 3.810764 19 1 0 -0.506922 2.328631 2.425789 20 1 0 -0.738539 -0.666188 -0.448698 21 1 0 -0.213445 1.009785 -0.369607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Si 1.885595 0.000000 3 C 2.813616 1.887058 0.000000 4 C 2.511574 2.711799 1.550108 0.000000 5 C 1.548718 2.699189 2.518170 1.542182 0.000000 6 H 2.205258 3.689348 3.480200 2.188619 1.093386 7 H 2.171736 3.058847 2.828148 2.163365 1.095373 8 H 2.820039 3.114815 2.174587 1.095843 2.161086 9 H 3.475157 3.687231 2.204329 1.093231 2.189099 10 H 3.427969 2.465385 1.094950 2.187508 2.954377 11 H 3.682740 2.546216 1.091671 2.209436 3.459605 12 F 2.882352 1.630069 2.880808 3.882216 3.621236 13 C 3.203716 1.874172 3.206789 4.099096 4.295749 14 C 3.740789 2.880273 4.567069 5.309064 5.137101 15 H 4.063513 3.095599 4.873523 5.744209 5.454541 16 H 4.740802 3.847800 5.386980 6.160471 6.111087 17 H 3.364405 3.105164 4.842450 5.280940 4.865189 18 H 4.098180 2.445185 3.407978 4.590139 5.015680 19 H 3.400435 2.443347 3.347151 3.984008 4.358896 20 H 1.091378 2.537329 3.709345 3.464085 2.211796 21 H 1.095924 2.479909 3.386577 2.916209 2.182259 6 7 8 9 10 6 H 0.000000 7 H 1.755535 0.000000 8 H 2.466579 3.056338 0.000000 9 H 2.570814 2.471833 1.754164 0.000000 10 H 3.949850 2.849716 3.059655 2.443825 0.000000 11 H 4.314386 3.877125 2.427136 2.695885 1.756266 12 F 4.656651 3.490756 4.548450 4.658326 2.835036 13 C 5.123536 4.858093 4.068362 5.118855 3.939875 14 C 5.866059 5.647509 5.282393 6.373059 5.219629 15 H 6.261541 5.768867 5.905365 6.766371 5.324877 16 H 6.800293 6.683410 6.010175 7.220085 6.080633 17 H 5.436428 5.441582 5.193124 6.369279 5.562601 18 H 5.925357 5.473066 4.623976 5.505667 3.978857 19 H 5.040016 5.115998 3.663712 4.997710 4.274128 20 H 2.683201 2.443233 3.867339 4.322561 4.128980 21 H 2.453650 3.061063 2.800584 3.917911 4.206297 11 12 13 14 15 11 H 0.000000 12 F 3.594680 0.000000 13 C 3.272827 2.811834 0.000000 14 C 4.778326 3.338142 1.538218 0.000000 15 H 5.192215 2.979454 2.185362 1.091957 0.000000 16 H 5.424907 4.330402 2.187813 1.092860 1.762888 17 H 5.191881 3.706579 2.190235 1.093028 1.761684 18 H 3.234534 3.029383 1.095790 2.171879 2.538452 19 H 3.217694 3.732378 1.096531 2.175851 3.088283 20 H 4.645541 2.984395 3.785847 3.947499 4.057597 21 H 4.043159 3.725624 3.209920 3.629335 4.197069 16 17 18 19 20 16 H 0.000000 17 H 1.761345 0.000000 18 H 2.513996 3.088863 0.000000 19 H 2.521312 2.544946 1.747840 0.000000 20 H 4.988769 3.434357 4.689648 4.157555 0.000000 21 H 4.491408 3.063496 4.227055 3.104790 1.758086 21 21 H 0.000000 Stoichiometry C6H13FSi Framework group C1[X(C6H13FSi)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.659465 1.389393 0.250226 2 14 0 0.260387 -0.254775 0.172437 3 6 0 -1.206097 -1.291050 -0.407690 4 6 0 -2.286523 -0.236346 -0.758564 5 6 0 -2.147778 0.964086 0.199578 6 1 0 -2.799298 1.788096 -0.103773 7 1 0 -2.470829 0.660847 1.201340 8 1 0 -2.133564 0.111823 -1.786306 9 1 0 -3.294372 -0.658147 -0.720115 10 1 0 -1.541333 -1.918609 0.424598 11 1 0 -0.992580 -1.960420 -1.243213 12 9 0 0.702298 -0.715709 1.672230 13 6 0 1.810112 -0.309824 -0.880105 14 6 0 2.941305 0.621321 -0.411610 15 1 0 3.259982 0.376947 0.603819 16 1 0 3.817081 0.542259 -1.060538 17 1 0 2.626957 1.668169 -0.413804 18 1 0 2.165008 -1.346263 -0.904598 19 1 0 1.523557 -0.069143 -1.910803 20 1 0 -0.424486 1.993704 1.128121 21 1 0 -0.411541 1.993489 -0.629917 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7071199 1.1096083 1.0815027 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 318 symmetry adapted cartesian basis functions of A symmetry. There are 302 symmetry adapted basis functions of A symmetry. 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9386464364 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000002 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) = -626.034857418 A.U. after 2 cycles NFock= 2 Conv=0.48D-08 -V/T= 2.0032 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 0.000000186 -0.000000508 0.000000126 2 14 0.000000023 0.000000116 0.000000071 3 6 0.000000029 0.000000574 0.000000310 4 6 0.000000112 0.000000261 0.000000297 5 6 0.000000410 -0.000000195 0.000000367 6 1 0.000000417 -0.000000420 0.000000301 7 1 0.000000599 -0.000000160 0.000000666 8 1 -0.000000099 0.000000236 -0.000000003 9 1 0.000000202 0.000000472 0.000000507 10 1 0.000000171 0.000000731 0.000000598 11 1 -0.000000234 0.000000823 0.000000122 12 9 0.000000319 0.000000111 0.000000404 13 6 -0.000000316 0.000000131 -0.000000378 14 6 -0.000000352 -0.000000280 -0.000000574 15 1 -0.000000167 -0.000000310 -0.000000353 16 1 -0.000000568 -0.000000268 -0.000000839 17 1 -0.000000238 -0.000000629 -0.000000630 18 1 -0.000000499 0.000000402 -0.000000365 19 1 -0.000000530 0.000000120 -0.000000574 20 1 0.000000429 -0.000000680 0.000000149 21 1 0.000000105 -0.000000530 -0.000000204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000839 RMS 0.000000403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000030 RMS 0.000000010 Search for a local minimum. Step number 11 out of a maximum of 50 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 11 Trust test= 0.00D+00 RLast= 1.01D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00095 0.00221 0.00469 0.00944 0.01532 Eigenvalues --- 0.02261 0.03214 0.03611 0.04255 0.04428 Eigenvalues --- 0.04783 0.04917 0.05148 0.05360 0.05385 Eigenvalues --- 0.05417 0.05840 0.05940 0.06188 0.06827 Eigenvalues --- 0.07082 0.07596 0.07684 0.08019 0.08500 Eigenvalues --- 0.09669 0.10044 0.11478 0.12376 0.13185 Eigenvalues --- 0.15982 0.16022 0.16215 0.18807 0.19366 Eigenvalues --- 0.20051 0.20360 0.20714 0.21050 0.26769 Eigenvalues --- 0.26909 0.27162 0.28693 0.34040 0.34103 Eigenvalues --- 0.34181 0.34218 0.34282 0.34321 0.34435 Eigenvalues --- 0.34470 0.34508 0.34575 0.34601 0.34655 Eigenvalues --- 0.34943 0.45137 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.36322663D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.50634430D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000352 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.56326 0.00000 0.00000 -0.00000 -0.00000 3.56326 R2 2.92665 0.00000 0.00000 -0.00000 -0.00000 2.92665 R3 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R4 2.07100 0.00000 0.00000 0.00000 0.00000 2.07100 R5 3.56602 0.00000 0.00000 0.00000 0.00000 3.56602 R6 3.08038 -0.00000 0.00000 0.00000 0.00000 3.08038 R7 3.54167 0.00000 0.00000 -0.00000 -0.00000 3.54167 R8 2.92928 -0.00000 0.00000 0.00000 0.00000 2.92928 R9 2.06916 -0.00000 0.00000 -0.00000 -0.00000 2.06916 R10 2.06296 -0.00000 0.00000 -0.00000 -0.00000 2.06296 R11 2.91430 -0.00000 0.00000 0.00000 0.00000 2.91430 R12 2.07084 -0.00000 0.00000 -0.00000 -0.00000 2.07084 R13 2.06591 -0.00000 0.00000 -0.00000 -0.00000 2.06591 R14 2.06620 0.00000 0.00000 0.00000 0.00000 2.06620 R15 2.06996 0.00000 0.00000 0.00000 0.00000 2.06996 R16 2.90681 0.00000 0.00000 0.00000 0.00000 2.90681 R17 2.07074 -0.00000 0.00000 -0.00000 -0.00000 2.07074 R18 2.07214 -0.00000 0.00000 -0.00000 -0.00000 2.07214 R19 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R20 2.06521 -0.00000 0.00000 -0.00000 -0.00000 2.06521 R21 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 A1 1.80082 -0.00000 0.00000 -0.00000 -0.00000 1.80082 A2 1.99431 0.00000 0.00000 0.00000 0.00000 1.99431 A3 1.91469 -0.00000 0.00000 -0.00000 -0.00000 1.91469 A4 1.96630 -0.00000 0.00000 0.00000 0.00000 1.96630 A5 1.92039 -0.00000 0.00000 -0.00000 -0.00000 1.92039 A6 1.86720 0.00000 0.00000 0.00000 0.00000 1.86720 A7 1.68345 -0.00000 0.00000 -0.00000 -0.00000 1.68345 A8 1.91863 0.00000 0.00000 -0.00000 -0.00000 1.91863 A9 2.03998 0.00000 0.00000 0.00000 0.00000 2.03998 A10 1.91585 -0.00000 0.00000 -0.00000 -0.00000 1.91585 A11 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 A12 1.85902 -0.00000 0.00000 -0.00000 -0.00000 1.85902 A13 1.81069 0.00000 0.00000 0.00000 0.00000 1.81069 A14 1.89546 -0.00000 0.00000 -0.00000 -0.00000 1.89546 A15 2.00425 0.00000 0.00000 -0.00000 -0.00000 2.00425 A16 1.92690 -0.00000 0.00000 0.00000 0.00000 1.92690 A17 1.96090 -0.00000 0.00000 -0.00000 -0.00000 1.96090 A18 1.86525 0.00000 0.00000 -0.00000 -0.00000 1.86525 A19 1.90317 0.00000 0.00000 0.00000 0.00000 1.90317 A20 1.90835 -0.00000 0.00000 -0.00000 -0.00000 1.90835 A21 1.95205 0.00000 0.00000 -0.00000 -0.00000 1.95205 A22 1.89949 -0.00000 0.00000 -0.00000 -0.00000 1.89949 A23 1.94059 -0.00000 0.00000 -0.00000 -0.00000 1.94059 A24 1.85902 0.00000 0.00000 -0.00000 -0.00000 1.85902 A25 1.89709 0.00000 0.00000 -0.00000 -0.00000 1.89709 A26 1.95492 -0.00000 0.00000 0.00000 0.00000 1.95492 A27 1.90661 -0.00000 0.00000 0.00000 0.00000 1.90661 A28 1.93976 0.00000 0.00000 -0.00000 -0.00000 1.93976 A29 1.90305 0.00000 0.00000 0.00000 0.00000 1.90305 A30 1.86150 -0.00000 0.00000 0.00000 0.00000 1.86150 A31 2.00342 0.00000 0.00000 -0.00000 -0.00000 2.00342 A32 1.88403 -0.00000 0.00000 -0.00000 -0.00000 1.88403 A33 1.88110 0.00000 0.00000 0.00000 0.00000 1.88110 A34 1.91898 -0.00000 0.00000 -0.00000 -0.00000 1.91898 A35 1.92367 -0.00000 0.00000 0.00000 0.00000 1.92367 A36 1.84547 0.00000 0.00000 0.00000 0.00000 1.84547 A37 1.94161 -0.00000 0.00000 -0.00000 -0.00000 1.94161 A38 1.94408 0.00000 0.00000 0.00000 0.00000 1.94408 A39 1.94729 0.00000 0.00000 0.00000 0.00000 1.94729 A40 1.87771 -0.00000 0.00000 -0.00000 -0.00000 1.87771 A41 1.87563 0.00000 0.00000 0.00000 0.00000 1.87563 A42 1.87398 0.00000 0.00000 0.00000 0.00000 1.87398 D1 0.26662 0.00000 0.00000 0.00000 0.00000 0.26662 D2 -1.71909 0.00000 0.00000 0.00000 0.00000 -1.71909 D3 2.44318 0.00000 0.00000 0.00000 0.00000 2.44318 D4 2.40738 0.00000 0.00000 0.00000 0.00000 2.40738 D5 0.42167 0.00000 0.00000 0.00001 0.00001 0.42168 D6 -1.69924 0.00000 0.00000 0.00001 0.00001 -1.69924 D7 -1.77938 0.00000 0.00000 0.00000 0.00000 -1.77937 D8 2.51810 0.00000 0.00000 0.00001 0.00001 2.51810 D9 0.39719 0.00000 0.00000 0.00001 0.00001 0.39719 D10 -0.65118 0.00000 0.00000 -0.00000 -0.00000 -0.65118 D11 -2.80127 0.00000 0.00000 -0.00000 -0.00000 -2.80128 D12 1.42349 0.00000 0.00000 -0.00000 -0.00000 1.42349 D13 -2.81053 -0.00000 0.00000 -0.00000 -0.00000 -2.81053 D14 1.32256 -0.00000 0.00000 -0.00000 -0.00000 1.32255 D15 -0.73586 -0.00000 0.00000 -0.00000 -0.00000 -0.73586 D16 1.39079 -0.00000 0.00000 -0.00000 -0.00000 1.39079 D17 -0.75930 -0.00000 0.00000 -0.00000 -0.00000 -0.75931 D18 -2.81772 -0.00000 0.00000 -0.00000 -0.00000 -2.81772 D19 0.17371 -0.00000 0.00000 -0.00000 -0.00000 0.17371 D20 -1.87622 -0.00000 0.00000 -0.00000 -0.00000 -1.87622 D21 2.32042 -0.00000 0.00000 -0.00000 -0.00000 2.32041 D22 2.16169 -0.00000 0.00000 -0.00000 -0.00000 2.16168 D23 0.11175 -0.00000 0.00000 -0.00001 -0.00001 0.11175 D24 -1.97480 -0.00000 0.00000 -0.00000 -0.00000 -1.97480 D25 -2.00149 -0.00000 0.00000 -0.00001 -0.00001 -2.00149 D26 2.23176 -0.00000 0.00000 -0.00001 -0.00001 2.23176 D27 0.14521 -0.00000 0.00000 -0.00001 -0.00001 0.14521 D28 1.09456 -0.00000 0.00000 0.00000 0.00000 1.09456 D29 -3.04190 -0.00000 0.00000 0.00000 0.00000 -3.04190 D30 -1.05602 -0.00000 0.00000 0.00000 0.00000 -1.05602 D31 3.07645 -0.00000 0.00000 0.00000 0.00000 3.07645 D32 -1.06001 -0.00000 0.00000 0.00000 0.00000 -1.06001 D33 0.92587 -0.00000 0.00000 0.00000 0.00000 0.92587 D34 -1.05727 -0.00000 0.00000 0.00000 0.00000 -1.05727 D35 1.08945 -0.00000 0.00000 0.00000 0.00000 1.08945 D36 3.07533 -0.00000 0.00000 0.00000 0.00000 3.07533 D37 -0.58424 0.00000 0.00000 0.00000 0.00000 -0.58424 D38 1.49072 0.00000 0.00000 0.00000 0.00000 1.49072 D39 -2.73775 0.00000 0.00000 0.00000 0.00000 -2.73775 D40 1.44367 -0.00000 0.00000 0.00000 0.00000 1.44367 D41 -2.76455 -0.00000 0.00000 0.00000 0.00000 -2.76455 D42 -0.70984 -0.00000 0.00000 0.00000 0.00000 -0.70984 D43 -2.75923 0.00000 0.00000 0.00000 0.00000 -2.75922 D44 -0.68426 -0.00000 0.00000 0.00000 0.00000 -0.68426 D45 1.37045 -0.00000 0.00000 0.00000 0.00000 1.37045 D46 0.84402 -0.00000 0.00000 -0.00000 -0.00000 0.84402 D47 3.00319 -0.00000 0.00000 -0.00000 -0.00000 3.00319 D48 -1.23288 -0.00000 0.00000 -0.00000 -0.00000 -1.23288 D49 -1.23646 -0.00000 0.00000 -0.00000 -0.00000 -1.23646 D50 0.92272 -0.00000 0.00000 -0.00000 -0.00000 0.92271 D51 2.96982 -0.00000 0.00000 -0.00000 -0.00000 2.96982 D52 3.00434 -0.00000 0.00000 -0.00000 -0.00000 3.00434 D53 -1.11968 -0.00000 0.00000 -0.00000 -0.00000 -1.11968 D54 0.92743 0.00000 0.00000 -0.00000 -0.00000 0.92743 D55 1.04283 -0.00000 0.00000 -0.00000 -0.00000 1.04283 D56 3.13767 -0.00000 0.00000 -0.00000 -0.00000 3.13767 D57 -1.05155 -0.00000 0.00000 -0.00000 -0.00000 -1.05155 D58 -1.08503 0.00000 0.00000 0.00000 0.00000 -1.08503 D59 1.00981 0.00000 0.00000 0.00000 0.00000 1.00981 D60 3.10378 0.00000 0.00000 0.00000 0.00000 3.10378 D61 -3.11273 0.00000 0.00000 0.00000 0.00000 -3.11273 D62 -1.01789 0.00000 0.00000 0.00000 0.00000 -1.01789 D63 1.07608 0.00000 0.00000 0.00000 0.00000 1.07608 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-5.201064D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000106 0.000368 -0.000126 2 14 0 0.000014 0.000325 1.885469 3 6 0 1.875101 0.000170 2.097690 4 6 0 2.407879 0.260406 0.665468 5 6 0 1.454739 -0.397038 -0.353168 6 1 0 1.718642 -0.118341 -1.376972 7 1 0 1.557545 -1.485609 -0.287692 8 1 0 2.435010 1.339912 0.478917 9 1 0 3.431483 -0.102445 0.540059 10 1 0 2.186990 -0.989581 2.447020 11 1 0 2.254849 0.725277 2.820017 12 9 0 -0.617870 -1.402065 2.441028 13 6 0 -0.951740 1.374581 2.732881 14 6 0 -2.464348 1.378862 2.453389 15 1 0 -2.929727 0.446597 2.780001 16 1 0 -2.963937 2.198185 2.976326 17 1 0 -2.675700 1.495129 1.387312 18 1 0 -0.770929 1.295630 3.810764 19 1 0 -0.506925 2.328632 2.425790 20 1 0 -0.738540 -0.666181 -0.448701 21 1 0 -0.213439 1.009790 -0.369607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Si 1.885595 0.000000 3 C 2.813616 1.887058 0.000000 4 C 2.511574 2.711800 1.550108 0.000000 5 C 1.548718 2.699188 2.518170 1.542182 0.000000 6 H 2.205258 3.689348 3.480201 2.188619 1.093386 7 H 2.171736 3.058845 2.828149 2.163365 1.095373 8 H 2.820039 3.114817 2.174587 1.095843 2.161086 9 H 3.475157 3.687230 2.204329 1.093231 2.189099 10 H 3.427971 2.465384 1.094950 2.187508 2.954379 11 H 3.682738 2.546216 1.091671 2.209436 3.459605 12 F 2.882351 1.630069 2.880807 3.882214 3.621232 13 C 3.203717 1.874172 3.206790 4.099100 4.295751 14 C 3.740791 2.880273 4.567070 5.309067 5.137103 15 H 4.063515 3.095598 4.873522 5.744211 5.454541 16 H 4.740804 3.847800 5.386981 6.160476 6.111089 17 H 3.364407 3.105164 4.842451 5.280945 4.865192 18 H 4.098180 2.445185 3.407978 4.590141 5.015681 19 H 3.400436 2.443347 3.347153 3.984015 4.358900 20 H 1.091378 2.537330 3.709346 3.464085 2.211796 21 H 1.095924 2.479909 3.386574 2.916207 2.182258 6 7 8 9 10 6 H 0.000000 7 H 1.755535 0.000000 8 H 2.466578 3.056338 0.000000 9 H 2.570814 2.471833 1.754164 0.000000 10 H 3.949852 2.849719 3.059654 2.443824 0.000000 11 H 4.314386 3.877126 2.427135 2.695886 1.756266 12 F 4.656648 3.490749 4.548450 4.658321 2.835035 13 C 5.123539 4.858092 4.068370 5.118859 3.939874 14 C 5.866062 5.647508 5.282401 6.373062 5.219627 15 H 6.261543 5.768863 5.905371 6.766371 5.324874 16 H 6.800298 6.683409 6.010184 7.220090 6.080631 17 H 5.436432 5.441581 5.193133 6.369283 5.562601 18 H 5.925359 5.473064 4.623982 5.505669 3.978853 19 H 5.040022 5.116000 3.663722 4.997717 4.274128 20 H 2.683201 2.443234 3.867339 4.322562 4.128985 21 H 2.453650 3.061063 2.800581 3.917909 4.206297 11 12 13 14 15 11 H 0.000000 12 F 3.594681 0.000000 13 C 3.272827 2.811834 0.000000 14 C 4.778326 3.338141 1.538218 0.000000 15 H 5.192215 2.979453 2.185362 1.091957 0.000000 16 H 5.424907 4.330401 2.187813 1.092860 1.762888 17 H 5.191881 3.706578 2.190235 1.093028 1.761684 18 H 3.234535 3.029383 1.095790 2.171879 2.538452 19 H 3.217694 3.732378 1.096531 2.175851 3.088283 20 H 4.645541 2.984396 3.785846 3.947498 4.057597 21 H 4.043154 3.725625 3.209922 3.629341 4.197075 16 17 18 19 20 16 H 0.000000 17 H 1.761345 0.000000 18 H 2.513996 3.088863 0.000000 19 H 2.521313 2.544946 1.747840 0.000000 20 H 4.988767 3.434355 4.689647 4.157553 0.000000 21 H 4.491414 3.063503 4.227056 3.104791 1.758086 21 21 H 0.000000 Stoichiometry C6H13FSi Framework group C1[X(C6H13FSi)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.659465 1.389396 0.250213 2 14 0 0.260387 -0.254773 0.172437 3 6 0 -1.206097 -1.291053 -0.407683 4 6 0 -2.286525 -0.236352 -0.758560 5 6 0 -2.147778 0.964087 0.199574 6 1 0 -2.799299 1.788094 -0.103781 7 1 0 -2.470825 0.660854 1.201339 8 1 0 -2.133571 0.111810 -1.786305 9 1 0 -3.294373 -0.658154 -0.720105 10 1 0 -1.541329 -1.918608 0.424608 11 1 0 -0.992580 -1.960426 -1.243204 12 9 0 0.702296 -0.715697 1.672234 13 6 0 1.810114 -0.309830 -0.880102 14 6 0 2.941307 0.621316 -0.411611 15 1 0 3.259982 0.376948 0.603820 16 1 0 3.817085 0.542249 -1.060537 17 1 0 2.626960 1.668165 -0.413812 18 1 0 2.165009 -1.346269 -0.904588 19 1 0 1.523561 -0.069155 -1.910802 20 1 0 -0.424484 1.993714 1.128102 21 1 0 -0.411544 1.993483 -0.629936 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7071237 1.1096076 1.0815024 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 318 symmetry adapted cartesian basis functions of A symmetry. There are 302 symmetry adapted basis functions of A symmetry. 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9386471195 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 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) = -626.034857418 A.U. after 2 cycles NFock= 2 Conv=0.58D-08 -V/T= 2.0032 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 0.000000188 -0.000000499 0.000000124 2 14 0.000000003 0.000000080 0.000000072 3 6 -0.000000025 0.000000597 0.000000292 4 6 0.000000109 0.000000258 0.000000258 5 6 0.000000396 -0.000000174 0.000000337 6 1 0.000000421 -0.000000418 0.000000316 7 1 0.000000609 -0.000000173 0.000000664 8 1 -0.000000104 0.000000257 0.000000002 9 1 0.000000231 0.000000473 0.000000504 10 1 0.000000198 0.000000678 0.000000611 11 1 -0.000000214 0.000000844 0.000000161 12 9 0.000000306 0.000000113 0.000000414 13 6 -0.000000340 0.000000131 -0.000000374 14 6 -0.000000336 -0.000000280 -0.000000602 15 1 -0.000000168 -0.000000299 -0.000000367 16 1 -0.000000562 -0.000000266 -0.000000841 17 1 -0.000000228 -0.000000624 -0.000000610 18 1 -0.000000498 0.000000402 -0.000000359 19 1 -0.000000525 0.000000119 -0.000000568 20 1 0.000000448 -0.000000679 0.000000168 21 1 0.000000091 -0.000000542 -0.000000203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000844 RMS 0.000000402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000040 RMS 0.000000012 Search for a local minimum. Step number 12 out of a maximum of 50 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 12 Trust test= 0.00D+00 RLast= 2.47D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00097 0.00218 0.00469 0.00941 0.01512 Eigenvalues --- 0.02255 0.03210 0.03605 0.04244 0.04434 Eigenvalues --- 0.04780 0.04916 0.05147 0.05359 0.05385 Eigenvalues --- 0.05415 0.05839 0.05932 0.06191 0.06815 Eigenvalues --- 0.07083 0.07595 0.07684 0.08018 0.08494 Eigenvalues --- 0.09671 0.10045 0.11476 0.12372 0.13136 Eigenvalues --- 0.15982 0.16023 0.16202 0.18797 0.19360 Eigenvalues --- 0.20053 0.20352 0.20712 0.21049 0.26764 Eigenvalues --- 0.26888 0.27157 0.28671 0.34039 0.34102 Eigenvalues --- 0.34177 0.34218 0.34282 0.34323 0.34436 Eigenvalues --- 0.34468 0.34506 0.34577 0.34600 0.34651 Eigenvalues --- 0.34939 0.45055 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.92180071D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.74242325D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000569 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.56326 -0.00000 0.00000 0.00000 0.00000 3.56326 R2 2.92665 0.00000 0.00000 0.00000 0.00000 2.92665 R3 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R4 2.07100 0.00000 0.00000 0.00000 0.00000 2.07100 R5 3.56602 0.00000 0.00000 -0.00000 -0.00000 3.56602 R6 3.08038 -0.00000 0.00000 -0.00000 -0.00000 3.08038 R7 3.54167 0.00000 0.00000 0.00000 0.00000 3.54167 R8 2.92928 0.00000 0.00000 -0.00000 -0.00000 2.92928 R9 2.06916 0.00000 0.00000 0.00000 0.00000 2.06916 R10 2.06296 0.00000 0.00000 0.00000 0.00000 2.06296 R11 2.91430 -0.00000 0.00000 -0.00000 -0.00000 2.91430 R12 2.07084 0.00000 0.00000 0.00000 0.00000 2.07084 R13 2.06591 0.00000 0.00000 0.00000 0.00000 2.06591 R14 2.06620 -0.00000 0.00000 -0.00000 -0.00000 2.06620 R15 2.06996 0.00000 0.00000 0.00000 0.00000 2.06996 R16 2.90681 0.00000 0.00000 -0.00000 -0.00000 2.90681 R17 2.07074 -0.00000 0.00000 -0.00000 -0.00000 2.07074 R18 2.07214 -0.00000 0.00000 -0.00000 -0.00000 2.07214 R19 2.06350 -0.00000 0.00000 0.00000 0.00000 2.06350 R20 2.06521 -0.00000 0.00000 -0.00000 -0.00000 2.06521 R21 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 A1 1.80082 0.00000 0.00000 0.00000 0.00000 1.80082 A2 1.99431 0.00000 0.00000 0.00000 0.00000 1.99431 A3 1.91469 -0.00000 0.00000 -0.00000 -0.00000 1.91469 A4 1.96630 -0.00000 0.00000 -0.00000 -0.00000 1.96630 A5 1.92039 -0.00000 0.00000 -0.00000 -0.00000 1.92039 A6 1.86720 0.00000 0.00000 -0.00000 -0.00000 1.86720 A7 1.68345 -0.00000 0.00000 -0.00000 -0.00000 1.68345 A8 1.91863 0.00000 0.00000 0.00000 0.00000 1.91863 A9 2.03998 0.00000 0.00000 -0.00000 -0.00000 2.03998 A10 1.91585 0.00000 0.00000 0.00000 0.00000 1.91585 A11 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 A12 1.85902 0.00000 0.00000 0.00000 0.00000 1.85902 A13 1.81069 -0.00000 0.00000 -0.00000 -0.00000 1.81069 A14 1.89546 0.00000 0.00000 0.00000 0.00000 1.89546 A15 2.00425 0.00000 0.00000 0.00000 0.00000 2.00425 A16 1.92690 -0.00000 0.00000 -0.00000 -0.00000 1.92690 A17 1.96090 -0.00000 0.00000 0.00000 0.00000 1.96090 A18 1.86525 -0.00000 0.00000 0.00000 0.00000 1.86525 A19 1.90317 0.00000 0.00000 -0.00000 -0.00000 1.90317 A20 1.90835 -0.00000 0.00000 0.00000 0.00000 1.90835 A21 1.95205 0.00000 0.00000 0.00000 0.00000 1.95205 A22 1.89949 0.00000 0.00000 0.00000 0.00000 1.89949 A23 1.94059 0.00000 0.00000 0.00000 0.00000 1.94059 A24 1.85902 0.00000 0.00000 0.00000 0.00000 1.85902 A25 1.89709 -0.00000 0.00000 0.00000 0.00000 1.89709 A26 1.95492 0.00000 0.00000 -0.00000 -0.00000 1.95492 A27 1.90661 0.00000 0.00000 0.00000 0.00000 1.90661 A28 1.93976 0.00000 0.00000 0.00000 0.00000 1.93976 A29 1.90305 0.00000 0.00000 -0.00000 -0.00000 1.90305 A30 1.86150 -0.00000 0.00000 0.00000 0.00000 1.86150 A31 2.00342 0.00000 0.00000 0.00000 0.00000 2.00342 A32 1.88403 -0.00000 0.00000 -0.00000 -0.00000 1.88403 A33 1.88110 0.00000 0.00000 -0.00000 -0.00000 1.88110 A34 1.91898 0.00000 0.00000 0.00000 0.00000 1.91898 A35 1.92367 -0.00000 0.00000 -0.00000 -0.00000 1.92367 A36 1.84547 0.00000 0.00000 -0.00000 -0.00000 1.84547 A37 1.94161 0.00000 0.00000 0.00000 0.00000 1.94161 A38 1.94408 -0.00000 0.00000 -0.00000 -0.00000 1.94408 A39 1.94729 -0.00000 0.00000 -0.00000 -0.00000 1.94729 A40 1.87771 -0.00000 0.00000 -0.00000 -0.00000 1.87771 A41 1.87563 0.00000 0.00000 0.00000 0.00000 1.87563 A42 1.87398 0.00000 0.00000 -0.00000 -0.00000 1.87398 D1 0.26662 -0.00000 0.00000 -0.00000 -0.00000 0.26662 D2 -1.71909 -0.00000 0.00000 -0.00001 -0.00001 -1.71909 D3 2.44318 -0.00000 0.00000 -0.00001 -0.00001 2.44318 D4 2.40738 0.00000 0.00000 -0.00000 -0.00000 2.40738 D5 0.42168 0.00000 0.00000 -0.00000 -0.00000 0.42167 D6 -1.69924 -0.00000 0.00000 -0.00001 -0.00001 -1.69924 D7 -1.77937 0.00000 0.00000 -0.00000 -0.00000 -1.77938 D8 2.51810 0.00000 0.00000 -0.00001 -0.00001 2.51810 D9 0.39719 0.00000 0.00000 -0.00001 -0.00001 0.39719 D10 -0.65118 0.00000 0.00000 0.00000 0.00000 -0.65118 D11 -2.80128 0.00000 0.00000 0.00000 0.00000 -2.80127 D12 1.42349 0.00000 0.00000 0.00000 0.00000 1.42349 D13 -2.81053 -0.00000 0.00000 0.00000 0.00000 -2.81053 D14 1.32255 -0.00000 0.00000 0.00000 0.00000 1.32256 D15 -0.73586 -0.00000 0.00000 0.00000 0.00000 -0.73586 D16 1.39079 -0.00000 0.00000 0.00000 0.00000 1.39079 D17 -0.75931 -0.00000 0.00000 0.00000 0.00000 -0.75930 D18 -2.81772 -0.00000 0.00000 0.00000 0.00000 -2.81772 D19 0.17371 0.00000 0.00000 0.00000 0.00000 0.17372 D20 -1.87622 0.00000 0.00000 0.00001 0.00001 -1.87622 D21 2.32041 -0.00000 0.00000 0.00000 0.00000 2.32042 D22 2.16168 0.00000 0.00000 0.00001 0.00001 2.16169 D23 0.11175 0.00000 0.00000 0.00001 0.00001 0.11175 D24 -1.97480 -0.00000 0.00000 0.00001 0.00001 -1.97480 D25 -2.00149 -0.00000 0.00000 0.00001 0.00001 -2.00148 D26 2.23176 -0.00000 0.00000 0.00001 0.00001 2.23177 D27 0.14521 -0.00000 0.00000 0.00001 0.00001 0.14522 D28 1.09456 -0.00000 0.00000 -0.00001 -0.00001 1.09456 D29 -3.04190 -0.00000 0.00000 -0.00001 -0.00001 -3.04191 D30 -1.05602 -0.00000 0.00000 -0.00001 -0.00001 -1.05602 D31 3.07645 -0.00000 0.00000 -0.00001 -0.00001 3.07644 D32 -1.06001 -0.00000 0.00000 -0.00001 -0.00001 -1.06002 D33 0.92587 -0.00000 0.00000 -0.00001 -0.00001 0.92586 D34 -1.05727 -0.00000 0.00000 -0.00001 -0.00001 -1.05728 D35 1.08945 -0.00000 0.00000 -0.00001 -0.00001 1.08944 D36 3.07533 -0.00000 0.00000 -0.00001 -0.00001 3.07533 D37 -0.58424 -0.00000 0.00000 -0.00000 -0.00000 -0.58424 D38 1.49072 -0.00000 0.00000 -0.00000 -0.00000 1.49072 D39 -2.73775 -0.00000 0.00000 -0.00000 -0.00000 -2.73775 D40 1.44367 0.00000 0.00000 -0.00000 -0.00000 1.44367 D41 -2.76455 -0.00000 0.00000 -0.00000 -0.00000 -2.76456 D42 -0.70984 -0.00000 0.00000 -0.00000 -0.00000 -0.70984 D43 -2.75922 -0.00000 0.00000 -0.00000 -0.00000 -2.75923 D44 -0.68426 -0.00000 0.00000 -0.00000 -0.00000 -0.68426 D45 1.37045 -0.00000 0.00000 -0.00000 -0.00000 1.37045 D46 0.84402 -0.00000 0.00000 0.00000 0.00000 0.84402 D47 3.00319 -0.00000 0.00000 0.00000 0.00000 3.00319 D48 -1.23288 -0.00000 0.00000 0.00000 0.00000 -1.23288 D49 -1.23646 0.00000 0.00000 0.00000 0.00000 -1.23646 D50 0.92271 -0.00000 0.00000 0.00000 0.00000 0.92272 D51 2.96982 0.00000 0.00000 0.00000 0.00000 2.96982 D52 3.00434 0.00000 0.00000 0.00000 0.00000 3.00434 D53 -1.11968 -0.00000 0.00000 0.00000 0.00000 -1.11968 D54 0.92743 -0.00000 0.00000 0.00000 0.00000 0.92743 D55 1.04283 -0.00000 0.00000 -0.00000 -0.00000 1.04283 D56 3.13767 -0.00000 0.00000 -0.00000 -0.00000 3.13767 D57 -1.05155 -0.00000 0.00000 -0.00000 -0.00000 -1.05155 D58 -1.08503 0.00000 0.00000 -0.00000 -0.00000 -1.08503 D59 1.00981 0.00000 0.00000 -0.00000 -0.00000 1.00981 D60 3.10378 -0.00000 0.00000 -0.00000 -0.00000 3.10378 D61 -3.11273 0.00000 0.00000 -0.00000 -0.00000 -3.11273 D62 -1.01789 0.00000 0.00000 -0.00000 -0.00000 -1.01789 D63 1.07608 -0.00000 0.00000 -0.00000 -0.00000 1.07608 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-9.725470D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000104 0.000362 -0.000124 2 14 0 0.000014 0.000321 1.885472 3 6 0 1.875101 0.000168 2.097690 4 6 0 2.407876 0.260410 0.665468 5 6 0 1.454738 -0.397036 -0.353168 6 1 0 1.718639 -0.118336 -1.376972 7 1 0 1.557550 -1.485607 -0.287694 8 1 0 2.435002 1.339917 0.478920 9 1 0 3.431482 -0.102435 0.540057 10 1 0 2.186993 -0.989584 2.447016 11 1 0 2.254849 0.725273 2.820019 12 9 0 -0.617869 -1.402068 2.441035 13 6 0 -0.951738 1.374579 2.732883 14 6 0 -2.464345 1.378866 2.453385 15 1 0 -2.929729 0.446603 2.779992 16 1 0 -2.963934 2.198190 2.976322 17 1 0 -2.675693 1.495137 1.387307 18 1 0 -0.770932 1.295626 3.810766 19 1 0 -0.506919 2.328629 2.425794 20 1 0 -0.738540 -0.666191 -0.448697 21 1 0 -0.213447 1.009783 -0.369605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Si 1.885595 0.000000 3 C 2.813616 1.887058 0.000000 4 C 2.511574 2.711799 1.550108 0.000000 5 C 1.548718 2.699189 2.518170 1.542182 0.000000 6 H 2.205258 3.689348 3.480200 2.188619 1.093386 7 H 2.171736 3.058848 2.828148 2.163365 1.095373 8 H 2.820038 3.114814 2.174588 1.095843 2.161086 9 H 3.475157 3.687231 2.204329 1.093231 2.189099 10 H 3.427968 2.465385 1.094950 2.187508 2.954376 11 H 3.682740 2.546216 1.091671 2.209436 3.459605 12 F 2.882352 1.630069 2.880808 3.882217 3.621237 13 C 3.203716 1.874172 3.206789 4.099096 4.295749 14 C 3.740787 2.880273 4.567069 5.309061 5.137098 15 H 4.063508 3.095599 4.873524 5.744207 5.454537 16 H 4.740801 3.847800 5.386980 6.160469 6.111085 17 H 3.364402 3.105165 4.842448 5.280935 4.865186 18 H 4.098180 2.445185 3.407980 4.590141 5.015681 19 H 3.400437 2.443347 3.347148 3.984007 4.358897 20 H 1.091378 2.537330 3.709345 3.464085 2.211796 21 H 1.095924 2.479909 3.386576 2.916208 2.182258 6 7 8 9 10 6 H 0.000000 7 H 1.755535 0.000000 8 H 2.466579 3.056338 0.000000 9 H 2.570814 2.471833 1.754164 0.000000 10 H 3.949849 2.849715 3.059655 2.443825 0.000000 11 H 4.314386 3.877125 2.427136 2.695884 1.756266 12 F 4.656652 3.490757 4.548450 4.658327 2.835036 13 C 5.123535 4.858093 4.068361 5.118855 3.939875 14 C 5.866055 5.647509 5.282388 6.373057 5.219630 15 H 6.261536 5.768865 5.905361 6.766370 5.324880 16 H 6.800290 6.683410 6.010171 7.220083 6.080634 17 H 5.436422 5.441581 5.193117 6.369274 5.562601 18 H 5.925358 5.473066 4.623978 5.505669 3.978859 19 H 5.040017 5.115999 3.663709 4.997707 4.274125 20 H 2.683201 2.443234 3.867339 4.322562 4.128980 21 H 2.453649 3.061063 2.800583 3.917910 4.206297 11 12 13 14 15 11 H 0.000000 12 F 3.594679 0.000000 13 C 3.272827 2.811834 0.000000 14 C 4.778326 3.338146 1.538218 0.000000 15 H 5.192217 2.979458 2.185362 1.091957 0.000000 16 H 5.424906 4.330405 2.187813 1.092860 1.762888 17 H 5.191879 3.706585 2.190235 1.093028 1.761684 18 H 3.234537 3.029380 1.095790 2.171879 2.538453 19 H 3.217690 3.732378 1.096531 2.175851 3.088283 20 H 4.645541 2.984397 3.785848 3.947498 4.057592 21 H 4.043159 3.725624 3.209919 3.629330 4.197061 16 17 18 19 20 16 H 0.000000 17 H 1.761345 0.000000 18 H 2.513996 3.088863 0.000000 19 H 2.521313 2.544945 1.747840 0.000000 20 H 4.988768 3.434357 4.689648 4.157559 0.000000 21 H 4.491405 3.063489 4.227055 3.104793 1.758086 21 21 H 0.000000 Stoichiometry C6H13FSi Framework group C1[X(C6H13FSi)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.659464 1.389391 0.250236 2 14 0 0.260387 -0.254777 0.172436 3 6 0 -1.206098 -1.291047 -0.407699 4 6 0 -2.286522 -0.236339 -0.758567 5 6 0 -2.147777 0.964086 0.199583 6 1 0 -2.799296 1.788099 -0.103763 7 1 0 -2.470830 0.660840 1.201343 8 1 0 -2.133561 0.111836 -1.786307 9 1 0 -3.294371 -0.658140 -0.720123 10 1 0 -1.541335 -1.918610 0.424585 11 1 0 -0.992580 -1.960412 -1.243225 12 9 0 0.702297 -0.715723 1.672227 13 6 0 1.810112 -0.309820 -0.880105 14 6 0 2.941303 0.621326 -0.411608 15 1 0 3.259980 0.376951 0.603821 16 1 0 3.817080 0.542267 -1.060536 17 1 0 2.626953 1.668174 -0.413801 18 1 0 2.165011 -1.346258 -0.904600 19 1 0 1.523557 -0.069137 -1.910803 20 1 0 -0.424485 1.993696 1.128135 21 1 0 -0.411538 1.993492 -0.629903 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7071166 1.1096090 1.0815028 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 318 symmetry adapted cartesian basis functions of A symmetry. There are 302 symmetry adapted basis functions of A symmetry. 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9386429197 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000007 -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) = -626.034857419 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0032 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 0.000000195 -0.000000443 0.000000094 2 14 0.000000071 0.000000139 0.000000069 3 6 0.000000058 0.000000555 0.000000315 4 6 0.000000109 0.000000289 0.000000315 5 6 0.000000387 -0.000000220 0.000000383 6 1 0.000000420 -0.000000423 0.000000310 7 1 0.000000595 -0.000000144 0.000000665 8 1 -0.000000097 0.000000209 -0.000000000 9 1 0.000000181 0.000000475 0.000000508 10 1 0.000000166 0.000000754 0.000000592 11 1 -0.000000246 0.000000811 0.000000102 12 9 0.000000303 0.000000102 0.000000387 13 6 -0.000000343 0.000000117 -0.000000404 14 6 -0.000000322 -0.000000278 -0.000000594 15 1 -0.000000179 -0.000000323 -0.000000353 16 1 -0.000000577 -0.000000258 -0.000000835 17 1 -0.000000234 -0.000000629 -0.000000612 18 1 -0.000000496 0.000000400 -0.000000340 19 1 -0.000000529 0.000000111 -0.000000576 20 1 0.000000439 -0.000000684 0.000000173 21 1 0.000000099 -0.000000563 -0.000000198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000835 RMS 0.000000402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000047 RMS 0.000000013 Search for a local minimum. Step number 13 out of a maximum of 50 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 13 Trust test= 0.00D+00 RLast= 3.49D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00095 0.00218 0.00470 0.00935 0.01498 Eigenvalues --- 0.02247 0.03214 0.03608 0.04246 0.04441 Eigenvalues --- 0.04781 0.04915 0.05149 0.05359 0.05386 Eigenvalues --- 0.05412 0.05839 0.05925 0.06196 0.06810 Eigenvalues --- 0.07083 0.07595 0.07684 0.08019 0.08496 Eigenvalues --- 0.09675 0.10049 0.11479 0.12372 0.13106 Eigenvalues --- 0.15983 0.16023 0.16190 0.18814 0.19357 Eigenvalues --- 0.20060 0.20345 0.20712 0.21048 0.26757 Eigenvalues --- 0.26879 0.27156 0.28656 0.34040 0.34101 Eigenvalues --- 0.34171 0.34216 0.34283 0.34323 0.34436 Eigenvalues --- 0.34467 0.34504 0.34580 0.34601 0.34647 Eigenvalues --- 0.34939 0.44990 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.66281271D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.51960715D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000457 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.56326 -0.00000 0.00000 -0.00000 -0.00000 3.56326 R2 2.92665 -0.00000 0.00000 -0.00000 -0.00000 2.92665 R3 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R4 2.07100 -0.00000 0.00000 -0.00000 -0.00000 2.07100 R5 3.56602 -0.00000 0.00000 0.00000 0.00000 3.56602 R6 3.08038 -0.00000 0.00000 0.00000 0.00000 3.08038 R7 3.54167 -0.00000 0.00000 -0.00000 -0.00000 3.54167 R8 2.92928 -0.00000 0.00000 0.00000 0.00000 2.92928 R9 2.06916 -0.00000 0.00000 -0.00000 -0.00000 2.06916 R10 2.06296 -0.00000 0.00000 -0.00000 -0.00000 2.06296 R11 2.91430 -0.00000 0.00000 -0.00000 -0.00000 2.91430 R12 2.07084 -0.00000 0.00000 -0.00000 -0.00000 2.07084 R13 2.06591 -0.00000 0.00000 -0.00000 -0.00000 2.06591 R14 2.06620 -0.00000 0.00000 0.00000 0.00000 2.06620 R15 2.06996 -0.00000 0.00000 -0.00000 -0.00000 2.06996 R16 2.90681 0.00000 0.00000 0.00000 0.00000 2.90681 R17 2.07074 0.00000 0.00000 0.00000 0.00000 2.07074 R18 2.07214 -0.00000 0.00000 -0.00000 -0.00000 2.07214 R19 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R20 2.06521 0.00000 0.00000 0.00000 0.00000 2.06521 R21 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 A1 1.80082 -0.00000 0.00000 -0.00000 -0.00000 1.80082 A2 1.99431 0.00000 0.00000 0.00000 0.00000 1.99431 A3 1.91469 0.00000 0.00000 0.00000 0.00000 1.91469 A4 1.96630 -0.00000 0.00000 0.00000 0.00000 1.96630 A5 1.92039 0.00000 0.00000 -0.00000 -0.00000 1.92039 A6 1.86720 0.00000 0.00000 0.00000 0.00000 1.86720 A7 1.68345 0.00000 0.00000 0.00000 0.00000 1.68345 A8 1.91863 -0.00000 0.00000 -0.00000 -0.00000 1.91863 A9 2.03998 0.00000 0.00000 0.00000 0.00000 2.03998 A10 1.91585 -0.00000 0.00000 -0.00000 -0.00000 1.91585 A11 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 A12 1.85902 -0.00000 0.00000 -0.00000 -0.00000 1.85902 A13 1.81069 -0.00000 0.00000 0.00000 0.00000 1.81069 A14 1.89546 -0.00000 0.00000 -0.00000 -0.00000 1.89546 A15 2.00425 0.00000 0.00000 -0.00000 -0.00000 2.00425 A16 1.92690 -0.00000 0.00000 0.00000 0.00000 1.92690 A17 1.96090 0.00000 0.00000 -0.00000 -0.00000 1.96090 A18 1.86525 0.00000 0.00000 -0.00000 -0.00000 1.86525 A19 1.90317 0.00000 0.00000 0.00000 0.00000 1.90317 A20 1.90835 0.00000 0.00000 -0.00000 -0.00000 1.90835 A21 1.95205 -0.00000 0.00000 -0.00000 -0.00000 1.95205 A22 1.89949 -0.00000 0.00000 -0.00000 -0.00000 1.89949 A23 1.94059 -0.00000 0.00000 -0.00000 -0.00000 1.94059 A24 1.85902 0.00000 0.00000 0.00000 0.00000 1.85902 A25 1.89709 0.00000 0.00000 -0.00000 -0.00000 1.89709 A26 1.95492 -0.00000 0.00000 0.00000 0.00000 1.95492 A27 1.90661 -0.00000 0.00000 -0.00000 -0.00000 1.90661 A28 1.93976 0.00000 0.00000 -0.00000 -0.00000 1.93976 A29 1.90305 0.00000 0.00000 0.00000 0.00000 1.90305 A30 1.86150 0.00000 0.00000 0.00000 0.00000 1.86150 A31 2.00342 0.00000 0.00000 -0.00000 -0.00000 2.00342 A32 1.88403 -0.00000 0.00000 -0.00000 -0.00000 1.88403 A33 1.88110 0.00000 0.00000 0.00000 0.00000 1.88110 A34 1.91898 -0.00000 0.00000 -0.00000 -0.00000 1.91898 A35 1.92367 -0.00000 0.00000 0.00000 0.00000 1.92367 A36 1.84547 0.00000 0.00000 0.00000 0.00000 1.84547 A37 1.94161 0.00000 0.00000 0.00000 0.00000 1.94161 A38 1.94408 0.00000 0.00000 0.00000 0.00000 1.94408 A39 1.94729 -0.00000 0.00000 -0.00000 -0.00000 1.94729 A40 1.87771 -0.00000 0.00000 0.00000 0.00000 1.87771 A41 1.87563 -0.00000 0.00000 0.00000 0.00000 1.87563 A42 1.87398 -0.00000 0.00000 0.00000 0.00000 1.87398 D1 0.26662 0.00000 0.00000 0.00000 0.00000 0.26662 D2 -1.71909 0.00000 0.00000 0.00001 0.00001 -1.71909 D3 2.44318 0.00000 0.00000 0.00001 0.00001 2.44319 D4 2.40738 -0.00000 0.00000 0.00000 0.00000 2.40739 D5 0.42167 0.00000 0.00000 0.00001 0.00001 0.42168 D6 -1.69924 0.00000 0.00000 0.00001 0.00001 -1.69924 D7 -1.77938 0.00000 0.00000 0.00001 0.00001 -1.77937 D8 2.51810 0.00000 0.00000 0.00001 0.00001 2.51811 D9 0.39719 0.00000 0.00000 0.00001 0.00001 0.39719 D10 -0.65118 -0.00000 0.00000 -0.00000 -0.00000 -0.65118 D11 -2.80127 -0.00000 0.00000 -0.00000 -0.00000 -2.80128 D12 1.42349 0.00000 0.00000 -0.00000 -0.00000 1.42349 D13 -2.81053 -0.00000 0.00000 -0.00000 -0.00000 -2.81054 D14 1.32256 -0.00000 0.00000 -0.00000 -0.00000 1.32255 D15 -0.73586 -0.00000 0.00000 -0.00000 -0.00000 -0.73586 D16 1.39079 -0.00000 0.00000 -0.00000 -0.00000 1.39079 D17 -0.75930 -0.00000 0.00000 -0.00000 -0.00000 -0.75931 D18 -2.81772 -0.00000 0.00000 -0.00000 -0.00000 -2.81772 D19 0.17372 -0.00000 0.00000 -0.00001 -0.00001 0.17371 D20 -1.87622 0.00000 0.00000 -0.00001 -0.00001 -1.87623 D21 2.32042 -0.00000 0.00000 -0.00001 -0.00001 2.32041 D22 2.16169 -0.00000 0.00000 -0.00001 -0.00001 2.16168 D23 0.11175 -0.00000 0.00000 -0.00001 -0.00001 0.11175 D24 -1.97480 -0.00000 0.00000 -0.00001 -0.00001 -1.97480 D25 -2.00148 -0.00000 0.00000 -0.00001 -0.00001 -2.00149 D26 2.23177 -0.00000 0.00000 -0.00001 -0.00001 2.23176 D27 0.14522 -0.00000 0.00000 -0.00001 -0.00001 0.14521 D28 1.09456 -0.00000 0.00000 0.00000 0.00000 1.09456 D29 -3.04191 -0.00000 0.00000 0.00000 0.00000 -3.04190 D30 -1.05602 -0.00000 0.00000 0.00000 0.00000 -1.05602 D31 3.07644 -0.00000 0.00000 0.00000 0.00000 3.07645 D32 -1.06002 -0.00000 0.00000 0.00000 0.00000 -1.06002 D33 0.92586 -0.00000 0.00000 0.00000 0.00000 0.92587 D34 -1.05728 -0.00000 0.00000 0.00000 0.00000 -1.05728 D35 1.08944 -0.00000 0.00000 0.00000 0.00000 1.08945 D36 3.07533 -0.00000 0.00000 0.00000 0.00000 3.07533 D37 -0.58424 0.00000 0.00000 0.00000 0.00000 -0.58424 D38 1.49072 0.00000 0.00000 0.00000 0.00000 1.49072 D39 -2.73775 0.00000 0.00000 0.00000 0.00000 -2.73775 D40 1.44367 -0.00000 0.00000 0.00000 0.00000 1.44367 D41 -2.76456 -0.00000 0.00000 0.00000 0.00000 -2.76455 D42 -0.70984 -0.00000 0.00000 0.00000 0.00000 -0.70984 D43 -2.75923 0.00000 0.00000 0.00000 0.00000 -2.75922 D44 -0.68426 -0.00000 0.00000 0.00000 0.00000 -0.68426 D45 1.37045 0.00000 0.00000 0.00000 0.00000 1.37045 D46 0.84402 0.00000 0.00000 -0.00000 -0.00000 0.84402 D47 3.00319 0.00000 0.00000 -0.00000 -0.00000 3.00319 D48 -1.23288 0.00000 0.00000 -0.00000 -0.00000 -1.23288 D49 -1.23646 -0.00000 0.00000 -0.00000 -0.00000 -1.23646 D50 0.92272 -0.00000 0.00000 -0.00000 -0.00000 0.92271 D51 2.96982 -0.00000 0.00000 -0.00000 -0.00000 2.96982 D52 3.00434 0.00000 0.00000 -0.00000 -0.00000 3.00434 D53 -1.11968 -0.00000 0.00000 -0.00000 -0.00000 -1.11968 D54 0.92743 0.00000 0.00000 -0.00000 -0.00000 0.92743 D55 1.04283 -0.00000 0.00000 -0.00000 -0.00000 1.04283 D56 3.13767 -0.00000 0.00000 -0.00000 -0.00000 3.13767 D57 -1.05155 -0.00000 0.00000 -0.00000 -0.00000 -1.05155 D58 -1.08503 0.00000 0.00000 -0.00000 -0.00000 -1.08503 D59 1.00981 0.00000 0.00000 -0.00000 -0.00000 1.00981 D60 3.10378 0.00000 0.00000 -0.00000 -0.00000 3.10377 D61 -3.11273 0.00000 0.00000 -0.00000 -0.00000 -3.11273 D62 -1.01789 0.00000 0.00000 -0.00000 -0.00000 -1.01789 D63 1.07608 0.00000 0.00000 -0.00000 -0.00000 1.07608 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-7.468242D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000105 0.000367 -0.000125 2 14 0 0.000015 0.000325 1.885470 3 6 0 1.875102 0.000171 2.097689 4 6 0 2.407878 0.260406 0.665467 5 6 0 1.454738 -0.397039 -0.353167 6 1 0 1.718640 -0.118342 -1.376972 7 1 0 1.557545 -1.485609 -0.287691 8 1 0 2.435008 1.339913 0.478916 9 1 0 3.431482 -0.102444 0.540058 10 1 0 2.186992 -0.989580 2.447020 11 1 0 2.254850 0.725279 2.820016 12 9 0 -0.617868 -1.402066 2.441030 13 6 0 -0.951740 1.374579 2.732883 14 6 0 -2.464347 1.378863 2.453387 15 1 0 -2.929729 0.446598 2.779993 16 1 0 -2.963937 2.198185 2.976325 17 1 0 -2.675696 1.495135 1.387309 18 1 0 -0.770932 1.295626 3.810766 19 1 0 -0.506923 2.328631 2.425796 20 1 0 -0.738542 -0.666182 -0.448699 21 1 0 -0.213440 1.009789 -0.369606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Si 1.885595 0.000000 3 C 2.813616 1.887058 0.000000 4 C 2.511574 2.711800 1.550108 0.000000 5 C 1.548718 2.699188 2.518170 1.542182 0.000000 6 H 2.205258 3.689348 3.480201 2.188619 1.093386 7 H 2.171736 3.058845 2.828149 2.163365 1.095373 8 H 2.820038 3.114817 2.174587 1.095843 2.161086 9 H 3.475157 3.687230 2.204329 1.093231 2.189099 10 H 3.427971 2.465384 1.094950 2.187508 2.954379 11 H 3.682738 2.546216 1.091671 2.209436 3.459605 12 F 2.882351 1.630069 2.880807 3.882213 3.621232 13 C 3.203717 1.874172 3.206790 4.099101 4.295751 14 C 3.740788 2.880273 4.567070 5.309066 5.137100 15 H 4.063509 3.095598 4.873523 5.744209 5.454537 16 H 4.740802 3.847800 5.386981 6.160475 6.111088 17 H 3.364404 3.105165 4.842449 5.280941 4.865189 18 H 4.098181 2.445185 3.407980 4.590144 5.015682 19 H 3.400438 2.443348 3.347151 3.984015 4.358902 20 H 1.091378 2.537330 3.709347 3.464085 2.211796 21 H 1.095924 2.479909 3.386573 2.916206 2.182258 6 7 8 9 10 6 H 0.000000 7 H 1.755535 0.000000 8 H 2.466578 3.056338 0.000000 9 H 2.570814 2.471833 1.754164 0.000000 10 H 3.949851 2.849719 3.059654 2.443824 0.000000 11 H 4.314386 3.877126 2.427135 2.695886 1.756266 12 F 4.656647 3.490748 4.548450 4.658321 2.835034 13 C 5.123539 4.858092 4.068370 5.118859 3.939874 14 C 5.866060 5.647506 5.282399 6.373060 5.219628 15 H 6.261538 5.768859 5.905368 6.766370 5.324876 16 H 6.800296 6.683408 6.010183 7.220089 6.080631 17 H 5.436428 5.441580 5.193127 6.369279 5.562601 18 H 5.925361 5.473064 4.623986 5.505672 3.978854 19 H 5.040025 5.116001 3.663723 4.997716 4.274126 20 H 2.683200 2.443235 3.867338 4.322562 4.128986 21 H 2.453650 3.061063 2.800580 3.917908 4.206297 11 12 13 14 15 11 H 0.000000 12 F 3.594681 0.000000 13 C 3.272828 2.811834 0.000000 14 C 4.778326 3.338143 1.538218 0.000000 15 H 5.192217 2.979455 2.185362 1.091957 0.000000 16 H 5.424907 4.330403 2.187814 1.092860 1.762888 17 H 5.191879 3.706583 2.190235 1.093028 1.761684 18 H 3.234538 3.029380 1.095790 2.171879 2.538453 19 H 3.217691 3.732378 1.096531 2.175851 3.088283 20 H 4.645541 2.984397 3.785846 3.947495 4.057590 21 H 4.043153 3.725625 3.209922 3.629337 4.197068 16 17 18 19 20 16 H 0.000000 17 H 1.761345 0.000000 18 H 2.513996 3.088863 0.000000 19 H 2.521313 2.544945 1.747840 0.000000 20 H 4.988765 3.434354 4.689646 4.157556 0.000000 21 H 4.491411 3.063497 4.227057 3.104794 1.758086 21 21 H 0.000000 Stoichiometry C6H13FSi Framework group C1[X(C6H13FSi)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.659464 1.389395 0.250218 2 14 0 0.260387 -0.254774 0.172436 3 6 0 -1.206097 -1.291051 -0.407688 4 6 0 -2.286525 -0.236348 -0.758562 5 6 0 -2.147777 0.964087 0.199577 6 1 0 -2.799298 1.788096 -0.103775 7 1 0 -2.470825 0.660850 1.201341 8 1 0 -2.133570 0.111818 -1.786305 9 1 0 -3.294373 -0.658149 -0.720108 10 1 0 -1.541331 -1.918609 0.424600 11 1 0 -0.992580 -1.960421 -1.243211 12 9 0 0.702294 -0.715704 1.672232 13 6 0 1.810115 -0.309829 -0.880102 14 6 0 2.941305 0.621320 -0.411610 15 1 0 3.259979 0.376954 0.603822 16 1 0 3.817084 0.542253 -1.060534 17 1 0 2.626957 1.668168 -0.413813 18 1 0 2.165012 -1.346268 -0.904586 19 1 0 1.523562 -0.069155 -1.910802 20 1 0 -0.424482 1.993711 1.128108 21 1 0 -0.411542 1.993484 -0.629930 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7071218 1.1096082 1.0815026 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 318 symmetry adapted cartesian basis functions of A symmetry. There are 302 symmetry adapted basis functions of A symmetry. 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9386582487 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000005 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) = -626.034857418 A.U. after 2 cycles NFock= 2 Conv=0.53D-08 -V/T= 2.0032 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 0.000000189 -0.000000423 0.000000076 2 14 0.000000048 0.000000157 0.000000062 3 6 0.000000002 0.000000615 0.000000314 4 6 0.000000096 0.000000283 0.000000277 5 6 0.000000362 -0.000000185 0.000000345 6 1 0.000000426 -0.000000422 0.000000321 7 1 0.000000609 -0.000000171 0.000000664 8 1 -0.000000101 0.000000228 0.000000004 9 1 0.000000224 0.000000472 0.000000505 10 1 0.000000199 0.000000681 0.000000608 11 1 -0.000000238 0.000000821 0.000000137 12 9 0.000000292 0.000000086 0.000000410 13 6 -0.000000344 0.000000155 -0.000000383 14 6 -0.000000298 -0.000000289 -0.000000589 15 1 -0.000000172 -0.000000300 -0.000000360 16 1 -0.000000569 -0.000000269 -0.000000843 17 1 -0.000000238 -0.000000630 -0.000000607 18 1 -0.000000503 0.000000402 -0.000000371 19 1 -0.000000537 0.000000071 -0.000000569 20 1 0.000000451 -0.000000688 0.000000180 21 1 0.000000099 -0.000000591 -0.000000182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000843 RMS 0.000000403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000054 RMS 0.000000011 Search for a local minimum. Step number 14 out of a maximum of 50 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 14 Trust test= 0.00D+00 RLast= 3.14D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00096 0.00217 0.00470 0.00925 0.01480 Eigenvalues --- 0.02240 0.03212 0.03607 0.04244 0.04447 Eigenvalues --- 0.04777 0.04915 0.05150 0.05359 0.05386 Eigenvalues --- 0.05410 0.05839 0.05918 0.06200 0.06795 Eigenvalues --- 0.07084 0.07593 0.07684 0.08019 0.08490 Eigenvalues --- 0.09677 0.10052 0.11478 0.12370 0.13064 Eigenvalues --- 0.15984 0.16024 0.16180 0.18814 0.19354 Eigenvalues --- 0.20062 0.20338 0.20710 0.21046 0.26747 Eigenvalues --- 0.26861 0.27154 0.28638 0.34039 0.34101 Eigenvalues --- 0.34164 0.34213 0.34283 0.34326 0.34437 Eigenvalues --- 0.34465 0.34503 0.34581 0.34601 0.34644 Eigenvalues --- 0.34939 0.44915 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.12329026D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.56208004D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.56326 -0.00000 0.00000 -0.00000 -0.00000 3.56326 R2 2.92665 -0.00000 0.00000 -0.00000 -0.00000 2.92665 R3 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R4 2.07100 -0.00000 0.00000 -0.00000 -0.00000 2.07100 R5 3.56602 -0.00000 0.00000 -0.00000 -0.00000 3.56602 R6 3.08038 0.00000 0.00000 0.00000 0.00000 3.08038 R7 3.54167 -0.00000 0.00000 -0.00000 -0.00000 3.54167 R8 2.92928 0.00000 0.00000 -0.00000 -0.00000 2.92928 R9 2.06916 0.00000 0.00000 0.00000 0.00000 2.06916 R10 2.06296 -0.00000 0.00000 -0.00000 -0.00000 2.06296 R11 2.91430 0.00000 0.00000 0.00000 0.00000 2.91430 R12 2.07084 -0.00000 0.00000 -0.00000 -0.00000 2.07084 R13 2.06591 0.00000 0.00000 0.00000 0.00000 2.06591 R14 2.06620 -0.00000 0.00000 -0.00000 -0.00000 2.06620 R15 2.06996 0.00000 0.00000 0.00000 0.00000 2.06996 R16 2.90681 -0.00000 0.00000 -0.00000 -0.00000 2.90681 R17 2.07074 -0.00000 0.00000 -0.00000 -0.00000 2.07074 R18 2.07214 -0.00000 0.00000 -0.00000 -0.00000 2.07214 R19 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 R20 2.06521 -0.00000 0.00000 -0.00000 -0.00000 2.06521 R21 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 A1 1.80082 0.00000 0.00000 0.00000 0.00000 1.80082 A2 1.99431 0.00000 0.00000 0.00000 0.00000 1.99431 A3 1.91469 -0.00000 0.00000 -0.00000 -0.00000 1.91469 A4 1.96630 -0.00000 0.00000 0.00000 0.00000 1.96630 A5 1.92039 -0.00000 0.00000 -0.00000 -0.00000 1.92039 A6 1.86720 0.00000 0.00000 0.00000 0.00000 1.86720 A7 1.68345 0.00000 0.00000 0.00000 0.00000 1.68345 A8 1.91863 -0.00000 0.00000 0.00000 0.00000 1.91863 A9 2.03998 0.00000 0.00000 -0.00000 -0.00000 2.03998 A10 1.91585 -0.00000 0.00000 0.00000 0.00000 1.91585 A11 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 A12 1.85902 0.00000 0.00000 -0.00000 -0.00000 1.85902 A13 1.81069 -0.00000 0.00000 -0.00000 -0.00000 1.81069 A14 1.89546 0.00000 0.00000 0.00000 0.00000 1.89546 A15 2.00425 0.00000 0.00000 0.00000 0.00000 2.00425 A16 1.92690 -0.00000 0.00000 -0.00000 -0.00000 1.92690 A17 1.96090 0.00000 0.00000 0.00000 0.00000 1.96090 A18 1.86525 -0.00000 0.00000 0.00000 0.00000 1.86525 A19 1.90317 0.00000 0.00000 -0.00000 -0.00000 1.90317 A20 1.90835 -0.00000 0.00000 0.00000 0.00000 1.90835 A21 1.95205 -0.00000 0.00000 0.00000 0.00000 1.95205 A22 1.89949 -0.00000 0.00000 -0.00000 -0.00000 1.89949 A23 1.94059 0.00000 0.00000 0.00000 0.00000 1.94059 A24 1.85902 0.00000 0.00000 0.00000 0.00000 1.85902 A25 1.89709 -0.00000 0.00000 -0.00000 -0.00000 1.89709 A26 1.95492 0.00000 0.00000 0.00000 0.00000 1.95492 A27 1.90661 0.00000 0.00000 0.00000 0.00000 1.90661 A28 1.93976 0.00000 0.00000 -0.00000 -0.00000 1.93976 A29 1.90305 0.00000 0.00000 -0.00000 -0.00000 1.90305 A30 1.86150 -0.00000 0.00000 0.00000 0.00000 1.86150 A31 2.00342 0.00000 0.00000 0.00000 0.00000 2.00342 A32 1.88403 -0.00000 0.00000 -0.00000 -0.00000 1.88403 A33 1.88110 -0.00000 0.00000 -0.00000 -0.00000 1.88110 A34 1.91898 -0.00000 0.00000 -0.00000 -0.00000 1.91898 A35 1.92367 0.00000 0.00000 0.00000 0.00000 1.92367 A36 1.84547 0.00000 0.00000 0.00000 0.00000 1.84547 A37 1.94161 0.00000 0.00000 0.00000 0.00000 1.94161 A38 1.94408 0.00000 0.00000 -0.00000 -0.00000 1.94408 A39 1.94729 0.00000 0.00000 0.00000 0.00000 1.94729 A40 1.87771 -0.00000 0.00000 -0.00000 -0.00000 1.87771 A41 1.87563 -0.00000 0.00000 -0.00000 -0.00000 1.87563 A42 1.87398 -0.00000 0.00000 -0.00000 -0.00000 1.87398 D1 0.26662 0.00000 0.00000 -0.00000 -0.00000 0.26662 D2 -1.71909 0.00000 0.00000 -0.00000 -0.00000 -1.71909 D3 2.44319 0.00000 0.00000 -0.00000 -0.00000 2.44318 D4 2.40739 0.00000 0.00000 -0.00000 -0.00000 2.40738 D5 0.42168 0.00000 0.00000 -0.00000 -0.00000 0.42168 D6 -1.69924 0.00000 0.00000 -0.00000 -0.00000 -1.69924 D7 -1.77937 0.00000 0.00000 -0.00000 -0.00000 -1.77937 D8 2.51811 0.00000 0.00000 -0.00000 -0.00000 2.51811 D9 0.39719 0.00000 0.00000 -0.00000 -0.00000 0.39719 D10 -0.65118 0.00000 0.00000 0.00000 0.00000 -0.65118 D11 -2.80128 0.00000 0.00000 0.00000 0.00000 -2.80128 D12 1.42349 0.00000 0.00000 0.00000 0.00000 1.42349 D13 -2.81054 -0.00000 0.00000 0.00000 0.00000 -2.81054 D14 1.32255 -0.00000 0.00000 0.00000 0.00000 1.32255 D15 -0.73586 -0.00000 0.00000 0.00000 0.00000 -0.73586 D16 1.39079 -0.00000 0.00000 0.00000 0.00000 1.39079 D17 -0.75931 -0.00000 0.00000 0.00000 0.00000 -0.75931 D18 -2.81772 -0.00000 0.00000 0.00000 0.00000 -2.81772 D19 0.17371 -0.00000 0.00000 0.00000 0.00000 0.17371 D20 -1.87623 0.00000 0.00000 0.00000 0.00000 -1.87622 D21 2.32041 0.00000 0.00000 0.00000 0.00000 2.32041 D22 2.16168 -0.00000 0.00000 0.00000 0.00000 2.16168 D23 0.11175 0.00000 0.00000 0.00000 0.00000 0.11175 D24 -1.97480 -0.00000 0.00000 0.00000 0.00000 -1.97480 D25 -2.00149 -0.00000 0.00000 0.00000 0.00000 -2.00149 D26 2.23176 -0.00000 0.00000 0.00000 0.00000 2.23176 D27 0.14521 -0.00000 0.00000 0.00000 0.00000 0.14521 D28 1.09456 -0.00000 0.00000 -0.00000 -0.00000 1.09456 D29 -3.04190 -0.00000 0.00000 -0.00000 -0.00000 -3.04191 D30 -1.05602 -0.00000 0.00000 -0.00000 -0.00000 -1.05603 D31 3.07645 -0.00000 0.00000 -0.00000 -0.00000 3.07644 D32 -1.06002 -0.00000 0.00000 -0.00000 -0.00000 -1.06002 D33 0.92587 -0.00000 0.00000 -0.00000 -0.00000 0.92586 D34 -1.05728 -0.00000 0.00000 -0.00000 -0.00000 -1.05728 D35 1.08945 -0.00000 0.00000 -0.00000 -0.00000 1.08944 D36 3.07533 -0.00000 0.00000 -0.00000 -0.00000 3.07532 D37 -0.58424 0.00000 0.00000 -0.00000 -0.00000 -0.58424 D38 1.49072 -0.00000 0.00000 -0.00000 -0.00000 1.49072 D39 -2.73775 -0.00000 0.00000 -0.00000 -0.00000 -2.73775 D40 1.44367 0.00000 0.00000 -0.00000 -0.00000 1.44367 D41 -2.76455 -0.00000 0.00000 -0.00000 -0.00000 -2.76455 D42 -0.70984 -0.00000 0.00000 -0.00000 -0.00000 -0.70984 D43 -2.75922 0.00000 0.00000 -0.00000 -0.00000 -2.75922 D44 -0.68426 0.00000 0.00000 -0.00000 -0.00000 -0.68426 D45 1.37045 -0.00000 0.00000 -0.00000 -0.00000 1.37045 D46 0.84402 0.00000 0.00000 0.00000 0.00000 0.84402 D47 3.00319 -0.00000 0.00000 0.00000 0.00000 3.00319 D48 -1.23288 -0.00000 0.00000 0.00000 0.00000 -1.23288 D49 -1.23646 0.00000 0.00000 0.00000 0.00000 -1.23646 D50 0.92271 0.00000 0.00000 0.00000 0.00000 0.92272 D51 2.96982 -0.00000 0.00000 0.00000 0.00000 2.96982 D52 3.00434 0.00000 0.00000 0.00000 0.00000 3.00434 D53 -1.11968 0.00000 0.00000 0.00000 0.00000 -1.11968 D54 0.92743 -0.00000 0.00000 0.00000 0.00000 0.92743 D55 1.04283 0.00000 0.00000 0.00000 0.00000 1.04283 D56 3.13767 0.00000 0.00000 0.00000 0.00000 3.13767 D57 -1.05155 0.00000 0.00000 0.00000 0.00000 -1.05155 D58 -1.08503 0.00000 0.00000 0.00000 0.00000 -1.08503 D59 1.00981 0.00000 0.00000 0.00000 0.00000 1.00981 D60 3.10377 0.00000 0.00000 0.00000 0.00000 3.10378 D61 -3.11273 0.00000 0.00000 0.00000 0.00000 -3.11273 D62 -1.01789 -0.00000 0.00000 0.00000 0.00000 -1.01789 D63 1.07608 -0.00000 0.00000 0.00000 0.00000 1.07608 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000006 0.000006 YES RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.614860D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8856 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5487 -DE/DX = 0.0 ! ! R3 R(1,20) 1.0914 -DE/DX = 0.0 ! ! R4 R(1,21) 1.0959 -DE/DX = 0.0 ! ! R5 R(2,3) 1.8871 -DE/DX = 0.0 ! ! R6 R(2,12) 1.6301 -DE/DX = 0.0 ! ! R7 R(2,13) 1.8742 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5501 -DE/DX = 0.0 ! ! R9 R(3,10) 1.0949 -DE/DX = 0.0 ! ! R10 R(3,11) 1.0917 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5422 -DE/DX = 0.0 ! ! R12 R(4,8) 1.0958 -DE/DX = 0.0 ! ! R13 R(4,9) 1.0932 -DE/DX = 0.0 ! ! R14 R(5,6) 1.0934 -DE/DX = 0.0 ! ! R15 R(5,7) 1.0954 -DE/DX = 0.0 ! ! R16 R(13,14) 1.5382 -DE/DX = 0.0 ! ! R17 R(13,18) 1.0958 -DE/DX = 0.0 ! ! R18 R(13,19) 1.0965 -DE/DX = 0.0 ! ! R19 R(14,15) 1.092 -DE/DX = 0.0 ! ! R20 R(14,16) 1.0929 -DE/DX = 0.0 ! ! R21 R(14,17) 1.093 -DE/DX = 0.0 ! ! A1 A(2,1,5) 103.1792 -DE/DX = 0.0 ! ! A2 A(2,1,20) 114.2658 -DE/DX = 0.0 ! ! A3 A(2,1,21) 109.7035 -DE/DX = 0.0 ! ! A4 A(5,1,20) 112.6607 -DE/DX = 0.0 ! ! A5 A(5,1,21) 110.03 -DE/DX = 0.0 ! ! A6 A(20,1,21) 106.9829 -DE/DX = 0.0 ! ! A7 A(1,2,3) 96.4544 -DE/DX = 0.0 ! ! A8 A(1,2,12) 109.9291 -DE/DX = 0.0 ! ! A9 A(1,2,13) 116.8824 -DE/DX = 0.0 ! ! A10 A(3,2,12) 109.7703 -DE/DX = 0.0 ! ! A11 A(3,2,13) 116.9887 -DE/DX = 0.0 ! ! A12 A(12,2,13) 106.5138 -DE/DX = 0.0 ! ! A13 A(2,3,4) 103.745 -DE/DX = 0.0 ! ! A14 A(2,3,10) 108.6019 -DE/DX = 0.0 ! ! A15 A(2,3,11) 114.8352 -DE/DX = 0.0 ! ! A16 A(4,3,10) 110.4033 -DE/DX = 0.0 ! ! A17 A(4,3,11) 112.3511 -DE/DX = 0.0 ! ! A18 A(10,3,11) 106.871 -DE/DX = 0.0 ! ! A19 A(3,4,5) 109.0437 -DE/DX = 0.0 ! ! A20 A(3,4,8) 109.3402 -DE/DX = 0.0 ! ! A21 A(3,4,9) 111.8441 -DE/DX = 0.0 ! ! A22 A(5,4,8) 108.833 -DE/DX = 0.0 ! ! A23 A(5,4,9) 111.1874 -DE/DX = 0.0 ! ! A24 A(8,4,9) 106.514 -DE/DX = 0.0 ! ! A25 A(1,5,4) 108.6955 -DE/DX = 0.0 ! ! A26 A(1,5,6) 112.0085 -DE/DX = 0.0 ! ! A27 A(1,5,7) 109.2407 -DE/DX = 0.0 ! ! A28 A(4,5,6) 111.1398 -DE/DX = 0.0 ! ! A29 A(4,5,7) 109.0366 -DE/DX = 0.0 ! ! A30 A(6,5,7) 106.6562 -DE/DX = 0.0 ! ! A31 A(2,13,14) 114.7876 -DE/DX = 0.0 ! ! A32 A(2,13,18) 107.9471 -DE/DX = 0.0 ! ! A33 A(2,13,19) 107.7793 -DE/DX = 0.0 ! ! A34 A(14,13,18) 109.9492 -DE/DX = 0.0 ! ! A35 A(14,13,19) 110.2181 -DE/DX = 0.0 ! ! A36 A(18,13,19) 105.7376 -DE/DX = 0.0 ! ! A37 A(13,14,15) 111.2458 -DE/DX = 0.0 ! ! A38 A(13,14,16) 111.3874 -DE/DX = 0.0 ! ! A39 A(13,14,17) 111.5713 -DE/DX = 0.0 ! ! A40 A(15,14,16) 107.5846 -DE/DX = 0.0 ! ! A41 A(15,14,17) 107.4659 -DE/DX = 0.0 ! ! A42 A(16,14,17) 107.3713 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 15.2762 -DE/DX = 0.0 ! ! D2 D(5,1,2,12) -98.4964 -DE/DX = 0.0 ! ! D3 D(5,1,2,13) 139.9842 -DE/DX = 0.0 ! ! D4 D(20,1,2,3) 137.933 -DE/DX = 0.0 ! ! D5 D(20,1,2,12) 24.1604 -DE/DX = 0.0 ! ! D6 D(20,1,2,13) -97.359 -DE/DX = 0.0 ! ! D7 D(21,1,2,3) -101.9505 -DE/DX = 0.0 ! ! D8 D(21,1,2,12) 144.2768 -DE/DX = 0.0 ! ! D9 D(21,1,2,13) 22.7574 -DE/DX = 0.0 ! ! D10 D(2,1,5,4) -37.31 -DE/DX = 0.0 ! ! D11 D(2,1,5,6) -160.5014 -DE/DX = 0.0 ! ! D12 D(2,1,5,7) 81.5599 -DE/DX = 0.0 ! ! D13 D(20,1,5,4) -161.0318 -DE/DX = 0.0 ! ! D14 D(20,1,5,6) 75.7767 -DE/DX = 0.0 ! ! D15 D(20,1,5,7) -42.1619 -DE/DX = 0.0 ! ! D16 D(21,1,5,4) 79.6864 -DE/DX = 0.0 ! ! D17 D(21,1,5,6) -43.5051 -DE/DX = 0.0 ! ! D18 D(21,1,5,7) -161.4437 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 9.9529 -DE/DX = 0.0 ! ! D20 D(1,2,3,10) -107.4998 -DE/DX = 0.0 ! ! D21 D(1,2,3,11) 132.9497 -DE/DX = 0.0 ! ! D22 D(12,2,3,4) 123.8553 -DE/DX = 0.0 ! ! D23 D(12,2,3,10) 6.4027 -DE/DX = 0.0 ! ! D24 D(12,2,3,11) -113.1478 -DE/DX = 0.0 ! ! D25 D(13,2,3,4) -114.677 -DE/DX = 0.0 ! ! D26 D(13,2,3,10) 127.8703 -DE/DX = 0.0 ! ! D27 D(13,2,3,11) 8.3199 -DE/DX = 0.0 ! ! D28 D(1,2,13,14) 62.7136 -DE/DX = 0.0 ! ! D29 D(1,2,13,18) -174.2883 -DE/DX = 0.0 ! ! D30 D(1,2,13,19) -60.5056 -DE/DX = 0.0 ! ! D31 D(3,2,13,14) 176.2674 -DE/DX = 0.0 ! ! D32 D(3,2,13,18) -60.7345 -DE/DX = 0.0 ! ! D33 D(3,2,13,19) 53.0482 -DE/DX = 0.0 ! ! D34 D(12,2,13,14) -60.5775 -DE/DX = 0.0 ! ! D35 D(12,2,13,18) 62.4206 -DE/DX = 0.0 ! ! D36 D(12,2,13,19) 176.2033 -DE/DX = 0.0 ! ! D37 D(2,3,4,5) -33.4745 -DE/DX = 0.0 ! ! D38 D(2,3,4,8) 85.4121 -DE/DX = 0.0 ! ! D39 D(2,3,4,9) -156.8615 -DE/DX = 0.0 ! ! D40 D(10,3,4,5) 82.7162 -DE/DX = 0.0 ! ! D41 D(10,3,4,8) -158.3971 -DE/DX = 0.0 ! ! D42 D(10,3,4,9) -40.6708 -DE/DX = 0.0 ! ! D43 D(11,3,4,5) -158.0918 -DE/DX = 0.0 ! ! D44 D(11,3,4,8) -39.2051 -DE/DX = 0.0 ! ! D45 D(11,3,4,9) 78.5212 -DE/DX = 0.0 ! ! D46 D(3,4,5,1) 48.359 -DE/DX = 0.0 ! ! D47 D(3,4,5,6) 172.0704 -DE/DX = 0.0 ! ! D48 D(3,4,5,7) -70.639 -DE/DX = 0.0 ! ! D49 D(8,4,5,1) -70.8437 -DE/DX = 0.0 ! ! D50 D(8,4,5,6) 52.8677 -DE/DX = 0.0 ! ! D51 D(8,4,5,7) 170.1583 -DE/DX = 0.0 ! ! D52 D(9,4,5,1) 172.136 -DE/DX = 0.0 ! ! D53 D(9,4,5,6) -64.1527 -DE/DX = 0.0 ! ! D54 D(9,4,5,7) 53.1379 -DE/DX = 0.0 ! ! D55 D(2,13,14,15) 59.7497 -DE/DX = 0.0 ! ! D56 D(2,13,14,16) 179.7752 -DE/DX = 0.0 ! ! D57 D(2,13,14,17) -60.2495 -DE/DX = 0.0 ! ! D58 D(18,13,14,15) -62.1677 -DE/DX = 0.0 ! ! D59 D(18,13,14,16) 57.8579 -DE/DX = 0.0 ! ! D60 D(18,13,14,17) 177.8332 -DE/DX = 0.0 ! ! D61 D(19,13,14,15) -178.3462 -DE/DX = 0.0 ! ! D62 D(19,13,14,16) -58.3207 -DE/DX = 0.0 ! ! D63 D(19,13,14,17) 61.6547 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000105 0.000367 -0.000125 2 14 0 0.000015 0.000325 1.885470 3 6 0 1.875102 0.000171 2.097689 4 6 0 2.407878 0.260406 0.665467 5 6 0 1.454738 -0.397039 -0.353167 6 1 0 1.718640 -0.118342 -1.376972 7 1 0 1.557545 -1.485609 -0.287691 8 1 0 2.435008 1.339913 0.478916 9 1 0 3.431482 -0.102444 0.540058 10 1 0 2.186992 -0.989580 2.447020 11 1 0 2.254850 0.725279 2.820016 12 9 0 -0.617868 -1.402066 2.441030 13 6 0 -0.951740 1.374579 2.732883 14 6 0 -2.464347 1.378863 2.453387 15 1 0 -2.929729 0.446598 2.779993 16 1 0 -2.963937 2.198185 2.976325 17 1 0 -2.675696 1.495135 1.387309 18 1 0 -0.770932 1.295626 3.810766 19 1 0 -0.506923 2.328631 2.425796 20 1 0 -0.738542 -0.666182 -0.448699 21 1 0 -0.213440 1.009789 -0.369606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Si 1.885595 0.000000 3 C 2.813616 1.887058 0.000000 4 C 2.511574 2.711800 1.550108 0.000000 5 C 1.548718 2.699188 2.518170 1.542182 0.000000 6 H 2.205258 3.689348 3.480201 2.188619 1.093386 7 H 2.171736 3.058845 2.828149 2.163365 1.095373 8 H 2.820038 3.114817 2.174587 1.095843 2.161086 9 H 3.475157 3.687230 2.204329 1.093231 2.189099 10 H 3.427971 2.465384 1.094950 2.187508 2.954379 11 H 3.682738 2.546216 1.091671 2.209436 3.459605 12 F 2.882351 1.630069 2.880807 3.882213 3.621232 13 C 3.203717 1.874172 3.206790 4.099101 4.295751 14 C 3.740788 2.880273 4.567070 5.309066 5.137100 15 H 4.063509 3.095598 4.873523 5.744209 5.454537 16 H 4.740802 3.847800 5.386981 6.160475 6.111088 17 H 3.364404 3.105165 4.842449 5.280941 4.865189 18 H 4.098181 2.445185 3.407980 4.590144 5.015682 19 H 3.400438 2.443348 3.347151 3.984015 4.358902 20 H 1.091378 2.537330 3.709347 3.464085 2.211796 21 H 1.095924 2.479909 3.386573 2.916206 2.182258 6 7 8 9 10 6 H 0.000000 7 H 1.755535 0.000000 8 H 2.466578 3.056338 0.000000 9 H 2.570814 2.471833 1.754164 0.000000 10 H 3.949851 2.849719 3.059654 2.443824 0.000000 11 H 4.314386 3.877126 2.427135 2.695886 1.756266 12 F 4.656647 3.490748 4.548450 4.658321 2.835034 13 C 5.123539 4.858092 4.068370 5.118859 3.939874 14 C 5.866060 5.647506 5.282399 6.373060 5.219628 15 H 6.261538 5.768859 5.905368 6.766370 5.324876 16 H 6.800296 6.683408 6.010183 7.220089 6.080631 17 H 5.436428 5.441580 5.193127 6.369279 5.562601 18 H 5.925361 5.473064 4.623986 5.505672 3.978854 19 H 5.040025 5.116001 3.663723 4.997716 4.274126 20 H 2.683200 2.443235 3.867338 4.322562 4.128986 21 H 2.453650 3.061063 2.800580 3.917908 4.206297 11 12 13 14 15 11 H 0.000000 12 F 3.594681 0.000000 13 C 3.272828 2.811834 0.000000 14 C 4.778326 3.338143 1.538218 0.000000 15 H 5.192217 2.979455 2.185362 1.091957 0.000000 16 H 5.424907 4.330403 2.187814 1.092860 1.762888 17 H 5.191879 3.706583 2.190235 1.093028 1.761684 18 H 3.234538 3.029380 1.095790 2.171879 2.538453 19 H 3.217691 3.732378 1.096531 2.175851 3.088283 20 H 4.645541 2.984397 3.785846 3.947495 4.057590 21 H 4.043153 3.725625 3.209922 3.629337 4.197068 16 17 18 19 20 16 H 0.000000 17 H 1.761345 0.000000 18 H 2.513996 3.088863 0.000000 19 H 2.521313 2.544945 1.747840 0.000000 20 H 4.988765 3.434354 4.689646 4.157556 0.000000 21 H 4.491411 3.063497 4.227057 3.104794 1.758086 21 21 H 0.000000 Stoichiometry C6H13FSi Framework group C1[X(C6H13FSi)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.659464 1.389395 0.250218 2 14 0 0.260387 -0.254774 0.172436 3 6 0 -1.206097 -1.291051 -0.407688 4 6 0 -2.286525 -0.236348 -0.758562 5 6 0 -2.147777 0.964087 0.199577 6 1 0 -2.799298 1.788096 -0.103775 7 1 0 -2.470825 0.660850 1.201341 8 1 0 -2.133570 0.111818 -1.786305 9 1 0 -3.294373 -0.658149 -0.720108 10 1 0 -1.541331 -1.918609 0.424600 11 1 0 -0.992580 -1.960421 -1.243211 12 9 0 0.702294 -0.715704 1.672232 13 6 0 1.810115 -0.309829 -0.880102 14 6 0 2.941305 0.621320 -0.411610 15 1 0 3.259979 0.376954 0.603822 16 1 0 3.817084 0.542253 -1.060534 17 1 0 2.626957 1.668168 -0.413813 18 1 0 2.165012 -1.346268 -0.904586 19 1 0 1.523562 -0.069155 -1.910802 20 1 0 -0.424482 1.993711 1.128108 21 1 0 -0.411542 1.993484 -0.629930 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7071218 1.1096082 1.0815026 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -66.10930 -24.64787 -10.17197 -10.17100 -10.16598 Alpha occ. eigenvalues -- -10.16081 -10.15280 -10.15260 -5.27931 -3.64010 Alpha occ. eigenvalues -- -3.63662 -3.63589 -1.16478 -0.80774 -0.76044 Alpha occ. eigenvalues -- -0.71203 -0.65210 -0.62027 -0.57006 -0.51460 Alpha occ. eigenvalues -- -0.47206 -0.46751 -0.44924 -0.44090 -0.43052 Alpha occ. eigenvalues -- -0.41330 -0.40904 -0.39087 -0.37100 -0.36565 Alpha occ. eigenvalues -- -0.35563 -0.35473 -0.34008 -0.33069 -0.28828 Alpha occ. eigenvalues -- -0.28372 Alpha virt. eigenvalues -- -0.00749 0.00509 0.01397 0.01890 0.03326 Alpha virt. eigenvalues -- 0.03657 0.04072 0.05094 0.05548 0.05894 Alpha virt. eigenvalues -- 0.06266 0.07218 0.08215 0.08564 0.08833 Alpha virt. eigenvalues -- 0.09912 0.10346 0.10761 0.11362 0.11570 Alpha virt. eigenvalues -- 0.11923 0.12468 0.12823 0.13473 0.14438 Alpha virt. eigenvalues -- 0.14672 0.15240 0.15686 0.16231 0.16394 Alpha virt. eigenvalues -- 0.17197 0.18168 0.20080 0.20547 0.20806 Alpha virt. eigenvalues -- 0.21160 0.22855 0.22941 0.24351 0.24931 Alpha virt. eigenvalues -- 0.25708 0.26262 0.26759 0.28081 0.29524 Alpha virt. eigenvalues -- 0.30322 0.30514 0.30928 0.32899 0.33453 Alpha virt. eigenvalues -- 0.33969 0.35526 0.36191 0.36942 0.37658 Alpha virt. eigenvalues -- 0.39797 0.41177 0.42061 0.42234 0.43501 Alpha virt. eigenvalues -- 0.44425 0.46188 0.46710 0.47215 0.48903 Alpha virt. eigenvalues -- 0.51202 0.51345 0.52132 0.54721 0.55189 Alpha virt. eigenvalues -- 0.55725 0.57296 0.58151 0.60240 0.60991 Alpha virt. eigenvalues -- 0.62153 0.62997 0.63683 0.63860 0.65073 Alpha virt. eigenvalues -- 0.66344 0.67076 0.67320 0.70550 0.70847 Alpha virt. eigenvalues -- 0.71900 0.72297 0.73415 0.74243 0.75117 Alpha virt. eigenvalues -- 0.75443 0.76407 0.77445 0.80264 0.80933 Alpha virt. eigenvalues -- 0.83221 0.85843 0.86587 0.88229 0.89273 Alpha virt. eigenvalues -- 0.92242 0.94072 0.95535 0.97465 0.98424 Alpha virt. eigenvalues -- 1.04010 1.05340 1.06667 1.08564 1.09040 Alpha virt. eigenvalues -- 1.13124 1.14719 1.15527 1.18228 1.18950 Alpha virt. eigenvalues -- 1.23318 1.23891 1.25447 1.27061 1.28441 Alpha virt. eigenvalues -- 1.29368 1.31077 1.32947 1.35476 1.36876 Alpha virt. eigenvalues -- 1.38139 1.38575 1.39957 1.43556 1.44083 Alpha virt. eigenvalues -- 1.46133 1.47684 1.48677 1.51035 1.52508 Alpha virt. eigenvalues -- 1.57125 1.65110 1.68292 1.69483 1.72964 Alpha virt. eigenvalues -- 1.73782 1.77952 1.80025 1.80539 1.82428 Alpha virt. eigenvalues -- 1.84291 1.86692 1.87276 1.88371 1.89876 Alpha virt. eigenvalues -- 1.91682 1.93563 1.98024 1.99884 2.02068 Alpha virt. eigenvalues -- 2.02908 2.07603 2.09207 2.12002 2.14082 Alpha virt. eigenvalues -- 2.16149 2.18104 2.19684 2.21549 2.22853 Alpha virt. eigenvalues -- 2.23693 2.25752 2.27147 2.28578 2.30693 Alpha virt. eigenvalues -- 2.32580 2.33644 2.35009 2.37580 2.38634 Alpha virt. eigenvalues -- 2.39603 2.42696 2.43700 2.46507 2.47299 Alpha virt. eigenvalues -- 2.51811 2.56414 2.57196 2.60899 2.64468 Alpha virt. eigenvalues -- 2.70414 2.73795 2.75545 2.76776 2.78107 Alpha virt. eigenvalues -- 2.80012 2.80947 2.81542 2.83482 2.84832 Alpha virt. eigenvalues -- 2.87113 2.90120 2.91210 2.98226 3.03600 Alpha virt. eigenvalues -- 3.12030 3.20645 3.21807 3.23707 3.26780 Alpha virt. eigenvalues -- 3.27635 3.28671 3.29458 3.32914 3.35971 Alpha virt. eigenvalues -- 3.40592 3.41884 3.44019 3.44730 3.47410 Alpha virt. eigenvalues -- 3.49566 3.51079 3.52602 3.54720 3.55479 Alpha virt. eigenvalues -- 3.55915 3.58776 3.60680 3.60853 3.63603 Alpha virt. eigenvalues -- 3.65348 3.65862 3.69919 3.72947 3.73956 Alpha virt. eigenvalues -- 3.80086 3.81732 3.85867 3.90927 3.93746 Alpha virt. eigenvalues -- 4.18902 4.19713 4.21145 4.23238 4.23796 Alpha virt. eigenvalues -- 4.27805 4.31094 4.39671 4.41635 4.42210 Alpha virt. eigenvalues -- 4.46360 5.97228 6.40391 6.43807 6.49435 Alpha virt. eigenvalues -- 9.10151 9.10296 9.23270 9.27069 9.46466 Alpha virt. eigenvalues -- 11.54713 11.66560 11.74040 23.85183 23.89533 Alpha virt. eigenvalues -- 23.96526 23.99479 24.01473 24.04325 66.89344 Alpha virt. eigenvalues -- 141.47461 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.761124 0.238733 0.014163 -0.053711 0.042246 -0.024197 2 Si 0.238733 11.529279 0.297719 -0.063267 -0.042821 0.001738 3 C 0.014163 0.297719 5.729602 0.092800 -0.066980 0.012158 4 C -0.053711 -0.063267 0.092800 5.301092 0.125345 -0.032615 5 C 0.042246 -0.042821 -0.066980 0.125345 5.383154 0.399149 6 H -0.024197 0.001738 0.012158 -0.032615 0.399149 0.608640 7 H -0.081753 0.018622 -0.009816 -0.049536 0.463869 -0.040309 8 H -0.008236 0.014310 -0.070025 0.453398 -0.054547 -0.008769 9 H 0.018775 0.003667 -0.018881 0.396413 -0.042621 -0.000699 10 H -0.015244 -0.006590 0.400809 -0.056284 0.020209 -0.000147 11 H 0.000955 -0.034214 0.383696 -0.018249 0.013600 -0.000186 12 F 0.049244 0.290467 0.017305 -0.008189 -0.025371 -0.000070 13 C -0.030054 0.267990 -0.077404 0.071023 -0.017127 -0.000998 14 C 0.043031 -0.112746 -0.003731 0.004125 -0.016775 -0.000152 15 H -0.001446 -0.002852 -0.000621 -0.000458 -0.000468 0.000001 16 H 0.000499 0.007064 0.000729 0.000307 -0.000076 -0.000000 17 H -0.005021 0.000114 -0.002001 -0.000489 0.001962 0.000007 18 H -0.000497 -0.031429 -0.010921 0.001034 0.001528 0.000008 19 H -0.000898 0.001340 0.007497 -0.006333 -0.001769 0.000031 20 H 0.396459 -0.029297 -0.001284 0.014151 -0.015663 -0.001318 21 H 0.373999 -0.010498 -0.014294 0.013377 -0.035448 -0.012368 7 8 9 10 11 12 1 C -0.081753 -0.008236 0.018775 -0.015244 0.000955 0.049244 2 Si 0.018622 0.014310 0.003667 -0.006590 -0.034214 0.290467 3 C -0.009816 -0.070025 -0.018881 0.400809 0.383696 0.017305 4 C -0.049536 0.453398 0.396413 -0.056284 -0.018249 -0.008189 5 C 0.463869 -0.054547 -0.042621 0.020209 0.013600 -0.025371 6 H -0.040309 -0.008769 -0.000699 -0.000147 -0.000186 -0.000070 7 H 0.588015 0.007966 -0.007834 0.000814 -0.000246 -0.000651 8 H 0.007966 0.604622 -0.040331 0.007614 -0.010806 -0.000154 9 H -0.007834 -0.040331 0.604949 -0.011540 -0.000669 -0.000045 10 H 0.000814 0.007614 -0.011540 0.563043 -0.030089 -0.001547 11 H -0.000246 -0.010806 -0.000669 -0.030089 0.575120 0.000669 12 F -0.000651 -0.000154 -0.000045 -0.001547 0.000669 9.253203 13 C 0.000840 -0.001128 -0.001453 -0.001259 0.001467 -0.023503 14 C -0.000692 -0.000122 0.000348 -0.001714 0.002823 -0.020187 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003297 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000234 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000508 18 H 0.000003 0.000057 -0.000001 0.000029 0.001409 -0.003723 19 H 0.000000 0.000171 0.000022 0.000037 0.000433 0.002366 20 H -0.008450 -0.000140 -0.000178 0.000020 0.000007 -0.002600 21 H 0.007512 0.001012 -0.000134 -0.000136 -0.000177 0.000630 13 14 15 16 17 18 1 C -0.030054 0.043031 -0.001446 0.000499 -0.005021 -0.000497 2 Si 0.267990 -0.112746 -0.002852 0.007064 0.000114 -0.031429 3 C -0.077404 -0.003731 -0.000621 0.000729 -0.002001 -0.010921 4 C 0.071023 0.004125 -0.000458 0.000307 -0.000489 0.001034 5 C -0.017127 -0.016775 -0.000468 -0.000076 0.001962 0.001528 6 H -0.000998 -0.000152 0.000001 -0.000000 0.000007 0.000008 7 H 0.000840 -0.000692 0.000003 -0.000000 0.000006 0.000003 8 H -0.001128 -0.000122 0.000003 -0.000001 0.000010 0.000057 9 H -0.001453 0.000348 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001259 -0.001714 0.000006 0.000004 0.000001 0.000029 11 H 0.001467 0.002823 0.000005 -0.000015 0.000015 0.001409 12 F -0.023503 -0.020187 0.003297 -0.000234 -0.000508 -0.003723 13 C 5.537906 0.072791 -0.069327 -0.028772 -0.045790 0.413406 14 C 0.072791 5.339421 0.444961 0.396278 0.415639 -0.026768 15 H -0.069327 0.444961 0.547973 -0.031155 -0.031761 -0.005095 16 H -0.028772 0.396278 -0.031155 0.586902 -0.032751 -0.007438 17 H -0.045790 0.415639 -0.031761 -0.032751 0.577140 0.007488 18 H 0.413406 -0.026768 -0.005095 -0.007438 0.007488 0.572249 19 H 0.377899 -0.039633 0.007424 -0.007825 -0.005884 -0.035214 20 H -0.004174 0.001971 0.000073 0.000009 -0.000203 -0.000100 21 H 0.009822 -0.002915 0.000086 -0.000100 0.000593 -0.000046 19 20 21 1 C -0.000898 0.396459 0.373999 2 Si 0.001340 -0.029297 -0.010498 3 C 0.007497 -0.001284 -0.014294 4 C -0.006333 0.014151 0.013377 5 C -0.001769 -0.015663 -0.035448 6 H 0.000031 -0.001318 -0.012368 7 H 0.000000 -0.008450 0.007512 8 H 0.000171 -0.000140 0.001012 9 H 0.000022 -0.000178 -0.000134 10 H 0.000037 0.000020 -0.000136 11 H 0.000433 0.000007 -0.000177 12 F 0.002366 -0.002600 0.000630 13 C 0.377899 -0.004174 0.009822 14 C -0.039633 0.001971 -0.002915 15 H 0.007424 0.000073 0.000086 16 H -0.007825 0.000009 -0.000100 17 H -0.005884 -0.000203 0.000593 18 H -0.035214 -0.000100 -0.000046 19 H 0.579626 0.000100 -0.000067 20 H 0.000100 0.561057 -0.031815 21 H -0.000067 -0.031815 0.577982 Mulliken charges: 1 1 C -0.718170 2 Si 1.662670 3 C -0.680519 4 C -0.183934 5 C -0.131398 6 H 0.100093 7 H 0.111638 8 H 0.105096 9 H 0.100212 10 H 0.131963 11 H 0.114449 12 F -0.530400 13 C -0.452155 14 C -0.495956 15 H 0.139349 16 H 0.116577 17 H 0.121433 18 H 0.124021 19 H 0.120674 20 H 0.121376 21 H 0.122981 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473813 2 Si 1.662670 3 C -0.434107 4 C 0.021374 5 C 0.080333 12 F -0.530400 13 C -0.207460 14 C -0.118597 Electronic spatial extent (au): = 1312.7529 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3877 Y= 0.5043 Z= -1.7669 Tot= 1.8779 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2740 YY= -57.9126 ZZ= -60.6564 XY= 0.3449 XZ= -1.9458 YZ= 1.3245 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3403 YY= 0.7017 ZZ= -2.0421 XY= 0.3449 XZ= -1.9458 YZ= 1.3245 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0890 YYY= -6.4675 ZZZ= 4.9928 XYY= 2.1203 XXY= -3.2705 XXZ= 4.4423 XZZ= -1.2345 YZZ= 2.0577 YYZ= 3.0955 XYZ= 2.4053 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.4273 YYYY= -363.3891 ZZZZ= -288.9770 XXXY= -7.3977 XXXZ= 3.9658 YYYX= -6.3746 YYYZ= -8.9170 ZZZX= 2.2694 ZZZY= -3.1443 XXYY= -256.2407 XXZZ= -242.0971 YYZZ= -107.1557 XXYZ= -5.0572 YYXZ= 1.6705 ZZXY= 1.3582 N-N= 4.849386582487D+02 E-N=-2.446226633568D+03 KE= 6.240394499715D+02 B after Tr= -0.000043 -0.000271 0.000137 Rot= 1.000000 0.000017 -0.000007 -0.000008 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C Si,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 H,5,B5,4,A4,3,D3,0 H,5,B6,4,A5,3,D4,0 H,4,B7,3,A6,2,D5,0 H,4,B8,3,A7,2,D6,0 H,3,B9,2,A8,1,D7,0 H,3,B10,2,A9,1,D8,0 F,2,B11,1,A10,5,D9,0 C,2,B12,1,A11,5,D10,0 C,13,B13,2,A12,1,D11,0 H,14,B14,13,A13,2,D12,0 H,14,B15,13,A14,2,D13,0 H,14,B16,13,A15,2,D14,0 H,13,B17,2,A16,1,D15,0 H,13,B18,2,A17,1,D16,0 H,1,B19,2,A18,3,D17,0 H,1,B20,2,A19,3,D18,0 Variables: B1=1.88559486 B2=1.88705834 B3=1.55010787 B4=1.54218179 B5=1.09338556 B6=1.09537339 B7=1.09584288 B8=1.09323066 B9=1.09494989 B10=1.09167055 B11=1.63006943 B12=1.87417213 B13=1.53821839 B14=1.09195691 B15=1.09286031 B16=1.09302779 B17=1.09579045 B18=1.0965307 B19=1.09137819 B20=1.09592413 A1=96.45440039 A2=103.74499047 A3=109.04370492 A4=111.13979971 A5=109.03656381 A6=109.34024248 A7=111.84407828 A8=108.60185127 A9=114.83523658 A10=109.92913253 A11=116.88243927 A12=114.78763966 A13=111.24581834 A14=111.3873815 A15=111.57132979 A16=107.94711778 A17=107.77928995 A18=114.26578108 A19=109.70347167 D1=9.95286168 D2=-33.47452594 D3=172.07037384 D4=-70.63900726 D5=85.41214316 D6=-156.86154171 D7=-107.49978983 D8=132.94972966 D9=-98.4963949 D10=139.98421466 D11=62.71359754 D12=59.74965589 D13=179.77518269 D14=-60.24947274 D15=-174.2883131 D16=-60.50563701 D17=137.93300753 D18=-101.9505276 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-19\FOpt\RB3LYP\6-311+G(2d,p)\C6H13F1Si1\ESSELMAN\25 -Jun-2025\0\\#N B3LYP/6-311+G(2d,p) OPT(maxstep=10,maxcycles=50,VeryTi ght) FREQ(Anharmonic,vibrot) int=ultrafine\\C6H13FSi 1-ETHYL-1-FLUOROS ILACYCLOPENTANE conformer B C1 28Si\\0,1\C,0.0001053992,0.0003671896,- 0.0001248026\Si,0.0000145181,0.0003248811,1.8854700511\C,1.8751017637, 0.0001714396,2.0976892376\C,2.4078780815,0.2604063329,0.6654666306\C,1 .4547382432,-0.3970385785,-0.3531674135\H,1.7186404412,-0.1183421299,- 1.3769720396\H,1.5575447599,-1.4856094492,-0.2876911386\H,2.4350083019 ,1.3399128189,0.4789155099\H,3.4314824059,-0.1024435389,0.5400575536\H ,2.1869919396,-0.9895797808,2.4470204435\H,2.2548495339,0.7252786523,2 .820015862\F,-0.6178679144,-1.4020660717,2.4410303648\C,-0.9517399814, 1.3745793884,2.7328832326\C,-2.4643467791,1.3788627351,2.4533870161\H, -2.9297286799,0.4465977885,2.7799932925\H,-2.9639373451,2.1981847071,2 .9763252878\H,-2.6756960995,1.4951347086,1.3873091391\H,-0.7709324223, 1.2956255822,3.8107661691\H,-0.5069230305,2.3286310935,2.4257956119\H, -0.7385416082,-0.6661822311,-0.4486990178\H,-0.2134397942,1.0097887808 ,-0.3696057913\\Version=ES64L-G16RevC.01\State=1-A\HF=-626.0348574\RMS D=5.284e-09\RMSF=4.026e-07\Dipole=0.2495333,0.6601265,-0.2187229\Quadr upole=0.3941534,-0.9363743,0.5422209,-1.4311555,0.356108,1.4405383\PG= C01 [X(C6H13F1Si1)]\\@ The archive entry for this job was punched. IF I HAVE SEEN FARTHER, IT IS BY STANDING ON THE SHOULDERS OF GIANTS. -- SIR ISAAC NEWTON Job cpu time: 0 days 1 hours 5 minutes 2.6 seconds. Elapsed time: 0 days 0 hours 2 minutes 6.3 seconds. File lengths (MBytes): RWF= 60 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Wed Jun 25 17:55:19 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/6=50,7=1,8=10,10=4,29=7,30=1,38=21,40=1,80=1/1,6,3; 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=-5,75=-5,116=1,140=1/1,2,3; 4/5=101,69=2/1; 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=1,60=-2/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,25=1,70=1,71=2/1,2,3,16; 1/6=50,7=1,8=10,38=20,80=1/6(3); 7/8=1,25=202,44=-1,70=1,71=1,92=10/16,17; 1/6=50,7=1,8=10,10=4,30=1,38=20,80=1/3; 99//99; 3/5=4,6=6,7=112,11=2,14=-2,25=1,30=1,70=5,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5,98=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=1,60=-2/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1,25=1,70=1,71=1/1,2,3,16; 1/6=50,7=1,8=10,38=20,80=1/6(-8); 7/8=1,25=202,44=-1,70=1,71=1,92=10/16,17; 1/6=50,7=1,8=10,10=4,30=1,38=20,80=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" ------------------------------------------------------------- C6H13FSi 1-ETHYL-1-FLUOROSILACYCLOPENTANE conformer B C1 28Si ------------------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0001053992,0.0003671896,-0.0001248026 Si,0,0.0000145181,0.0003248811,1.8854700511 C,0,1.8751017637,0.0001714396,2.0976892376 C,0,2.4078780815,0.2604063329,0.6654666306 C,0,1.4547382432,-0.3970385785,-0.3531674135 H,0,1.7186404412,-0.1183421299,-1.3769720396 H,0,1.5575447599,-1.4856094492,-0.2876911386 H,0,2.4350083019,1.3399128189,0.4789155099 H,0,3.4314824059,-0.1024435389,0.5400575536 H,0,2.1869919396,-0.9895797808,2.4470204435 H,0,2.2548495339,0.7252786523,2.820015862 F,0,-0.6178679144,-1.4020660717,2.4410303648 C,0,-0.9517399814,1.3745793884,2.7328832326 C,0,-2.4643467791,1.3788627351,2.4533870161 H,0,-2.9297286799,0.4465977885,2.7799932925 H,0,-2.9639373451,2.1981847071,2.9763252878 H,0,-2.6756960995,1.4951347086,1.3873091391 H,0,-0.7709324223,1.2956255822,3.8107661691 H,0,-0.5069230305,2.3286310935,2.4257956119 H,0,-0.7385416082,-0.6661822311,-0.4486990178 H,0,-0.2134397942,1.0097887808,-0.3696057913 Recover connectivity data from disk. Numerical evaluation of third derivatives. Nuclear step= 0.010000 Angstroms, electric field step= 0.000333 atomic units, NStep=1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8856 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.5487 calculate D2E/DX2 analytically ! ! R3 R(1,20) 1.0914 calculate D2E/DX2 analytically ! ! R4 R(1,21) 1.0959 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.8871 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.6301 calculate D2E/DX2 analytically ! ! R7 R(2,13) 1.8742 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5501 calculate D2E/DX2 analytically ! ! R9 R(3,10) 1.0949 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.0917 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5422 calculate D2E/DX2 analytically ! ! R12 R(4,8) 1.0958 calculate D2E/DX2 analytically ! ! R13 R(4,9) 1.0932 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.0934 calculate D2E/DX2 analytically ! ! R15 R(5,7) 1.0954 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.5382 calculate D2E/DX2 analytically ! ! R17 R(13,18) 1.0958 calculate D2E/DX2 analytically ! ! R18 R(13,19) 1.0965 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.092 calculate D2E/DX2 analytically ! ! R20 R(14,16) 1.0929 calculate D2E/DX2 analytically ! ! R21 R(14,17) 1.093 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 103.1792 calculate D2E/DX2 analytically ! ! A2 A(2,1,20) 114.2658 calculate D2E/DX2 analytically ! ! A3 A(2,1,21) 109.7035 calculate D2E/DX2 analytically ! ! A4 A(5,1,20) 112.6607 calculate D2E/DX2 analytically ! ! A5 A(5,1,21) 110.03 calculate D2E/DX2 analytically ! ! A6 A(20,1,21) 106.9829 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 96.4544 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 109.9291 calculate D2E/DX2 analytically ! ! A9 A(1,2,13) 116.8824 calculate D2E/DX2 analytically ! ! A10 A(3,2,12) 109.7703 calculate D2E/DX2 analytically ! ! A11 A(3,2,13) 116.9887 calculate D2E/DX2 analytically ! ! A12 A(12,2,13) 106.5138 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 103.745 calculate D2E/DX2 analytically ! ! A14 A(2,3,10) 108.6019 calculate D2E/DX2 analytically ! ! A15 A(2,3,11) 114.8352 calculate D2E/DX2 analytically ! ! A16 A(4,3,10) 110.4033 calculate D2E/DX2 analytically ! ! A17 A(4,3,11) 112.3511 calculate D2E/DX2 analytically ! ! A18 A(10,3,11) 106.871 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 109.0437 calculate D2E/DX2 analytically ! ! A20 A(3,4,8) 109.3402 calculate D2E/DX2 analytically ! ! A21 A(3,4,9) 111.8441 calculate D2E/DX2 analytically ! ! A22 A(5,4,8) 108.833 calculate D2E/DX2 analytically ! ! A23 A(5,4,9) 111.1874 calculate D2E/DX2 analytically ! ! A24 A(8,4,9) 106.514 calculate D2E/DX2 analytically ! ! A25 A(1,5,4) 108.6955 calculate D2E/DX2 analytically ! ! A26 A(1,5,6) 112.0085 calculate D2E/DX2 analytically ! ! A27 A(1,5,7) 109.2407 calculate D2E/DX2 analytically ! ! A28 A(4,5,6) 111.1398 calculate D2E/DX2 analytically ! ! A29 A(4,5,7) 109.0366 calculate D2E/DX2 analytically ! ! A30 A(6,5,7) 106.6562 calculate D2E/DX2 analytically ! ! A31 A(2,13,14) 114.7876 calculate D2E/DX2 analytically ! ! A32 A(2,13,18) 107.9471 calculate D2E/DX2 analytically ! ! A33 A(2,13,19) 107.7793 calculate D2E/DX2 analytically ! ! A34 A(14,13,18) 109.9492 calculate D2E/DX2 analytically ! ! A35 A(14,13,19) 110.2181 calculate D2E/DX2 analytically ! ! A36 A(18,13,19) 105.7376 calculate D2E/DX2 analytically ! ! A37 A(13,14,15) 111.2458 calculate D2E/DX2 analytically ! ! A38 A(13,14,16) 111.3874 calculate D2E/DX2 analytically ! ! A39 A(13,14,17) 111.5713 calculate D2E/DX2 analytically ! ! A40 A(15,14,16) 107.5846 calculate D2E/DX2 analytically ! ! A41 A(15,14,17) 107.4659 calculate D2E/DX2 analytically ! ! A42 A(16,14,17) 107.3713 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 15.2762 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,12) -98.4964 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,13) 139.9842 calculate D2E/DX2 analytically ! ! D4 D(20,1,2,3) 137.933 calculate D2E/DX2 analytically ! ! D5 D(20,1,2,12) 24.1604 calculate D2E/DX2 analytically ! ! D6 D(20,1,2,13) -97.359 calculate D2E/DX2 analytically ! ! D7 D(21,1,2,3) -101.9505 calculate D2E/DX2 analytically ! ! D8 D(21,1,2,12) 144.2768 calculate D2E/DX2 analytically ! ! D9 D(21,1,2,13) 22.7574 calculate D2E/DX2 analytically ! ! D10 D(2,1,5,4) -37.31 calculate D2E/DX2 analytically ! ! D11 D(2,1,5,6) -160.5014 calculate D2E/DX2 analytically ! ! D12 D(2,1,5,7) 81.5599 calculate D2E/DX2 analytically ! ! D13 D(20,1,5,4) -161.0318 calculate D2E/DX2 analytically ! ! D14 D(20,1,5,6) 75.7767 calculate D2E/DX2 analytically ! ! D15 D(20,1,5,7) -42.1619 calculate D2E/DX2 analytically ! ! D16 D(21,1,5,4) 79.6864 calculate D2E/DX2 analytically ! ! D17 D(21,1,5,6) -43.5051 calculate D2E/DX2 analytically ! ! D18 D(21,1,5,7) -161.4437 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 9.9529 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,10) -107.4998 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,11) 132.9497 calculate D2E/DX2 analytically ! ! D22 D(12,2,3,4) 123.8553 calculate D2E/DX2 analytically ! ! D23 D(12,2,3,10) 6.4027 calculate D2E/DX2 analytically ! ! D24 D(12,2,3,11) -113.1478 calculate D2E/DX2 analytically ! ! D25 D(13,2,3,4) -114.677 calculate D2E/DX2 analytically ! ! D26 D(13,2,3,10) 127.8703 calculate D2E/DX2 analytically ! ! D27 D(13,2,3,11) 8.3199 calculate D2E/DX2 analytically ! ! D28 D(1,2,13,14) 62.7136 calculate D2E/DX2 analytically ! ! D29 D(1,2,13,18) -174.2883 calculate D2E/DX2 analytically ! ! D30 D(1,2,13,19) -60.5056 calculate D2E/DX2 analytically ! ! D31 D(3,2,13,14) 176.2674 calculate D2E/DX2 analytically ! ! D32 D(3,2,13,18) -60.7345 calculate D2E/DX2 analytically ! ! D33 D(3,2,13,19) 53.0482 calculate D2E/DX2 analytically ! ! D34 D(12,2,13,14) -60.5775 calculate D2E/DX2 analytically ! ! D35 D(12,2,13,18) 62.4206 calculate D2E/DX2 analytically ! ! D36 D(12,2,13,19) 176.2033 calculate D2E/DX2 analytically ! ! D37 D(2,3,4,5) -33.4745 calculate D2E/DX2 analytically ! ! D38 D(2,3,4,8) 85.4121 calculate D2E/DX2 analytically ! ! D39 D(2,3,4,9) -156.8615 calculate D2E/DX2 analytically ! ! D40 D(10,3,4,5) 82.7162 calculate D2E/DX2 analytically ! ! D41 D(10,3,4,8) -158.3971 calculate D2E/DX2 analytically ! ! D42 D(10,3,4,9) -40.6708 calculate D2E/DX2 analytically ! ! D43 D(11,3,4,5) -158.0918 calculate D2E/DX2 analytically ! ! D44 D(11,3,4,8) -39.2051 calculate D2E/DX2 analytically ! ! D45 D(11,3,4,9) 78.5212 calculate D2E/DX2 analytically ! ! D46 D(3,4,5,1) 48.359 calculate D2E/DX2 analytically ! ! D47 D(3,4,5,6) 172.0704 calculate D2E/DX2 analytically ! ! D48 D(3,4,5,7) -70.639 calculate D2E/DX2 analytically ! ! D49 D(8,4,5,1) -70.8437 calculate D2E/DX2 analytically ! ! D50 D(8,4,5,6) 52.8677 calculate D2E/DX2 analytically ! ! D51 D(8,4,5,7) 170.1583 calculate D2E/DX2 analytically ! ! D52 D(9,4,5,1) 172.136 calculate D2E/DX2 analytically ! ! D53 D(9,4,5,6) -64.1527 calculate D2E/DX2 analytically ! ! D54 D(9,4,5,7) 53.1379 calculate D2E/DX2 analytically ! ! D55 D(2,13,14,15) 59.7497 calculate D2E/DX2 analytically ! ! D56 D(2,13,14,16) 179.7752 calculate D2E/DX2 analytically ! ! D57 D(2,13,14,17) -60.2495 calculate D2E/DX2 analytically ! ! D58 D(18,13,14,15) -62.1677 calculate D2E/DX2 analytically ! ! D59 D(18,13,14,16) 57.8579 calculate D2E/DX2 analytically ! ! D60 D(18,13,14,17) 177.8332 calculate D2E/DX2 analytically ! ! D61 D(19,13,14,15) -178.3462 calculate D2E/DX2 analytically ! ! D62 D(19,13,14,16) -58.3207 calculate D2E/DX2 analytically ! ! D63 D(19,13,14,17) 61.6547 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=1.00D-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 0.000105 0.000367 -0.000125 2 14 0 0.000015 0.000325 1.885470 3 6 0 1.875102 0.000171 2.097689 4 6 0 2.407878 0.260406 0.665467 5 6 0 1.454738 -0.397039 -0.353167 6 1 0 1.718640 -0.118342 -1.376972 7 1 0 1.557545 -1.485609 -0.287691 8 1 0 2.435008 1.339913 0.478916 9 1 0 3.431482 -0.102444 0.540058 10 1 0 2.186992 -0.989580 2.447020 11 1 0 2.254850 0.725279 2.820016 12 9 0 -0.617868 -1.402066 2.441030 13 6 0 -0.951740 1.374579 2.732883 14 6 0 -2.464347 1.378863 2.453387 15 1 0 -2.929729 0.446598 2.779993 16 1 0 -2.963937 2.198185 2.976325 17 1 0 -2.675696 1.495135 1.387309 18 1 0 -0.770932 1.295626 3.810766 19 1 0 -0.506923 2.328631 2.425796 20 1 0 -0.738542 -0.666182 -0.448699 21 1 0 -0.213440 1.009789 -0.369606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Si 1.885595 0.000000 3 C 2.813616 1.887058 0.000000 4 C 2.511574 2.711800 1.550108 0.000000 5 C 1.548718 2.699188 2.518170 1.542182 0.000000 6 H 2.205258 3.689348 3.480201 2.188619 1.093386 7 H 2.171736 3.058845 2.828149 2.163365 1.095373 8 H 2.820038 3.114817 2.174587 1.095843 2.161086 9 H 3.475157 3.687230 2.204329 1.093231 2.189099 10 H 3.427971 2.465384 1.094950 2.187508 2.954379 11 H 3.682738 2.546216 1.091671 2.209436 3.459605 12 F 2.882351 1.630069 2.880807 3.882213 3.621232 13 C 3.203717 1.874172 3.206790 4.099101 4.295751 14 C 3.740788 2.880273 4.567070 5.309066 5.137100 15 H 4.063509 3.095598 4.873523 5.744209 5.454537 16 H 4.740802 3.847800 5.386981 6.160475 6.111088 17 H 3.364404 3.105165 4.842449 5.280941 4.865189 18 H 4.098181 2.445185 3.407980 4.590144 5.015682 19 H 3.400438 2.443348 3.347151 3.984015 4.358902 20 H 1.091378 2.537330 3.709347 3.464085 2.211796 21 H 1.095924 2.479909 3.386573 2.916206 2.182258 6 7 8 9 10 6 H 0.000000 7 H 1.755535 0.000000 8 H 2.466578 3.056338 0.000000 9 H 2.570814 2.471833 1.754164 0.000000 10 H 3.949851 2.849719 3.059654 2.443824 0.000000 11 H 4.314386 3.877126 2.427135 2.695886 1.756266 12 F 4.656647 3.490748 4.548450 4.658321 2.835034 13 C 5.123539 4.858092 4.068370 5.118859 3.939874 14 C 5.866060 5.647506 5.282399 6.373060 5.219628 15 H 6.261538 5.768859 5.905368 6.766370 5.324876 16 H 6.800296 6.683408 6.010183 7.220089 6.080631 17 H 5.436428 5.441580 5.193127 6.369279 5.562601 18 H 5.925361 5.473064 4.623986 5.505672 3.978854 19 H 5.040025 5.116001 3.663723 4.997716 4.274126 20 H 2.683200 2.443235 3.867338 4.322562 4.128986 21 H 2.453650 3.061063 2.800580 3.917908 4.206297 11 12 13 14 15 11 H 0.000000 12 F 3.594681 0.000000 13 C 3.272828 2.811834 0.000000 14 C 4.778326 3.338143 1.538218 0.000000 15 H 5.192217 2.979455 2.185362 1.091957 0.000000 16 H 5.424907 4.330403 2.187814 1.092860 1.762888 17 H 5.191879 3.706583 2.190235 1.093028 1.761684 18 H 3.234538 3.029380 1.095790 2.171879 2.538453 19 H 3.217691 3.732378 1.096531 2.175851 3.088283 20 H 4.645541 2.984397 3.785846 3.947495 4.057590 21 H 4.043153 3.725625 3.209922 3.629337 4.197068 16 17 18 19 20 16 H 0.000000 17 H 1.761345 0.000000 18 H 2.513996 3.088863 0.000000 19 H 2.521313 2.544945 1.747840 0.000000 20 H 4.988765 3.434354 4.689646 4.157556 0.000000 21 H 4.491411 3.063497 4.227057 3.104794 1.758086 21 21 H 0.000000 Stoichiometry C6H13FSi Framework group C1[X(C6H13FSi)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.659464 1.389395 0.250218 2 14 0 0.260387 -0.254774 0.172436 3 6 0 -1.206097 -1.291051 -0.407688 4 6 0 -2.286525 -0.236348 -0.758562 5 6 0 -2.147777 0.964087 0.199577 6 1 0 -2.799298 1.788096 -0.103775 7 1 0 -2.470825 0.660850 1.201341 8 1 0 -2.133570 0.111818 -1.786305 9 1 0 -3.294373 -0.658149 -0.720108 10 1 0 -1.541331 -1.918609 0.424600 11 1 0 -0.992580 -1.960421 -1.243211 12 9 0 0.702294 -0.715704 1.672232 13 6 0 1.810115 -0.309829 -0.880102 14 6 0 2.941305 0.621320 -0.411610 15 1 0 3.259979 0.376954 0.603822 16 1 0 3.817084 0.542253 -1.060534 17 1 0 2.626957 1.668168 -0.413813 18 1 0 2.165012 -1.346268 -0.904586 19 1 0 1.523562 -0.069155 -1.910802 20 1 0 -0.424482 1.993711 1.128108 21 1 0 -0.411542 1.993484 -0.629930 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7071218 1.1096082 1.0815026 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 318 symmetry adapted cartesian basis functions of A symmetry. There are 302 symmetry adapted basis functions of A symmetry. 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9386582487 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.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) = -626.034857418 A.U. after 1 cycles NFock= 1 Conv=0.62D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51668297D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083468463. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.47D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.37D-02 2.39D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.19D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.87D-07 4.57D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.42D-10 1.70D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.28D-13 4.93D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.29D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.50 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -66.10930 -24.64787 -10.17197 -10.17100 -10.16598 Alpha occ. eigenvalues -- -10.16081 -10.15280 -10.15260 -5.27931 -3.64010 Alpha occ. eigenvalues -- -3.63662 -3.63589 -1.16477 -0.80774 -0.76044 Alpha occ. eigenvalues -- -0.71203 -0.65210 -0.62027 -0.57006 -0.51460 Alpha occ. eigenvalues -- -0.47206 -0.46751 -0.44924 -0.44090 -0.43052 Alpha occ. eigenvalues -- -0.41330 -0.40904 -0.39087 -0.37100 -0.36565 Alpha occ. eigenvalues -- -0.35563 -0.35473 -0.34008 -0.33069 -0.28828 Alpha occ. eigenvalues -- -0.28372 Alpha virt. eigenvalues -- -0.00749 0.00509 0.01397 0.01890 0.03326 Alpha virt. eigenvalues -- 0.03657 0.04072 0.05094 0.05548 0.05894 Alpha virt. eigenvalues -- 0.06266 0.07218 0.08215 0.08564 0.08833 Alpha virt. eigenvalues -- 0.09912 0.10346 0.10761 0.11362 0.11570 Alpha virt. eigenvalues -- 0.11923 0.12468 0.12823 0.13473 0.14438 Alpha virt. eigenvalues -- 0.14672 0.15240 0.15686 0.16231 0.16394 Alpha virt. eigenvalues -- 0.17197 0.18168 0.20080 0.20547 0.20806 Alpha virt. eigenvalues -- 0.21160 0.22855 0.22941 0.24351 0.24931 Alpha virt. eigenvalues -- 0.25708 0.26262 0.26759 0.28081 0.29524 Alpha virt. eigenvalues -- 0.30322 0.30514 0.30928 0.32899 0.33453 Alpha virt. eigenvalues -- 0.33969 0.35526 0.36191 0.36942 0.37658 Alpha virt. eigenvalues -- 0.39797 0.41177 0.42061 0.42234 0.43501 Alpha virt. eigenvalues -- 0.44425 0.46188 0.46710 0.47215 0.48903 Alpha virt. eigenvalues -- 0.51202 0.51345 0.52132 0.54721 0.55189 Alpha virt. eigenvalues -- 0.55725 0.57296 0.58151 0.60240 0.60991 Alpha virt. eigenvalues -- 0.62153 0.62997 0.63683 0.63860 0.65073 Alpha virt. eigenvalues -- 0.66344 0.67076 0.67320 0.70550 0.70847 Alpha virt. eigenvalues -- 0.71900 0.72297 0.73415 0.74243 0.75117 Alpha virt. eigenvalues -- 0.75443 0.76407 0.77445 0.80264 0.80933 Alpha virt. eigenvalues -- 0.83221 0.85843 0.86587 0.88229 0.89273 Alpha virt. eigenvalues -- 0.92242 0.94072 0.95535 0.97465 0.98424 Alpha virt. eigenvalues -- 1.04010 1.05340 1.06667 1.08564 1.09040 Alpha virt. eigenvalues -- 1.13124 1.14719 1.15527 1.18228 1.18950 Alpha virt. eigenvalues -- 1.23318 1.23891 1.25447 1.27061 1.28441 Alpha virt. eigenvalues -- 1.29368 1.31077 1.32947 1.35476 1.36876 Alpha virt. eigenvalues -- 1.38139 1.38575 1.39957 1.43556 1.44083 Alpha virt. eigenvalues -- 1.46133 1.47684 1.48677 1.51035 1.52508 Alpha virt. eigenvalues -- 1.57125 1.65110 1.68292 1.69483 1.72964 Alpha virt. eigenvalues -- 1.73782 1.77952 1.80025 1.80539 1.82428 Alpha virt. eigenvalues -- 1.84291 1.86692 1.87276 1.88371 1.89876 Alpha virt. eigenvalues -- 1.91682 1.93563 1.98024 1.99884 2.02068 Alpha virt. eigenvalues -- 2.02908 2.07603 2.09207 2.12002 2.14082 Alpha virt. eigenvalues -- 2.16149 2.18104 2.19684 2.21549 2.22853 Alpha virt. eigenvalues -- 2.23693 2.25752 2.27147 2.28578 2.30693 Alpha virt. eigenvalues -- 2.32580 2.33644 2.35009 2.37580 2.38634 Alpha virt. eigenvalues -- 2.39603 2.42696 2.43700 2.46507 2.47299 Alpha virt. eigenvalues -- 2.51811 2.56414 2.57196 2.60899 2.64468 Alpha virt. eigenvalues -- 2.70414 2.73795 2.75545 2.76776 2.78107 Alpha virt. eigenvalues -- 2.80012 2.80947 2.81542 2.83482 2.84832 Alpha virt. eigenvalues -- 2.87113 2.90120 2.91210 2.98226 3.03600 Alpha virt. eigenvalues -- 3.12030 3.20645 3.21807 3.23707 3.26780 Alpha virt. eigenvalues -- 3.27635 3.28671 3.29458 3.32914 3.35971 Alpha virt. eigenvalues -- 3.40592 3.41884 3.44019 3.44730 3.47410 Alpha virt. eigenvalues -- 3.49566 3.51079 3.52602 3.54720 3.55479 Alpha virt. eigenvalues -- 3.55915 3.58776 3.60680 3.60853 3.63603 Alpha virt. eigenvalues -- 3.65348 3.65862 3.69919 3.72947 3.73956 Alpha virt. eigenvalues -- 3.80086 3.81732 3.85867 3.90927 3.93746 Alpha virt. eigenvalues -- 4.18902 4.19713 4.21145 4.23238 4.23796 Alpha virt. eigenvalues -- 4.27805 4.31094 4.39671 4.41635 4.42210 Alpha virt. eigenvalues -- 4.46360 5.97228 6.40391 6.43807 6.49435 Alpha virt. eigenvalues -- 9.10152 9.10296 9.23270 9.27069 9.46466 Alpha virt. eigenvalues -- 11.54713 11.66560 11.74040 23.85183 23.89533 Alpha virt. eigenvalues -- 23.96526 23.99479 24.01473 24.04325 66.89344 Alpha virt. eigenvalues -- 141.47461 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.761125 0.238733 0.014163 -0.053711 0.042246 -0.024197 2 Si 0.238733 11.529280 0.297719 -0.063267 -0.042821 0.001738 3 C 0.014163 0.297719 5.729601 0.092800 -0.066980 0.012158 4 C -0.053711 -0.063267 0.092800 5.301091 0.125345 -0.032615 5 C 0.042246 -0.042821 -0.066980 0.125345 5.383155 0.399149 6 H -0.024197 0.001738 0.012158 -0.032615 0.399149 0.608640 7 H -0.081753 0.018622 -0.009816 -0.049537 0.463869 -0.040309 8 H -0.008236 0.014310 -0.070025 0.453398 -0.054547 -0.008769 9 H 0.018775 0.003667 -0.018881 0.396413 -0.042621 -0.000699 10 H -0.015244 -0.006590 0.400810 -0.056284 0.020209 -0.000147 11 H 0.000955 -0.034214 0.383696 -0.018249 0.013601 -0.000186 12 F 0.049244 0.290468 0.017304 -0.008189 -0.025371 -0.000070 13 C -0.030054 0.267989 -0.077404 0.071023 -0.017127 -0.000998 14 C 0.043031 -0.112746 -0.003731 0.004125 -0.016775 -0.000152 15 H -0.001446 -0.002852 -0.000621 -0.000458 -0.000468 0.000001 16 H 0.000499 0.007064 0.000729 0.000307 -0.000076 -0.000000 17 H -0.005021 0.000114 -0.002001 -0.000489 0.001962 0.000007 18 H -0.000497 -0.031429 -0.010921 0.001034 0.001528 0.000008 19 H -0.000898 0.001340 0.007497 -0.006333 -0.001769 0.000031 20 H 0.396459 -0.029297 -0.001284 0.014151 -0.015663 -0.001318 21 H 0.373999 -0.010498 -0.014294 0.013377 -0.035448 -0.012368 7 8 9 10 11 12 1 C -0.081753 -0.008236 0.018775 -0.015244 0.000955 0.049244 2 Si 0.018622 0.014310 0.003667 -0.006590 -0.034214 0.290468 3 C -0.009816 -0.070025 -0.018881 0.400810 0.383696 0.017304 4 C -0.049537 0.453398 0.396413 -0.056284 -0.018249 -0.008189 5 C 0.463869 -0.054547 -0.042621 0.020209 0.013601 -0.025371 6 H -0.040309 -0.008769 -0.000699 -0.000147 -0.000186 -0.000070 7 H 0.588014 0.007966 -0.007834 0.000814 -0.000246 -0.000651 8 H 0.007966 0.604622 -0.040332 0.007614 -0.010806 -0.000154 9 H -0.007834 -0.040332 0.604950 -0.011540 -0.000669 -0.000045 10 H 0.000814 0.007614 -0.011540 0.563043 -0.030089 -0.001547 11 H -0.000246 -0.010806 -0.000669 -0.030089 0.575121 0.000669 12 F -0.000651 -0.000154 -0.000045 -0.001547 0.000669 9.253201 13 C 0.000840 -0.001128 -0.001453 -0.001259 0.001468 -0.023503 14 C -0.000692 -0.000122 0.000348 -0.001714 0.002823 -0.020187 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003297 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000234 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000508 18 H 0.000003 0.000057 -0.000001 0.000029 0.001409 -0.003723 19 H 0.000000 0.000171 0.000022 0.000037 0.000433 0.002366 20 H -0.008450 -0.000140 -0.000178 0.000020 0.000007 -0.002600 21 H 0.007512 0.001012 -0.000134 -0.000136 -0.000177 0.000630 13 14 15 16 17 18 1 C -0.030054 0.043031 -0.001446 0.000499 -0.005021 -0.000497 2 Si 0.267989 -0.112746 -0.002852 0.007064 0.000114 -0.031429 3 C -0.077404 -0.003731 -0.000621 0.000729 -0.002001 -0.010921 4 C 0.071023 0.004125 -0.000458 0.000307 -0.000489 0.001034 5 C -0.017127 -0.016775 -0.000468 -0.000076 0.001962 0.001528 6 H -0.000998 -0.000152 0.000001 -0.000000 0.000007 0.000008 7 H 0.000840 -0.000692 0.000003 -0.000000 0.000006 0.000003 8 H -0.001128 -0.000122 0.000003 -0.000001 0.000010 0.000057 9 H -0.001453 0.000348 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001259 -0.001714 0.000006 0.000004 0.000001 0.000029 11 H 0.001468 0.002823 0.000005 -0.000015 0.000015 0.001409 12 F -0.023503 -0.020187 0.003297 -0.000234 -0.000508 -0.003723 13 C 5.537908 0.072790 -0.069327 -0.028772 -0.045790 0.413406 14 C 0.072790 5.339422 0.444961 0.396278 0.415639 -0.026768 15 H -0.069327 0.444961 0.547972 -0.031155 -0.031761 -0.005095 16 H -0.028772 0.396278 -0.031155 0.586902 -0.032751 -0.007438 17 H -0.045790 0.415639 -0.031761 -0.032751 0.577140 0.007488 18 H 0.413406 -0.026768 -0.005095 -0.007438 0.007488 0.572248 19 H 0.377899 -0.039633 0.007424 -0.007825 -0.005884 -0.035214 20 H -0.004174 0.001971 0.000073 0.000009 -0.000203 -0.000100 21 H 0.009822 -0.002915 0.000086 -0.000100 0.000593 -0.000046 19 20 21 1 C -0.000898 0.396459 0.373999 2 Si 0.001340 -0.029297 -0.010498 3 C 0.007497 -0.001284 -0.014294 4 C -0.006333 0.014151 0.013377 5 C -0.001769 -0.015663 -0.035448 6 H 0.000031 -0.001318 -0.012368 7 H 0.000000 -0.008450 0.007512 8 H 0.000171 -0.000140 0.001012 9 H 0.000022 -0.000178 -0.000134 10 H 0.000037 0.000020 -0.000136 11 H 0.000433 0.000007 -0.000177 12 F 0.002366 -0.002600 0.000630 13 C 0.377899 -0.004174 0.009822 14 C -0.039633 0.001971 -0.002915 15 H 0.007424 0.000073 0.000086 16 H -0.007825 0.000009 -0.000100 17 H -0.005884 -0.000203 0.000593 18 H -0.035214 -0.000100 -0.000046 19 H 0.579626 0.000100 -0.000067 20 H 0.000100 0.561056 -0.031815 21 H -0.000067 -0.031815 0.577982 Mulliken charges: 1 1 C -0.718171 2 Si 1.662669 3 C -0.680518 4 C -0.183933 5 C -0.131398 6 H 0.100093 7 H 0.111638 8 H 0.105096 9 H 0.100212 10 H 0.131963 11 H 0.114449 12 F -0.530399 13 C -0.452156 14 C -0.495956 15 H 0.139349 16 H 0.116577 17 H 0.121433 18 H 0.124021 19 H 0.120674 20 H 0.121376 21 H 0.122982 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473813 2 Si 1.662669 3 C -0.434107 4 C 0.021375 5 C 0.080333 12 F -0.530399 13 C -0.207461 14 C -0.118597 APT charges: 1 1 C -0.294173 2 Si 1.581159 3 C -0.291187 4 C 0.115265 5 C 0.120462 6 H -0.059612 7 H -0.039926 8 H -0.044853 9 H -0.054482 10 H -0.019776 11 H -0.002915 12 F -0.695650 13 C -0.276815 14 C 0.091138 15 H -0.007637 16 H -0.046752 17 H -0.015170 18 H -0.026067 19 H -0.013837 20 H -0.008662 21 H -0.010512 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313347 2 Si 1.581159 3 C -0.313878 4 C 0.015930 5 C 0.020925 12 F -0.695650 13 C -0.316718 14 C 0.021579 Electronic spatial extent (au): = 1312.7528 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3877 Y= 0.5043 Z= -1.7669 Tot= 1.8779 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2740 YY= -57.9126 ZZ= -60.6564 XY= 0.3449 XZ= -1.9457 YZ= 1.3245 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3403 YY= 0.7017 ZZ= -2.0421 XY= 0.3449 XZ= -1.9457 YZ= 1.3245 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0890 YYY= -6.4675 ZZZ= 4.9928 XYY= 2.1203 XXY= -3.2705 XXZ= 4.4423 XZZ= -1.2345 YZZ= 2.0577 YYZ= 3.0955 XYZ= 2.4053 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.4270 YYYY= -363.3891 ZZZZ= -288.9770 XXXY= -7.3976 XXXZ= 3.9657 YYYX= -6.3746 YYYZ= -8.9170 ZZZX= 2.2693 ZZZY= -3.1443 XXYY= -256.2406 XXZZ= -242.0971 YYZZ= -107.1557 XXYZ= -5.0572 YYXZ= 1.6705 ZZXY= 1.3582 N-N= 4.849386582487D+02 E-N=-2.446226610137D+03 KE= 6.240394353463D+02 Exact polarizability: 108.075 0.779 88.510 -0.633 2.806 80.900 Approx polarizability: 132.847 -0.446 124.777 -0.209 0.461 122.102 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 --- -1.8685 -0.0021 -0.0018 -0.0013 7.9906 9.7914 Low frequencies --- 54.5826 75.0621 115.6486 Diagonal vibrational polarizability: 18.3688386 9.6761294 7.6839622 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 -- 54.5633 75.0515 115.6471 Red. masses -- 2.7860 2.2873 2.8698 Frc consts -- 0.0049 0.0076 0.0226 IR Inten -- 0.0634 0.6957 0.3954 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 -0.09 -0.07 0.00 0.09 0.08 -0.01 -0.10 2 14 0.00 0.05 -0.08 -0.01 0.03 0.05 -0.00 -0.06 -0.04 3 6 0.02 -0.00 -0.04 0.00 -0.01 0.07 -0.09 -0.03 0.13 4 6 -0.09 -0.06 0.11 0.06 -0.02 -0.10 -0.04 -0.00 0.05 5 6 -0.03 -0.06 0.10 -0.06 -0.01 -0.10 0.05 0.09 -0.07 6 1 -0.11 -0.09 0.18 -0.02 -0.01 -0.19 0.12 0.11 -0.17 7 1 0.11 -0.07 0.14 -0.19 0.00 -0.14 0.02 0.23 -0.04 8 1 -0.25 -0.04 0.10 0.19 -0.04 -0.09 -0.04 -0.12 0.01 9 1 -0.06 -0.12 0.25 0.05 -0.01 -0.22 -0.06 0.06 0.12 10 1 0.14 -0.09 -0.06 -0.07 0.09 0.12 -0.09 0.10 0.23 11 1 0.01 0.07 -0.11 0.04 -0.10 0.16 -0.19 -0.16 0.21 12 9 -0.01 0.09 -0.06 0.12 0.02 0.00 0.10 -0.06 -0.07 13 6 0.03 0.04 -0.03 -0.10 0.08 -0.08 -0.01 0.05 -0.04 14 6 0.12 -0.15 0.17 0.04 -0.13 0.01 -0.13 0.09 0.19 15 1 0.03 -0.34 0.15 0.11 -0.38 -0.07 -0.17 -0.06 0.17 16 1 0.14 -0.16 0.20 -0.03 -0.08 -0.09 -0.07 0.29 0.23 17 1 0.24 -0.12 0.31 0.15 -0.10 0.27 -0.24 0.05 0.35 18 1 -0.08 0.01 -0.17 -0.20 0.05 -0.31 0.08 0.08 -0.15 19 1 0.11 0.22 -0.01 -0.16 0.31 -0.01 0.04 0.17 -0.03 20 1 0.02 0.09 -0.15 -0.17 -0.07 0.17 0.12 0.03 -0.14 21 1 -0.17 -0.03 -0.16 0.02 0.09 0.17 0.13 -0.09 -0.13 4 5 6 A A A Frequencies -- 168.9240 205.2852 255.2052 Red. masses -- 1.5547 2.8650 2.3873 Frc consts -- 0.0261 0.0711 0.0916 IR Inten -- 1.4937 3.1379 5.2022 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.06 0.04 -0.04 0.02 -0.02 0.01 -0.04 2 14 -0.01 0.02 -0.03 -0.01 -0.05 -0.02 -0.01 0.01 0.08 3 6 -0.03 0.01 0.01 -0.02 -0.02 -0.08 0.05 0.04 -0.16 4 6 -0.01 0.02 -0.03 0.07 0.08 -0.08 -0.08 -0.01 0.03 5 6 -0.04 -0.01 0.01 0.05 -0.07 0.10 -0.03 0.06 -0.06 6 1 -0.04 -0.01 0.02 -0.01 -0.05 0.29 0.01 0.06 -0.16 7 1 -0.07 -0.05 -0.01 0.15 -0.26 0.08 -0.07 0.18 -0.04 8 1 0.05 0.04 -0.01 0.21 0.22 -0.01 -0.30 -0.05 -0.01 9 1 -0.01 0.02 -0.09 0.05 0.12 -0.26 -0.04 -0.08 0.23 10 1 -0.04 0.06 0.04 -0.12 -0.05 -0.15 0.07 -0.29 -0.40 11 1 -0.04 -0.03 0.04 0.02 0.04 -0.11 0.22 0.34 -0.36 12 9 0.11 0.03 -0.06 0.05 0.20 0.04 0.17 -0.02 0.03 13 6 0.02 -0.06 0.02 -0.04 -0.10 -0.04 -0.06 -0.04 0.06 14 6 -0.03 -0.02 0.05 -0.16 -0.02 0.06 -0.06 -0.03 0.01 15 1 -0.38 0.31 0.24 -0.03 -0.20 -0.02 0.01 -0.05 -0.02 16 1 0.18 -0.35 0.36 -0.20 0.29 -0.03 -0.10 0.04 -0.05 17 1 0.09 0.01 -0.43 -0.34 -0.08 0.33 -0.10 -0.04 0.07 18 1 0.00 -0.07 0.21 0.02 -0.08 -0.04 -0.06 -0.05 0.11 19 1 0.15 -0.19 -0.05 -0.04 -0.09 -0.04 -0.07 -0.10 0.05 20 1 -0.06 -0.07 0.12 0.11 -0.09 0.04 -0.05 0.14 -0.13 21 1 -0.05 0.09 0.12 -0.04 0.01 0.04 0.05 -0.13 -0.12 7 8 9 A A A Frequencies -- 257.2891 276.9397 317.3366 Red. masses -- 1.6633 1.8985 4.0707 Frc consts -- 0.0649 0.0858 0.2415 IR Inten -- 0.2940 2.6124 7.0376 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.05 0.06 -0.03 0.14 0.01 0.16 0.02 2 14 0.00 0.02 -0.04 0.01 -0.03 -0.04 0.02 0.15 -0.02 3 6 -0.04 0.02 0.03 0.03 -0.04 -0.04 0.19 0.02 0.07 4 6 -0.05 0.00 -0.00 -0.03 -0.06 0.07 0.14 -0.08 0.04 5 6 -0.07 0.01 -0.01 0.03 0.07 -0.07 0.05 -0.02 -0.00 6 1 -0.04 0.02 -0.05 0.16 0.08 -0.29 -0.04 -0.10 -0.03 7 1 -0.12 0.03 -0.03 -0.16 0.25 -0.08 0.08 -0.02 0.01 8 1 -0.05 -0.02 -0.01 -0.21 -0.17 0.01 0.11 -0.11 0.03 9 1 -0.05 -0.01 0.00 -0.02 -0.07 0.27 0.15 -0.13 0.06 10 1 -0.01 0.10 0.10 0.12 -0.14 -0.09 0.28 0.02 0.10 11 1 -0.10 -0.06 0.08 0.02 0.05 -0.12 0.27 0.02 0.09 12 9 0.04 -0.00 -0.06 -0.06 0.09 0.01 -0.08 -0.11 -0.08 13 6 0.10 -0.09 0.09 0.01 -0.01 -0.05 -0.09 -0.13 -0.04 14 6 0.06 0.02 -0.01 -0.02 -0.00 0.01 -0.21 -0.08 0.04 15 1 0.39 -0.18 -0.16 -0.08 0.01 0.03 -0.20 -0.17 0.02 16 1 -0.11 0.34 -0.28 0.02 -0.00 0.06 -0.17 0.14 0.06 17 1 -0.13 -0.04 0.35 -0.03 -0.01 -0.02 -0.35 -0.12 0.18 18 1 0.12 -0.09 0.33 0.02 -0.00 -0.09 -0.14 -0.15 0.16 19 1 0.20 -0.30 0.01 0.01 0.03 -0.04 -0.01 -0.26 -0.09 20 1 -0.08 -0.10 0.12 -0.01 -0.33 0.37 -0.07 0.13 0.05 21 1 -0.05 0.11 0.13 0.19 0.25 0.38 -0.03 0.21 0.05 10 11 12 A A A Frequencies -- 444.5571 495.6893 591.5213 Red. masses -- 4.3579 2.0230 2.4636 Frc consts -- 0.5074 0.2929 0.5079 IR Inten -- 19.2737 2.0893 3.5037 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.07 0.00 -0.09 -0.02 0.00 -0.03 0.22 -0.04 2 14 0.20 -0.01 0.02 -0.01 -0.05 -0.03 -0.03 -0.00 0.03 3 6 0.03 0.20 0.01 0.07 -0.07 0.03 -0.11 -0.12 0.03 4 6 -0.11 0.05 -0.03 0.13 0.05 0.10 -0.01 -0.02 0.00 5 6 -0.16 -0.00 -0.01 -0.12 0.11 0.06 0.01 0.00 -0.02 6 1 -0.07 0.06 -0.03 -0.00 0.08 -0.29 -0.18 -0.09 0.11 7 1 -0.23 0.00 -0.03 -0.32 0.36 0.07 0.19 -0.09 0.01 8 1 -0.20 0.07 -0.04 0.42 0.17 0.19 0.11 -0.05 0.01 9 1 -0.04 -0.11 0.01 0.12 0.05 -0.26 -0.07 0.11 -0.08 10 1 0.05 0.31 0.11 0.08 -0.25 -0.11 -0.20 -0.41 -0.23 11 1 -0.07 0.04 0.10 0.06 0.14 -0.15 0.08 0.17 -0.16 12 9 -0.04 -0.03 0.13 -0.02 0.01 -0.02 0.02 -0.04 0.07 13 6 0.12 -0.12 -0.21 0.03 -0.01 -0.03 0.12 -0.06 -0.13 14 6 -0.07 -0.02 0.01 0.01 0.00 -0.00 0.05 0.02 -0.00 15 1 -0.26 -0.01 0.07 -0.00 -0.01 -0.00 -0.04 0.02 0.03 16 1 0.10 0.18 0.21 0.02 0.02 0.01 0.13 0.15 0.10 17 1 -0.25 -0.07 0.00 0.00 -0.00 0.01 -0.06 -0.01 0.01 18 1 0.18 -0.08 -0.38 0.04 -0.00 0.00 0.18 -0.03 -0.20 19 1 -0.00 0.06 -0.13 0.06 -0.03 -0.04 0.14 0.03 -0.12 20 1 -0.16 0.07 -0.08 0.06 0.13 -0.14 -0.15 0.01 0.14 21 1 -0.17 -0.12 -0.06 -0.16 -0.18 -0.13 -0.03 0.44 0.12 13 14 15 A A A Frequencies -- 655.5601 705.2715 714.9744 Red. masses -- 1.8336 2.2535 1.7117 Frc consts -- 0.4643 0.6604 0.5155 IR Inten -- 8.4155 57.3656 28.2971 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.09 -0.08 0.04 -0.13 -0.06 -0.03 -0.01 -0.11 2 14 0.02 -0.08 -0.04 0.10 0.10 0.01 0.06 -0.03 -0.04 3 6 0.06 0.05 0.00 -0.11 -0.03 0.08 0.01 0.01 0.03 4 6 0.02 0.02 0.02 -0.06 -0.01 0.02 -0.00 0.03 0.02 5 6 -0.04 0.03 -0.00 -0.01 -0.05 -0.01 -0.03 0.02 -0.01 6 1 -0.17 -0.04 0.08 0.13 0.05 -0.06 -0.11 -0.01 0.10 7 1 0.09 -0.03 0.02 -0.04 0.07 0.01 0.12 -0.03 0.02 8 1 -0.02 0.02 0.01 0.29 0.05 0.09 0.05 0.03 0.03 9 1 0.06 -0.07 0.04 -0.14 0.14 -0.32 0.01 -0.01 -0.05 10 1 0.10 0.10 0.06 -0.12 -0.42 -0.22 0.01 -0.07 -0.04 11 1 0.01 -0.01 0.04 0.06 0.33 -0.18 -0.01 0.09 -0.04 12 9 0.02 0.00 -0.02 -0.02 -0.00 -0.06 0.01 -0.03 0.08 13 6 -0.02 -0.05 0.15 -0.02 -0.02 0.08 -0.09 0.11 -0.01 14 6 -0.02 -0.01 0.01 -0.03 -0.02 0.01 -0.03 -0.00 -0.01 15 1 0.14 0.21 0.01 0.06 0.11 0.01 -0.10 -0.26 -0.05 16 1 -0.11 -0.06 -0.12 -0.07 -0.01 -0.06 -0.04 -0.17 0.01 17 1 -0.10 -0.04 -0.17 -0.09 -0.04 -0.09 0.25 0.08 0.15 18 1 -0.02 -0.02 -0.39 -0.09 -0.04 -0.15 -0.05 0.11 0.51 19 1 -0.28 0.38 0.31 -0.15 0.19 0.16 0.05 -0.37 -0.15 20 1 -0.06 -0.19 0.13 0.07 -0.31 0.06 -0.03 -0.34 0.13 21 1 -0.09 0.41 0.13 0.02 0.07 0.07 0.01 0.32 0.14 16 17 18 A A A Frequencies -- 721.1799 789.3744 849.3884 Red. masses -- 2.6860 2.8497 2.8125 Frc consts -- 0.8231 1.0462 1.1955 IR Inten -- 19.9740 87.0445 32.8914 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.11 -0.05 0.03 -0.11 -0.12 -0.14 -0.08 -0.08 2 14 -0.11 -0.05 0.04 -0.12 0.10 -0.04 -0.00 0.01 0.10 3 6 0.09 0.19 0.17 0.05 -0.00 -0.09 -0.05 0.04 -0.08 4 6 -0.00 0.02 -0.01 0.01 -0.02 0.03 0.15 0.09 0.16 5 6 -0.01 -0.01 -0.03 -0.02 0.01 0.05 0.11 -0.10 -0.09 6 1 -0.04 0.04 0.19 0.10 0.03 -0.10 0.02 -0.22 -0.22 7 1 0.13 -0.17 -0.04 -0.02 0.22 0.11 0.13 0.03 -0.04 8 1 -0.02 -0.08 -0.05 0.10 0.18 0.11 -0.02 0.12 0.14 9 1 0.07 -0.12 0.04 0.01 -0.05 -0.16 0.11 0.19 0.32 10 1 0.03 -0.15 -0.13 0.18 0.25 0.16 -0.13 0.20 0.01 11 1 0.54 0.49 0.04 -0.10 -0.24 0.07 -0.46 -0.07 -0.09 12 9 -0.02 0.02 -0.07 0.06 -0.06 0.15 -0.02 0.02 -0.08 13 6 0.04 -0.03 -0.07 0.05 -0.05 -0.03 0.02 -0.01 -0.03 14 6 0.05 0.03 0.00 0.03 -0.00 -0.00 0.02 0.00 -0.01 15 1 0.01 0.00 0.01 0.01 0.10 0.03 -0.07 -0.03 0.01 16 1 0.09 0.07 0.04 0.06 0.14 0.03 0.09 0.08 0.08 17 1 0.03 0.02 0.02 -0.14 -0.05 -0.05 -0.02 -0.01 0.04 18 1 0.14 0.01 -0.06 -0.03 -0.06 -0.18 0.01 -0.02 0.00 19 1 0.14 -0.03 -0.10 0.05 0.13 0.00 -0.05 -0.06 -0.02 20 1 0.04 -0.29 0.07 0.27 -0.54 0.11 -0.40 -0.22 0.09 21 1 0.12 0.02 0.07 0.06 0.18 0.10 -0.03 0.11 0.09 19 20 21 A A A Frequencies -- 852.4604 865.1000 930.9881 Red. masses -- 3.2942 2.2195 1.1986 Frc consts -- 1.4104 0.9787 0.6121 IR Inten -- 71.8446 28.0560 1.2244 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.04 -0.08 0.14 0.10 -0.03 0.01 -0.01 0.03 2 14 0.03 0.01 0.15 -0.00 -0.05 0.07 -0.01 -0.01 -0.00 3 6 0.11 -0.19 -0.06 -0.04 0.12 -0.07 0.03 0.01 -0.02 4 6 -0.06 0.02 -0.08 -0.06 -0.12 0.03 -0.06 -0.01 0.06 5 6 -0.10 0.17 0.07 -0.05 -0.10 0.05 -0.02 0.03 -0.08 6 1 -0.16 0.23 0.35 0.06 -0.17 -0.34 -0.21 -0.01 0.23 7 1 0.14 0.02 0.11 -0.16 0.32 0.14 0.32 -0.11 -0.00 8 1 -0.17 0.06 -0.08 0.25 0.22 0.18 0.32 -0.04 0.10 9 1 -0.01 -0.09 -0.02 -0.06 -0.18 -0.44 -0.12 0.10 -0.28 10 1 -0.06 0.08 0.09 0.09 0.20 0.06 0.45 -0.02 0.14 11 1 0.01 -0.45 0.13 -0.05 -0.01 0.04 -0.22 0.02 -0.09 12 9 -0.04 0.03 -0.14 -0.01 0.02 -0.06 0.00 0.01 0.00 13 6 0.02 -0.01 -0.04 -0.01 0.00 -0.02 0.00 0.00 -0.00 14 6 0.01 0.00 -0.02 0.01 0.02 -0.01 0.01 -0.01 -0.00 15 1 -0.12 -0.08 0.01 -0.08 -0.13 -0.01 -0.00 0.04 0.01 16 1 0.12 0.09 0.12 0.05 -0.04 0.06 0.02 0.06 0.01 17 1 -0.01 0.00 0.07 0.14 0.06 0.09 -0.08 -0.03 -0.02 18 1 0.04 -0.01 0.03 0.16 0.06 0.04 -0.09 -0.03 0.01 19 1 -0.10 -0.10 -0.02 -0.09 -0.12 -0.02 0.02 0.01 -0.01 20 1 0.20 -0.35 0.09 0.06 0.03 0.04 -0.24 0.10 0.01 21 1 0.17 0.15 0.10 0.04 0.22 0.03 0.40 -0.18 0.01 22 23 24 A A A Frequencies -- 954.0761 973.8996 981.3729 Red. masses -- 1.6860 1.4060 1.3986 Frc consts -- 0.9042 0.7857 0.7936 IR Inten -- 1.1094 3.5342 6.7884 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.01 -0.01 0.00 0.00 -0.02 -0.01 -0.01 0.01 2 14 -0.01 -0.02 -0.00 0.00 -0.01 0.03 -0.02 0.03 -0.00 3 6 0.07 -0.04 0.01 0.01 -0.00 -0.01 -0.01 -0.00 -0.01 4 6 -0.14 0.04 -0.03 -0.01 -0.00 0.00 0.02 0.00 0.01 5 6 0.15 -0.02 0.02 0.00 -0.01 0.01 -0.01 0.01 -0.02 6 1 0.40 0.14 -0.09 0.01 -0.02 -0.04 -0.06 0.01 0.06 7 1 -0.01 0.20 0.04 0.04 0.09 0.05 0.02 -0.09 -0.04 8 1 0.06 0.17 0.04 -0.03 0.11 0.04 0.03 -0.08 -0.02 9 1 -0.23 0.27 -0.17 0.00 -0.04 -0.04 0.00 0.05 0.04 10 1 0.28 -0.02 0.12 -0.09 0.05 -0.01 0.09 -0.01 0.03 11 1 0.34 -0.10 0.13 0.05 -0.06 0.04 -0.08 0.02 -0.04 12 9 0.00 0.00 -0.00 -0.01 0.00 -0.01 0.01 -0.00 0.00 13 6 0.00 -0.01 0.01 0.07 0.09 -0.02 0.11 -0.00 0.05 14 6 -0.01 0.01 -0.01 -0.10 -0.10 0.03 -0.12 -0.01 -0.05 15 1 -0.04 -0.07 -0.01 0.25 0.19 -0.02 -0.15 -0.32 -0.11 16 1 0.01 -0.05 0.02 -0.32 -0.16 -0.27 -0.13 -0.34 -0.02 17 1 0.08 0.03 0.04 -0.15 -0.11 -0.24 0.31 0.11 0.10 18 1 0.11 0.03 -0.03 0.03 0.07 0.08 0.65 0.20 -0.18 19 1 -0.07 -0.02 0.02 0.66 0.20 -0.15 -0.11 0.04 0.11 20 1 -0.37 0.08 0.00 -0.09 -0.02 0.02 0.09 -0.02 -0.01 21 1 -0.30 0.11 0.02 0.06 0.03 0.02 0.04 -0.07 -0.01 25 26 27 A A A Frequencies -- 1023.1762 1026.6274 1054.4085 Red. masses -- 2.7044 2.0473 1.0840 Frc consts -- 1.6681 1.2713 0.7101 IR Inten -- 5.1527 34.7969 12.7770 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.03 -0.00 0.07 0.03 -0.00 -0.01 -0.01 0.01 2 14 -0.00 0.01 -0.00 -0.02 -0.02 -0.00 0.00 0.01 -0.04 3 6 0.11 -0.10 0.03 0.03 -0.03 0.03 0.01 -0.02 0.02 4 6 -0.06 0.20 0.06 -0.03 0.09 0.01 -0.00 0.00 0.01 5 6 -0.12 -0.15 -0.08 -0.04 -0.08 -0.03 -0.01 -0.00 0.00 6 1 -0.20 -0.26 -0.21 -0.04 -0.11 -0.13 -0.12 -0.12 -0.07 7 1 -0.23 -0.16 -0.12 -0.21 -0.12 -0.09 0.25 0.24 0.16 8 1 -0.18 0.32 0.08 -0.06 0.06 -0.00 -0.14 0.34 0.10 9 1 -0.11 0.33 0.17 -0.06 0.17 0.09 0.07 -0.18 -0.04 10 1 0.04 -0.05 0.05 0.11 -0.06 0.03 -0.42 0.05 -0.11 11 1 0.08 -0.12 0.04 0.05 0.01 0.00 0.28 -0.07 0.12 12 9 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 13 6 -0.08 -0.08 -0.05 0.12 0.14 0.08 0.02 0.00 0.03 14 6 0.02 0.07 0.07 -0.03 -0.12 -0.12 -0.00 -0.00 -0.03 15 1 0.24 0.07 -0.00 -0.40 -0.11 0.01 -0.11 -0.07 -0.01 16 1 -0.14 -0.18 -0.12 0.26 0.32 0.22 0.06 0.02 0.06 17 1 0.25 0.13 -0.02 -0.42 -0.23 0.04 -0.01 -0.00 0.05 18 1 0.12 -0.01 -0.09 -0.19 0.02 0.14 0.01 0.00 -0.03 19 1 0.08 -0.01 -0.07 -0.11 0.02 0.11 -0.12 0.00 0.07 20 1 0.08 0.04 0.00 0.16 0.00 -0.01 -0.31 0.08 0.02 21 1 0.15 0.01 -0.01 -0.09 0.07 -0.02 0.42 -0.15 0.03 28 29 30 A A A Frequencies -- 1104.9249 1182.6498 1225.4825 Red. masses -- 1.2160 1.6410 1.4920 Frc consts -- 0.8747 1.3523 1.3201 IR Inten -- 48.8002 3.6197 0.3944 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.02 0.02 0.11 -0.07 -0.03 -0.03 0.03 -0.05 2 14 0.02 -0.01 0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 3 6 -0.07 0.02 -0.04 -0.12 -0.01 -0.07 -0.05 -0.01 0.05 4 6 0.01 -0.04 -0.00 0.09 -0.00 0.03 0.04 0.04 -0.12 5 6 0.03 0.03 0.01 -0.09 0.04 0.02 -0.01 -0.05 0.12 6 1 -0.31 -0.31 -0.17 -0.02 0.13 0.13 0.09 -0.08 -0.18 7 1 0.05 0.02 0.01 -0.08 -0.10 -0.02 -0.13 0.21 0.16 8 1 0.03 0.01 0.02 0.01 -0.13 -0.02 -0.19 -0.09 -0.20 9 1 -0.17 0.40 0.08 0.03 0.13 0.16 0.07 -0.01 0.19 10 1 0.16 0.06 0.08 0.24 0.07 0.14 0.49 -0.18 0.14 11 1 0.46 -0.05 0.16 0.56 -0.08 0.16 -0.19 0.16 -0.13 12 9 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 13 6 -0.01 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 14 6 0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 15 1 0.03 0.02 0.01 -0.00 0.00 0.00 0.01 0.00 -0.00 16 1 -0.02 0.00 -0.01 0.00 0.00 -0.00 -0.01 -0.01 -0.01 17 1 -0.01 -0.00 -0.02 -0.01 -0.01 0.00 0.02 0.01 0.00 18 1 -0.02 -0.01 0.02 0.01 0.01 0.00 -0.02 -0.01 -0.01 19 1 -0.01 -0.01 -0.01 0.01 -0.00 -0.00 -0.01 -0.01 0.00 20 1 0.45 -0.17 0.00 -0.56 0.17 -0.02 -0.21 -0.06 0.05 21 1 0.16 -0.15 -0.03 -0.15 0.18 0.06 0.52 -0.08 0.02 31 32 33 A A A Frequencies -- 1265.0777 1276.3047 1283.9112 Red. masses -- 1.2442 1.5018 1.3305 Frc consts -- 1.1732 1.4414 1.2922 IR Inten -- 1.4925 4.8825 8.1098 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 -0.01 -0.01 0.00 -0.01 0.06 -0.05 -0.01 2 14 0.01 -0.01 0.00 0.01 0.01 -0.01 -0.01 0.00 -0.01 3 6 0.01 0.01 -0.00 0.02 0.01 -0.00 0.09 0.03 0.02 4 6 -0.00 -0.01 -0.00 0.00 -0.01 -0.01 -0.01 -0.05 -0.05 5 6 0.00 0.01 0.01 -0.01 -0.00 0.02 -0.01 0.04 0.07 6 1 -0.03 -0.03 -0.02 0.01 0.01 -0.00 -0.30 -0.26 -0.15 7 1 -0.03 -0.00 0.00 -0.02 0.02 0.02 0.03 0.13 0.11 8 1 0.03 -0.06 -0.01 0.04 -0.08 -0.02 0.10 -0.28 -0.11 9 1 -0.04 0.08 0.01 -0.06 0.14 0.03 -0.25 0.52 0.10 10 1 -0.04 0.02 -0.02 -0.08 0.02 -0.03 -0.29 0.02 -0.15 11 1 -0.02 -0.01 0.00 -0.05 -0.01 -0.01 -0.25 -0.00 -0.04 12 9 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 13 6 0.01 -0.06 0.05 -0.17 -0.02 0.07 0.03 0.01 -0.02 14 6 -0.04 0.08 -0.08 0.07 -0.03 -0.06 -0.00 -0.01 0.02 15 1 -0.19 -0.27 -0.11 -0.20 0.06 0.05 0.05 0.02 0.01 16 1 0.10 -0.14 0.14 0.20 0.22 0.10 -0.04 -0.02 -0.03 17 1 0.20 0.15 0.22 -0.20 -0.11 0.09 -0.00 -0.01 -0.04 18 1 -0.47 -0.23 -0.08 0.59 0.25 -0.16 -0.02 -0.00 0.03 19 1 0.54 0.34 0.01 0.50 0.07 -0.10 -0.15 -0.06 0.02 20 1 -0.03 -0.00 0.00 -0.04 -0.00 0.01 -0.28 0.09 -0.02 21 1 -0.01 0.02 0.00 0.08 -0.02 0.01 -0.11 0.10 0.05 34 35 36 A A A Frequencies -- 1287.6555 1345.1997 1350.9260 Red. masses -- 1.1918 1.3716 1.2684 Frc consts -- 1.1643 1.4624 1.3638 IR Inten -- 0.9037 1.6433 1.0429 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.06 -0.04 -0.00 0.02 0.02 0.00 -0.01 -0.03 2 14 0.00 -0.01 -0.01 -0.00 -0.01 0.00 -0.00 0.00 -0.00 3 6 0.03 0.02 -0.03 0.01 0.02 0.02 0.00 0.01 0.03 4 6 -0.00 -0.02 0.05 0.07 -0.09 -0.03 0.02 -0.10 -0.02 5 6 -0.02 -0.04 0.03 -0.10 -0.06 -0.06 0.05 0.08 0.02 6 1 0.35 0.29 0.14 0.29 0.37 0.25 -0.08 -0.03 -0.02 7 1 -0.35 -0.21 -0.12 0.32 0.26 0.17 -0.37 -0.46 -0.27 8 1 0.21 -0.27 0.01 -0.18 0.35 0.08 -0.20 0.62 0.19 9 1 -0.10 0.22 0.03 -0.15 0.47 0.18 -0.07 0.10 0.01 10 1 -0.30 0.11 -0.10 0.05 -0.02 0.01 0.08 -0.09 -0.01 11 1 0.11 -0.09 0.07 -0.10 0.06 -0.04 -0.15 0.03 -0.02 12 9 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 13 6 0.02 0.01 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 14 6 -0.01 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 15 1 0.02 0.01 0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 16 1 -0.03 -0.01 -0.02 -0.00 -0.02 -0.00 0.00 0.00 0.00 17 1 0.01 0.00 -0.02 -0.00 0.00 0.00 0.00 -0.00 0.00 18 1 -0.06 -0.02 0.02 -0.05 -0.02 0.01 0.01 0.00 -0.01 19 1 -0.09 -0.03 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 20 1 -0.04 -0.08 0.05 0.14 0.01 -0.01 -0.14 0.04 -0.03 21 1 0.47 -0.10 -0.01 -0.07 0.01 -0.01 0.11 0.05 0.04 37 38 39 A A A Frequencies -- 1417.4283 1449.7869 1452.8523 Red. masses -- 1.1917 1.0824 1.0798 Frc consts -- 1.4106 1.3404 1.3429 IR Inten -- 1.1538 8.2964 3.5670 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.04 -0.06 -0.00 0.02 0.02 -0.00 2 14 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 0.01 -0.06 0.00 4 6 0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.01 0.01 5 6 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.01 0.01 -0.00 6 1 0.00 0.00 0.00 0.05 0.01 -0.04 -0.06 -0.02 0.07 7 1 0.01 0.00 0.00 0.04 -0.03 0.01 -0.10 0.04 -0.02 8 1 0.00 0.00 0.00 0.06 -0.01 0.01 -0.11 -0.01 -0.01 9 1 -0.00 0.01 0.00 0.01 -0.02 0.05 -0.04 0.05 -0.10 10 1 -0.01 -0.00 -0.01 -0.02 0.07 0.05 -0.12 0.44 0.31 11 1 0.00 -0.00 0.00 0.02 0.06 -0.05 0.09 0.43 -0.34 12 9 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 13 6 -0.00 -0.00 -0.00 -0.01 -0.03 -0.03 -0.01 -0.02 -0.03 14 6 -0.09 -0.08 -0.04 0.01 0.00 -0.00 0.00 -0.00 -0.00 15 1 0.38 0.44 -0.05 -0.03 -0.05 -0.00 -0.00 -0.01 -0.00 16 1 0.25 0.37 0.33 0.00 0.01 -0.01 0.01 0.01 0.01 17 1 0.52 0.13 0.20 -0.02 -0.01 -0.04 -0.01 -0.01 -0.01 18 1 0.01 0.01 0.04 0.10 0.01 0.37 0.08 0.01 0.30 19 1 -0.01 0.04 0.01 -0.07 0.37 0.09 -0.06 0.29 0.07 20 1 0.00 0.02 -0.01 0.22 0.40 -0.36 -0.11 -0.18 0.17 21 1 0.00 0.01 0.01 0.22 0.39 0.36 -0.09 -0.18 -0.17 40 41 42 A A A Frequencies -- 1455.2571 1497.0318 1504.3496 Red. masses -- 1.0820 1.0817 1.0467 Frc consts -- 1.3500 1.4283 1.3957 IR Inten -- 9.4507 5.2072 5.3177 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 2 14 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 3 6 -0.00 0.05 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 4 6 0.01 0.00 -0.00 -0.04 -0.01 -0.05 -0.01 -0.00 -0.01 5 6 -0.01 0.00 0.00 0.04 -0.02 -0.03 -0.01 0.01 0.00 6 1 0.00 0.01 -0.01 -0.21 -0.04 0.39 0.04 0.01 -0.08 7 1 0.02 -0.01 0.00 -0.31 0.33 -0.02 0.07 -0.07 0.01 8 1 0.00 0.01 -0.00 0.50 0.18 0.11 0.10 0.03 0.02 9 1 0.01 -0.01 0.01 0.06 -0.13 0.52 0.01 -0.02 0.10 10 1 0.09 -0.32 -0.23 0.00 0.01 0.01 -0.01 0.02 0.01 11 1 -0.08 -0.31 0.25 0.01 0.01 -0.01 0.00 0.02 -0.02 12 9 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 13 6 -0.01 -0.04 -0.04 -0.00 -0.00 -0.00 0.02 -0.00 -0.02 14 6 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.02 -0.00 -0.04 15 1 -0.01 -0.03 -0.01 -0.00 -0.01 -0.00 -0.14 0.51 0.15 16 1 0.02 0.01 0.00 -0.00 0.01 -0.00 -0.09 -0.41 -0.11 17 1 -0.03 -0.01 -0.02 0.01 0.00 -0.02 -0.15 -0.05 0.66 18 1 0.14 0.02 0.48 0.01 0.00 0.01 -0.01 -0.01 0.04 19 1 -0.10 0.48 0.12 -0.00 0.01 0.00 -0.06 0.01 0.00 20 1 -0.11 -0.18 0.17 -0.01 -0.01 0.01 0.00 -0.01 0.01 21 1 -0.10 -0.19 -0.17 -0.02 -0.01 -0.01 -0.01 -0.01 -0.01 43 44 45 A A A Frequencies -- 1505.5320 1509.1706 3005.9891 Red. masses -- 1.0916 1.0385 1.0656 Frc consts -- 1.4578 1.3936 5.6732 IR Inten -- 1.9209 5.8813 6.2423 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.01 2 14 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 3 6 -0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 4 6 0.04 0.01 0.04 0.00 0.00 0.00 -0.01 0.01 -0.05 5 6 0.05 -0.03 -0.03 0.01 -0.00 -0.00 -0.01 -0.01 0.02 6 1 -0.22 -0.05 0.46 -0.02 -0.01 0.04 0.00 -0.01 0.01 7 1 -0.38 0.37 -0.03 -0.04 0.03 -0.00 0.09 0.09 -0.30 8 1 -0.40 -0.12 -0.09 -0.03 -0.01 -0.01 -0.10 -0.20 0.59 9 1 -0.03 0.09 -0.40 -0.00 0.01 -0.03 0.17 0.08 -0.02 10 1 0.03 -0.09 -0.06 0.00 -0.01 -0.01 0.02 0.04 -0.06 11 1 -0.03 -0.08 0.07 -0.00 -0.01 0.01 0.00 -0.02 -0.03 12 9 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 13 6 0.00 -0.00 -0.00 -0.01 0.01 -0.01 -0.00 0.02 0.04 14 6 0.01 -0.00 -0.01 -0.02 0.04 -0.02 0.00 -0.00 -0.00 15 1 -0.08 0.12 0.05 0.53 -0.12 -0.21 0.01 -0.01 0.03 16 1 -0.05 -0.05 -0.07 0.29 -0.42 0.45 -0.04 0.00 0.03 17 1 0.01 -0.00 0.14 -0.42 -0.10 0.03 -0.01 0.03 -0.00 18 1 -0.01 -0.01 -0.00 0.05 0.04 0.01 0.13 -0.38 0.00 19 1 -0.01 -0.00 0.00 -0.03 -0.03 -0.01 -0.14 0.13 -0.49 20 1 0.04 0.07 -0.07 0.01 0.01 -0.01 -0.00 -0.00 -0.01 21 1 0.05 0.07 0.07 0.02 0.01 0.01 -0.03 -0.07 0.09 46 47 48 A A A Frequencies -- 3006.7153 3013.7688 3018.3744 Red. masses -- 1.0639 1.0636 1.0643 Frc consts -- 5.6670 5.6916 5.7131 IR Inten -- 30.6477 22.4479 24.1150 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.01 -0.02 0.02 0.02 0.05 -0.03 2 14 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 3 6 -0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 4 6 -0.01 0.01 -0.04 -0.02 -0.00 -0.02 -0.01 -0.00 -0.00 5 6 -0.01 -0.01 0.02 0.04 -0.01 -0.04 0.02 -0.02 -0.01 6 1 0.01 -0.02 0.01 -0.22 0.29 -0.12 -0.22 0.29 -0.11 7 1 0.08 0.08 -0.25 -0.20 -0.20 0.65 -0.07 -0.08 0.23 8 1 -0.09 -0.18 0.54 -0.05 -0.10 0.29 -0.01 -0.01 0.02 9 1 0.17 0.08 -0.02 0.28 0.12 -0.02 0.08 0.04 -0.00 10 1 0.02 0.03 -0.04 0.01 0.02 -0.02 0.00 0.00 -0.00 11 1 0.01 -0.03 -0.04 0.00 -0.02 -0.02 0.00 -0.01 -0.01 12 9 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 13 6 0.00 -0.03 -0.04 -0.00 0.00 0.00 0.00 -0.00 -0.00 14 6 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 15 1 -0.01 0.01 -0.03 -0.00 0.00 -0.00 0.00 -0.00 0.01 16 1 0.05 -0.01 -0.04 -0.01 0.00 0.01 0.02 -0.00 -0.01 17 1 0.01 -0.02 0.00 0.00 -0.00 0.00 -0.01 0.02 -0.00 18 1 -0.16 0.44 -0.00 0.01 -0.03 -0.00 -0.02 0.07 0.00 19 1 0.15 -0.14 0.54 -0.01 0.01 -0.03 0.01 -0.01 0.03 20 1 0.00 0.01 0.02 0.01 0.02 0.05 -0.06 -0.15 -0.26 21 1 -0.00 0.00 -0.00 0.08 0.22 -0.32 -0.18 -0.45 0.67 49 50 51 A A A Frequencies -- 3022.5315 3028.0946 3038.8765 Red. masses -- 1.0354 1.0654 1.0992 Frc consts -- 5.5730 5.7556 5.9807 IR Inten -- 40.0318 13.9963 7.4405 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 14 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 0.02 0.06 -0.03 0.00 0.00 -0.00 4 6 0.00 -0.00 0.00 -0.02 -0.01 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 1 0.01 -0.01 0.00 0.02 -0.03 0.01 0.01 -0.02 0.01 7 1 -0.00 -0.00 0.01 0.01 0.02 -0.05 -0.00 -0.00 0.01 8 1 0.00 0.00 -0.01 0.00 0.01 -0.03 0.00 0.00 -0.00 9 1 -0.00 -0.00 0.00 0.24 0.11 -0.01 -0.01 -0.00 0.00 10 1 0.00 0.01 -0.01 -0.28 -0.49 0.67 -0.00 -0.00 0.01 11 1 -0.00 0.00 0.01 0.08 -0.22 -0.31 0.00 -0.00 -0.00 12 9 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 13 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.03 -0.07 0.04 14 6 -0.04 -0.03 -0.01 -0.00 -0.00 -0.00 -0.01 0.01 -0.01 15 1 0.13 -0.12 0.45 0.00 -0.00 0.01 0.05 -0.04 0.17 16 1 0.49 -0.06 -0.37 0.01 -0.00 -0.00 0.07 -0.00 -0.06 17 1 -0.19 0.58 -0.00 -0.00 0.01 -0.00 0.04 -0.13 -0.00 18 1 0.02 -0.05 -0.00 0.01 -0.01 -0.00 -0.25 0.71 0.02 19 1 0.01 -0.01 0.03 -0.00 0.00 -0.01 -0.14 0.13 -0.57 20 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.02 21 1 0.01 0.02 -0.02 0.00 -0.00 0.00 0.01 0.02 -0.02 52 53 54 A A A Frequencies -- 3053.2470 3058.1345 3075.7246 Red. masses -- 1.0919 1.1011 1.1018 Frc consts -- 5.9972 6.0670 6.1412 IR Inten -- 47.5332 48.4933 32.5333 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 2 14 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 3 6 -0.00 -0.02 0.00 0.00 -0.02 -0.01 -0.00 0.00 0.00 4 6 -0.05 -0.03 0.01 -0.05 -0.03 0.03 -0.00 -0.00 0.00 5 6 -0.03 0.05 -0.03 0.02 -0.04 0.05 -0.00 -0.00 0.00 6 1 0.38 -0.49 0.18 -0.32 0.41 -0.15 -0.00 0.00 -0.00 7 1 -0.06 -0.05 0.17 0.13 0.11 -0.39 0.00 0.00 -0.01 8 1 0.01 0.04 -0.12 0.04 0.11 -0.33 0.00 0.00 -0.01 9 1 0.62 0.26 -0.03 0.50 0.21 -0.02 0.01 0.00 -0.00 10 1 0.05 0.09 -0.13 0.03 0.05 -0.07 0.01 0.01 -0.01 11 1 -0.03 0.08 0.11 -0.04 0.13 0.17 0.01 -0.02 -0.02 12 9 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 13 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 14 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.06 -0.05 -0.04 15 1 -0.00 0.00 -0.01 0.00 -0.00 0.01 0.05 -0.04 0.11 16 1 -0.00 0.00 0.00 0.01 -0.00 -0.01 -0.58 0.05 0.44 17 1 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.18 0.62 -0.02 18 1 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.06 0.16 0.00 19 1 0.00 -0.00 0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.02 20 1 -0.02 -0.05 -0.07 0.03 0.09 0.14 -0.01 -0.02 -0.02 21 1 -0.03 -0.07 0.11 0.03 0.06 -0.09 0.00 0.01 -0.02 55 56 57 A A A Frequencies -- 3081.8225 3084.9395 3088.6958 Red. masses -- 1.0982 1.0949 1.1016 Frc consts -- 6.1452 6.1390 6.1918 IR Inten -- 18.4635 19.1036 28.3843 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.01 -0.03 -0.08 -0.00 -0.00 -0.00 2 14 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 3 6 0.02 -0.02 -0.08 0.00 -0.00 -0.01 0.00 -0.00 -0.00 4 6 0.01 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 5 6 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 0.00 -0.00 6 1 0.02 -0.02 0.01 0.03 -0.04 0.01 0.00 -0.00 0.00 7 1 -0.01 -0.01 0.03 -0.04 -0.04 0.13 -0.00 -0.00 0.01 8 1 -0.02 -0.05 0.15 -0.01 -0.01 0.04 -0.00 -0.00 0.01 9 1 -0.08 -0.04 0.00 -0.03 -0.01 0.00 -0.01 -0.00 0.00 10 1 -0.13 -0.25 0.31 -0.01 -0.03 0.03 -0.00 -0.01 0.01 11 1 -0.17 0.54 0.67 -0.01 0.04 0.05 -0.00 0.01 0.02 12 9 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 13 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.01 14 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.05 -0.08 15 1 -0.00 0.00 -0.02 -0.01 0.01 -0.04 0.24 -0.19 0.78 16 1 -0.01 0.00 0.01 -0.01 -0.00 0.01 -0.21 0.03 0.14 17 1 -0.01 0.03 -0.00 -0.02 0.05 -0.00 0.13 -0.39 -0.01 18 1 -0.01 0.01 0.00 -0.00 0.01 0.00 0.04 -0.11 -0.00 19 1 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.04 -0.03 0.15 20 1 -0.02 -0.05 -0.08 0.19 0.51 0.75 0.01 0.03 0.04 21 1 0.00 0.01 -0.01 -0.07 -0.19 0.24 -0.00 -0.01 0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 14 and mass 27.97693 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 9 and mass 18.99840 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Molecular mass: 132.07706 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 666.664217 1626.467117 1668.735014 X 0.999725 0.020721 -0.011020 Y -0.013702 0.896539 0.442753 Z 0.019055 -0.442481 0.896576 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12992 0.05325 0.05190 Rotational constants (GHZ): 2.70712 1.10961 1.08150 Zero-point vibrational energy 472802.0 (Joules/Mol) 113.00239 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 78.50 107.98 166.39 243.04 295.36 (Kelvin) 367.18 370.18 398.45 456.58 639.62 713.19 851.07 943.20 1014.73 1028.69 1037.62 1135.73 1222.08 1226.50 1244.69 1339.48 1372.70 1401.22 1411.98 1472.12 1477.09 1517.06 1589.74 1701.57 1763.20 1820.16 1836.32 1847.26 1852.65 1935.44 1943.68 2039.36 2085.92 2090.33 2093.79 2153.89 2164.42 2166.12 2171.36 4324.95 4325.99 4336.14 4342.77 4348.75 4356.75 4372.27 4392.94 4399.97 4425.28 4434.06 4438.54 4443.94 Zero-point correction= 0.180081 (Hartree/Particle) Thermal correction to Energy= 0.190020 Thermal correction to Enthalpy= 0.190964 Thermal correction to Gibbs Free Energy= 0.144810 Sum of electronic and zero-point Energies= -625.854777 Sum of electronic and thermal Energies= -625.844837 Sum of electronic and thermal Enthalpies= -625.843893 Sum of electronic and thermal Free Energies= -625.890047 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 119.240 36.730 97.140 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.547 Rotational 0.889 2.981 28.983 Vibrational 117.462 30.768 27.610 Vibration 1 0.596 1.976 4.645 Vibration 2 0.599 1.966 4.016 Vibration 3 0.608 1.936 3.172 Vibration 4 0.625 1.881 2.447 Vibration 5 0.640 1.832 2.085 Vibration 6 0.666 1.754 1.694 Vibration 7 0.667 1.750 1.680 Vibration 8 0.678 1.716 1.553 Vibration 9 0.704 1.640 1.324 Vibration 10 0.804 1.373 0.812 Vibration 11 0.851 1.260 0.669 Vibration 12 0.949 1.050 0.464 Q Log10(Q) Ln(Q) Total Bot 0.246666D-66 -66.607891 -153.370338 Total V=0 0.167279D+17 16.223440 37.355852 Vib (Bot) 0.858614D-80 -80.066202 -184.359243 Vib (Bot) 1 0.378693D+01 0.578287 1.331555 Vib (Bot) 2 0.274607D+01 0.438711 1.010170 Vib (Bot) 3 0.176883D+01 0.247685 0.570317 Vib (Bot) 4 0.119341D+01 0.076791 0.176818 Vib (Bot) 5 0.969322D+00 -0.013532 -0.031158 Vib (Bot) 6 0.762860D+00 -0.117555 -0.270680 Vib (Bot) 7 0.755917D+00 -0.121526 -0.279823 Vib (Bot) 8 0.695352D+00 -0.157795 -0.363337 Vib (Bot) 9 0.593315D+00 -0.226715 -0.522030 Vib (Bot) 10 0.387447D+00 -0.411788 -0.948177 Vib (Bot) 11 0.332831D+00 -0.477777 -1.100122 Vib (Bot) 12 0.254632D+00 -0.594088 -1.367937 Vib (V=0) 0.582277D+03 2.765130 6.366947 Vib (V=0) 1 0.431979D+01 0.635463 1.463207 Vib (V=0) 2 0.329122D+01 0.517356 1.191257 Vib (V=0) 3 0.233814D+01 0.368870 0.849355 Vib (V=0) 4 0.179392D+01 0.253804 0.584405 Vib (V=0) 5 0.159068D+01 0.201583 0.464162 Vib (V=0) 6 0.141212D+01 0.149870 0.345089 Vib (V=0) 7 0.140632D+01 0.148083 0.340974 Vib (V=0) 8 0.135645D+01 0.132405 0.304874 Vib (V=0) 9 0.127590D+01 0.105817 0.243653 Vib (V=0) 10 0.113255D+01 0.054056 0.124469 Vib (V=0) 11 0.110065D+01 0.041648 0.095898 Vib (V=0) 12 0.106110D+01 0.025758 0.059310 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.596616D+08 7.775695 17.904199 Rotational 0.481521D+06 5.682616 13.084706 ================================================== Anharmonic Data: Displacement Vectors Definition ================================================== Framework definition based on atomic masses: C1 ********************************************************************** Harmonic vibro-rotational analysis ********************************************************************** ================================================== Analysis of the Rotor Symmetry ================================================== Framework Group : C1 Rotor Type : Asymmetric Top Asymm. param. : Kappa = -0.965422 Inertia moments : X= 186.68499 , Y= 455.45718 , Z= 467.29340 Representation : IIIr Representation, Ix < Iy < Iz Axes Definition for the Symmetric-Top Representation ---------------------------------------------------- Axis Z automatically chosen to be collinear with X from Eckart orient. NOTE: In Vibro-rotational analysis, this will be referred to as the spectroscopic orientation. ================================================== Vibro-Rotational Analysis Based on Symmetry ================================================== Input/Output information ------------------------ Normal modes will be PRINTED in DESCENDING order (imag. freq. first) and sorted by irreducible representation The connection between this new numbering (A) and the one used before (H) is reported in the present equivalency table: ----+------+------+------+------+------+------+------+------+------+ (H) | 1| 2| 3| 4| 5| 6| 7| 8| 9| (A) | 57| 56| 55| 54| 53| 52| 51| 50| 49| ----+------+------+------+------+------+------+------+------+------+ ----+------+------+------+------+------+------+------+------+------+ (H) | 10| 11| 12| 13| 14| 15| 16| 17| 18| (A) | 48| 47| 46| 45| 44| 43| 42| 41| 40| ----+------+------+------+------+------+------+------+------+------+ ----+------+------+------+------+------+------+------+------+------+ (H) | 19| 20| 21| 22| 23| 24| 25| 26| 27| (A) | 39| 38| 37| 36| 35| 34| 33| 32| 31| ----+------+------+------+------+------+------+------+------+------+ ----+------+------+------+------+------+------+------+------+------+ (H) | 28| 29| 30| 31| 32| 33| 34| 35| 36| (A) | 30| 29| 28| 27| 26| 25| 24| 23| 22| ----+------+------+------+------+------+------+------+------+------+ ----+------+------+------+------+------+------+------+------+------+ (H) | 37| 38| 39| 40| 41| 42| 43| 44| 45| (A) | 21| 20| 19| 18| 17| 16| 15| 14| 13| ----+------+------+------+------+------+------+------+------+------+ ----+------+------+------+------+------+------+------+------+------+ (H) | 46| 47| 48| 49| 50| 51| 52| 53| 54| (A) | 12| 11| 10| 9| 8| 7| 6| 5| 4| ----+------+------+------+------+------+------+------+------+------+ ----+------+------+------+ (H) | 55| 56| 57| (A) | 3| 2| 1| ----+------+------+------+ Normal modes will be READ in ASCENDING order (imag. freq. first) ================================================== Coriolis Couplings ================================================== Coriolis Couplings along the X axis ----------------------------------- 1 2 3 4 5 1 0.000000D+00 2 -0.154400D-02 0.000000D+00 3 -0.105986D-02 0.000000D+00 0.000000D+00 4 -0.345638D-01 0.191654D-02 0.000000D+00 0.000000D+00 5 0.000000D+00 -0.882443D-02 -0.754503D-02 0.000000D+00 0.000000D+00 6 0.000000D+00 0.747555D-02 -0.104901D-01 0.000000D+00 -0.390759D-02 7 0.000000D+00 -0.156513D-02 0.000000D+00 0.000000D+00 0.000000D+00 8 0.000000D+00 0.171367D-02 0.285664D-01 -0.101811D-02 0.742376D-02 9 -0.199383D-01 0.000000D+00 0.000000D+00 -0.607778D-02 0.000000D+00 10 0.000000D+00 0.226387D-01 -0.298769D-02 0.000000D+00 0.132585D-01 11 0.000000D+00 -0.120594D-01 0.000000D+00 0.000000D+00 0.121708D-01 12 -0.143214D-02 0.102889D-02 -0.372986D-02 0.256920D-02 0.000000D+00 13 0.118509D-02 0.374334D-02 -0.437354D-02 -0.244971D-02 0.000000D+00 14 0.215780D+00 -0.277104D-01 0.198294D-01 0.260894D+00 0.173218D-01 15 -0.154015D+00 -0.150372D+00 0.169424D+00 0.850509D-01 0.192916D+00 16 -0.629770D+00 0.762679D-01 -0.489135D-02 0.523435D+00 -0.413512D-01 17 0.634724D-02 -0.617906D-01 -0.905496D-01 -0.668839D-02 0.466575D+00 18 -0.726477D-01 0.350689D+00 0.475801D+00 0.441235D-01 0.690233D-01 19 -0.718340D-01 0.233898D+00 -0.717476D+00 0.550774D-01 -0.344305D-01 20 -0.946734D-01 -0.650507D+00 -0.455786D-01 0.713157D-01 -0.454369D-01 21 -0.492574D+00 -0.102343D-02 0.180741D-01 -0.651163D-01 0.200889D-02 22 -0.727325D-02 -0.130028D-01 -0.779319D-01 0.000000D+00 -0.211487D-01 23 0.221814D-02 -0.793113D-01 -0.128080D+00 0.216631D-01 0.439964D+00 24 0.205283D-01 0.194573D+00 0.126415D+00 -0.194601D-01 -0.250986D-01 25 0.000000D+00 -0.124650D+00 0.730009D-01 -0.226694D-01 -0.125142D+00 26 -0.126453D+00 0.153833D-01 0.126599D-01 -0.501377D-01 -0.105534D-01 27 0.139990D+00 0.519694D-02 0.193214D-01 0.268834D+00 -0.254104D-01 28 0.462448D-02 0.772998D-01 -0.148222D+00 0.551589D-02 -0.414164D-01 29 -0.111136D-01 -0.170606D+00 0.101053D+00 0.373191D-02 0.301833D-01 30 0.274451D-02 0.171396D+00 0.801747D-01 -0.224261D-01 -0.233079D-01 31 0.222824D-01 -0.642677D-01 0.454037D-01 0.369011D-01 0.160779D+00 32 0.905695D-01 -0.179311D-01 0.160120D-01 0.520553D-01 0.465306D-01 33 0.440947D-01 0.000000D+00 -0.958883D-02 0.257722D-01 0.000000D+00 34 0.217922D+00 0.153811D-01 -0.173895D-01 0.194388D+00 -0.429253D-01 35 -0.111726D+00 0.296750D-02 0.205586D-01 -0.132134D+00 0.687422D-01 36 0.394449D-01 -0.874570D-01 0.371502D-01 0.479401D-01 0.884108D-01 37 -0.445098D-01 -0.402755D-01 -0.534839D-01 -0.404075D-01 -0.397422D-01 38 -0.658214D-01 -0.202716D-02 -0.240216D-01 -0.789465D-01 -0.720210D-01 39 -0.203246D-01 -0.138202D+00 -0.654049D-01 -0.167819D-01 -0.145950D+00 40 -0.187299D-02 -0.600367D-01 0.131105D-01 -0.573935D-02 -0.715727D-01 41 0.473971D-01 -0.172378D+00 -0.178478D-01 0.741216D-01 -0.157398D+00 42 0.628453D-02 0.944695D-01 -0.576345D-01 0.000000D+00 -0.297997D-01 43 0.143656D+00 0.182417D+00 -0.510868D-01 0.204889D+00 0.671412D-01 44 0.476346D-01 -0.658532D-01 0.140048D+00 0.673647D-01 0.529343D-01 45 -0.756718D-01 0.147332D+00 -0.858590D-02 -0.141421D+00 0.866004D-01 46 -0.143284D-01 0.102639D+00 -0.102251D+00 -0.328680D-01 -0.334937D-01 47 -0.389550D-02 -0.100658D+00 -0.928258D-01 0.884016D-02 -0.144474D+00 48 0.226035D-01 0.553427D-01 -0.453647D-01 0.494717D-01 -0.165179D-01 49 0.664159D-02 -0.124496D-01 -0.549369D-02 -0.148292D-01 0.396717D-02 50 0.199123D-02 0.146803D+00 -0.589811D-01 -0.165727D-01 0.347862D-01 51 -0.154991D-02 0.596613D-01 0.295515D-01 0.921257D-01 0.382489D-01 52 0.819129D-02 0.661035D-01 0.817028D-01 -0.152602D-01 0.769085D-01 53 0.000000D+00 -0.295023D-01 0.232812D-01 -0.281127D-01 -0.860929D-02 54 0.338376D-01 -0.404169D-01 -0.109779D-01 0.118084D+00 -0.208745D-01 55 0.941401D-02 -0.196012D-01 0.421179D-01 0.654089D-02 0.127558D-01 56 -0.603800D-01 -0.448212D-01 -0.419579D-01 -0.796120D-01 0.164858D-02 57 -0.465924D-01 0.386903D-01 0.317869D-01 -0.552156D-01 -0.249298D-02 6 7 8 9 10 6 0.000000D+00 7 0.000000D+00 0.000000D+00 8 0.329233D-02 0.000000D+00 0.000000D+00 9 0.000000D+00 -0.559851D-02 0.000000D+00 0.000000D+00 10 -0.751927D-02 0.271941D-02 0.000000D+00 0.000000D+00 0.000000D+00 11 -0.842003D-02 -0.240580D-02 0.188404D-02 0.000000D+00 0.371820D-02 12 0.111197D-01 0.223613D-01 0.289631D-02 -0.244618D-02 0.000000D+00 13 0.125621D-01 -0.191300D-01 0.386363D-02 0.224540D-02 -0.214043D-02 14 -0.386278D-01 -0.178521D-01 0.158241D-02 -0.745167D-01 -0.671319D-02 15 -0.413219D+00 -0.487470D-01 0.127266D-01 0.361560D-02 -0.205209D-01 16 0.838210D-01 -0.150861D+00 0.000000D+00 0.469777D-02 0.259701D-02 17 -0.800063D-01 0.234405D-02 0.629098D-01 -0.581065D-02 0.574923D-01 18 0.124777D-01 0.640874D+00 0.178400D+00 -0.463077D-01 0.148865D+00 19 -0.401954D-01 0.380974D+00 -0.250550D+00 -0.257753D-01 0.148615D+00 20 0.721321D-02 0.499265D+00 -0.425525D-01 -0.104131D-01 -0.263447D+00 21 -0.247593D-02 -0.343808D-01 0.573964D-02 0.452298D-01 -0.230225D-02 22 0.195175D+00 0.240184D-02 0.955865D-01 0.104059D-01 0.437392D-01 23 -0.146203D+00 0.000000D+00 0.893466D-01 -0.488467D-02 0.612391D-01 24 -0.710514D-01 -0.190085D-02 -0.101626D+00 -0.224513D-01 0.152680D+00 25 0.118506D+00 0.476723D-02 0.101889D+00 -0.357707D-01 -0.157572D+00 26 0.737144D-02 -0.126418D+00 0.140224D-01 0.102044D+00 -0.969313D-02 27 0.143421D-01 0.122271D+00 0.458819D-02 0.205860D+00 -0.363551D-01 28 0.931972D-01 -0.303478D-02 0.165028D+00 -0.655161D-02 -0.106865D+00 29 0.107926D-01 -0.313543D-02 -0.180934D+00 0.715987D-02 -0.518725D-01 30 0.204476D+00 0.124719D-01 -0.112785D+00 -0.189882D-01 0.276061D-02 31 0.575424D-01 -0.325325D-01 0.601831D-02 0.747939D-01 -0.310480D-02 32 -0.481758D-01 0.395076D-02 -0.345490D-01 -0.151887D+00 0.172409D-01 33 0.919417D-01 0.274573D-02 -0.202219D-01 -0.734693D-01 -0.184435D-01 34 -0.163481D-01 -0.973046D-01 0.250285D-02 0.992651D-01 0.728581D-01 35 0.170024D-01 0.792593D-01 -0.501874D-01 -0.241576D+00 -0.844822D-01 36 -0.495799D-02 -0.209189D-01 -0.756207D-01 0.356694D-01 -0.110047D+00 37 -0.160276D+00 -0.140027D-02 -0.791885D-01 -0.149073D-01 0.227770D+00 38 -0.453340D-01 0.107681D-01 0.125388D+00 -0.733818D-01 0.248695D+00 39 0.435661D-01 -0.267030D-02 0.202438D+00 -0.692305D-01 0.101253D+00 40 -0.586972D-01 -0.594730D-02 0.905428D-01 -0.482861D-01 0.197794D+00 41 -0.630670D-02 -0.779029D-02 0.229155D+00 0.195293D-02 0.323153D+00 42 -0.148528D+00 0.964661D-02 0.288119D+00 0.183180D-01 -0.574792D-01 43 -0.132711D+00 0.819464D-01 0.778293D-01 0.112320D+00 -0.271219D+00 44 0.178471D+00 0.141899D-01 -0.366549D+00 0.691206D-01 0.207838D+00 45 -0.554429D-01 -0.800032D-01 -0.615424D-01 -0.140209D+00 -0.318998D+00 46 -0.137435D+00 0.141462D-01 0.274398D+00 0.281712D-01 -0.166354D+00 47 0.184843D-01 0.536695D-02 0.193259D+00 0.896457D-02 0.400253D-01 48 -0.346772D-01 0.655973D-02 0.879687D-01 -0.244159D-01 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0.101268D+00 0.000000D+00 44 -0.331525D+00 -0.901132D-01 -0.183981D+00 0.000000D+00 45 -0.824514D-01 0.951115D-01 -0.745692D-01 0.192624D+00 0.000000D+00 46 0.347020D-01 0.681880D-01 -0.113883D+00 -0.795058D-01 -0.114928D+00 47 -0.422779D-01 -0.760530D-01 -0.578719D-01 0.549580D-01 -0.561568D-02 48 -0.164054D+00 -0.762307D-01 -0.585431D-01 -0.345799D+00 -0.354093D+00 49 -0.250573D+00 0.283810D+00 -0.106064D+00 0.213617D+00 0.531878D-01 50 -0.183992D-02 0.279048D-01 -0.629180D-01 -0.282841D-01 -0.105731D+00 51 0.614571D-01 -0.379620D-01 0.100717D+00 0.712962D-01 0.541024D-01 52 0.465691D-01 0.729320D-01 -0.709293D-01 0.136208D-01 0.374425D-01 53 0.191289D+00 -0.590468D-01 -0.533133D-01 -0.706174D-01 0.000000D+00 54 0.586529D-02 0.117359D+00 -0.542975D-01 0.256080D-01 -0.179798D+00 55 -0.157295D+00 0.250516D+00 -0.627129D-01 0.460771D-01 -0.134078D+00 56 -0.166284D-01 0.189492D+00 -0.537961D-01 -0.674587D-01 0.489586D-01 57 -0.568385D-01 0.121993D+00 -0.124493D+00 0.770278D-01 -0.553737D-01 46 47 48 49 50 46 0.000000D+00 47 0.321503D+00 0.000000D+00 48 -0.384607D-02 -0.362613D+00 0.000000D+00 49 0.645615D-01 0.135895D+00 -0.767995D-02 0.000000D+00 50 0.139219D-01 -0.134365D+00 0.113744D+00 0.259827D+00 0.000000D+00 51 0.895179D-02 0.415958D-01 -0.115167D+00 -0.246975D+00 -0.138773D-01 52 -0.525873D-01 0.814447D-02 -0.745568D-01 0.133130D+00 0.170610D+00 53 0.198741D-01 -0.324345D-01 -0.108115D+00 -0.342196D-01 0.174020D+00 54 0.311660D-01 -0.102273D-01 -0.124737D-01 0.201546D+00 0.133938D+00 55 -0.776444D-02 -0.108494D+00 0.239927D-01 0.119363D+00 -0.101988D+00 56 -0.990223D-01 0.183599D-01 0.128229D+00 0.214783D+00 0.151384D-01 57 -0.909998D-01 -0.800633D-02 0.181990D+00 0.932060D-01 0.107066D-01 51 52 53 54 55 51 0.000000D+00 52 0.151957D+00 0.000000D+00 53 -0.141224D-02 0.186226D+00 0.000000D+00 54 -0.115820D-01 0.150151D+00 -0.234806D+00 0.000000D+00 55 0.184911D-01 0.138266D+00 0.194593D+00 0.339549D-01 0.000000D+00 56 0.653340D-01 0.909921D-01 -0.233479D+00 0.114591D-01 -0.264973D+00 57 -0.175746D-01 0.200945D+00 0.206085D+00 0.256063D+00 -0.100543D+00 56 57 56 0.000000D+00 57 0.346195D-01 0.000000D+00 1543 Coriolis couplings larger than .100D-02 along the X axis 1529 Coriolis couplings larger than .100D-02 along the Y axis 1526 Coriolis couplings larger than .100D-02 along the Z axis ================================================== Inertia Moments Derivatives w.r.t. Normal Modes ================================================== Units: amu^1/2.Ang Ixx Ixy Iyy Ixz Iyz Izz Q( 1) 0.56841 -0.13845 0.80332 -0.66980 0.30565 -0.76738 Q( 2) 1.29076 -0.25610 0.97092 -0.33520 -1.05846 0.43980 Q( 3) -1.41108 -0.44705 -0.83389 -0.03576 1.26552 -0.24966 Q( 4) 0.63985 0.23124 -1.17116 -0.80708 0.17128 0.08093 Q( 5) 0.38694 0.83186 -0.60691 -0.51961 0.29510 -0.26452 Q( 6) -1.52157 -0.05580 -1.87396 0.15827 -0.21025 -2.94374 Q( 7) 0.07588 -0.53175 1.69484 -0.28607 0.39340 -1.55089 Q( 8) 2.42239 -0.03322 1.30128 0.57177 0.40392 0.51342 Q( 9) 2.72591 0.55063 2.39977 0.37935 0.16546 2.41325 Q( 10) -1.47823 0.64718 -1.05866 -0.18323 -0.22993 -0.25636 Q( 11) 2.20758 0.39674 1.32665 0.21363 0.65939 0.63797 Q( 12) -3.89415 -0.13924 -3.15667 0.02613 -0.94401 -1.78505 Q( 13) -0.47483 0.67995 -1.32636 -0.81412 -0.55225 0.14489 Q( 14) -1.45720 1.07821 0.45220 -0.86420 -0.30962 0.94190 Q( 15) -0.42018 0.24039 -0.12869 -0.07050 -1.21574 0.06526 Q( 16) 0.43382 0.31675 0.37584 0.23578 -1.34891 -0.55044 Q( 17) -0.49394 -0.10991 0.11768 1.56898 -0.26450 0.46865 Q( 18) 0.00602 0.52892 -0.59442 -0.34236 1.16276 0.59232 Q( 19) -0.49682 0.58123 2.14643 0.03516 0.44113 -1.00480 Q( 20) -0.34783 -0.57154 -1.10236 0.00577 0.90988 1.11516 Q( 21) -0.47507 -0.80111 -0.14457 -0.50902 -0.29360 0.47691 Q( 22) 0.11211 -0.47614 -1.09054 0.12637 1.28634 1.51514 Q( 23) 0.55620 0.72704 -0.45492 -0.30662 0.22295 -0.14712 Q( 24) -0.96040 -0.60485 -0.37339 2.92616 -0.65460 1.09060 Q( 25) -0.74070 1.07385 3.17754 0.16970 -1.14425 -0.50294 Q( 26) -1.21534 0.32250 1.24078 0.83312 0.02131 -0.00401 Q( 27) 1.31847 -0.96157 -1.87575 1.71061 0.35463 0.68713 Q( 28) 2.38276 -0.12306 1.80862 0.40093 0.08001 -1.25707 Q( 29) -0.22769 0.85626 -0.16702 2.01982 -0.34063 0.59686 Q( 30) -2.11621 0.86197 1.21144 -0.41807 -0.24933 -0.83221 Q( 31) -1.07400 0.24612 -0.17013 1.45494 -0.01458 0.56933 Q( 32) 4.77380 -1.54595 0.28433 -1.11308 -3.49561 1.00673 Q( 33) -0.39715 0.32293 4.10192 -0.94016 2.06536 5.40123 Q( 34) -2.40097 2.91551 -2.45025 1.59199 0.08896 -3.20531 Q( 35) -1.27828 2.18307 -2.02878 2.17816 0.81956 -4.96273 Q( 36) 1.95723 3.53665 -2.06197 -0.55772 0.66284 -0.26439 Q( 37) -1.07168 0.84873 0.82787 -0.40934 -0.53968 0.65792 Q( 38) 2.41407 4.07195 -1.68971 0.18559 1.70410 -2.45758 Q( 39) -2.46129 -1.89432 -1.35943 -1.00206 2.44898 -8.93178 Q( 40) 9.47031 -0.06506 9.39201 -2.27940 -1.30610 10.44273 Q( 41) -4.12127 0.10437 -6.62422 0.92559 -1.99155 1.71631 Q( 42) -9.56520 1.03990 -2.33496 4.04767 2.52983 -6.76782 Q( 43) 1.70792 1.80366 -0.34008 -2.04714 4.13718 -3.04821 Q( 44) 8.51983 3.37879 2.66483 1.60398 -1.16765 2.53926 Q( 45) -1.31954 5.49034 -6.42249 -1.62742 1.22756 0.54138 Q( 46) 14.74807 -0.83107 14.19324 1.56951 0.31371 19.24011 Q( 47) 1.97376 6.62552 -2.65061 6.18301 -0.41379 3.02747 Q( 48) -2.74365 -7.03716 -15.90441 -1.21679 -1.29070 -5.26144 Q( 49) 0.18926 -4.87839 25.19406 -2.58062 0.67058 18.70171 Q( 50) 1.56635 -2.36907 -2.37072 2.37100 -5.33637 -2.62570 Q( 51) -4.50333 2.97706 12.25412 -0.31820 -1.55138 17.69832 Q( 52) -1.89669 -5.72208 -1.96503 9.09660 0.32054 -2.23614 Q( 53) 1.22163 -0.64165 10.45502 3.15966 6.20917 18.60218 Q( 54) 4.99165 -4.23726 -1.42155 3.91820 3.43772 -3.83710 Q( 55) -1.87617 -2.13395 -10.47027 -6.34553 3.15751 -0.60693 Q( 56) -0.02089 -3.58852 -4.60204 4.17134 0.19854 0.69918 Q( 57) 8.76585 -0.65391 -7.01253 -0.56832 4.37966 -7.53767 ================================================== Vibro-rotational Alpha Matrix ================================================== Vibro-Rot alpha Matrix (in cm^-1) --------------------------------- A(x) B(y) C(z) Q( 1) -0.00002 -0.00000 -0.00000 Q( 2) -0.00002 -0.00000 -0.00000 Q( 3) -0.00002 -0.00000 -0.00000 Q( 4) -0.00001 -0.00000 -0.00000 Q( 5) -0.00001 -0.00000 -0.00000 Q( 6) -0.00001 -0.00000 -0.00000 Q( 7) -0.00002 -0.00000 -0.00000 Q( 8) -0.00002 -0.00000 -0.00000 Q( 9) -0.00001 -0.00000 -0.00000 Q( 10) -0.00002 -0.00000 -0.00000 Q( 11) -0.00002 -0.00000 -0.00000 Q( 12) -0.00002 -0.00000 -0.00000 Q( 13) -0.00002 -0.00000 -0.00000 Q( 14) -0.00003 0.00000 -0.00002 Q( 15) -0.00002 -0.00000 -0.00001 Q( 16) -0.00002 -0.00001 -0.00000 Q( 17) -0.00005 -0.00000 -0.00001 Q( 18) 0.00001 -0.00001 -0.00001 Q( 19) 0.00001 -0.00001 -0.00001 Q( 20) 0.00001 -0.00001 -0.00001 Q( 21) 0.00005 0.00001 0.00002 Q( 22) 0.00001 0.00000 0.00001 Q( 23) 0.00002 0.00001 0.00001 Q( 24) 0.00002 -0.00000 0.00000 Q( 25) -0.00004 -0.00000 0.00001 Q( 26) 0.00001 0.00001 0.00000 Q( 27) -0.00000 0.00000 0.00000 Q( 28) 0.00003 -0.00002 0.00000 Q( 29) 0.00001 0.00002 0.00000 Q( 30) 0.00001 -0.00000 0.00000 Q( 31) -0.00001 0.00000 -0.00000 Q( 32) -0.00002 -0.00000 -0.00001 Q( 33) -0.00002 -0.00000 -0.00001 Q( 34) 0.00000 0.00000 0.00001 Q( 35) 0.00003 0.00000 -0.00000 Q( 36) -0.00000 -0.00001 0.00001 Q( 37) 0.00003 0.00001 -0.00001 Q( 38) -0.00001 -0.00000 0.00001 Q( 39) -0.00005 -0.00000 -0.00000 Q( 40) -0.00002 -0.00001 -0.00000 Q( 41) 0.00001 0.00000 -0.00000 Q( 42) -0.00001 0.00000 0.00001 Q( 43) -0.00000 0.00000 0.00000 Q( 44) 0.00002 0.00000 0.00000 Q( 45) 0.00001 0.00001 0.00000 Q( 46) -0.00001 -0.00000 -0.00000 Q( 47) 0.00000 -0.00000 -0.00001 Q( 48) -0.00003 -0.00000 0.00002 Q( 49) -0.00002 -0.00001 -0.00002 Q( 50) 0.00008 0.00000 0.00000 Q( 51) 0.00002 0.00000 0.00000 Q( 52) 0.00004 0.00000 0.00000 Q( 53) 0.00008 -0.00000 -0.00001 Q( 54) 0.00003 0.00001 0.00001 Q( 55) -0.00007 -0.00000 -0.00000 Q( 56) -0.00002 0.00003 0.00003 Q( 57) 0.00032 0.00004 0.00002 Vibro-Rot alpha Matrix (in MHz) ------------------------------- A(x) B(y) C(z) Q( 1) -0.57334 -0.08449 -0.03081 Q( 2) -0.60449 -0.07127 -0.03044 Q( 3) -0.62523 -0.06475 -0.03668 Q( 4) -0.38696 -0.06231 -0.08346 Q( 5) -0.39834 -0.08250 -0.06378 Q( 6) -0.29212 -0.07185 -0.08750 Q( 7) -0.62560 -0.04704 -0.06344 Q( 8) -0.45134 -0.06551 -0.04355 Q( 9) -0.35550 -0.05533 -0.05697 Q( 10) -0.48133 -0.06304 -0.04059 Q( 11) -0.46210 -0.07860 -0.03485 Q( 12) -0.51011 -0.07196 -0.03273 Q( 13) -0.52622 -0.07634 -0.02893 Q( 14) -0.94668 0.00531 -0.48380 Q( 15) -0.73843 -0.14202 -0.32126 Q( 16) -0.62062 -0.43877 -0.14965 Q( 17) -1.47646 -0.07899 -0.42881 Q( 18) 0.31240 -0.23587 -0.30308 Q( 19) 0.30936 -0.20157 -0.30078 Q( 20) 0.35724 -0.20404 -0.34875 Q( 21) 1.50377 0.39285 0.50899 Q( 22) 0.31016 0.07428 0.19612 Q( 23) 0.51969 0.16481 0.21529 Q( 24) 0.57409 -0.01410 0.09528 Q( 25) -1.20229 -0.01650 0.18661 Q( 26) 0.35800 0.23030 0.14176 Q( 27) -0.13179 0.02321 0.13337 Q( 28) 0.94792 -0.49339 0.00951 Q( 29) 0.24662 0.60350 0.12328 Q( 30) 0.18902 -0.03195 0.14941 Q( 31) -0.33360 0.06423 -0.07639 Q( 32) -0.67538 -0.14195 -0.23838 Q( 33) -0.69914 -0.13197 -0.38949 Q( 34) 0.13198 0.00876 0.17747 Q( 35) 0.81158 0.09652 -0.09513 Q( 36) -0.03036 -0.32064 0.26819 Q( 37) 0.77309 0.42579 -0.30894 Q( 38) -0.29242 -0.06508 0.22466 Q( 39) -1.41245 -0.14099 -0.01818 Q( 40) -0.62176 -0.15161 -0.07076 Q( 41) 0.28449 0.13385 -0.08806 Q( 42) -0.33324 0.03905 0.20989 Q( 43) -0.02342 0.04621 0.12232 Q( 44) 0.48584 0.03359 0.12002 Q( 45) 0.39743 0.15010 0.13136 Q( 46) -0.25897 -0.02664 -0.04206 Q( 47) 0.00103 -0.03471 -0.15585 Q( 48) -0.94455 -0.04008 0.59110 Q( 49) -0.66930 -0.37049 -0.51291 Q( 50) 2.38668 0.14471 0.05435 Q( 51) 0.49417 0.11166 0.14606 Q( 52) 1.16385 0.13810 0.02935 Q( 53) 2.42541 -0.13699 -0.37878 Q( 54) 0.95178 0.39340 0.37242 Q( 55) -1.98141 -0.07902 -0.08969 Q( 56) -0.68805 0.81351 0.78859 Q( 57) 9.72487 1.06878 0.60928 ================================================== Quartic Centrifugal Distortion Constants ================================================== NOTE: Values in Cartesian coords. refer to the structure in Eckart orientation. Quartic Centrifugal Distortion Constants Tau Prime -------------------------------------------------- cm^-1 MHz TauP aaaa -0.4512622692D-06 -0.1352850249D-01 TauP bbaa 0.2361279567D-07 0.7078938055D-03 TauP bbbb -0.1874731536D-07 -0.5620303754D-03 TauP ccaa 0.1226423768D-07 0.3676725958D-03 TauP ccbb -0.2116839625D-07 -0.6346125545D-03 TauP cccc -0.1527174909D-07 -0.4578355198D-03 Asymmetric Top Reduction ------------------------ Asymmetry parameter | Reference formula Kappa : -0.9654216638 | [2B-A-C]/[A-C] Delta : 0.0172891681 | [B-C]/[A-C] Sigma : 114.6807260128 | [2A'-B'-C']/[B'-C'] (A,B,C) : equilibrium rotational constants (A',B',C'): effective rotational constants Constants in the Asymmetrically reduced Hamiltonian --------------------------------------------------- cm^-1 MHz DELTA J : 0.4252383057D-08 0.1274832369D-03 DELTA K : 0.1249974927D-06 0.3747330557D-02 DELTA JK : -0.1643430844D-07 -0.4926881724D-03 delta J : 0.2172228920D-09 0.6512178471D-05 delta K : -0.6125348589D-07 -0.1836333310D-02 Effective Rotational Constants (Include Terms due to Quartic Centrifugal Distortion Constants) --------------------------------------------------------------- Be in cm^-1 B(A) in cm^-1 B(A) in MHz a 0.090299862 0.090299864 2707.12181 b 0.037012545 0.037012424 1109.60457 c 0.036075043 0.036075161 1081.50611 Nielsen Centrifugal Distortion Constants ---------------------------------------- cm^-1 MHz DJ 0.4512312059D-08 0.1352757123D-03 DJK -0.1799388245D-07 -0.5394430250D-03 DK 0.1262971377D-06 0.3786292935D-02 dJ 0.2172228920D-09 0.6512178471D-05 R5 0.8178963208D-09 0.2451991484D-04 R6 0.1299645008D-09 0.3896237716D-05 Constants in the Symmetrically Reduced Hamiltonian -------------------------------------------------- cm^-1 MHz D J : 0.4519444001D-08 0.1354895226D-03 D JK : -0.1803667411D-07 -0.5407258865D-03 D K : 0.1263327974D-06 0.3787361986D-02 d 1 : -0.2172228920D-09 -0.6512178471D-05 d 2 : 0.1335304720D-09 0.4003142842D-05 Effective Rotational Constants (Include Terms due to Quartic Centrifugal Distortion Constants) --------------------------------------------------------------- Be in cm^-1 B(S) in cm^-1 B(S) in MHz a 0.090299862 0.090299863 2707.12177 b 0.037012545 0.037012547 1109.60825 c 0.036075043 0.036075039 1081.50246 Wilson Centrifugal Distortion Constants --------------------------------------- cm^-1 MHz DJ 0.4686828841D-08 0.1405075938D-03 DJK -0.2118005552D-07 -0.6349620904D-03 DK 0.1293087940D-06 0.3876580119D-02 Nielsen Centrifugal Distortion Constants ---------------------------------------- cm^-1 MHz DJ 0.4512312059D-08 0.1352757123D-03 DJK -0.1799388245D-07 -0.5394430250D-03 DK 0.1262971377D-06 0.3786292935D-02 dJ 0.2172228920D-09 0.6512178471D-05 R5 0.8178963208D-09 0.2451991484D-04 R6 0.1299645008D-09 0.3896237716D-05 ================================================== Average Coordinates and Mean Square Amplitudes ================================================== NOTE: Temperature is given in K between parentheses For Cartesian and internal coords., units are given between parentheses next to each label Mean Square Amplitudes of Normal Coordinates (in amu.bohr^2) ----------------------------------------------------------- Mode (0) (298.15) (298.15) class. 1 0.019490 0.019490 0.103246 2 0.019514 0.019514 0.103498 3 0.019534 0.019534 0.103707 4 0.019573 0.019573 0.104119 5 0.019685 0.019685 0.105320 6 0.019717 0.019717 0.105658 7 0.019810 0.019810 0.106659 8 0.019880 0.019880 0.107420 9 0.019917 0.019917 0.107816 10 0.019944 0.019944 0.108113 11 0.019975 0.019975 0.108444 12 0.020022 0.020022 0.108953 13 0.020027 0.020027 0.109006 14 0.039889 0.039944 0.432463 15 0.039986 0.040042 0.434556 16 0.040017 0.040073 0.435239 17 0.040213 0.040271 0.439504 18 0.041367 0.041441 0.465099 19 0.041436 0.041510 0.466640 20 0.041523 0.041599 0.468616 21 0.042471 0.042562 0.490256 22 0.044562 0.044693 0.539712 23 0.044751 0.044887 0.544317 24 0.046751 0.046939 0.594054 25 0.046888 0.047079 0.597524 26 0.047167 0.047367 0.604667 27 0.047586 0.047799 0.615447 28 0.049123 0.049389 0.655860 29 0.050902 0.051242 0.704227 30 0.054483 0.055012 0.806789 31 0.057093 0.057802 0.885947 32 0.058638 0.059471 0.934544 33 0.058836 0.059686 0.940859 34 0.061342 0.062428 1.022721 35 0.061813 0.062948 1.038477 36 0.063097 0.064373 1.082080 37 0.064662 0.066126 1.136415 38 0.069587 0.071761 1.316111 39 0.070619 0.072966 1.355429 40 0.070874 0.073266 1.365252 41 0.076263 0.079720 1.580736 42 0.083474 0.088780 1.893817 43 0.084198 0.089718 1.926834 44 0.085357 0.091230 1.980217 45 0.091829 0.099937 2.291924 46 0.101771 0.114208 2.815040 47 0.121446 0.145893 4.008724 48 0.135415 0.171313 4.983911 49 0.189703 0.294381 9.781038 50 0.217375 0.372343 12.842659 51 0.233977 0.424114 14.879297 52 0.235887 0.430313 15.123284 53 0.293249 0.639682 23.372757 54 0.356371 0.922235 34.517761 55 0.520547 1.913672 73.647154 56 0.802112 4.477735 174.866618 57 1.103300 8.428753 330.844582 Mean Square Amplitudes of Cartesian Coordinates ----------------------------------------------- Label <(S-Se)^2>^1/2 (0) <(S-Se)^2>^1/2 (298.15) X(1) (Angs) 0.051425 0.088749 Y(1) (Angs) 0.043699 0.051316 Z(1) (Angs) 0.062611 0.125089 X(2) (Angs) 0.028389 0.032418 Y(2) (Angs) 0.037976 0.068178 Z(2) (Angs) 0.041937 0.088733 X(3) (Angs) 0.047760 0.066232 Y(3) (Angs) 0.041611 0.046854 Z(3) (Angs) 0.057501 0.101697 X(4) (Angs) 0.055105 0.103607 Y(4) (Angs) 0.041666 0.071342 Z(4) (Angs) 0.061593 0.136498 X(5) (Angs) 0.048715 0.076535 Y(5) (Angs) 0.046763 0.078249 Z(5) (Angs) 0.059661 0.128696 X(6) (Angs) 0.121025 0.165316 Y(6) (Angs) 0.106453 0.139855 Z(6) (Angs) 0.162889 0.276376 X(7) (Angs) 0.145388 0.221885 Y(7) (Angs) 0.144871 0.192576 Z(7) (Angs) 0.107044 0.187871 X(8) (Angs) 0.172539 0.311722 Y(8) (Angs) 0.126499 0.151608 Z(8) (Angs) 0.095303 0.139612 X(9) (Angs) 0.093738 0.114341 Y(9) (Angs) 0.123731 0.167114 Z(9) (Angs) 0.177313 0.328123 X(10) (Angs) 0.137962 0.196778 Y(10) (Angs) 0.137895 0.185359 Z(10) (Angs) 0.136594 0.202838 X(11) (Angs) 0.139972 0.166105 Y(11) (Angs) 0.133712 0.182646 Z(11) (Angs) 0.135900 0.220545 X(12) (Angs) 0.062282 0.116833 Y(12) (Angs) 0.053758 0.107767 Z(12) (Angs) 0.044159 0.077297 X(13) (Angs) 0.052763 0.091670 Y(13) (Angs) 0.053859 0.094103 Z(13) (Angs) 0.051317 0.083199 X(14) (Angs) 0.067978 0.137073 Y(14) (Angs) 0.072814 0.177616 Z(14) (Angs) 0.074063 0.176016 X(15) (Angs) 0.170281 0.244161 Y(15) (Angs) 0.215610 0.459377 Z(15) (Angs) 0.120933 0.208456 X(16) (Angs) 0.123014 0.190095 Y(16) (Angs) 0.181075 0.291669 Z(16) (Angs) 0.166684 0.291070 X(17) (Angs) 0.170345 0.306934 Y(17) (Angs) 0.097005 0.156880 Z(17) (Angs) 0.226940 0.441749 X(18) (Angs) 0.140002 0.211401 Y(18) (Angs) 0.091294 0.107951 Z(18) (Angs) 0.188267 0.332996 X(19) (Angs) 0.144847 0.211887 Y(19) (Angs) 0.188595 0.358223 Z(19) (Angs) 0.091384 0.095834 X(20) (Angs) 0.138251 0.188361 Y(20) (Angs) 0.138186 0.178244 Z(20) (Angs) 0.139717 0.239666 X(21) (Angs) 0.140320 0.213688 Y(21) (Angs) 0.136930 0.166338 Z(21) (Angs) 0.141331 0.244185 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000206 -0.000000501 0.000000143 2 14 0.000000024 0.000000007 0.000000126 3 6 0.000000049 0.000000545 0.000000293 4 6 0.000000140 0.000000238 0.000000333 5 6 0.000000441 -0.000000193 0.000000375 6 1 0.000000421 -0.000000414 0.000000280 7 1 0.000000593 -0.000000147 0.000000661 8 1 -0.000000102 0.000000255 -0.000000011 9 1 0.000000179 0.000000484 0.000000499 10 1 0.000000157 0.000000760 0.000000581 11 1 -0.000000232 0.000000828 0.000000128 12 9 0.000000309 0.000000123 0.000000396 13 6 -0.000000350 0.000000067 -0.000000419 14 6 -0.000000377 -0.000000261 -0.000000566 15 1 -0.000000160 -0.000000311 -0.000000358 16 1 -0.000000569 -0.000000251 -0.000000832 17 1 -0.000000235 -0.000000625 -0.000000650 18 1 -0.000000487 0.000000410 -0.000000315 19 1 -0.000000502 0.000000187 -0.000000582 20 1 0.000000417 -0.000000701 0.000000158 21 1 0.000000078 -0.000000499 -0.000000241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000832 RMS 0.000000403 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 At 1st pt F.D. properties file 721 does not exist. At 1st pt F.D. properties file 722 does not exist. D2Numr ... symmetry will not be used. Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9379632898 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= 0.000011 -0.000059 0.000057 Rot= 1.000000 -0.000018 -0.000002 0.000003 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) = -626.034857401 A.U. after 6 cycles NFock= 6 Conv=0.68D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51643270D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.48D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.37D-02 2.39D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.19D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.87D-07 4.57D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.42D-10 1.70D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.28D-13 4.93D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.29D-16 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.50 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. ********************************************************************** Alpha occ. eigenvalues -- -66.10930 -24.64786 -10.17197 -10.17099 -10.16598 Alpha occ. eigenvalues -- -10.16081 -10.15280 -10.15260 -5.27931 -3.64010 Alpha occ. eigenvalues -- -3.63662 -3.63589 -1.16477 -0.80774 -0.76043 Alpha occ. eigenvalues -- -0.71203 -0.65210 -0.62026 -0.57006 -0.51460 Alpha occ. eigenvalues -- -0.47206 -0.46751 -0.44924 -0.44090 -0.43053 Alpha occ. eigenvalues -- -0.41328 -0.40902 -0.39088 -0.37100 -0.36564 Alpha occ. eigenvalues -- -0.35563 -0.35472 -0.34008 -0.33068 -0.28828 Alpha occ. eigenvalues -- -0.28372 Alpha virt. eigenvalues -- -0.00749 0.00508 0.01397 0.01890 0.03327 Alpha virt. eigenvalues -- 0.03656 0.04072 0.05094 0.05549 0.05895 Alpha virt. eigenvalues -- 0.06264 0.07218 0.08214 0.08564 0.08834 Alpha virt. eigenvalues -- 0.09913 0.10346 0.10763 0.11362 0.11569 Alpha virt. eigenvalues -- 0.11922 0.12469 0.12822 0.13473 0.14439 Alpha virt. eigenvalues -- 0.14673 0.15240 0.15685 0.16233 0.16396 Alpha virt. eigenvalues -- 0.17197 0.18163 0.20077 0.20549 0.20806 Alpha virt. eigenvalues -- 0.21159 0.22854 0.22945 0.24348 0.24931 Alpha virt. eigenvalues -- 0.25707 0.26262 0.26758 0.28083 0.29524 Alpha virt. eigenvalues -- 0.30325 0.30514 0.30928 0.32901 0.33452 Alpha virt. eigenvalues -- 0.33970 0.35526 0.36190 0.36943 0.37657 Alpha virt. eigenvalues -- 0.39798 0.41174 0.42063 0.42233 0.43502 Alpha virt. eigenvalues -- 0.44426 0.46194 0.46707 0.47217 0.48898 Alpha virt. eigenvalues -- 0.51205 0.51342 0.52127 0.54719 0.55192 Alpha virt. eigenvalues -- 0.55727 0.57294 0.58151 0.60239 0.60994 Alpha virt. eigenvalues -- 0.62151 0.63002 0.63686 0.63858 0.65072 Alpha virt. eigenvalues -- 0.66343 0.67077 0.67317 0.70548 0.70849 Alpha virt. eigenvalues -- 0.71902 0.72298 0.73414 0.74242 0.75117 Alpha virt. eigenvalues -- 0.75445 0.76404 0.77454 0.80263 0.80934 Alpha virt. eigenvalues -- 0.83220 0.85849 0.86585 0.88227 0.89268 Alpha virt. eigenvalues -- 0.92240 0.94075 0.95543 0.97461 0.98424 Alpha virt. eigenvalues -- 1.04013 1.05339 1.06663 1.08565 1.09042 Alpha virt. eigenvalues -- 1.13122 1.14721 1.15522 1.18229 1.18953 Alpha virt. eigenvalues -- 1.23322 1.23889 1.25440 1.27059 1.28439 Alpha virt. eigenvalues -- 1.29365 1.31079 1.32951 1.35481 1.36880 Alpha virt. eigenvalues -- 1.38139 1.38576 1.39960 1.43549 1.44079 Alpha virt. eigenvalues -- 1.46128 1.47681 1.48679 1.51034 1.52511 Alpha virt. eigenvalues -- 1.57136 1.65108 1.68295 1.69482 1.72963 Alpha virt. eigenvalues -- 1.73781 1.77953 1.80015 1.80539 1.82432 Alpha virt. eigenvalues -- 1.84289 1.86692 1.87271 1.88373 1.89884 Alpha virt. eigenvalues -- 1.91684 1.93565 1.98026 1.99883 2.02064 Alpha virt. eigenvalues -- 2.02910 2.07606 2.09206 2.12003 2.14081 Alpha virt. eigenvalues -- 2.16151 2.18104 2.19685 2.21549 2.22853 Alpha virt. eigenvalues -- 2.23701 2.25750 2.27148 2.28577 2.30691 Alpha virt. eigenvalues -- 2.32580 2.33649 2.35008 2.37577 2.38638 Alpha virt. eigenvalues -- 2.39605 2.42695 2.43703 2.46513 2.47297 Alpha virt. eigenvalues -- 2.51811 2.56414 2.57198 2.60896 2.64469 Alpha virt. eigenvalues -- 2.70415 2.73790 2.75552 2.76773 2.78106 Alpha virt. eigenvalues -- 2.80011 2.80951 2.81541 2.83475 2.84837 Alpha virt. eigenvalues -- 2.87114 2.90119 2.91211 2.98222 3.03604 Alpha virt. eigenvalues -- 3.12029 3.20643 3.21806 3.23708 3.26786 Alpha virt. eigenvalues -- 3.27632 3.28674 3.29462 3.32911 3.35965 Alpha virt. eigenvalues -- 3.40583 3.41894 3.44019 3.44730 3.47412 Alpha virt. eigenvalues -- 3.49566 3.51081 3.52602 3.54714 3.55477 Alpha virt. eigenvalues -- 3.55919 3.58771 3.60680 3.60848 3.63607 Alpha virt. eigenvalues -- 3.65344 3.65864 3.69919 3.72945 3.73955 Alpha virt. eigenvalues -- 3.80088 3.81737 3.85859 3.90933 3.93750 Alpha virt. eigenvalues -- 4.18903 4.19708 4.21146 4.23239 4.23798 Alpha virt. eigenvalues -- 4.27804 4.31097 4.39669 4.41636 4.42211 Alpha virt. eigenvalues -- 4.46360 5.97223 6.40391 6.43812 6.49438 Alpha virt. eigenvalues -- 9.10153 9.10298 9.23271 9.27072 9.46466 Alpha virt. eigenvalues -- 11.54711 11.66560 11.74042 23.85183 23.89532 Alpha virt. eigenvalues -- 23.96525 23.99479 24.01474 24.04326 66.89344 Alpha virt. eigenvalues -- 141.47456 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.761155 0.238651 0.014125 -0.053859 0.042427 -0.024221 2 Si 0.238651 11.529400 0.297882 -0.063218 -0.042846 0.001741 3 C 0.014125 0.297882 5.729775 0.092684 -0.067038 0.012159 4 C -0.053859 -0.063218 0.092684 5.301108 0.125444 -0.032637 5 C 0.042427 -0.042846 -0.067038 0.125444 5.382961 0.399198 6 H -0.024221 0.001741 0.012159 -0.032637 0.399198 0.608637 7 H -0.081720 0.018616 -0.009818 -0.049481 0.463799 -0.040309 8 H -0.008214 0.014269 -0.070042 0.453493 -0.054617 -0.008772 9 H 0.018780 0.003660 -0.018864 0.396376 -0.042601 -0.000698 10 H -0.015236 -0.006613 0.400801 -0.056238 0.020189 -0.000147 11 H 0.000954 -0.034230 0.383688 -0.018261 0.013624 -0.000185 12 F 0.049271 0.290437 0.017336 -0.008238 -0.025351 -0.000070 13 C -0.030123 0.268016 -0.077510 0.070944 -0.017079 -0.000996 14 C 0.043014 -0.112779 -0.003705 0.004101 -0.016722 -0.000153 15 H -0.001448 -0.002859 -0.000624 -0.000457 -0.000467 0.000001 16 H 0.000491 0.007092 0.000730 0.000306 -0.000076 -0.000000 17 H -0.004992 0.000085 -0.002002 -0.000486 0.001962 0.000007 18 H -0.000495 -0.031454 -0.010914 0.001038 0.001530 0.000008 19 H -0.000897 0.001349 0.007485 -0.006320 -0.001770 0.000031 20 H 0.396401 -0.029281 -0.001284 0.014152 -0.015617 -0.001324 21 H 0.374080 -0.010499 -0.014302 0.013436 -0.035573 -0.012363 7 8 9 10 11 12 1 C -0.081720 -0.008214 0.018780 -0.015236 0.000954 0.049271 2 Si 0.018616 0.014269 0.003660 -0.006613 -0.034230 0.290437 3 C -0.009818 -0.070042 -0.018864 0.400801 0.383688 0.017336 4 C -0.049481 0.453493 0.396376 -0.056238 -0.018261 -0.008238 5 C 0.463799 -0.054617 -0.042601 0.020189 0.013624 -0.025351 6 H -0.040309 -0.008772 -0.000698 -0.000147 -0.000185 -0.000070 7 H 0.587990 0.007966 -0.007834 0.000813 -0.000246 -0.000656 8 H 0.007966 0.604631 -0.040334 0.007613 -0.010817 -0.000155 9 H -0.007834 -0.040334 0.604955 -0.011545 -0.000663 -0.000045 10 H 0.000813 0.007613 -0.011545 0.563039 -0.030095 -0.001552 11 H -0.000246 -0.010817 -0.000663 -0.030095 0.575148 0.000670 12 F -0.000656 -0.000155 -0.000045 -0.001552 0.000670 9.253292 13 C 0.000840 -0.001114 -0.001452 -0.001245 0.001468 -0.023646 14 C -0.000691 -0.000120 0.000347 -0.001717 0.002820 -0.020110 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003301 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000234 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000512 18 H 0.000003 0.000057 -0.000001 0.000029 0.001410 -0.003725 19 H 0.000001 0.000170 0.000022 0.000037 0.000432 0.002369 20 H -0.008443 -0.000139 -0.000178 0.000020 0.000007 -0.002602 21 H 0.007513 0.001012 -0.000134 -0.000136 -0.000177 0.000631 13 14 15 16 17 18 1 C -0.030123 0.043014 -0.001448 0.000491 -0.004992 -0.000495 2 Si 0.268016 -0.112779 -0.002859 0.007092 0.000085 -0.031454 3 C -0.077510 -0.003705 -0.000624 0.000730 -0.002002 -0.010914 4 C 0.070944 0.004101 -0.000457 0.000306 -0.000486 0.001038 5 C -0.017079 -0.016722 -0.000467 -0.000076 0.001962 0.001530 6 H -0.000996 -0.000153 0.000001 -0.000000 0.000007 0.000008 7 H 0.000840 -0.000691 0.000003 -0.000000 0.000006 0.000003 8 H -0.001114 -0.000120 0.000003 -0.000001 0.000010 0.000057 9 H -0.001452 0.000347 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001245 -0.001717 0.000006 0.000004 0.000001 0.000029 11 H 0.001468 0.002820 0.000005 -0.000015 0.000015 0.001410 12 F -0.023646 -0.020110 0.003301 -0.000234 -0.000512 -0.003725 13 C 5.538183 0.072834 -0.069319 -0.028758 -0.045804 0.413450 14 C 0.072834 5.339286 0.444957 0.396234 0.415667 -0.026812 15 H -0.069319 0.444957 0.547938 -0.031152 -0.031757 -0.005094 16 H -0.028758 0.396234 -0.031152 0.586916 -0.032752 -0.007440 17 H -0.045804 0.415667 -0.031757 -0.032752 0.577126 0.007488 18 H 0.413450 -0.026812 -0.005094 -0.007440 0.007488 0.572253 19 H 0.377863 -0.039588 0.007422 -0.007823 -0.005883 -0.035220 20 H -0.004167 0.001958 0.000073 0.000009 -0.000203 -0.000100 21 H 0.009792 -0.002887 0.000086 -0.000100 0.000586 -0.000046 19 20 21 1 C -0.000897 0.396401 0.374080 2 Si 0.001349 -0.029281 -0.010499 3 C 0.007485 -0.001284 -0.014302 4 C -0.006320 0.014152 0.013436 5 C -0.001770 -0.015617 -0.035573 6 H 0.000031 -0.001324 -0.012363 7 H 0.000001 -0.008443 0.007513 8 H 0.000170 -0.000139 0.001012 9 H 0.000022 -0.000178 -0.000134 10 H 0.000037 0.000020 -0.000136 11 H 0.000432 0.000007 -0.000177 12 F 0.002369 -0.002602 0.000631 13 C 0.377863 -0.004167 0.009792 14 C -0.039588 0.001958 -0.002887 15 H 0.007422 0.000073 0.000086 16 H -0.007823 0.000009 -0.000100 17 H -0.005883 -0.000203 0.000586 18 H -0.035220 -0.000100 -0.000046 19 H 0.579625 0.000101 -0.000062 20 H 0.000101 0.561054 -0.031812 21 H -0.000062 -0.031812 0.577972 Mulliken charges: 1 1 C -0.718144 2 Si 1.662580 3 C -0.680563 4 C -0.183886 5 C -0.131375 6 H 0.100093 7 H 0.111649 8 H 0.105100 9 H 0.100211 10 H 0.131971 11 H 0.114449 12 F -0.530411 13 C -0.452177 14 C -0.495934 15 H 0.139379 16 H 0.116568 17 H 0.121438 18 H 0.124033 19 H 0.120657 20 H 0.121377 21 H 0.122984 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473783 2 Si 1.662580 3 C -0.434143 4 C 0.021426 5 C 0.080367 12 F -0.530411 13 C -0.207486 14 C -0.118548 APT charges: 1 1 C -0.294171 2 Si 1.581123 3 C -0.291177 4 C 0.115286 5 C 0.120422 6 H -0.059617 7 H -0.039910 8 H -0.044864 9 H -0.054490 10 H -0.019769 11 H -0.002918 12 F -0.695609 13 C -0.276816 14 C 0.091133 15 H -0.007614 16 H -0.046756 17 H -0.015173 18 H -0.026078 19 H -0.013831 20 H -0.008655 21 H -0.010517 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313342 2 Si 1.581123 3 C -0.313863 4 C 0.015932 5 C 0.020895 12 F -0.695609 13 C -0.316725 14 C 0.021590 Electronic spatial extent (au): = 1312.8317 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3875 Y= 0.5040 Z= -1.7670 Tot= 1.8779 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2742 YY= -57.9111 ZZ= -60.6553 XY= 0.3444 XZ= -1.9454 YZ= 1.3229 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3393 YY= 0.7024 ZZ= -2.0418 XY= 0.3444 XZ= -1.9454 YZ= 1.3229 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0881 YYY= -6.4571 ZZZ= 4.9855 XYY= 2.1216 XXY= -3.2660 XXZ= 4.4388 XZZ= -1.2340 YZZ= 2.0573 YYZ= 3.0966 XYZ= 2.4043 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.7967 YYYY= -363.2842 ZZZZ= -288.8619 XXXY= -7.3846 XXXZ= 3.9575 YYYX= -6.3494 YYYZ= -8.9631 ZZZX= 2.2783 ZZZY= -3.2069 XXYY= -256.2742 XXZZ= -242.1399 YYZZ= -107.1155 XXYZ= -5.0796 YYXZ= 1.6694 ZZXY= 1.3590 N-N= 4.849379632898D+02 E-N=-2.446225429068D+03 KE= 6.240394324306D+02 Exact polarizability: 108.085 0.778 88.507 -0.634 2.809 80.898 Approx polarizability: 132.852 -0.446 124.776 -0.211 0.463 122.100 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000382 -0.000000445 0.000001523 2 14 -0.000000070 -0.000001855 0.000002706 3 6 -0.000000254 -0.000000228 0.000000117 4 6 0.000001460 0.000000546 -0.000002177 5 6 0.000000330 0.000000434 -0.000001440 6 1 -0.000000039 -0.000000529 0.000000089 7 1 -0.000000289 -0.000000716 -0.000000430 8 1 0.000000419 0.000000032 -0.000000026 9 1 0.000000493 -0.000000228 -0.000000863 10 1 0.000000187 -0.000000233 -0.000000844 11 1 0.000000406 0.000000134 -0.000000459 12 9 0.000000326 -0.000002605 0.000001295 13 6 -0.000000171 -0.000000105 0.000000300 14 6 -0.000002027 0.000002911 -0.000002053 15 1 -0.000000323 0.000000874 -0.000000234 16 1 -0.000000218 0.000001108 0.000000205 17 1 -0.000000516 0.000000311 0.000000324 18 1 0.000000393 0.000000927 -0.000000021 19 1 0.000000200 0.000000372 0.000000462 20 1 -0.000000528 -0.000000630 0.000000613 21 1 -0.000000160 -0.000000076 0.000000912 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002911 RMS 0.000000960 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 1 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9392283050 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= -0.000011 0.000059 -0.000057 Rot= 1.000000 0.000018 0.000002 -0.000003 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) = -626.034857395 A.U. after 6 cycles NFock= 6 Conv=0.69D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51692452D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.47D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.37D-02 2.39D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.19D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.87D-07 4.56D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.42D-10 1.70D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.27D-13 4.93D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.28D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.49 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. ********************************************************************** Alpha occ. eigenvalues -- -66.10930 -24.64788 -10.17198 -10.17100 -10.16599 Alpha occ. eigenvalues -- -10.16081 -10.15280 -10.15260 -5.27931 -3.64010 Alpha occ. eigenvalues -- -3.63662 -3.63589 -1.16478 -0.80774 -0.76044 Alpha occ. eigenvalues -- -0.71203 -0.65210 -0.62027 -0.57007 -0.51460 Alpha occ. eigenvalues -- -0.47207 -0.46751 -0.44924 -0.44090 -0.43052 Alpha occ. eigenvalues -- -0.41332 -0.40906 -0.39085 -0.37100 -0.36565 Alpha occ. eigenvalues -- -0.35563 -0.35473 -0.34009 -0.33069 -0.28827 Alpha occ. eigenvalues -- -0.28372 Alpha virt. eigenvalues -- -0.00749 0.00509 0.01397 0.01890 0.03325 Alpha virt. eigenvalues -- 0.03658 0.04072 0.05094 0.05547 0.05893 Alpha virt. eigenvalues -- 0.06267 0.07218 0.08215 0.08563 0.08832 Alpha virt. eigenvalues -- 0.09911 0.10347 0.10760 0.11363 0.11570 Alpha virt. eigenvalues -- 0.11924 0.12468 0.12824 0.13472 0.14437 Alpha virt. eigenvalues -- 0.14671 0.15239 0.15686 0.16230 0.16393 Alpha virt. eigenvalues -- 0.17198 0.18172 0.20083 0.20545 0.20806 Alpha virt. eigenvalues -- 0.21161 0.22857 0.22937 0.24353 0.24930 Alpha virt. eigenvalues -- 0.25709 0.26262 0.26761 0.28079 0.29524 Alpha virt. eigenvalues -- 0.30319 0.30513 0.30928 0.32897 0.33455 Alpha virt. eigenvalues -- 0.33968 0.35527 0.36193 0.36941 0.37659 Alpha virt. eigenvalues -- 0.39795 0.41180 0.42059 0.42236 0.43500 Alpha virt. eigenvalues -- 0.44424 0.46183 0.46712 0.47214 0.48908 Alpha virt. eigenvalues -- 0.51199 0.51349 0.52137 0.54723 0.55187 Alpha virt. eigenvalues -- 0.55724 0.57297 0.58150 0.60241 0.60988 Alpha virt. eigenvalues -- 0.62154 0.62993 0.63680 0.63862 0.65074 Alpha virt. eigenvalues -- 0.66344 0.67075 0.67324 0.70553 0.70846 Alpha virt. eigenvalues -- 0.71899 0.72296 0.73415 0.74244 0.75117 Alpha virt. eigenvalues -- 0.75441 0.76409 0.77435 0.80264 0.80931 Alpha virt. eigenvalues -- 0.83222 0.85837 0.86588 0.88231 0.89278 Alpha virt. eigenvalues -- 0.92243 0.94068 0.95526 0.97469 0.98424 Alpha virt. eigenvalues -- 1.04006 1.05341 1.06671 1.08562 1.09038 Alpha virt. eigenvalues -- 1.13126 1.14717 1.15532 1.18226 1.18946 Alpha virt. eigenvalues -- 1.23315 1.23893 1.25454 1.27063 1.28443 Alpha virt. eigenvalues -- 1.29371 1.31075 1.32943 1.35471 1.36872 Alpha virt. eigenvalues -- 1.38139 1.38574 1.39954 1.43563 1.44086 Alpha virt. eigenvalues -- 1.46138 1.47688 1.48676 1.51036 1.52506 Alpha virt. eigenvalues -- 1.57113 1.65113 1.68289 1.69484 1.72965 Alpha virt. eigenvalues -- 1.73784 1.77952 1.80034 1.80539 1.82424 Alpha virt. eigenvalues -- 1.84293 1.86692 1.87280 1.88370 1.89869 Alpha virt. eigenvalues -- 1.91680 1.93560 1.98021 1.99885 2.02071 Alpha virt. eigenvalues -- 2.02906 2.07600 2.09209 2.12002 2.14084 Alpha virt. eigenvalues -- 2.16146 2.18103 2.19682 2.21549 2.22853 Alpha virt. eigenvalues -- 2.23686 2.25753 2.27146 2.28580 2.30695 Alpha virt. eigenvalues -- 2.32580 2.33639 2.35010 2.37584 2.38630 Alpha virt. eigenvalues -- 2.39601 2.42696 2.43697 2.46501 2.47301 Alpha virt. eigenvalues -- 2.51811 2.56413 2.57194 2.60903 2.64468 Alpha virt. eigenvalues -- 2.70412 2.73799 2.75538 2.76780 2.78109 Alpha virt. eigenvalues -- 2.80013 2.80942 2.81543 2.83488 2.84827 Alpha virt. eigenvalues -- 2.87111 2.90121 2.91209 2.98229 3.03597 Alpha virt. eigenvalues -- 3.12031 3.20647 3.21808 3.23706 3.26774 Alpha virt. eigenvalues -- 3.27639 3.28667 3.29454 3.32917 3.35978 Alpha virt. eigenvalues -- 3.40601 3.41874 3.44020 3.44730 3.47408 Alpha virt. eigenvalues -- 3.49566 3.51076 3.52602 3.54726 3.55482 Alpha virt. eigenvalues -- 3.55911 3.58780 3.60680 3.60858 3.63600 Alpha virt. eigenvalues -- 3.65353 3.65860 3.69920 3.72949 3.73958 Alpha virt. eigenvalues -- 3.80084 3.81727 3.85874 3.90921 3.93742 Alpha virt. eigenvalues -- 4.18902 4.19717 4.21143 4.23237 4.23795 Alpha virt. eigenvalues -- 4.27806 4.31091 4.39673 4.41634 4.42209 Alpha virt. eigenvalues -- 4.46360 5.97232 6.40390 6.43801 6.49432 Alpha virt. eigenvalues -- 9.10150 9.10294 9.23269 9.27065 9.46466 Alpha virt. eigenvalues -- 11.54714 11.66560 11.74039 23.85182 23.89534 Alpha virt. eigenvalues -- 23.96526 23.99479 24.01471 24.04324 66.89344 Alpha virt. eigenvalues -- 141.47465 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.761090 0.238816 0.014200 -0.053563 0.042067 -0.024172 2 Si 0.238816 11.529160 0.297556 -0.063316 -0.042798 0.001735 3 C 0.014200 0.297556 5.729429 0.092914 -0.066921 0.012158 4 C -0.053563 -0.063316 0.092914 5.301078 0.125244 -0.032592 5 C 0.042067 -0.042798 -0.066921 0.125244 5.383349 0.399100 6 H -0.024172 0.001735 0.012158 -0.032592 0.399100 0.608643 7 H -0.081785 0.018629 -0.009815 -0.049592 0.463938 -0.040309 8 H -0.008259 0.014351 -0.070008 0.453303 -0.054477 -0.008766 9 H 0.018769 0.003674 -0.018898 0.396451 -0.042640 -0.000700 10 H -0.015252 -0.006567 0.400818 -0.056330 0.020230 -0.000147 11 H 0.000956 -0.034198 0.383703 -0.018237 0.013577 -0.000186 12 F 0.049217 0.290497 0.017273 -0.008139 -0.025390 -0.000070 13 C -0.029985 0.267963 -0.077297 0.071101 -0.017175 -0.000999 14 C 0.043046 -0.112713 -0.003758 0.004149 -0.016828 -0.000151 15 H -0.001444 -0.002844 -0.000618 -0.000459 -0.000468 0.000001 16 H 0.000508 0.007037 0.000728 0.000308 -0.000077 -0.000000 17 H -0.005051 0.000142 -0.002001 -0.000493 0.001963 0.000007 18 H -0.000499 -0.031405 -0.010929 0.001030 0.001526 0.000008 19 H -0.000899 0.001331 0.007508 -0.006346 -0.001767 0.000031 20 H 0.396516 -0.029312 -0.001283 0.014151 -0.015709 -0.001313 21 H 0.373918 -0.010496 -0.014285 0.013318 -0.035323 -0.012373 7 8 9 10 11 12 1 C -0.081785 -0.008259 0.018769 -0.015252 0.000956 0.049217 2 Si 0.018629 0.014351 0.003674 -0.006567 -0.034198 0.290497 3 C -0.009815 -0.070008 -0.018898 0.400818 0.383703 0.017273 4 C -0.049592 0.453303 0.396451 -0.056330 -0.018237 -0.008139 5 C 0.463938 -0.054477 -0.042640 0.020230 0.013577 -0.025390 6 H -0.040309 -0.008766 -0.000700 -0.000147 -0.000186 -0.000070 7 H 0.588039 0.007967 -0.007834 0.000815 -0.000245 -0.000647 8 H 0.007967 0.604613 -0.040329 0.007614 -0.010795 -0.000154 9 H -0.007834 -0.040329 0.604944 -0.011534 -0.000675 -0.000045 10 H 0.000815 0.007614 -0.011534 0.563047 -0.030083 -0.001542 11 H -0.000245 -0.010795 -0.000675 -0.030083 0.575094 0.000668 12 F -0.000647 -0.000154 -0.000045 -0.001542 0.000668 9.253113 13 C 0.000839 -0.001142 -0.001455 -0.001273 0.001467 -0.023359 14 C -0.000693 -0.000123 0.000349 -0.001711 0.002827 -0.020263 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003293 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000235 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000504 18 H 0.000003 0.000057 -0.000001 0.000029 0.001407 -0.003721 19 H 0.000000 0.000172 0.000022 0.000038 0.000434 0.002364 20 H -0.008458 -0.000140 -0.000178 0.000020 0.000007 -0.002598 21 H 0.007512 0.001012 -0.000134 -0.000136 -0.000176 0.000630 13 14 15 16 17 18 1 C -0.029985 0.043046 -0.001444 0.000508 -0.005051 -0.000499 2 Si 0.267963 -0.112713 -0.002844 0.007037 0.000142 -0.031405 3 C -0.077297 -0.003758 -0.000618 0.000728 -0.002001 -0.010929 4 C 0.071101 0.004149 -0.000459 0.000308 -0.000493 0.001030 5 C -0.017175 -0.016828 -0.000468 -0.000077 0.001963 0.001526 6 H -0.000999 -0.000151 0.000001 -0.000000 0.000007 0.000008 7 H 0.000839 -0.000693 0.000003 -0.000000 0.000006 0.000003 8 H -0.001142 -0.000123 0.000003 -0.000001 0.000010 0.000057 9 H -0.001455 0.000349 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001273 -0.001711 0.000006 0.000004 0.000001 0.000029 11 H 0.001467 0.002827 0.000005 -0.000015 0.000015 0.001407 12 F -0.023359 -0.020263 0.003293 -0.000235 -0.000504 -0.003721 13 C 5.537630 0.072748 -0.069334 -0.028786 -0.045777 0.413361 14 C 0.072748 5.339557 0.444964 0.396322 0.415611 -0.026723 15 H -0.069334 0.444964 0.548007 -0.031158 -0.031765 -0.005096 16 H -0.028786 0.396322 -0.031158 0.586887 -0.032751 -0.007437 17 H -0.045777 0.415611 -0.031765 -0.032751 0.577155 0.007489 18 H 0.413361 -0.026723 -0.005096 -0.007437 0.007489 0.572244 19 H 0.377935 -0.039677 0.007425 -0.007826 -0.005884 -0.035207 20 H -0.004180 0.001984 0.000072 0.000009 -0.000203 -0.000100 21 H 0.009852 -0.002942 0.000087 -0.000101 0.000601 -0.000046 19 20 21 1 C -0.000899 0.396516 0.373918 2 Si 0.001331 -0.029312 -0.010496 3 C 0.007508 -0.001283 -0.014285 4 C -0.006346 0.014151 0.013318 5 C -0.001767 -0.015709 -0.035323 6 H 0.000031 -0.001313 -0.012373 7 H 0.000000 -0.008458 0.007512 8 H 0.000172 -0.000140 0.001012 9 H 0.000022 -0.000178 -0.000134 10 H 0.000038 0.000020 -0.000136 11 H 0.000434 0.000007 -0.000176 12 F 0.002364 -0.002598 0.000630 13 C 0.377935 -0.004180 0.009852 14 C -0.039677 0.001984 -0.002942 15 H 0.007425 0.000072 0.000087 16 H -0.007826 0.000009 -0.000101 17 H -0.005884 -0.000203 0.000601 18 H -0.035207 -0.000100 -0.000046 19 H 0.579627 0.000100 -0.000071 20 H 0.000100 0.561059 -0.031818 21 H -0.000071 -0.031818 0.577993 Mulliken charges: 1 1 C -0.718195 2 Si 1.662758 3 C -0.680475 4 C -0.183981 5 C -0.131422 6 H 0.100094 7 H 0.111626 8 H 0.105092 9 H 0.100213 10 H 0.131954 11 H 0.114450 12 F -0.530388 13 C -0.452134 14 C -0.495977 15 H 0.139318 16 H 0.116586 17 H 0.121428 18 H 0.124009 19 H 0.120690 20 H 0.121375 21 H 0.122979 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473841 2 Si 1.662758 3 C -0.434071 4 C 0.021324 5 C 0.080299 12 F -0.530388 13 C -0.207435 14 C -0.118645 APT charges: 1 1 C -0.294175 2 Si 1.581196 3 C -0.291197 4 C 0.115243 5 C 0.120503 6 H -0.059606 7 H -0.039942 8 H -0.044841 9 H -0.054474 10 H -0.019783 11 H -0.002913 12 F -0.695691 13 C -0.276812 14 C 0.091144 15 H -0.007660 16 H -0.046748 17 H -0.015168 18 H -0.026056 19 H -0.013843 20 H -0.008670 21 H -0.010507 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313352 2 Si 1.581196 3 C -0.313893 4 C 0.015928 5 C 0.020955 12 F -0.695691 13 C -0.316711 14 C 0.021568 Electronic spatial extent (au): = 1312.6745 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3879 Y= 0.5046 Z= -1.7668 Tot= 1.8780 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2739 YY= -57.9141 ZZ= -60.6575 XY= 0.3455 XZ= -1.9461 YZ= 1.3261 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3413 YY= 0.7010 ZZ= -2.0424 XY= 0.3455 XZ= -1.9461 YZ= 1.3261 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0899 YYY= -6.4778 ZZZ= 5.0001 XYY= 2.1191 XXY= -3.2749 XXZ= 4.4457 XZZ= -1.2350 YZZ= 2.0582 YYZ= 3.0943 XYZ= 2.4063 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.0579 YYYY= -363.4943 ZZZZ= -289.0925 XXXY= -7.4106 XXXZ= 3.9741 YYYX= -6.3997 YYYZ= -8.8708 ZZZX= 2.2604 ZZZY= -3.0816 XXYY= -256.2072 XXZZ= -242.0545 YYZZ= -107.1959 XXYZ= -5.0348 YYXZ= 1.6716 ZZXY= 1.3574 N-N= 4.849392283050D+02 E-N=-2.446227555485D+03 KE= 6.240394370003D+02 Exact polarizability: 108.066 0.780 88.513 -0.632 2.803 80.902 Approx polarizability: 132.843 -0.446 124.778 -0.207 0.459 122.104 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001034 0.000000153 -0.000000915 2 14 0.000000058 0.000001782 -0.000002910 3 6 0.000000495 -0.000000234 -0.000001214 4 6 -0.000001223 -0.000001281 0.000001355 5 6 -0.000000662 -0.000001322 0.000001751 6 1 -0.000000358 -0.000000733 0.000000553 7 1 0.000000004 -0.000000903 -0.000000107 8 1 -0.000000200 -0.000000044 0.000000132 9 1 0.000000352 -0.000000532 -0.000000239 10 1 0.000000561 -0.000000454 -0.000001040 11 1 0.000000432 0.000000275 -0.000000818 12 9 -0.000000413 0.000001680 -0.000001742 13 6 0.000000938 0.000001309 -0.000000613 14 6 0.000001471 -0.000001784 0.000003199 15 1 -0.000000257 -0.000000000 0.000000107 16 1 0.000000153 0.000000707 0.000000723 17 1 0.000000096 0.000000002 0.000001128 18 1 0.000000195 0.000000959 -0.000000455 19 1 0.000000482 0.000000973 0.000000426 20 1 -0.000000490 -0.000000450 0.000000192 21 1 -0.000000599 -0.000000104 0.000000487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003199 RMS 0.000000984 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 1 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9349935720 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= -0.000034 -0.000024 -0.000019 Rot= 1.000000 -0.000019 0.000008 0.000008 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) = -626.034857383 A.U. after 6 cycles NFock= 6 Conv=0.87D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51603673D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.48D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.37D-02 2.39D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.19D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.87D-07 4.57D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.42D-10 1.70D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.28D-13 4.93D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.29D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.49 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. ********************************************************************** Alpha occ. eigenvalues -- -66.10930 -24.64788 -10.17198 -10.17100 -10.16597 Alpha occ. eigenvalues -- -10.16081 -10.15281 -10.15260 -5.27931 -3.64010 Alpha occ. eigenvalues -- -3.63662 -3.63590 -1.16479 -0.80774 -0.76043 Alpha occ. eigenvalues -- -0.71203 -0.65210 -0.62026 -0.57007 -0.51460 Alpha occ. eigenvalues -- -0.47207 -0.46752 -0.44924 -0.44091 -0.43051 Alpha occ. eigenvalues -- -0.41332 -0.40904 -0.39087 -0.37099 -0.36565 Alpha occ. eigenvalues -- -0.35563 -0.35473 -0.34008 -0.33069 -0.28827 Alpha occ. eigenvalues -- -0.28372 Alpha virt. eigenvalues -- -0.00749 0.00508 0.01398 0.01889 0.03326 Alpha virt. eigenvalues -- 0.03657 0.04073 0.05093 0.05547 0.05896 Alpha virt. eigenvalues -- 0.06265 0.07218 0.08214 0.08563 0.08833 Alpha virt. eigenvalues -- 0.09911 0.10346 0.10760 0.11362 0.11570 Alpha virt. eigenvalues -- 0.11924 0.12471 0.12824 0.13473 0.14436 Alpha virt. eigenvalues -- 0.14671 0.15239 0.15688 0.16232 0.16395 Alpha virt. eigenvalues -- 0.17196 0.18167 0.20079 0.20548 0.20807 Alpha virt. eigenvalues -- 0.21159 0.22855 0.22942 0.24351 0.24930 Alpha virt. eigenvalues -- 0.25708 0.26259 0.26760 0.28081 0.29525 Alpha virt. eigenvalues -- 0.30319 0.30515 0.30927 0.32901 0.33452 Alpha virt. eigenvalues -- 0.33969 0.35525 0.36192 0.36944 0.37652 Alpha virt. eigenvalues -- 0.39798 0.41179 0.42061 0.42232 0.43501 Alpha virt. eigenvalues -- 0.44428 0.46191 0.46708 0.47214 0.48906 Alpha virt. eigenvalues -- 0.51201 0.51341 0.52135 0.54719 0.55188 Alpha virt. eigenvalues -- 0.55719 0.57293 0.58143 0.60237 0.60993 Alpha virt. eigenvalues -- 0.62151 0.62998 0.63687 0.63861 0.65073 Alpha virt. eigenvalues -- 0.66340 0.67078 0.67319 0.70553 0.70847 Alpha virt. eigenvalues -- 0.71903 0.72297 0.73412 0.74246 0.75117 Alpha virt. eigenvalues -- 0.75443 0.76411 0.77446 0.80263 0.80923 Alpha virt. eigenvalues -- 0.83214 0.85848 0.86585 0.88223 0.89284 Alpha virt. eigenvalues -- 0.92237 0.94069 0.95530 0.97468 0.98431 Alpha virt. eigenvalues -- 1.04005 1.05335 1.06672 1.08570 1.09051 Alpha virt. eigenvalues -- 1.13122 1.14710 1.15515 1.18234 1.18947 Alpha virt. eigenvalues -- 1.23317 1.23890 1.25449 1.27059 1.28440 Alpha virt. eigenvalues -- 1.29372 1.31075 1.32949 1.35481 1.36869 Alpha virt. eigenvalues -- 1.38139 1.38578 1.39954 1.43560 1.44093 Alpha virt. eigenvalues -- 1.46132 1.47690 1.48681 1.51026 1.52508 Alpha virt. eigenvalues -- 1.57118 1.65109 1.68290 1.69485 1.72968 Alpha virt. eigenvalues -- 1.73784 1.77949 1.80028 1.80542 1.82424 Alpha virt. eigenvalues -- 1.84292 1.86693 1.87275 1.88365 1.89871 Alpha virt. eigenvalues -- 1.91674 1.93569 1.98024 1.99880 2.02075 Alpha virt. eigenvalues -- 2.02906 2.07599 2.09207 2.11997 2.14076 Alpha virt. eigenvalues -- 2.16148 2.18109 2.19682 2.21543 2.22857 Alpha virt. eigenvalues -- 2.23685 2.25755 2.27147 2.28573 2.30690 Alpha virt. eigenvalues -- 2.32581 2.33643 2.35011 2.37579 2.38633 Alpha virt. eigenvalues -- 2.39605 2.42697 2.43705 2.46503 2.47291 Alpha virt. eigenvalues -- 2.51812 2.56413 2.57189 2.60903 2.64475 Alpha virt. eigenvalues -- 2.70411 2.73792 2.75546 2.76776 2.78108 Alpha virt. eigenvalues -- 2.80001 2.80949 2.81536 2.83490 2.84838 Alpha virt. eigenvalues -- 2.87107 2.90120 2.91223 2.98224 3.03602 Alpha virt. eigenvalues -- 3.12029 3.20640 3.21805 3.23709 3.26787 Alpha virt. eigenvalues -- 3.27640 3.28671 3.29448 3.32918 3.35979 Alpha virt. eigenvalues -- 3.40584 3.41883 3.44013 3.44736 3.47414 Alpha virt. eigenvalues -- 3.49568 3.51083 3.52599 3.54722 3.55480 Alpha virt. eigenvalues -- 3.55900 3.58782 3.60679 3.60854 3.63603 Alpha virt. eigenvalues -- 3.65344 3.65860 3.69923 3.72952 3.73957 Alpha virt. eigenvalues -- 3.80087 3.81732 3.85878 3.90923 3.93745 Alpha virt. eigenvalues -- 4.18901 4.19711 4.21147 4.23238 4.23798 Alpha virt. eigenvalues -- 4.27806 4.31090 4.39669 4.41641 4.42209 Alpha virt. eigenvalues -- 4.46360 5.97224 6.40389 6.43805 6.49430 Alpha virt. eigenvalues -- 9.10150 9.10294 9.23268 9.27066 9.46466 Alpha virt. eigenvalues -- 11.54709 11.66551 11.74048 23.85183 23.89535 Alpha virt. eigenvalues -- 23.96525 23.99478 24.01470 24.04325 66.89343 Alpha virt. eigenvalues -- 141.47454 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.760610 0.238884 0.013951 -0.053294 0.042433 -0.024183 2 Si 0.238884 11.529215 0.298136 -0.063569 -0.042907 0.001741 3 C 0.013951 0.298136 5.729135 0.092910 -0.067039 0.012154 4 C -0.053294 -0.063569 0.092910 5.301209 0.125216 -0.032575 5 C 0.042433 -0.042907 -0.067039 0.125216 5.383054 0.399088 6 H -0.024183 0.001741 0.012154 -0.032575 0.399088 0.608644 7 H -0.081720 0.018627 -0.009790 -0.049612 0.463864 -0.040306 8 H -0.008253 0.014372 -0.070003 0.453269 -0.054475 -0.008765 9 H 0.018757 0.003664 -0.018920 0.396468 -0.042617 -0.000700 10 H -0.015267 -0.006535 0.400824 -0.056373 0.020234 -0.000147 11 H 0.000938 -0.034233 0.383688 -0.018224 0.013614 -0.000186 12 F 0.049161 0.290417 0.017255 -0.008099 -0.025385 -0.000070 13 C -0.029829 0.267852 -0.077256 0.071018 -0.017128 -0.000996 14 C 0.042894 -0.112685 -0.003765 0.004212 -0.016750 -0.000152 15 H -0.001446 -0.002870 -0.000626 -0.000459 -0.000464 0.000001 16 H 0.000495 0.007084 0.000730 0.000306 -0.000077 -0.000000 17 H -0.005003 0.000090 -0.002000 -0.000489 0.001958 0.000007 18 H -0.000521 -0.031425 -0.010927 0.001026 0.001541 0.000008 19 H -0.000889 0.001315 0.007464 -0.006313 -0.001787 0.000031 20 H 0.396563 -0.029352 -0.001279 0.014149 -0.015738 -0.001310 21 H 0.373953 -0.010485 -0.014262 0.013312 -0.035379 -0.012375 7 8 9 10 11 12 1 C -0.081720 -0.008253 0.018757 -0.015267 0.000938 0.049161 2 Si 0.018627 0.014372 0.003664 -0.006535 -0.034233 0.290417 3 C -0.009790 -0.070003 -0.018920 0.400824 0.383688 0.017255 4 C -0.049612 0.453269 0.396468 -0.056373 -0.018224 -0.008099 5 C 0.463864 -0.054475 -0.042617 0.020234 0.013614 -0.025385 6 H -0.040306 -0.008765 -0.000700 -0.000147 -0.000186 -0.000070 7 H 0.588064 0.007967 -0.007836 0.000816 -0.000245 -0.000645 8 H 0.007967 0.604607 -0.040328 0.007615 -0.010789 -0.000153 9 H -0.007836 -0.040328 0.604945 -0.011532 -0.000677 -0.000045 10 H 0.000816 0.007615 -0.011532 0.563048 -0.030080 -0.001538 11 H -0.000245 -0.010789 -0.000677 -0.030080 0.575084 0.000666 12 F -0.000645 -0.000153 -0.000045 -0.001538 0.000666 9.253244 13 C 0.000834 -0.001147 -0.001452 -0.001269 0.001494 -0.023499 14 C -0.000691 -0.000123 0.000348 -0.001718 0.002824 -0.020140 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003301 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000234 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000512 18 H 0.000003 0.000058 -0.000001 0.000029 0.001413 -0.003723 19 H 0.000000 0.000171 0.000022 0.000037 0.000431 0.002366 20 H -0.008462 -0.000140 -0.000178 0.000020 0.000007 -0.002594 21 H 0.007512 0.001011 -0.000134 -0.000136 -0.000176 0.000631 13 14 15 16 17 18 1 C -0.029829 0.042894 -0.001446 0.000495 -0.005003 -0.000521 2 Si 0.267852 -0.112685 -0.002870 0.007084 0.000090 -0.031425 3 C -0.077256 -0.003765 -0.000626 0.000730 -0.002000 -0.010927 4 C 0.071018 0.004212 -0.000459 0.000306 -0.000489 0.001026 5 C -0.017128 -0.016750 -0.000464 -0.000077 0.001958 0.001541 6 H -0.000996 -0.000152 0.000001 -0.000000 0.000007 0.000008 7 H 0.000834 -0.000691 0.000003 -0.000000 0.000006 0.000003 8 H -0.001147 -0.000123 0.000003 -0.000001 0.000010 0.000058 9 H -0.001452 0.000348 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001269 -0.001718 0.000006 0.000004 0.000001 0.000029 11 H 0.001494 0.002824 0.000005 -0.000015 0.000015 0.001413 12 F -0.023499 -0.020140 0.003301 -0.000234 -0.000512 -0.003723 13 C 5.537738 0.072737 -0.069307 -0.028788 -0.045793 0.413444 14 C 0.072737 5.339381 0.444957 0.396272 0.415663 -0.026784 15 H -0.069307 0.444957 0.547955 -0.031155 -0.031760 -0.005099 16 H -0.028788 0.396272 -0.031155 0.586916 -0.032753 -0.007436 17 H -0.045793 0.415663 -0.031760 -0.032753 0.577140 0.007488 18 H 0.413444 -0.026784 -0.005099 -0.007436 0.007488 0.572237 19 H 0.377904 -0.039580 0.007423 -0.007827 -0.005884 -0.035222 20 H -0.004180 0.001983 0.000072 0.000009 -0.000203 -0.000100 21 H 0.009801 -0.002904 0.000086 -0.000100 0.000592 -0.000046 19 20 21 1 C -0.000889 0.396563 0.373953 2 Si 0.001315 -0.029352 -0.010485 3 C 0.007464 -0.001279 -0.014262 4 C -0.006313 0.014149 0.013312 5 C -0.001787 -0.015738 -0.035379 6 H 0.000031 -0.001310 -0.012375 7 H 0.000000 -0.008462 0.007512 8 H 0.000171 -0.000140 0.001011 9 H 0.000022 -0.000178 -0.000134 10 H 0.000037 0.000020 -0.000136 11 H 0.000431 0.000007 -0.000176 12 F 0.002366 -0.002594 0.000631 13 C 0.377904 -0.004180 0.009801 14 C -0.039580 0.001983 -0.002904 15 H 0.007423 0.000072 0.000086 16 H -0.007827 0.000009 -0.000100 17 H -0.005884 -0.000203 0.000592 18 H -0.035222 -0.000100 -0.000046 19 H 0.579635 0.000100 -0.000066 20 H 0.000100 0.561070 -0.031816 21 H -0.000066 -0.031816 0.577994 Mulliken charges: 1 1 C -0.718235 2 Si 1.662663 3 C -0.680381 4 C -0.184090 5 C -0.131253 6 H 0.100090 7 H 0.111610 8 H 0.105095 9 H 0.100215 10 H 0.131961 11 H 0.114448 12 F -0.530401 13 C -0.452180 14 C -0.495978 15 H 0.139371 16 H 0.116571 17 H 0.121425 18 H 0.124036 19 H 0.120666 20 H 0.121379 21 H 0.122988 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473868 2 Si 1.662663 3 C -0.433973 4 C 0.021220 5 C 0.080448 12 F -0.530401 13 C -0.207477 14 C -0.118612 APT charges: 1 1 C -0.294168 2 Si 1.581199 3 C -0.291208 4 C 0.115245 5 C 0.120509 6 H -0.059604 7 H -0.039948 8 H -0.044837 9 H -0.054477 10 H -0.019785 11 H -0.002914 12 F -0.695696 13 C -0.276814 14 C 0.091179 15 H -0.007634 16 H -0.046760 17 H -0.015180 18 H -0.026080 19 H -0.013838 20 H -0.008677 21 H -0.010513 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313357 2 Si 1.581199 3 C -0.313907 4 C 0.015932 5 C 0.020958 12 F -0.695696 13 C -0.316732 14 C 0.021605 Electronic spatial extent (au): = 1312.7881 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3889 Y= 0.5044 Z= -1.7664 Tot= 1.8778 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2763 YY= -57.9122 ZZ= -60.6564 XY= 0.3459 XZ= -1.9477 YZ= 1.3241 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3386 YY= 0.7028 ZZ= -2.0414 XY= 0.3459 XZ= -1.9477 YZ= 1.3241 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0901 YYY= -6.4630 ZZZ= 5.0005 XYY= 2.1250 XXY= -3.2692 XXZ= 4.4391 XZZ= -1.2359 YZZ= 2.0583 YYZ= 3.0937 XYZ= 2.4058 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.4835 YYYY= -363.3111 ZZZZ= -289.0641 XXXY= -7.3413 XXXZ= 3.9252 YYYX= -6.3195 YYYZ= -8.9107 ZZZX= 2.2123 ZZZY= -3.1516 XXYY= -256.2346 XXZZ= -242.1158 YYZZ= -107.1507 XXYZ= -5.0565 YYXZ= 1.6554 ZZXY= 1.3721 N-N= 4.849349935720D+02 E-N=-2.446219152016D+03 KE= 6.240394224161D+02 Exact polarizability: 108.073 0.777 88.506 -0.629 2.805 80.904 Approx polarizability: 132.844 -0.446 124.775 -0.207 0.461 122.105 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001913 -0.000000185 -0.000002403 2 14 0.000001189 -0.000002300 -0.000003517 3 6 0.000000015 0.000000056 -0.000003015 4 6 -0.000001697 0.000000294 0.000002819 5 6 0.000001868 -0.000000303 0.000003269 6 1 -0.000000155 -0.000000553 0.000000795 7 1 0.000000369 -0.000000842 0.000000074 8 1 -0.000000403 0.000000165 0.000000226 9 1 0.000000272 -0.000000360 0.000000059 10 1 0.000000538 -0.000000593 -0.000001295 11 1 0.000000307 0.000000536 -0.000001024 12 9 -0.000005933 -0.000001631 -0.000000599 13 6 0.000003482 -0.000002406 0.000002180 14 6 -0.000001526 0.000005081 0.000000450 15 1 -0.000000789 0.000001531 -0.000000354 16 1 -0.000000102 0.000001292 0.000000896 17 1 -0.000000362 -0.000000168 -0.000000027 18 1 0.000000628 0.000001306 0.000000629 19 1 0.000000900 -0.000000176 0.000000777 20 1 -0.000000074 -0.000000453 -0.000000170 21 1 -0.000000440 -0.000000292 0.000000231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005933 RMS 0.000001634 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 2 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9421481185 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= 0.000034 0.000024 0.000019 Rot= 1.000000 0.000019 -0.000008 -0.000008 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) = -626.034857377 A.U. after 6 cycles NFock= 6 Conv=0.86D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51729207D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.47D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.37D-02 2.39D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.19D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.87D-07 4.56D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.42D-10 1.70D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.28D-13 4.94D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.29D-16 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.50 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. ********************************************************************** Alpha occ. eigenvalues -- -66.10930 -24.64786 -10.17197 -10.17099 -10.16599 Alpha occ. eigenvalues -- -10.16082 -10.15280 -10.15260 -5.27931 -3.64009 Alpha occ. eigenvalues -- -3.63662 -3.63589 -1.16476 -0.80773 -0.76044 Alpha occ. eigenvalues -- -0.71203 -0.65210 -0.62027 -0.57006 -0.51460 Alpha occ. eigenvalues -- -0.47206 -0.46751 -0.44924 -0.44090 -0.43053 Alpha occ. eigenvalues -- -0.41328 -0.40904 -0.39086 -0.37101 -0.36564 Alpha occ. eigenvalues -- -0.35563 -0.35473 -0.34008 -0.33068 -0.28828 Alpha occ. eigenvalues -- -0.28372 Alpha virt. eigenvalues -- -0.00749 0.00510 0.01396 0.01891 0.03326 Alpha virt. eigenvalues -- 0.03657 0.04071 0.05094 0.05548 0.05892 Alpha virt. eigenvalues -- 0.06267 0.07218 0.08215 0.08564 0.08833 Alpha virt. eigenvalues -- 0.09912 0.10347 0.10762 0.11362 0.11570 Alpha virt. eigenvalues -- 0.11922 0.12466 0.12822 0.13472 0.14440 Alpha virt. eigenvalues -- 0.14673 0.15240 0.15683 0.16231 0.16394 Alpha virt. eigenvalues -- 0.17198 0.18169 0.20081 0.20547 0.20805 Alpha virt. eigenvalues -- 0.21162 0.22856 0.22940 0.24350 0.24932 Alpha virt. eigenvalues -- 0.25709 0.26265 0.26758 0.28081 0.29523 Alpha virt. eigenvalues -- 0.30324 0.30512 0.30929 0.32897 0.33454 Alpha virt. eigenvalues -- 0.33969 0.35528 0.36191 0.36940 0.37664 Alpha virt. eigenvalues -- 0.39795 0.41175 0.42061 0.42237 0.43501 Alpha virt. eigenvalues -- 0.44422 0.46186 0.46711 0.47217 0.48900 Alpha virt. eigenvalues -- 0.51203 0.51350 0.52128 0.54722 0.55190 Alpha virt. eigenvalues -- 0.55732 0.57298 0.58159 0.60243 0.60989 Alpha virt. eigenvalues -- 0.62154 0.62996 0.63679 0.63859 0.65074 Alpha virt. eigenvalues -- 0.66347 0.67074 0.67322 0.70547 0.70848 Alpha virt. eigenvalues -- 0.71897 0.72297 0.73417 0.74240 0.75118 Alpha virt. eigenvalues -- 0.75444 0.76403 0.77444 0.80264 0.80942 Alpha virt. eigenvalues -- 0.83229 0.85838 0.86589 0.88235 0.89261 Alpha virt. eigenvalues -- 0.92246 0.94074 0.95539 0.97462 0.98417 Alpha virt. eigenvalues -- 1.04014 1.05344 1.06662 1.08558 1.09029 Alpha virt. eigenvalues -- 1.13126 1.14728 1.15539 1.18222 1.18952 Alpha virt. eigenvalues -- 1.23319 1.23892 1.25445 1.27063 1.28443 Alpha virt. eigenvalues -- 1.29364 1.31078 1.32945 1.35471 1.36884 Alpha virt. eigenvalues -- 1.38139 1.38571 1.39960 1.43553 1.44072 Alpha virt. eigenvalues -- 1.46135 1.47679 1.48674 1.51044 1.52509 Alpha virt. eigenvalues -- 1.57131 1.65112 1.68294 1.69480 1.72960 Alpha virt. eigenvalues -- 1.73781 1.77955 1.80021 1.80537 1.82432 Alpha virt. eigenvalues -- 1.84290 1.86691 1.87276 1.88378 1.89881 Alpha virt. eigenvalues -- 1.91689 1.93556 1.98023 1.99888 2.02060 Alpha virt. eigenvalues -- 2.02910 2.07607 2.09207 2.12008 2.14088 Alpha virt. eigenvalues -- 2.16149 2.18098 2.19686 2.21555 2.22848 Alpha virt. eigenvalues -- 2.23702 2.25748 2.27148 2.28583 2.30695 Alpha virt. eigenvalues -- 2.32579 2.33646 2.35007 2.37581 2.38635 Alpha virt. eigenvalues -- 2.39601 2.42695 2.43694 2.46512 2.47306 Alpha virt. eigenvalues -- 2.51810 2.56414 2.57203 2.60895 2.64462 Alpha virt. eigenvalues -- 2.70416 2.73797 2.75544 2.76777 2.78106 Alpha virt. eigenvalues -- 2.80023 2.80945 2.81548 2.83474 2.84826 Alpha virt. eigenvalues -- 2.87118 2.90120 2.91197 2.98227 3.03599 Alpha virt. eigenvalues -- 3.12031 3.20651 3.21809 3.23704 3.26773 Alpha virt. eigenvalues -- 3.27631 3.28671 3.29467 3.32910 3.35964 Alpha virt. eigenvalues -- 3.40600 3.41885 3.44026 3.44724 3.47406 Alpha virt. eigenvalues -- 3.49563 3.51074 3.52605 3.54719 3.55479 Alpha virt. eigenvalues -- 3.55930 3.58769 3.60680 3.60852 3.63603 Alpha virt. eigenvalues -- 3.65353 3.65865 3.69916 3.72942 3.73956 Alpha virt. eigenvalues -- 3.80085 3.81732 3.85856 3.90930 3.93746 Alpha virt. eigenvalues -- 4.18903 4.19714 4.21142 4.23237 4.23794 Alpha virt. eigenvalues -- 4.27804 4.31098 4.39673 4.41629 4.42211 Alpha virt. eigenvalues -- 4.46359 5.97231 6.40393 6.43809 6.49440 Alpha virt. eigenvalues -- 9.10153 9.10298 9.23272 9.27071 9.46466 Alpha virt. eigenvalues -- 11.54716 11.66569 11.74032 23.85182 23.89531 Alpha virt. eigenvalues -- 23.96526 23.99479 24.01475 24.04326 66.89345 Alpha virt. eigenvalues -- 141.47467 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.761637 0.238582 0.014375 -0.054129 0.042060 -0.024210 2 Si 0.238582 11.529346 0.297301 -0.062967 -0.042736 0.001735 3 C 0.014375 0.297301 5.730068 0.092689 -0.066921 0.012162 4 C -0.054129 -0.062967 0.092689 5.300977 0.125473 -0.032654 5 C 0.042060 -0.042736 -0.066921 0.125473 5.383256 0.399210 6 H -0.024210 0.001735 0.012162 -0.032654 0.399210 0.608636 7 H -0.081785 0.018618 -0.009843 -0.049461 0.463873 -0.040311 8 H -0.008220 0.014249 -0.070047 0.453527 -0.054619 -0.008773 9 H 0.018792 0.003671 -0.018843 0.396359 -0.042624 -0.000697 10 H -0.015221 -0.006645 0.400795 -0.056194 0.020185 -0.000147 11 H 0.000972 -0.034194 0.383704 -0.018274 0.013588 -0.000185 12 F 0.049326 0.290517 0.017355 -0.008278 -0.025356 -0.000069 13 C -0.030279 0.268126 -0.077552 0.071026 -0.017125 -0.001000 14 C 0.043166 -0.112806 -0.003697 0.004038 -0.016799 -0.000152 15 H -0.001445 -0.002833 -0.000616 -0.000457 -0.000472 0.000001 16 H 0.000503 0.007045 0.000727 0.000307 -0.000075 -0.000000 17 H -0.005039 0.000136 -0.002003 -0.000490 0.001966 0.000007 18 H -0.000473 -0.031433 -0.010915 0.001041 0.001515 0.000008 19 H -0.000907 0.001364 0.007529 -0.006352 -0.001750 0.000031 20 H 0.396354 -0.029242 -0.001288 0.014154 -0.015588 -0.001327 21 H 0.374045 -0.010510 -0.014325 0.013443 -0.035517 -0.012361 7 8 9 10 11 12 1 C -0.081785 -0.008220 0.018792 -0.015221 0.000972 0.049326 2 Si 0.018618 0.014249 0.003671 -0.006645 -0.034194 0.290517 3 C -0.009843 -0.070047 -0.018843 0.400795 0.383704 0.017355 4 C -0.049461 0.453527 0.396359 -0.056194 -0.018274 -0.008278 5 C 0.463873 -0.054619 -0.042624 0.020185 0.013588 -0.025356 6 H -0.040311 -0.008773 -0.000697 -0.000147 -0.000185 -0.000069 7 H 0.587964 0.007966 -0.007832 0.000812 -0.000246 -0.000657 8 H 0.007966 0.604636 -0.040335 0.007613 -0.010822 -0.000155 9 H -0.007832 -0.040335 0.604954 -0.011548 -0.000661 -0.000045 10 H 0.000812 0.007613 -0.011548 0.563037 -0.030098 -0.001555 11 H -0.000246 -0.010822 -0.000661 -0.030098 0.575158 0.000673 12 F -0.000657 -0.000155 -0.000045 -0.001555 0.000673 9.253161 13 C 0.000845 -0.001109 -0.001455 -0.001249 0.001440 -0.023506 14 C -0.000693 -0.000120 0.000348 -0.001711 0.002823 -0.020233 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003293 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000235 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000504 18 H 0.000003 0.000057 -0.000001 0.000029 0.001404 -0.003722 19 H 0.000001 0.000171 0.000022 0.000038 0.000435 0.002367 20 H -0.008439 -0.000139 -0.000178 0.000020 0.000007 -0.002607 21 H 0.007513 0.001013 -0.000134 -0.000136 -0.000177 0.000629 13 14 15 16 17 18 1 C -0.030279 0.043166 -0.001445 0.000503 -0.005039 -0.000473 2 Si 0.268126 -0.112806 -0.002833 0.007045 0.000136 -0.031433 3 C -0.077552 -0.003697 -0.000616 0.000727 -0.002003 -0.010915 4 C 0.071026 0.004038 -0.000457 0.000307 -0.000490 0.001041 5 C -0.017125 -0.016799 -0.000472 -0.000075 0.001966 0.001515 6 H -0.001000 -0.000152 0.000001 -0.000000 0.000007 0.000008 7 H 0.000845 -0.000693 0.000003 -0.000000 0.000006 0.000003 8 H -0.001109 -0.000120 0.000003 -0.000001 0.000010 0.000057 9 H -0.001455 0.000348 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001249 -0.001711 0.000006 0.000004 0.000001 0.000029 11 H 0.001440 0.002823 0.000005 -0.000015 0.000015 0.001404 12 F -0.023506 -0.020233 0.003293 -0.000235 -0.000504 -0.003722 13 C 5.538077 0.072846 -0.069347 -0.028756 -0.045788 0.413368 14 C 0.072846 5.339461 0.444964 0.396285 0.415615 -0.026751 15 H -0.069347 0.444964 0.547990 -0.031155 -0.031762 -0.005091 16 H -0.028756 0.396285 -0.031155 0.586887 -0.032750 -0.007440 17 H -0.045788 0.415615 -0.031762 -0.032750 0.577140 0.007488 18 H 0.413368 -0.026751 -0.005091 -0.007440 0.007488 0.572259 19 H 0.377893 -0.039685 0.007424 -0.007822 -0.005883 -0.035205 20 H -0.004167 0.001960 0.000073 0.000009 -0.000204 -0.000101 21 H 0.009843 -0.002925 0.000087 -0.000100 0.000595 -0.000046 19 20 21 1 C -0.000907 0.396354 0.374045 2 Si 0.001364 -0.029242 -0.010510 3 C 0.007529 -0.001288 -0.014325 4 C -0.006352 0.014154 0.013443 5 C -0.001750 -0.015588 -0.035517 6 H 0.000031 -0.001327 -0.012361 7 H 0.000001 -0.008439 0.007513 8 H 0.000171 -0.000139 0.001013 9 H 0.000022 -0.000178 -0.000134 10 H 0.000038 0.000020 -0.000136 11 H 0.000435 0.000007 -0.000177 12 F 0.002367 -0.002607 0.000629 13 C 0.377893 -0.004167 0.009843 14 C -0.039685 0.001960 -0.002925 15 H 0.007424 0.000073 0.000087 16 H -0.007822 0.000009 -0.000100 17 H -0.005883 -0.000204 0.000595 18 H -0.035205 -0.000101 -0.000046 19 H 0.579617 0.000100 -0.000067 20 H 0.000100 0.561043 -0.031814 21 H -0.000067 -0.031814 0.577970 Mulliken charges: 1 1 C -0.718104 2 Si 1.662674 3 C -0.680656 4 C -0.183776 5 C -0.131544 6 H 0.100096 7 H 0.111665 8 H 0.105097 9 H 0.100209 10 H 0.131965 11 H 0.114450 12 F -0.530398 13 C -0.452131 14 C -0.495934 15 H 0.139327 16 H 0.116584 17 H 0.121442 18 H 0.124006 19 H 0.120681 20 H 0.121373 21 H 0.122975 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473756 2 Si 1.662674 3 C -0.434241 4 C 0.021530 5 C 0.080217 12 F -0.530398 13 C -0.207444 14 C -0.118582 APT charges: 1 1 C -0.294178 2 Si 1.581120 3 C -0.291167 4 C 0.115284 5 C 0.120416 6 H -0.059620 7 H -0.039904 8 H -0.044868 9 H -0.054488 10 H -0.019766 11 H -0.002916 12 F -0.695603 13 C -0.276812 14 C 0.091099 15 H -0.007640 16 H -0.046744 17 H -0.015161 18 H -0.026055 19 H -0.013836 20 H -0.008648 21 H -0.010511 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313337 2 Si 1.581120 3 C -0.313849 4 C 0.015928 5 C 0.020892 12 F -0.695603 13 C -0.316704 14 C 0.021553 Electronic spatial extent (au): = 1312.7182 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3865 Y= 0.5042 Z= -1.7673 Tot= 1.8781 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2718 YY= -57.9131 ZZ= -60.6565 XY= 0.3440 XZ= -1.9438 YZ= 1.3248 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3420 YY= 0.7007 ZZ= -2.0427 XY= 0.3440 XZ= -1.9438 YZ= 1.3248 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0879 YYY= -6.4719 ZZZ= 4.9852 XYY= 2.1156 XXY= -3.2718 XXZ= 4.4455 XZZ= -1.2331 YZZ= 2.0572 YYZ= 3.0972 XYZ= 2.4049 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.3715 YYYY= -363.4675 ZZZZ= -288.8903 XXXY= -7.4541 XXXZ= 4.0064 YYYX= -6.4296 YYYZ= -8.9232 ZZZX= 2.3264 ZZZY= -3.1369 XXYY= -256.2469 XXZZ= -242.0786 YYZZ= -107.1607 XXYZ= -5.0578 YYXZ= 1.6856 ZZXY= 1.3442 N-N= 4.849421481185D+02 E-N=-2.446233723587D+03 KE= 6.240394351243D+02 Exact polarizability: 108.078 0.781 88.514 -0.637 2.806 80.895 Approx polarizability: 132.851 -0.446 124.779 -0.212 0.461 122.099 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002461 0.000000053 0.000003167 2 14 -0.000001040 0.000001983 0.000003397 3 6 0.000000266 -0.000000653 0.000001794 4 6 0.000001939 -0.000000971 -0.000003516 5 6 -0.000002151 -0.000000666 -0.000003079 6 1 -0.000000254 -0.000000650 -0.000000201 7 1 -0.000000657 -0.000000835 -0.000000625 8 1 0.000000628 -0.000000104 -0.000000118 9 1 0.000000529 -0.000000439 -0.000001135 10 1 0.000000170 -0.000000110 -0.000000599 11 1 0.000000510 0.000000032 -0.000000062 12 9 0.000005782 0.000000798 -0.000000076 13 6 -0.000002760 0.000002894 -0.000002758 14 6 0.000001171 -0.000003246 0.000001032 15 1 -0.000000171 -0.000000524 -0.000000715 16 1 -0.000000226 0.000000845 0.000000380 17 1 0.000000446 -0.000000693 0.000001391 18 1 -0.000000437 0.000001509 -0.000001022 19 1 0.000000061 0.000001471 0.000000772 20 1 -0.000000982 -0.000000800 0.000000749 21 1 -0.000000362 0.000000105 0.000001225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005782 RMS 0.000001583 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 2 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9256365143 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= 0.000035 -0.000058 -0.000056 Rot= 1.000000 -0.000013 -0.000009 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) = -626.034857331 A.U. after 6 cycles NFock= 6 Conv=0.68D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51658888D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.48D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.37D-02 2.39D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.19D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.87D-07 4.56D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.43D-10 1.70D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.28D-13 4.93D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.29D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.50 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. ********************************************************************** Alpha occ. eigenvalues -- -66.10930 -24.64787 -10.17197 -10.17100 -10.16598 Alpha occ. eigenvalues -- -10.16082 -10.15281 -10.15259 -5.27931 -3.64010 Alpha occ. eigenvalues -- -3.63662 -3.63590 -1.16478 -0.80774 -0.76044 Alpha occ. eigenvalues -- -0.71203 -0.65210 -0.62027 -0.57006 -0.51460 Alpha occ. eigenvalues -- -0.47206 -0.46751 -0.44924 -0.44088 -0.43053 Alpha occ. eigenvalues -- -0.41329 -0.40906 -0.39089 -0.37100 -0.36564 Alpha occ. eigenvalues -- -0.35563 -0.35472 -0.34008 -0.33069 -0.28828 Alpha occ. eigenvalues -- -0.28372 Alpha virt. eigenvalues -- -0.00749 0.00509 0.01397 0.01890 0.03325 Alpha virt. eigenvalues -- 0.03657 0.04072 0.05094 0.05548 0.05893 Alpha virt. eigenvalues -- 0.06264 0.07218 0.08214 0.08565 0.08832 Alpha virt. eigenvalues -- 0.09910 0.10346 0.10762 0.11365 0.11569 Alpha virt. eigenvalues -- 0.11923 0.12467 0.12821 0.13472 0.14439 Alpha virt. eigenvalues -- 0.14674 0.15240 0.15684 0.16231 0.16393 Alpha virt. eigenvalues -- 0.17201 0.18165 0.20079 0.20544 0.20806 Alpha virt. eigenvalues -- 0.21160 0.22855 0.22939 0.24351 0.24933 Alpha virt. eigenvalues -- 0.25705 0.26264 0.26759 0.28080 0.29525 Alpha virt. eigenvalues -- 0.30320 0.30514 0.30934 0.32897 0.33457 Alpha virt. eigenvalues -- 0.33966 0.35528 0.36188 0.36942 0.37662 Alpha virt. eigenvalues -- 0.39798 0.41178 0.42058 0.42234 0.43501 Alpha virt. eigenvalues -- 0.44426 0.46185 0.46715 0.47213 0.48907 Alpha virt. eigenvalues -- 0.51196 0.51355 0.52134 0.54720 0.55186 Alpha virt. eigenvalues -- 0.55726 0.57292 0.58153 0.60242 0.60987 Alpha virt. eigenvalues -- 0.62148 0.62994 0.63678 0.63860 0.65073 Alpha virt. eigenvalues -- 0.66341 0.67075 0.67319 0.70550 0.70848 Alpha virt. eigenvalues -- 0.71898 0.72300 0.73412 0.74240 0.75120 Alpha virt. eigenvalues -- 0.75440 0.76408 0.77456 0.80262 0.80929 Alpha virt. eigenvalues -- 0.83221 0.85839 0.86587 0.88230 0.89268 Alpha virt. eigenvalues -- 0.92236 0.94062 0.95532 0.97451 0.98428 Alpha virt. eigenvalues -- 1.04016 1.05347 1.06665 1.08569 1.09044 Alpha virt. eigenvalues -- 1.13118 1.14711 1.15538 1.18228 1.18949 Alpha virt. eigenvalues -- 1.23323 1.23891 1.25451 1.27057 1.28440 Alpha virt. eigenvalues -- 1.29367 1.31080 1.32952 1.35473 1.36881 Alpha virt. eigenvalues -- 1.38136 1.38577 1.39958 1.43558 1.44084 Alpha virt. eigenvalues -- 1.46134 1.47681 1.48670 1.51039 1.52506 Alpha virt. eigenvalues -- 1.57127 1.65105 1.68294 1.69482 1.72962 Alpha virt. eigenvalues -- 1.73773 1.77959 1.80013 1.80534 1.82430 Alpha virt. eigenvalues -- 1.84295 1.86689 1.87270 1.88368 1.89873 Alpha virt. eigenvalues -- 1.91687 1.93555 1.98026 1.99879 2.02063 Alpha virt. eigenvalues -- 2.02911 2.07595 2.09208 2.12002 2.14083 Alpha virt. eigenvalues -- 2.16145 2.18102 2.19675 2.21553 2.22851 Alpha virt. eigenvalues -- 2.23691 2.25752 2.27144 2.28576 2.30691 Alpha virt. eigenvalues -- 2.32582 2.33620 2.35011 2.37574 2.38631 Alpha virt. eigenvalues -- 2.39605 2.42694 2.43697 2.46500 2.47302 Alpha virt. eigenvalues -- 2.51815 2.56415 2.57200 2.60892 2.64470 Alpha virt. eigenvalues -- 2.70408 2.73798 2.75542 2.76775 2.78110 Alpha virt. eigenvalues -- 2.80009 2.80943 2.81542 2.83477 2.84835 Alpha virt. eigenvalues -- 2.87111 2.90117 2.91211 2.98227 3.03599 Alpha virt. eigenvalues -- 3.12043 3.20645 3.21807 3.23708 3.26781 Alpha virt. eigenvalues -- 3.27633 3.28656 3.29457 3.32915 3.35966 Alpha virt. eigenvalues -- 3.40594 3.41885 3.44013 3.44726 3.47408 Alpha virt. eigenvalues -- 3.49566 3.51074 3.52601 3.54714 3.55489 Alpha virt. eigenvalues -- 3.55920 3.58773 3.60679 3.60852 3.63612 Alpha virt. eigenvalues -- 3.65355 3.65866 3.69924 3.72959 3.73957 Alpha virt. eigenvalues -- 3.80088 3.81732 3.85874 3.90921 3.93746 Alpha virt. eigenvalues -- 4.18903 4.19715 4.21143 4.23239 4.23793 Alpha virt. eigenvalues -- 4.27805 4.31094 4.39675 4.41640 4.42213 Alpha virt. eigenvalues -- 4.46355 5.97226 6.40390 6.43805 6.49434 Alpha virt. eigenvalues -- 9.10149 9.10297 9.23271 9.27067 9.46467 Alpha virt. eigenvalues -- 11.54708 11.66568 11.74028 23.85181 23.89533 Alpha virt. eigenvalues -- 23.96526 23.99476 24.01470 24.04329 66.89342 Alpha virt. eigenvalues -- 141.47458 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.760836 0.238760 0.014556 -0.053836 0.042286 -0.024213 2 Si 0.238760 11.529205 0.297588 -0.063106 -0.042858 0.001744 3 C 0.014556 0.297588 5.729626 0.092767 -0.067080 0.012162 4 C -0.053836 -0.063106 0.092767 5.300948 0.125484 -0.032610 5 C 0.042286 -0.042858 -0.067080 0.125484 5.383064 0.399156 6 H -0.024213 0.001744 0.012162 -0.032610 0.399156 0.608634 7 H -0.081743 0.018633 -0.009842 -0.049509 0.463852 -0.040307 8 H -0.008241 0.014298 -0.070036 0.453445 -0.054574 -0.008766 9 H 0.018777 0.003656 -0.018875 0.396419 -0.042622 -0.000700 10 H -0.015234 -0.006578 0.400757 -0.056183 0.020156 -0.000147 11 H 0.000944 -0.034181 0.383688 -0.018295 0.013619 -0.000186 12 F 0.049193 0.290508 0.017447 -0.008245 -0.025400 -0.000070 13 C -0.030080 0.268335 -0.077505 0.071014 -0.017133 -0.000998 14 C 0.042985 -0.112907 -0.003789 0.004124 -0.016774 -0.000153 15 H -0.001444 -0.002843 -0.000621 -0.000457 -0.000468 0.000001 16 H 0.000498 0.007044 0.000730 0.000307 -0.000075 -0.000000 17 H -0.005014 0.000126 -0.002001 -0.000490 0.001952 0.000007 18 H -0.000503 -0.031460 -0.010957 0.001044 0.001530 0.000008 19 H -0.000882 0.001353 0.007527 -0.006358 -0.001773 0.000031 20 H 0.396458 -0.029291 -0.001294 0.014151 -0.015656 -0.001321 21 H 0.374032 -0.010510 -0.014317 0.013417 -0.035510 -0.012362 7 8 9 10 11 12 1 C -0.081743 -0.008241 0.018777 -0.015234 0.000944 0.049193 2 Si 0.018633 0.014298 0.003656 -0.006578 -0.034181 0.290508 3 C -0.009842 -0.070036 -0.018875 0.400757 0.383688 0.017447 4 C -0.049509 0.453445 0.396419 -0.056183 -0.018295 -0.008245 5 C 0.463852 -0.054574 -0.042622 0.020156 0.013619 -0.025400 6 H -0.040307 -0.008766 -0.000700 -0.000147 -0.000186 -0.000070 7 H 0.587984 0.007966 -0.007830 0.000813 -0.000246 -0.000653 8 H 0.007966 0.604626 -0.040334 0.007613 -0.010809 -0.000155 9 H -0.007830 -0.040334 0.604951 -0.011544 -0.000666 -0.000045 10 H 0.000813 0.007613 -0.011544 0.563058 -0.030092 -0.001552 11 H -0.000246 -0.010809 -0.000666 -0.030092 0.575170 0.000667 12 F -0.000653 -0.000155 -0.000045 -0.001552 0.000667 9.253137 13 C 0.000843 -0.001120 -0.001453 -0.001256 0.001446 -0.023454 14 C -0.000691 -0.000121 0.000348 -0.001715 0.002840 -0.020214 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003298 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000235 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000504 18 H 0.000003 0.000057 -0.000001 0.000029 0.001412 -0.003729 19 H 0.000001 0.000171 0.000022 0.000038 0.000434 0.002366 20 H -0.008443 -0.000139 -0.000178 0.000020 0.000007 -0.002600 21 H 0.007512 0.001011 -0.000134 -0.000136 -0.000177 0.000634 13 14 15 16 17 18 1 C -0.030080 0.042985 -0.001444 0.000498 -0.005014 -0.000503 2 Si 0.268335 -0.112907 -0.002843 0.007044 0.000126 -0.031460 3 C -0.077505 -0.003789 -0.000621 0.000730 -0.002001 -0.010957 4 C 0.071014 0.004124 -0.000457 0.000307 -0.000490 0.001044 5 C -0.017133 -0.016774 -0.000468 -0.000075 0.001952 0.001530 6 H -0.000998 -0.000153 0.000001 -0.000000 0.000007 0.000008 7 H 0.000843 -0.000691 0.000003 -0.000000 0.000006 0.000003 8 H -0.001120 -0.000121 0.000003 -0.000001 0.000010 0.000057 9 H -0.001453 0.000348 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001256 -0.001715 0.000006 0.000004 0.000001 0.000029 11 H 0.001446 0.002840 0.000005 -0.000015 0.000015 0.001412 12 F -0.023454 -0.020214 0.003298 -0.000235 -0.000504 -0.003729 13 C 5.537591 0.072788 -0.069363 -0.028728 -0.045832 0.413405 14 C 0.072788 5.339670 0.444971 0.396268 0.415674 -0.026731 15 H -0.069363 0.444971 0.548038 -0.031160 -0.031768 -0.005094 16 H -0.028728 0.396268 -0.031160 0.586899 -0.032753 -0.007446 17 H -0.045832 0.415674 -0.031768 -0.032753 0.577162 0.007491 18 H 0.413405 -0.026731 -0.005094 -0.007446 0.007491 0.572259 19 H 0.377793 -0.039594 0.007427 -0.007825 -0.005890 -0.035213 20 H -0.004170 0.001964 0.000072 0.000009 -0.000202 -0.000100 21 H 0.009838 -0.002907 0.000086 -0.000100 0.000593 -0.000046 19 20 21 1 C -0.000882 0.396458 0.374032 2 Si 0.001353 -0.029291 -0.010510 3 C 0.007527 -0.001294 -0.014317 4 C -0.006358 0.014151 0.013417 5 C -0.001773 -0.015656 -0.035510 6 H 0.000031 -0.001321 -0.012362 7 H 0.000001 -0.008443 0.007512 8 H 0.000171 -0.000139 0.001011 9 H 0.000022 -0.000178 -0.000134 10 H 0.000038 0.000020 -0.000136 11 H 0.000434 0.000007 -0.000177 12 F 0.002366 -0.002600 0.000634 13 C 0.377793 -0.004170 0.009838 14 C -0.039594 0.001964 -0.002907 15 H 0.007427 0.000072 0.000086 16 H -0.007825 0.000009 -0.000100 17 H -0.005890 -0.000202 0.000593 18 H -0.035213 -0.000100 -0.000046 19 H 0.579652 0.000100 -0.000068 20 H 0.000100 0.561052 -0.031810 21 H -0.000068 -0.031810 0.577972 Mulliken charges: 1 1 C -0.718135 2 Si 1.662484 3 C -0.680533 4 C -0.184033 5 C -0.131176 6 H 0.100089 7 H 0.111647 8 H 0.105093 9 H 0.100209 10 H 0.131940 11 H 0.114419 12 F -0.530395 13 C -0.451961 14 C -0.496037 15 H 0.139305 16 H 0.116583 17 H 0.121416 18 H 0.124042 19 H 0.120688 20 H 0.121372 21 H 0.122981 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473782 2 Si 1.662484 3 C -0.434173 4 C 0.021269 5 C 0.080561 12 F -0.530395 13 C -0.207231 14 C -0.118733 APT charges: 1 1 C -0.294131 2 Si 1.581187 3 C -0.291229 4 C 0.115278 5 C 0.120412 6 H -0.059612 7 H -0.039908 8 H -0.044856 9 H -0.054487 10 H -0.019765 11 H -0.002937 12 F -0.695653 13 C -0.276803 14 C 0.091262 15 H -0.007679 16 H -0.046761 17 H -0.015192 18 H -0.026095 19 H -0.013861 20 H -0.008674 21 H -0.010497 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313302 2 Si 1.581187 3 C -0.313930 4 C 0.015935 5 C 0.020892 12 F -0.695653 13 C -0.316759 14 C 0.021630 Electronic spatial extent (au): = 1312.8933 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3869 Y= 0.5046 Z= -1.7672 Tot= 1.8781 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2729 YY= -57.9122 ZZ= -60.6584 XY= 0.3435 XZ= -1.9451 YZ= 1.3239 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3416 YY= 0.7023 ZZ= -2.0439 XY= 0.3435 XZ= -1.9451 YZ= 1.3239 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0791 YYY= -6.4563 ZZZ= 4.9963 XYY= 2.1176 XXY= -3.2700 XXZ= 4.4470 XZZ= -1.2330 YZZ= 2.0616 YYZ= 3.1010 XYZ= 2.4058 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.6041 YYYY= -363.2842 ZZZZ= -289.1263 XXXY= -7.3641 XXXZ= 4.0628 YYYX= -6.3295 YYYZ= -8.9751 ZZZX= 2.3544 ZZZY= -3.1807 XXYY= -256.2442 XXZZ= -242.1462 YYZZ= -107.1645 XXYZ= -5.0669 YYXZ= 1.6992 ZZXY= 1.3674 N-N= 4.849256365143D+02 E-N=-2.446200426025D+03 KE= 6.240393774254D+02 Exact polarizability: 108.076 0.773 88.507 -0.637 2.812 80.906 Approx polarizability: 132.846 -0.452 124.775 -0.211 0.466 122.107 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005119 -0.000001257 -0.000006230 2 14 -0.000000362 -0.000009989 -0.000006665 3 6 -0.000005849 -0.000002553 0.000008200 4 6 -0.000002419 -0.000000349 0.000003260 5 6 0.000003177 0.000005594 -0.000004911 6 1 0.000000420 -0.000000064 -0.000000694 7 1 -0.000000050 0.000000452 -0.000000503 8 1 -0.000000151 -0.000000623 0.000000015 9 1 -0.000000048 -0.000000038 0.000000145 10 1 -0.000000058 0.000000301 0.000000327 11 1 -0.000000675 -0.000000545 0.000000714 12 9 0.000010962 -0.000006538 -0.000007881 13 6 -0.000000032 0.000003873 -0.000003077 14 6 -0.000008506 0.000006538 0.000012993 15 1 -0.000001096 0.000000046 0.000001049 16 1 -0.000000744 0.000002617 0.000002075 17 1 -0.000001551 0.000000424 0.000002633 18 1 0.000000814 0.000001255 -0.000001050 19 1 0.000000459 0.000001726 0.000000102 20 1 0.000000228 -0.000000370 -0.000000307 21 1 0.000000363 -0.000000499 -0.000000194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012993 RMS 0.000003920 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 3 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9515688857 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= -0.000035 0.000058 0.000056 Rot= 1.000000 0.000013 0.000009 -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) = -626.034857325 A.U. after 6 cycles NFock= 6 Conv=0.64D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51677770D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.47D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.37D-02 2.39D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.19D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.87D-07 4.57D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.42D-10 1.70D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.28D-13 4.93D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.29D-16 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.49 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. ********************************************************************** Alpha occ. eigenvalues -- -66.10930 -24.64787 -10.17198 -10.17099 -10.16598 Alpha occ. eigenvalues -- -10.16080 -10.15279 -10.15262 -5.27931 -3.64009 Alpha occ. eigenvalues -- -3.63662 -3.63589 -1.16477 -0.80774 -0.76043 Alpha occ. eigenvalues -- -0.71204 -0.65210 -0.62026 -0.57007 -0.51460 Alpha occ. eigenvalues -- -0.47206 -0.46752 -0.44924 -0.44092 -0.43052 Alpha occ. eigenvalues -- -0.41331 -0.40902 -0.39084 -0.37101 -0.36565 Alpha occ. eigenvalues -- -0.35563 -0.35473 -0.34009 -0.33068 -0.28827 Alpha occ. eigenvalues -- -0.28372 Alpha virt. eigenvalues -- -0.00748 0.00509 0.01396 0.01890 0.03326 Alpha virt. eigenvalues -- 0.03656 0.04072 0.05094 0.05547 0.05896 Alpha virt. eigenvalues -- 0.06268 0.07217 0.08216 0.08562 0.08834 Alpha virt. eigenvalues -- 0.09913 0.10347 0.10761 0.11360 0.11570 Alpha virt. eigenvalues -- 0.11924 0.12470 0.12825 0.13473 0.14436 Alpha virt. eigenvalues -- 0.14670 0.15240 0.15687 0.16232 0.16396 Alpha virt. eigenvalues -- 0.17194 0.18170 0.20082 0.20550 0.20806 Alpha virt. eigenvalues -- 0.21161 0.22856 0.22944 0.24351 0.24929 Alpha virt. eigenvalues -- 0.25711 0.26260 0.26760 0.28082 0.29523 Alpha virt. eigenvalues -- 0.30324 0.30513 0.30923 0.32900 0.33450 Alpha virt. eigenvalues -- 0.33972 0.35525 0.36195 0.36942 0.37654 Alpha virt. eigenvalues -- 0.39796 0.41176 0.42064 0.42235 0.43501 Alpha virt. eigenvalues -- 0.44424 0.46191 0.46705 0.47217 0.48900 Alpha virt. eigenvalues -- 0.51209 0.51336 0.52129 0.54722 0.55192 Alpha virt. eigenvalues -- 0.55724 0.57299 0.58148 0.60237 0.60995 Alpha virt. eigenvalues -- 0.62158 0.63001 0.63687 0.63860 0.65073 Alpha virt. eigenvalues -- 0.66347 0.67078 0.67322 0.70550 0.70847 Alpha virt. eigenvalues -- 0.71903 0.72295 0.73417 0.74245 0.75115 Alpha virt. eigenvalues -- 0.75446 0.76406 0.77434 0.80265 0.80936 Alpha virt. eigenvalues -- 0.83222 0.85846 0.86587 0.88228 0.89277 Alpha virt. eigenvalues -- 0.92247 0.94081 0.95537 0.97480 0.98420 Alpha virt. eigenvalues -- 1.04003 1.05332 1.06669 1.08559 1.09037 Alpha virt. eigenvalues -- 1.13130 1.14727 1.15516 1.18228 1.18951 Alpha virt. eigenvalues -- 1.23314 1.23891 1.25443 1.27065 1.28443 Alpha virt. eigenvalues -- 1.29369 1.31074 1.32942 1.35479 1.36871 Alpha virt. eigenvalues -- 1.38142 1.38573 1.39956 1.43555 1.44081 Alpha virt. eigenvalues -- 1.46133 1.47687 1.48685 1.51031 1.52511 Alpha virt. eigenvalues -- 1.57123 1.65116 1.68290 1.69483 1.72966 Alpha virt. eigenvalues -- 1.73791 1.77945 1.80036 1.80545 1.82426 Alpha virt. eigenvalues -- 1.84287 1.86694 1.87281 1.88374 1.89879 Alpha virt. eigenvalues -- 1.91676 1.93570 1.98022 1.99889 2.02072 Alpha virt. eigenvalues -- 2.02905 2.07611 2.09207 2.12002 2.14081 Alpha virt. eigenvalues -- 2.16152 2.18105 2.19692 2.21545 2.22855 Alpha virt. eigenvalues -- 2.23695 2.25751 2.27150 2.28581 2.30694 Alpha virt. eigenvalues -- 2.32578 2.33668 2.35007 2.37586 2.38637 Alpha virt. eigenvalues -- 2.39602 2.42698 2.43703 2.46514 2.47296 Alpha virt. eigenvalues -- 2.51807 2.56412 2.57192 2.60906 2.64467 Alpha virt. eigenvalues -- 2.70419 2.73791 2.75549 2.76778 2.78104 Alpha virt. eigenvalues -- 2.80015 2.80951 2.81542 2.83486 2.84828 Alpha virt. eigenvalues -- 2.87114 2.90124 2.91209 2.98224 3.03601 Alpha virt. eigenvalues -- 3.12017 3.20645 3.21807 3.23705 3.26778 Alpha virt. eigenvalues -- 3.27638 3.28685 3.29459 3.32912 3.35977 Alpha virt. eigenvalues -- 3.40590 3.41882 3.44025 3.44735 3.47412 Alpha virt. eigenvalues -- 3.49565 3.51083 3.52603 3.54726 3.55470 Alpha virt. eigenvalues -- 3.55910 3.58778 3.60680 3.60854 3.63595 Alpha virt. eigenvalues -- 3.65342 3.65859 3.69915 3.72936 3.73956 Alpha virt. eigenvalues -- 3.80085 3.81732 3.85859 3.90933 3.93746 Alpha virt. eigenvalues -- 4.18901 4.19711 4.21146 4.23236 4.23800 Alpha virt. eigenvalues -- 4.27806 4.31094 4.39667 4.41630 4.42208 Alpha virt. eigenvalues -- 4.46365 5.97230 6.40391 6.43808 6.49436 Alpha virt. eigenvalues -- 9.10154 9.10295 9.23269 9.27071 9.46466 Alpha virt. eigenvalues -- 11.54717 11.66552 11.74052 23.85184 23.89532 Alpha virt. eigenvalues -- 23.96525 23.99482 24.01475 24.04321 66.89346 Alpha virt. eigenvalues -- 141.47464 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.761414 0.238706 0.013771 -0.053588 0.042206 -0.024181 2 Si 0.238706 11.529356 0.297849 -0.063428 -0.042786 0.001732 3 C 0.013771 0.297849 5.729582 0.092831 -0.066879 0.012154 4 C -0.053588 -0.063428 0.092831 5.301237 0.125206 -0.032619 5 C 0.042206 -0.042786 -0.066879 0.125206 5.383246 0.399143 6 H -0.024181 0.001732 0.012154 -0.032619 0.399143 0.608646 7 H -0.081762 0.018612 -0.009791 -0.049564 0.463885 -0.040310 8 H -0.008232 0.014322 -0.070014 0.453351 -0.054521 -0.008772 9 H 0.018772 0.003679 -0.018887 0.396408 -0.042619 -0.000697 10 H -0.015254 -0.006602 0.400862 -0.056385 0.020263 -0.000147 11 H 0.000966 -0.034246 0.383703 -0.018203 0.013582 -0.000185 12 F 0.049295 0.290425 0.017162 -0.008132 -0.025342 -0.000070 13 C -0.030029 0.267644 -0.077304 0.071032 -0.017121 -0.000997 14 C 0.043076 -0.112585 -0.003673 0.004126 -0.016776 -0.000151 15 H -0.001448 -0.002860 -0.000621 -0.000459 -0.000467 0.000001 16 H 0.000501 0.007085 0.000728 0.000307 -0.000077 -0.000000 17 H -0.005029 0.000101 -0.002002 -0.000489 0.001972 0.000007 18 H -0.000491 -0.031398 -0.010885 0.001023 0.001526 0.000008 19 H -0.000914 0.001327 0.007466 -0.006308 -0.001764 0.000031 20 H 0.396460 -0.029302 -0.001273 0.014151 -0.015670 -0.001316 21 H 0.373966 -0.010485 -0.014270 0.013337 -0.035386 -0.012374 7 8 9 10 11 12 1 C -0.081762 -0.008232 0.018772 -0.015254 0.000966 0.049295 2 Si 0.018612 0.014322 0.003679 -0.006602 -0.034246 0.290425 3 C -0.009791 -0.070014 -0.018887 0.400862 0.383703 0.017162 4 C -0.049564 0.453351 0.396408 -0.056385 -0.018203 -0.008132 5 C 0.463885 -0.054521 -0.042619 0.020263 0.013582 -0.025342 6 H -0.040310 -0.008772 -0.000697 -0.000147 -0.000185 -0.000070 7 H 0.588044 0.007967 -0.007838 0.000814 -0.000246 -0.000650 8 H 0.007967 0.604618 -0.040329 0.007615 -0.010802 -0.000154 9 H -0.007838 -0.040329 0.604948 -0.011536 -0.000672 -0.000045 10 H 0.000814 0.007615 -0.011536 0.563028 -0.030086 -0.001541 11 H -0.000246 -0.010802 -0.000672 -0.030086 0.575071 0.000672 12 F -0.000650 -0.000154 -0.000045 -0.001541 0.000672 9.253268 13 C 0.000836 -0.001136 -0.001453 -0.001263 0.001489 -0.023551 14 C -0.000694 -0.000122 0.000348 -0.001714 0.002806 -0.020159 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003296 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000234 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000512 18 H 0.000003 0.000057 -0.000001 0.000029 0.001405 -0.003716 19 H 0.000000 0.000170 0.000022 0.000037 0.000432 0.002367 20 H -0.008458 -0.000140 -0.000178 0.000020 0.000007 -0.002600 21 H 0.007513 0.001013 -0.000134 -0.000136 -0.000176 0.000627 13 14 15 16 17 18 1 C -0.030029 0.043076 -0.001448 0.000501 -0.005029 -0.000491 2 Si 0.267644 -0.112585 -0.002860 0.007085 0.000101 -0.031398 3 C -0.077304 -0.003673 -0.000621 0.000728 -0.002002 -0.010885 4 C 0.071032 0.004126 -0.000459 0.000307 -0.000489 0.001023 5 C -0.017121 -0.016776 -0.000467 -0.000077 0.001972 0.001526 6 H -0.000997 -0.000151 0.000001 -0.000000 0.000007 0.000008 7 H 0.000836 -0.000694 0.000003 -0.000000 0.000006 0.000003 8 H -0.001136 -0.000122 0.000003 -0.000001 0.000010 0.000057 9 H -0.001453 0.000348 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001263 -0.001714 0.000006 0.000004 0.000001 0.000029 11 H 0.001489 0.002806 0.000005 -0.000015 0.000015 0.001405 12 F -0.023551 -0.020159 0.003296 -0.000234 -0.000512 -0.003716 13 C 5.538222 0.072793 -0.069290 -0.028816 -0.045748 0.413407 14 C 0.072793 5.339175 0.444950 0.396289 0.415604 -0.026804 15 H -0.069290 0.444950 0.547907 -0.031150 -0.031754 -0.005096 16 H -0.028816 0.396289 -0.031150 0.586905 -0.032750 -0.007430 17 H -0.045748 0.415604 -0.031754 -0.032750 0.577118 0.007486 18 H 0.413407 -0.026804 -0.005096 -0.007430 0.007486 0.572238 19 H 0.378005 -0.039672 0.007421 -0.007824 -0.005877 -0.035214 20 H -0.004177 0.001979 0.000073 0.000009 -0.000204 -0.000100 21 H 0.009806 -0.002922 0.000087 -0.000101 0.000594 -0.000046 19 20 21 1 C -0.000914 0.396460 0.373966 2 Si 0.001327 -0.029302 -0.010485 3 C 0.007466 -0.001273 -0.014270 4 C -0.006308 0.014151 0.013337 5 C -0.001764 -0.015670 -0.035386 6 H 0.000031 -0.001316 -0.012374 7 H 0.000000 -0.008458 0.007513 8 H 0.000170 -0.000140 0.001013 9 H 0.000022 -0.000178 -0.000134 10 H 0.000037 0.000020 -0.000136 11 H 0.000432 0.000007 -0.000176 12 F 0.002367 -0.002600 0.000627 13 C 0.378005 -0.004177 0.009806 14 C -0.039672 0.001979 -0.002922 15 H 0.007421 0.000073 0.000087 16 H -0.007824 0.000009 -0.000101 17 H -0.005877 -0.000204 0.000594 18 H -0.035214 -0.000100 -0.000046 19 H 0.579600 0.000100 -0.000066 20 H 0.000100 0.561061 -0.031821 21 H -0.000066 -0.031821 0.577992 Mulliken charges: 1 1 C -0.718206 2 Si 1.662853 3 C -0.680506 4 C -0.183833 5 C -0.131620 6 H 0.100098 7 H 0.111628 8 H 0.105099 9 H 0.100215 10 H 0.131986 11 H 0.114479 12 F -0.530404 13 C -0.452349 14 C -0.495876 15 H 0.139393 16 H 0.116571 17 H 0.121450 18 H 0.124000 19 H 0.120660 20 H 0.121380 21 H 0.122982 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473844 2 Si 1.662853 3 C -0.434041 4 C 0.021481 5 C 0.080106 12 F -0.530404 13 C -0.207689 14 C -0.118462 APT charges: 1 1 C -0.294215 2 Si 1.581133 3 C -0.291145 4 C 0.115251 5 C 0.120513 6 H -0.059612 7 H -0.039944 8 H -0.044849 9 H -0.054478 10 H -0.019787 11 H -0.002894 12 F -0.695647 13 C -0.276825 14 C 0.091015 15 H -0.007595 16 H -0.046743 17 H -0.015149 18 H -0.026039 19 H -0.013813 20 H -0.008650 21 H -0.010527 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313392 2 Si 1.581133 3 C -0.313826 4 C 0.015925 5 C 0.020958 12 F -0.695647 13 C -0.316677 14 C 0.021527 Electronic spatial extent (au): = 1312.6129 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3886 Y= 0.5041 Z= -1.7666 Tot= 1.8778 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2752 YY= -57.9130 ZZ= -60.6544 XY= 0.3464 XZ= -1.9464 YZ= 1.3251 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3390 YY= 0.7012 ZZ= -2.0402 XY= 0.3464 XZ= -1.9464 YZ= 1.3251 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0989 YYY= -6.4786 ZZZ= 4.9894 XYY= 2.1231 XXY= -3.2709 XXZ= 4.4376 XZZ= -1.2360 YZZ= 2.0539 YYZ= 3.0900 XYZ= 2.4049 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.2511 YYYY= -363.4942 ZZZZ= -288.8281 XXXY= -7.4312 XXXZ= 3.8688 YYYX= -6.4197 YYYZ= -8.8589 ZZZX= 2.1844 ZZZY= -3.1079 XXYY= -256.2372 XXZZ= -242.0482 YYZZ= -107.1470 XXYZ= -5.0475 YYXZ= 1.6418 ZZXY= 1.3489 N-N= 4.849515688857D+02 E-N=-2.446252586432D+03 KE= 6.240394939770D+02 Exact polarizability: 108.075 0.785 88.513 -0.629 2.800 80.894 Approx polarizability: 132.849 -0.439 124.779 -0.207 0.456 122.097 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005646 0.000000764 0.000006966 2 14 0.000000367 0.000009775 0.000006459 3 6 0.000006400 0.000001816 -0.000009278 4 6 0.000002557 -0.000000046 -0.000003952 5 6 -0.000003684 -0.000006760 0.000005050 6 1 -0.000000902 -0.000001271 0.000001247 7 1 -0.000000232 -0.000002104 0.000000026 8 1 0.000000350 0.000000721 -0.000000108 9 1 0.000000599 -0.000000740 -0.000001257 10 1 0.000000908 -0.000000913 -0.000002296 11 1 0.000001466 0.000001241 -0.000001653 12 9 -0.000011074 0.000005607 0.000007333 13 6 0.000000689 -0.000002577 0.000002890 14 6 0.000008576 -0.000005274 -0.000012441 15 1 0.000000864 0.000000700 -0.000000856 16 1 0.000000010 -0.000000704 -0.000000515 17 1 0.000001120 -0.000000162 -0.000001342 18 1 -0.000000125 0.000000391 0.000000701 19 1 -0.000000038 -0.000000265 0.000000421 20 1 -0.000001137 -0.000000659 0.000001265 21 1 -0.000001068 0.000000461 0.000001340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012441 RMS 0.000003930 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 3 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9357360021 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= 0.000035 0.000029 -0.000067 Rot= 1.000000 -0.000019 -0.000019 -0.000006 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) = -626.034857229 A.U. after 7 cycles NFock= 7 Conv=0.29D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51672376D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.48D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.37D-02 2.39D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.19D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.87D-07 4.57D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.42D-10 1.70D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.28D-13 4.94D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.29D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 3.25D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.49 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. ********************************************************************** Alpha occ. eigenvalues -- -66.10930 -24.64789 -10.17196 -10.17099 -10.16600 Alpha occ. eigenvalues -- -10.16083 -10.15279 -10.15259 -5.27931 -3.64010 Alpha occ. eigenvalues -- -3.63662 -3.63589 -1.16479 -0.80773 -0.76045 Alpha occ. eigenvalues -- -0.71203 -0.65211 -0.62027 -0.57005 -0.51461 Alpha occ. eigenvalues -- -0.47206 -0.46750 -0.44925 -0.44090 -0.43054 Alpha occ. eigenvalues -- -0.41330 -0.40908 -0.39089 -0.37100 -0.36564 Alpha occ. eigenvalues -- -0.35564 -0.35472 -0.34008 -0.33067 -0.28828 Alpha occ. eigenvalues -- -0.28372 Alpha virt. eigenvalues -- -0.00750 0.00508 0.01397 0.01890 0.03326 Alpha virt. eigenvalues -- 0.03659 0.04073 0.05093 0.05547 0.05896 Alpha virt. eigenvalues -- 0.06265 0.07218 0.08215 0.08564 0.08832 Alpha virt. eigenvalues -- 0.09913 0.10347 0.10760 0.11361 0.11570 Alpha virt. eigenvalues -- 0.11923 0.12466 0.12825 0.13472 0.14437 Alpha virt. eigenvalues -- 0.14672 0.15241 0.15688 0.16233 0.16394 Alpha virt. eigenvalues -- 0.17195 0.18161 0.20080 0.20554 0.20806 Alpha virt. eigenvalues -- 0.21159 0.22856 0.22946 0.24349 0.24932 Alpha virt. eigenvalues -- 0.25709 0.26264 0.26761 0.28083 0.29523 Alpha virt. eigenvalues -- 0.30321 0.30514 0.30927 0.32900 0.33457 Alpha virt. eigenvalues -- 0.33970 0.35528 0.36187 0.36947 0.37651 Alpha virt. eigenvalues -- 0.39798 0.41175 0.42069 0.42236 0.43500 Alpha virt. eigenvalues -- 0.44417 0.46192 0.46705 0.47221 0.48907 Alpha virt. eigenvalues -- 0.51199 0.51344 0.52140 0.54715 0.55189 Alpha virt. eigenvalues -- 0.55733 0.57293 0.58151 0.60238 0.60992 Alpha virt. eigenvalues -- 0.62154 0.62994 0.63670 0.63866 0.65071 Alpha virt. eigenvalues -- 0.66341 0.67072 0.67320 0.70552 0.70850 Alpha virt. eigenvalues -- 0.71904 0.72298 0.73409 0.74241 0.75116 Alpha virt. eigenvalues -- 0.75448 0.76405 0.77448 0.80269 0.80921 Alpha virt. eigenvalues -- 0.83217 0.85845 0.86600 0.88227 0.89275 Alpha virt. eigenvalues -- 0.92240 0.94066 0.95536 0.97461 0.98412 Alpha virt. eigenvalues -- 1.04025 1.05328 1.06663 1.08562 1.09060 Alpha virt. eigenvalues -- 1.13128 1.14712 1.15518 1.18236 1.18949 Alpha virt. eigenvalues -- 1.23310 1.23884 1.25450 1.27055 1.28442 Alpha virt. eigenvalues -- 1.29369 1.31082 1.32956 1.35478 1.36877 Alpha virt. eigenvalues -- 1.38141 1.38568 1.39960 1.43550 1.44087 Alpha virt. eigenvalues -- 1.46125 1.47695 1.48691 1.51034 1.52509 Alpha virt. eigenvalues -- 1.57126 1.65096 1.68298 1.69469 1.72970 Alpha virt. eigenvalues -- 1.73796 1.77954 1.80008 1.80521 1.82435 Alpha virt. eigenvalues -- 1.84282 1.86685 1.87282 1.88378 1.89875 Alpha virt. eigenvalues -- 1.91694 1.93563 1.98027 1.99874 2.02058 Alpha virt. eigenvalues -- 2.02901 2.07609 2.09205 2.11988 2.14076 Alpha virt. eigenvalues -- 2.16158 2.18113 2.19684 2.21547 2.22846 Alpha virt. eigenvalues -- 2.23703 2.25750 2.27152 2.28578 2.30693 Alpha virt. eigenvalues -- 2.32574 2.33631 2.35005 2.37578 2.38632 Alpha virt. eigenvalues -- 2.39607 2.42699 2.43702 2.46515 2.47302 Alpha virt. eigenvalues -- 2.51808 2.56409 2.57199 2.60864 2.64469 Alpha virt. eigenvalues -- 2.70403 2.73792 2.75554 2.76773 2.78105 Alpha virt. eigenvalues -- 2.80004 2.80952 2.81556 2.83475 2.84830 Alpha virt. eigenvalues -- 2.87109 2.90121 2.91215 2.98224 3.03606 Alpha virt. eigenvalues -- 3.12028 3.20634 3.21808 3.23707 3.26771 Alpha virt. eigenvalues -- 3.27635 3.28675 3.29474 3.32906 3.35957 Alpha virt. eigenvalues -- 3.40585 3.41879 3.44024 3.44727 3.47425 Alpha virt. eigenvalues -- 3.49569 3.51071 3.52612 3.54715 3.55471 Alpha virt. eigenvalues -- 3.55928 3.58770 3.60678 3.60848 3.63597 Alpha virt. eigenvalues -- 3.65345 3.65865 3.69922 3.72941 3.73977 Alpha virt. eigenvalues -- 3.80095 3.81741 3.85883 3.90931 3.93737 Alpha virt. eigenvalues -- 4.18902 4.19701 4.21149 4.23229 4.23800 Alpha virt. eigenvalues -- 4.27807 4.31100 4.39668 4.41638 4.42210 Alpha virt. eigenvalues -- 4.46363 5.97223 6.40389 6.43803 6.49434 Alpha virt. eigenvalues -- 9.10148 9.10294 9.23273 9.27061 9.46466 Alpha virt. eigenvalues -- 11.54713 11.66579 11.74024 23.85184 23.89534 Alpha virt. eigenvalues -- 23.96526 23.99478 24.01473 24.04327 66.89339 Alpha virt. eigenvalues -- 141.47458 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.761166 0.238704 0.014423 -0.053731 0.042110 -0.024194 2 Si 0.238704 11.529062 0.297567 -0.063289 -0.042704 0.001726 3 C 0.014423 0.297567 5.729466 0.093014 -0.067272 0.012147 4 C -0.053731 -0.063289 0.093014 5.301146 0.125313 -0.032587 5 C 0.042110 -0.042704 -0.067272 0.125313 5.383556 0.399147 6 H -0.024194 0.001726 0.012147 -0.032587 0.399147 0.608648 7 H -0.081732 0.018648 -0.009800 -0.049538 0.463797 -0.040308 8 H -0.008218 0.014306 -0.070015 0.453402 -0.054585 -0.008776 9 H 0.018794 0.003666 -0.018892 0.396426 -0.042648 -0.000697 10 H -0.015234 -0.006595 0.400805 -0.056253 0.020189 -0.000147 11 H 0.000952 -0.034242 0.383699 -0.018277 0.013631 -0.000185 12 F 0.049290 0.290303 0.017322 -0.008243 -0.025316 -0.000070 13 C -0.030242 0.268459 -0.077417 0.070953 -0.017055 -0.000999 14 C 0.043074 -0.112883 -0.003731 0.004118 -0.016782 -0.000152 15 H -0.001439 -0.002875 -0.000624 -0.000458 -0.000462 0.000001 16 H 0.000498 0.007032 0.000727 0.000309 -0.000077 -0.000000 17 H -0.004989 0.000085 -0.002006 -0.000488 0.001968 0.000007 18 H -0.000480 -0.031455 -0.010944 0.001038 0.001525 0.000008 19 H -0.000900 0.001385 0.007522 -0.006341 -0.001780 0.000031 20 H 0.396405 -0.029304 -0.001290 0.014174 -0.015635 -0.001326 21 H 0.374092 -0.010472 -0.014311 0.013383 -0.035574 -0.012364 7 8 9 10 11 12 1 C -0.081732 -0.008218 0.018794 -0.015234 0.000952 0.049290 2 Si 0.018648 0.014306 0.003666 -0.006595 -0.034242 0.290303 3 C -0.009800 -0.070015 -0.018892 0.400805 0.383699 0.017322 4 C -0.049538 0.453402 0.396426 -0.056253 -0.018277 -0.008243 5 C 0.463797 -0.054585 -0.042648 0.020189 0.013631 -0.025316 6 H -0.040308 -0.008776 -0.000697 -0.000147 -0.000185 -0.000070 7 H 0.588016 0.007967 -0.007835 0.000813 -0.000246 -0.000655 8 H 0.007967 0.604648 -0.040333 0.007613 -0.010821 -0.000155 9 H -0.007835 -0.040333 0.604957 -0.011546 -0.000661 -0.000045 10 H 0.000813 0.007613 -0.011546 0.563058 -0.030096 -0.001553 11 H -0.000246 -0.010821 -0.000661 -0.030096 0.575160 0.000671 12 F -0.000655 -0.000155 -0.000045 -0.001553 0.000671 9.253085 13 C 0.000839 -0.001118 -0.001452 -0.001249 0.001480 -0.023456 14 C -0.000692 -0.000123 0.000348 -0.001717 0.002825 -0.020083 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003269 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000233 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000510 18 H 0.000003 0.000057 -0.000001 0.000029 0.001409 -0.003701 19 H 0.000000 0.000170 0.000022 0.000037 0.000432 0.002359 20 H -0.008444 -0.000139 -0.000178 0.000020 0.000007 -0.002603 21 H 0.007515 0.001014 -0.000134 -0.000136 -0.000177 0.000629 13 14 15 16 17 18 1 C -0.030242 0.043074 -0.001439 0.000498 -0.004989 -0.000480 2 Si 0.268459 -0.112883 -0.002875 0.007032 0.000085 -0.031455 3 C -0.077417 -0.003731 -0.000624 0.000727 -0.002006 -0.010944 4 C 0.070953 0.004118 -0.000458 0.000309 -0.000488 0.001038 5 C -0.017055 -0.016782 -0.000462 -0.000077 0.001968 0.001525 6 H -0.000999 -0.000152 0.000001 -0.000000 0.000007 0.000008 7 H 0.000839 -0.000692 0.000003 -0.000000 0.000006 0.000003 8 H -0.001118 -0.000123 0.000003 -0.000001 0.000010 0.000057 9 H -0.001452 0.000348 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001249 -0.001717 0.000006 0.000004 0.000001 0.000029 11 H 0.001480 0.002825 0.000005 -0.000015 0.000015 0.001409 12 F -0.023456 -0.020083 0.003269 -0.000233 -0.000510 -0.003701 13 C 5.537124 0.073014 -0.069100 -0.028841 -0.045887 0.413412 14 C 0.073014 5.339509 0.444773 0.396400 0.415699 -0.026737 15 H -0.069100 0.444773 0.548040 -0.031168 -0.031750 -0.005136 16 H -0.028841 0.396400 -0.031168 0.586904 -0.032759 -0.007396 17 H -0.045887 0.415699 -0.031750 -0.032759 0.577115 0.007489 18 H 0.413412 -0.026737 -0.005136 -0.007396 0.007489 0.572249 19 H 0.377963 -0.039753 0.007425 -0.007873 -0.005842 -0.035217 20 H -0.004156 0.001965 0.000072 0.000009 -0.000204 -0.000100 21 H 0.009787 -0.002869 0.000085 -0.000100 0.000589 -0.000046 19 20 21 1 C -0.000900 0.396405 0.374092 2 Si 0.001385 -0.029304 -0.010472 3 C 0.007522 -0.001290 -0.014311 4 C -0.006341 0.014174 0.013383 5 C -0.001780 -0.015635 -0.035574 6 H 0.000031 -0.001326 -0.012364 7 H 0.000000 -0.008444 0.007515 8 H 0.000170 -0.000139 0.001014 9 H 0.000022 -0.000178 -0.000134 10 H 0.000037 0.000020 -0.000136 11 H 0.000432 0.000007 -0.000177 12 F 0.002359 -0.002603 0.000629 13 C 0.377963 -0.004156 0.009787 14 C -0.039753 0.001965 -0.002869 15 H 0.007425 0.000072 0.000085 16 H -0.007873 0.000009 -0.000100 17 H -0.005842 -0.000204 0.000589 18 H -0.035217 -0.000100 -0.000046 19 H 0.579624 0.000100 -0.000068 20 H 0.000100 0.561080 -0.031818 21 H -0.000068 -0.031818 0.577987 Mulliken charges: 1 1 C -0.718347 2 Si 1.662877 3 C -0.680391 4 C -0.184071 5 C -0.131346 6 H 0.100091 7 H 0.111643 8 H 0.105094 9 H 0.100209 10 H 0.131951 11 H 0.114435 12 F -0.530303 13 C -0.452058 14 C -0.496202 15 H 0.139329 16 H 0.116582 17 H 0.121451 18 H 0.123995 19 H 0.120702 20 H 0.121368 21 H 0.122990 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473989 2 Si 1.662877 3 C -0.434005 4 C 0.021233 5 C 0.080387 12 F -0.530303 13 C -0.207361 14 C -0.118839 APT charges: 1 1 C -0.294214 2 Si 1.581242 3 C -0.291187 4 C 0.115281 5 C 0.120471 6 H -0.059621 7 H -0.039920 8 H -0.044863 9 H -0.054483 10 H -0.019770 11 H -0.002914 12 F -0.695666 13 C -0.276873 14 C 0.091248 15 H -0.007732 16 H -0.046766 17 H -0.015147 18 H -0.026043 19 H -0.013865 20 H -0.008642 21 H -0.010536 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313391 2 Si 1.581242 3 C -0.313871 4 C 0.015934 5 C 0.020930 12 F -0.695666 13 C -0.316782 14 C 0.021603 Electronic spatial extent (au): = 1312.7453 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3859 Y= 0.5042 Z= -1.7672 Tot= 1.8778 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2722 YY= -57.9132 ZZ= -60.6581 XY= 0.3443 XZ= -1.9446 YZ= 1.3251 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3423 YY= 0.7013 ZZ= -2.0436 XY= 0.3443 XZ= -1.9446 YZ= 1.3251 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0843 YYY= -6.4733 ZZZ= 4.9923 XYY= 2.1185 XXY= -3.2718 XXZ= 4.4494 XZZ= -1.2322 YZZ= 2.0578 YYZ= 3.1030 XYZ= 2.4025 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.3359 YYYY= -363.4246 ZZZZ= -289.0600 XXXY= -7.4452 XXXZ= 4.0177 YYYX= -6.4339 YYYZ= -8.8584 ZZZX= 2.3038 ZZZY= -3.1056 XXYY= -256.2242 XXZZ= -242.0673 YYZZ= -107.1739 XXYZ= -5.0604 YYXZ= 1.6875 ZZXY= 1.3358 N-N= 4.849357360021D+02 E-N=-2.446220578821D+03 KE= 6.240394137849D+02 Exact polarizability: 108.071 0.783 88.509 -0.636 2.801 80.902 Approx polarizability: 132.841 -0.442 124.776 -0.212 0.456 122.107 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009292 0.000000085 0.000012407 2 14 -0.000005383 0.000008236 -0.000014434 3 6 -0.000004923 0.000002128 0.000001964 4 6 -0.000001071 0.000002971 -0.000005758 5 6 -0.000008837 -0.000002944 0.000002283 6 1 -0.000001001 -0.000000660 0.000000632 7 1 -0.000001322 -0.000001695 -0.000000208 8 1 0.000000947 0.000000726 -0.000000313 9 1 0.000000099 -0.000000114 -0.000002020 10 1 -0.000000354 0.000000501 -0.000000099 11 1 -0.000000155 -0.000000318 0.000000059 12 9 0.000034636 0.000007556 -0.000020336 13 6 0.000003695 -0.000011486 0.000003130 14 6 -0.000002248 -0.000001237 0.000011691 15 1 -0.000007531 0.000006887 -0.000000458 16 1 -0.000000580 -0.000004057 0.000009519 17 1 0.000003058 -0.000003551 -0.000006273 18 1 0.000000103 0.000000078 0.000003232 19 1 0.000002805 -0.000002632 -0.000000001 20 1 -0.000001512 -0.000001799 0.000002323 21 1 -0.000001131 0.000001324 0.000002660 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034636 RMS 0.000006917 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 4 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9413614739 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= -0.000035 -0.000029 0.000067 Rot= 1.000000 0.000019 0.000019 0.000006 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) = -626.034857222 A.U. after 7 cycles NFock= 7 Conv=0.30D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51662748D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.47D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.37D-02 2.40D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.18D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.87D-07 4.56D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.42D-10 1.70D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.27D-13 4.92D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.28D-16 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.50 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. ********************************************************************** Alpha occ. eigenvalues -- -66.10930 -24.64785 -10.17198 -10.17100 -10.16597 Alpha occ. eigenvalues -- -10.16080 -10.15281 -10.15261 -5.27931 -3.64010 Alpha occ. eigenvalues -- -3.63662 -3.63589 -1.16476 -0.80775 -0.76042 Alpha occ. eigenvalues -- -0.71203 -0.65209 -0.62026 -0.57007 -0.51459 Alpha occ. eigenvalues -- -0.47207 -0.46752 -0.44923 -0.44090 -0.43051 Alpha occ. eigenvalues -- -0.41330 -0.40900 -0.39084 -0.37101 -0.36565 Alpha occ. eigenvalues -- -0.35563 -0.35473 -0.34009 -0.33070 -0.28828 Alpha occ. eigenvalues -- -0.28372 Alpha virt. eigenvalues -- -0.00748 0.00509 0.01397 0.01890 0.03326 Alpha virt. eigenvalues -- 0.03655 0.04071 0.05094 0.05548 0.05892 Alpha virt. eigenvalues -- 0.06266 0.07218 0.08215 0.08563 0.08834 Alpha virt. eigenvalues -- 0.09910 0.10346 0.10763 0.11363 0.11569 Alpha virt. eigenvalues -- 0.11923 0.12471 0.12821 0.13473 0.14439 Alpha virt. eigenvalues -- 0.14672 0.15239 0.15684 0.16230 0.16395 Alpha virt. eigenvalues -- 0.17200 0.18175 0.20080 0.20540 0.20806 Alpha virt. eigenvalues -- 0.21162 0.22855 0.22936 0.24353 0.24930 Alpha virt. eigenvalues -- 0.25707 0.26260 0.26758 0.28079 0.29526 Alpha virt. eigenvalues -- 0.30323 0.30513 0.30929 0.32898 0.33449 Alpha virt. eigenvalues -- 0.33967 0.35524 0.36196 0.36937 0.37665 Alpha virt. eigenvalues -- 0.39796 0.41179 0.42053 0.42233 0.43502 Alpha virt. eigenvalues -- 0.44434 0.46185 0.46715 0.47210 0.48899 Alpha virt. eigenvalues -- 0.51205 0.51346 0.52124 0.54727 0.55189 Alpha virt. eigenvalues -- 0.55718 0.57298 0.58150 0.60241 0.60990 Alpha virt. eigenvalues -- 0.62152 0.63000 0.63695 0.63854 0.65075 Alpha virt. eigenvalues -- 0.66346 0.67080 0.67321 0.70549 0.70845 Alpha virt. eigenvalues -- 0.71897 0.72297 0.73420 0.74244 0.75118 Alpha virt. eigenvalues -- 0.75438 0.76409 0.77441 0.80258 0.80944 Alpha virt. eigenvalues -- 0.83226 0.85841 0.86573 0.88230 0.89270 Alpha virt. eigenvalues -- 0.92243 0.94078 0.95534 0.97470 0.98435 Alpha virt. eigenvalues -- 1.03994 1.05352 1.06671 1.08566 1.09021 Alpha virt. eigenvalues -- 1.13120 1.14725 1.15537 1.18220 1.18950 Alpha virt. eigenvalues -- 1.23327 1.23899 1.25443 1.27068 1.28441 Alpha virt. eigenvalues -- 1.29368 1.31072 1.32938 1.35474 1.36876 Alpha virt. eigenvalues -- 1.38137 1.38582 1.39954 1.43562 1.44078 Alpha virt. eigenvalues -- 1.46142 1.47672 1.48663 1.51036 1.52508 Alpha virt. eigenvalues -- 1.57123 1.65125 1.68286 1.69496 1.72957 Alpha virt. eigenvalues -- 1.73768 1.77951 1.80041 1.80558 1.82421 Alpha virt. eigenvalues -- 1.84300 1.86699 1.87269 1.88364 1.89877 Alpha virt. eigenvalues -- 1.91669 1.93562 1.98021 1.99894 2.02077 Alpha virt. eigenvalues -- 2.02915 2.07597 2.09209 2.12017 2.14089 Alpha virt. eigenvalues -- 2.16139 2.18094 2.19682 2.21551 2.22858 Alpha virt. eigenvalues -- 2.23683 2.25753 2.27142 2.28578 2.30692 Alpha virt. eigenvalues -- 2.32585 2.33656 2.35013 2.37581 2.38636 Alpha virt. eigenvalues -- 2.39600 2.42691 2.43697 2.46498 2.47295 Alpha virt. eigenvalues -- 2.51814 2.56417 2.57192 2.60934 2.64468 Alpha virt. eigenvalues -- 2.70424 2.73797 2.75537 2.76780 2.78110 Alpha virt. eigenvalues -- 2.80020 2.80942 2.81528 2.83488 2.84834 Alpha virt. eigenvalues -- 2.87117 2.90119 2.91205 2.98227 3.03595 Alpha virt. eigenvalues -- 3.12033 3.20657 3.21806 3.23706 3.26788 Alpha virt. eigenvalues -- 3.27636 3.28665 3.29443 3.32922 3.35986 Alpha virt. eigenvalues -- 3.40599 3.41889 3.44015 3.44733 3.47396 Alpha virt. eigenvalues -- 3.49563 3.51086 3.52592 3.54725 3.55488 Alpha virt. eigenvalues -- 3.55902 3.58782 3.60681 3.60858 3.63609 Alpha virt. eigenvalues -- 3.65352 3.65859 3.69917 3.72953 3.73935 Alpha virt. eigenvalues -- 3.80078 3.81722 3.85851 3.90923 3.93755 Alpha virt. eigenvalues -- 4.18902 4.19723 4.21139 4.23244 4.23790 Alpha virt. eigenvalues -- 4.27804 4.31088 4.39674 4.41631 4.42210 Alpha virt. eigenvalues -- 4.46356 5.97232 6.40392 6.43810 6.49436 Alpha virt. eigenvalues -- 9.10155 9.10299 9.23267 9.27077 9.46466 Alpha virt. eigenvalues -- 11.54712 11.66541 11.74056 23.85181 23.89531 Alpha virt. eigenvalues -- 23.96525 23.99480 24.01470 24.04323 66.89350 Alpha virt. eigenvalues -- 141.47463 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.761078 0.238766 0.013906 -0.053692 0.042383 -0.024199 2 Si 0.238766 11.529498 0.297871 -0.063248 -0.042938 0.001751 3 C 0.013906 0.297871 5.729731 0.092588 -0.066688 0.012170 4 C -0.053692 -0.063248 0.092588 5.301042 0.125372 -0.032643 5 C 0.042383 -0.042938 -0.066688 0.125372 5.382757 0.399152 6 H -0.024199 0.001751 0.012170 -0.032643 0.399152 0.608632 7 H -0.081772 0.018597 -0.009833 -0.049534 0.463939 -0.040310 8 H -0.008255 0.014315 -0.070035 0.453394 -0.054509 -0.008762 9 H 0.018755 0.003668 -0.018871 0.396401 -0.042594 -0.000701 10 H -0.015254 -0.006585 0.400815 -0.056315 0.020230 -0.000147 11 H 0.000958 -0.034185 0.383692 -0.018222 0.013570 -0.000186 12 F 0.049198 0.290631 0.017287 -0.008134 -0.025424 -0.000069 13 C -0.029869 0.267519 -0.077388 0.071092 -0.017199 -0.000997 14 C 0.042985 -0.112604 -0.003731 0.004132 -0.016767 -0.000151 15 H -0.001452 -0.002828 -0.000618 -0.000458 -0.000473 0.000001 16 H 0.000501 0.007096 0.000731 0.000305 -0.000076 -0.000000 17 H -0.005054 0.000142 -0.001997 -0.000491 0.001956 0.000007 18 H -0.000514 -0.031403 -0.010898 0.001030 0.001531 0.000008 19 H -0.000896 0.001295 0.007472 -0.006325 -0.001757 0.000031 20 H 0.396513 -0.029289 -0.001277 0.014129 -0.015691 -0.001311 21 H 0.373907 -0.010524 -0.014276 0.013372 -0.035323 -0.012372 7 8 9 10 11 12 1 C -0.081772 -0.008255 0.018755 -0.015254 0.000958 0.049198 2 Si 0.018597 0.014315 0.003668 -0.006585 -0.034185 0.290631 3 C -0.009833 -0.070035 -0.018871 0.400815 0.383692 0.017287 4 C -0.049534 0.453394 0.396401 -0.056315 -0.018222 -0.008134 5 C 0.463939 -0.054509 -0.042594 0.020230 0.013570 -0.025424 6 H -0.040310 -0.008762 -0.000701 -0.000147 -0.000186 -0.000069 7 H 0.588012 0.007966 -0.007833 0.000815 -0.000245 -0.000648 8 H 0.007966 0.604595 -0.040330 0.007614 -0.010790 -0.000154 9 H -0.007833 -0.040330 0.604942 -0.011533 -0.000677 -0.000045 10 H 0.000815 0.007614 -0.011533 0.563028 -0.030082 -0.001541 11 H -0.000245 -0.010790 -0.000677 -0.030082 0.575081 0.000668 12 F -0.000648 -0.000154 -0.000045 -0.001541 0.000668 9.253319 13 C 0.000840 -0.001138 -0.001455 -0.001269 0.001455 -0.023551 14 C -0.000693 -0.000120 0.000348 -0.001711 0.002821 -0.020289 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003326 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000235 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000506 18 H 0.000003 0.000057 -0.000001 0.000029 0.001408 -0.003744 19 H 0.000001 0.000171 0.000022 0.000037 0.000434 0.002374 20 H -0.008456 -0.000140 -0.000178 0.000020 0.000007 -0.002597 21 H 0.007510 0.001010 -0.000134 -0.000136 -0.000176 0.000631 13 14 15 16 17 18 1 C -0.029869 0.042985 -0.001452 0.000501 -0.005054 -0.000514 2 Si 0.267519 -0.112604 -0.002828 0.007096 0.000142 -0.031403 3 C -0.077388 -0.003731 -0.000618 0.000731 -0.001997 -0.010898 4 C 0.071092 0.004132 -0.000458 0.000305 -0.000491 0.001030 5 C -0.017199 -0.016767 -0.000473 -0.000076 0.001956 0.001531 6 H -0.000997 -0.000151 0.000001 -0.000000 0.000007 0.000008 7 H 0.000840 -0.000693 0.000003 -0.000000 0.000006 0.000003 8 H -0.001138 -0.000120 0.000003 -0.000001 0.000010 0.000057 9 H -0.001455 0.000348 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001269 -0.001711 0.000006 0.000004 0.000001 0.000029 11 H 0.001455 0.002821 0.000005 -0.000015 0.000015 0.001408 12 F -0.023551 -0.020289 0.003326 -0.000235 -0.000506 -0.003744 13 C 5.538702 0.072556 -0.069554 -0.028705 -0.045695 0.413399 14 C 0.072556 5.339355 0.445147 0.396155 0.415579 -0.026799 15 H -0.069554 0.445147 0.547906 -0.031142 -0.031771 -0.005054 16 H -0.028705 0.396155 -0.031142 0.586901 -0.032743 -0.007480 17 H -0.045695 0.415579 -0.031771 -0.032743 0.577166 0.007487 18 H 0.413399 -0.026799 -0.005054 -0.007480 0.007487 0.572248 19 H 0.377834 -0.039512 0.007422 -0.007776 -0.005926 -0.035210 20 H -0.004191 0.001978 0.000073 0.000009 -0.000202 -0.000100 21 H 0.009857 -0.002960 0.000088 -0.000100 0.000598 -0.000046 19 20 21 1 C -0.000896 0.396513 0.373907 2 Si 0.001295 -0.029289 -0.010524 3 C 0.007472 -0.001277 -0.014276 4 C -0.006325 0.014129 0.013372 5 C -0.001757 -0.015691 -0.035323 6 H 0.000031 -0.001311 -0.012372 7 H 0.000001 -0.008456 0.007510 8 H 0.000171 -0.000140 0.001010 9 H 0.000022 -0.000178 -0.000134 10 H 0.000037 0.000020 -0.000136 11 H 0.000434 0.000007 -0.000176 12 F 0.002374 -0.002597 0.000631 13 C 0.377834 -0.004191 0.009857 14 C -0.039512 0.001978 -0.002960 15 H 0.007422 0.000073 0.000088 16 H -0.007776 0.000009 -0.000100 17 H -0.005926 -0.000202 0.000598 18 H -0.035210 -0.000100 -0.000046 19 H 0.579629 0.000100 -0.000065 20 H 0.000100 0.561034 -0.031812 21 H -0.000065 -0.031812 0.577976 Mulliken charges: 1 1 C -0.717992 2 Si 1.662458 3 C -0.680649 4 C -0.183795 5 C -0.131451 6 H 0.100096 7 H 0.111633 8 H 0.105098 9 H 0.100214 10 H 0.131974 11 H 0.114464 12 F -0.530496 13 C -0.452244 14 C -0.495719 15 H 0.139369 16 H 0.116573 17 H 0.121417 18 H 0.124048 19 H 0.120645 20 H 0.121384 21 H 0.122974 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473635 2 Si 1.662458 3 C -0.434210 4 C 0.021517 5 C 0.080278 12 F -0.530496 13 C -0.207551 14 C -0.118361 APT charges: 1 1 C -0.294132 2 Si 1.581076 3 C -0.291188 4 C 0.115248 5 C 0.120454 6 H -0.059602 7 H -0.039932 8 H -0.044842 9 H -0.054481 10 H -0.019782 11 H -0.002916 12 F -0.695634 13 C -0.276756 14 C 0.091040 15 H -0.007545 16 H -0.046741 17 H -0.015197 18 H -0.026092 19 H -0.013809 20 H -0.008683 21 H -0.010488 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313302 2 Si 1.581076 3 C -0.313885 4 C 0.015925 5 C 0.020920 12 F -0.695634 13 C -0.316657 14 C 0.021558 Electronic spatial extent (au): = 1312.7611 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3896 Y= 0.5044 Z= -1.7666 Tot= 1.8780 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2760 YY= -57.9121 ZZ= -60.6547 XY= 0.3455 XZ= -1.9469 YZ= 1.3239 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3383 YY= 0.7022 ZZ= -2.0404 XY= 0.3455 XZ= -1.9469 YZ= 1.3239 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0929 YYY= -6.4618 ZZZ= 4.9933 XYY= 2.1220 XXY= -3.2695 XXZ= 4.4351 XZZ= -1.2369 YZZ= 2.0577 YYZ= 3.0880 XYZ= 2.4081 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.5229 YYYY= -363.3542 ZZZZ= -288.8944 XXXY= -7.3516 XXXZ= 3.9141 YYYX= -6.3156 YYYZ= -8.9755 ZZZX= 2.2350 ZZZY= -3.1829 XXYY= -256.2579 XXZZ= -242.1275 YYZZ= -107.1375 XXYZ= -5.0541 YYXZ= 1.6535 ZZXY= 1.3806 N-N= 4.849413614739D+02 E-N=-2.446232176950D+03 KE= 6.240394068142D+02 Exact polarizability: 108.080 0.775 88.511 -0.630 2.811 80.898 Approx polarizability: 132.854 -0.449 124.778 -0.206 0.466 122.097 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008986 -0.000000312 -0.000011670 2 14 0.000005492 -0.000008534 0.000014376 3 6 0.000005459 -0.000002577 -0.000003107 4 6 0.000001247 -0.000003488 0.000005111 5 6 0.000008428 0.000001869 -0.000002185 6 1 0.000000390 -0.000000418 -0.000000112 7 1 0.000000917 -0.000000044 0.000000007 8 1 -0.000000694 -0.000000581 0.000000059 9 1 0.000000425 -0.000000717 0.000000951 10 1 0.000001019 -0.000001376 -0.000001519 11 1 0.000001072 0.000000676 -0.000001413 12 9 -0.000034860 -0.000008378 0.000019672 13 6 -0.000003288 0.000011455 -0.000004123 14 6 0.000007759 0.000006849 -0.000008053 15 1 0.000004923 -0.000003350 -0.000008407 16 1 -0.000006382 0.000007489 -0.000002442 17 1 0.000000220 -0.000003921 0.000007957 18 1 -0.000000018 0.000002356 -0.000003719 19 1 -0.000002037 0.000003812 0.000001503 20 1 0.000000532 0.000000653 -0.000001575 21 1 0.000000410 -0.000001463 -0.000001312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034860 RMS 0.000006950 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 4 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9039155147 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= 0.000020 0.000034 -0.000006 Rot= 1.000000 0.000046 -0.000003 0.000000 Ang= 0.01 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) = -626.034857122 A.U. after 7 cycles NFock= 7 Conv=0.25D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51649305D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.47D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.37D-02 2.39D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.19D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.87D-07 4.56D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.42D-10 1.70D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.28D-13 4.92D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.29D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.50 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. ********************************************************************** Alpha occ. eigenvalues -- -66.10931 -24.64787 -10.17196 -10.17100 -10.16599 Alpha occ. eigenvalues -- -10.16083 -10.15283 -10.15257 -5.27932 -3.64011 Alpha occ. eigenvalues -- -3.63663 -3.63590 -1.16477 -0.80771 -0.76043 Alpha occ. eigenvalues -- -0.71203 -0.65212 -0.62028 -0.57004 -0.51459 Alpha occ. eigenvalues -- -0.47204 -0.46751 -0.44923 -0.44088 -0.43052 Alpha occ. eigenvalues -- -0.41331 -0.40904 -0.39089 -0.37100 -0.36566 Alpha occ. eigenvalues -- -0.35563 -0.35470 -0.34009 -0.33065 -0.28829 Alpha occ. eigenvalues -- -0.28372 Alpha virt. eigenvalues -- -0.00750 0.00508 0.01398 0.01891 0.03326 Alpha virt. eigenvalues -- 0.03657 0.04073 0.05094 0.05547 0.05895 Alpha virt. eigenvalues -- 0.06262 0.07218 0.08214 0.08563 0.08832 Alpha virt. eigenvalues -- 0.09910 0.10346 0.10764 0.11361 0.11569 Alpha virt. eigenvalues -- 0.11922 0.12466 0.12823 0.13474 0.14437 Alpha virt. eigenvalues -- 0.14675 0.15239 0.15686 0.16232 0.16392 Alpha virt. eigenvalues -- 0.17200 0.18167 0.20080 0.20539 0.20807 Alpha virt. eigenvalues -- 0.21158 0.22859 0.22935 0.24352 0.24931 Alpha virt. eigenvalues -- 0.25704 0.26264 0.26756 0.28083 0.29520 Alpha virt. eigenvalues -- 0.30327 0.30513 0.30928 0.32900 0.33454 Alpha virt. eigenvalues -- 0.33969 0.35522 0.36187 0.36944 0.37658 Alpha virt. eigenvalues -- 0.39795 0.41179 0.42053 0.42233 0.43503 Alpha virt. eigenvalues -- 0.44432 0.46184 0.46716 0.47215 0.48907 Alpha virt. eigenvalues -- 0.51197 0.51351 0.52130 0.54718 0.55184 Alpha virt. eigenvalues -- 0.55710 0.57293 0.58145 0.60234 0.60989 Alpha virt. eigenvalues -- 0.62147 0.62999 0.63675 0.63854 0.65076 Alpha virt. eigenvalues -- 0.66344 0.67070 0.67320 0.70549 0.70846 Alpha virt. eigenvalues -- 0.71897 0.72302 0.73410 0.74240 0.75118 Alpha virt. eigenvalues -- 0.75439 0.76404 0.77437 0.80257 0.80931 Alpha virt. eigenvalues -- 0.83233 0.85839 0.86573 0.88225 0.89258 Alpha virt. eigenvalues -- 0.92252 0.94065 0.95541 0.97466 0.98426 Alpha virt. eigenvalues -- 1.03994 1.05334 1.06661 1.08561 1.09038 Alpha virt. eigenvalues -- 1.13126 1.14712 1.15517 1.18226 1.18945 Alpha virt. eigenvalues -- 1.23321 1.23886 1.25451 1.27060 1.28434 Alpha virt. eigenvalues -- 1.29371 1.31081 1.32960 1.35480 1.36885 Alpha virt. eigenvalues -- 1.38145 1.38575 1.39963 1.43559 1.44078 Alpha virt. eigenvalues -- 1.46136 1.47663 1.48677 1.51024 1.52507 Alpha virt. eigenvalues -- 1.57114 1.65104 1.68276 1.69478 1.72957 Alpha virt. eigenvalues -- 1.73775 1.77944 1.80019 1.80541 1.82429 Alpha virt. eigenvalues -- 1.84299 1.86684 1.87280 1.88351 1.89879 Alpha virt. eigenvalues -- 1.91673 1.93538 1.98016 1.99889 2.02069 Alpha virt. eigenvalues -- 2.02888 2.07613 2.09210 2.12005 2.14088 Alpha virt. eigenvalues -- 2.16135 2.18101 2.19666 2.21550 2.22844 Alpha virt. eigenvalues -- 2.23685 2.25748 2.27143 2.28576 2.30698 Alpha virt. eigenvalues -- 2.32585 2.33614 2.35006 2.37572 2.38626 Alpha virt. eigenvalues -- 2.39606 2.42691 2.43686 2.46501 2.47290 Alpha virt. eigenvalues -- 2.51788 2.56380 2.57191 2.60892 2.64467 Alpha virt. eigenvalues -- 2.70407 2.73801 2.75553 2.76776 2.78105 Alpha virt. eigenvalues -- 2.80008 2.80942 2.81522 2.83484 2.84833 Alpha virt. eigenvalues -- 2.87115 2.90103 2.91201 2.98212 3.03589 Alpha virt. eigenvalues -- 3.12035 3.20657 3.21798 3.23703 3.26762 Alpha virt. eigenvalues -- 3.27617 3.28640 3.29423 3.32903 3.35958 Alpha virt. eigenvalues -- 3.40590 3.41868 3.44012 3.44719 3.47395 Alpha virt. eigenvalues -- 3.49562 3.51079 3.52607 3.54726 3.55481 Alpha virt. eigenvalues -- 3.55920 3.58766 3.60688 3.60862 3.63591 Alpha virt. eigenvalues -- 3.65339 3.65867 3.69929 3.72942 3.73960 Alpha virt. eigenvalues -- 3.80092 3.81760 3.85874 3.90931 3.93754 Alpha virt. eigenvalues -- 4.18889 4.19712 4.21142 4.23242 4.23788 Alpha virt. eigenvalues -- 4.27815 4.31106 4.39661 4.41622 4.42208 Alpha virt. eigenvalues -- 4.46369 5.97223 6.40387 6.43803 6.49428 Alpha virt. eigenvalues -- 9.10152 9.10295 9.23266 9.27066 9.46464 Alpha virt. eigenvalues -- 11.54701 11.66552 11.74016 23.85181 23.89529 Alpha virt. eigenvalues -- 23.96527 23.99484 24.01469 24.04309 66.89342 Alpha virt. eigenvalues -- 141.47448 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.760251 0.239097 0.014130 -0.053583 0.042664 -0.024208 2 Si 0.239097 11.529204 0.297660 -0.063197 -0.043025 0.001733 3 C 0.014130 0.297660 5.729792 0.092629 -0.066992 0.012133 4 C -0.053583 -0.063197 0.092629 5.301456 0.125046 -0.032596 5 C 0.042664 -0.043025 -0.066992 0.125046 5.383411 0.399165 6 H -0.024208 0.001733 0.012133 -0.032596 0.399165 0.608655 7 H -0.081710 0.018618 -0.009766 -0.049539 0.463760 -0.040311 8 H -0.008202 0.014290 -0.069982 0.453349 -0.054575 -0.008791 9 H 0.018791 0.003649 -0.018888 0.396435 -0.042645 -0.000689 10 H -0.015266 -0.006538 0.400783 -0.056341 0.020251 -0.000148 11 H 0.000963 -0.034231 0.383698 -0.018247 0.013592 -0.000185 12 F 0.049124 0.290541 0.017198 -0.008142 -0.025291 -0.000070 13 C -0.030264 0.268239 -0.077248 0.070983 -0.017086 -0.000999 14 C 0.043001 -0.112863 -0.003774 0.004136 -0.016772 -0.000150 15 H -0.001437 -0.002831 -0.000615 -0.000457 -0.000472 0.000001 16 H 0.000497 0.007053 0.000729 0.000305 -0.000075 -0.000000 17 H -0.005010 0.000113 -0.001994 -0.000491 0.001944 0.000007 18 H -0.000486 -0.031447 -0.010908 0.001023 0.001522 0.000008 19 H -0.000890 0.001300 0.007491 -0.006315 -0.001769 0.000031 20 H 0.396512 -0.029314 -0.001283 0.014126 -0.015700 -0.001311 21 H 0.373968 -0.010480 -0.014261 0.013396 -0.035520 -0.012374 7 8 9 10 11 12 1 C -0.081710 -0.008202 0.018791 -0.015266 0.000963 0.049124 2 Si 0.018618 0.014290 0.003649 -0.006538 -0.034231 0.290541 3 C -0.009766 -0.069982 -0.018888 0.400783 0.383698 0.017198 4 C -0.049539 0.453349 0.396435 -0.056341 -0.018247 -0.008142 5 C 0.463760 -0.054575 -0.042645 0.020251 0.013592 -0.025291 6 H -0.040311 -0.008791 -0.000689 -0.000148 -0.000185 -0.000070 7 H 0.588087 0.007968 -0.007855 0.000814 -0.000247 -0.000649 8 H 0.007968 0.604680 -0.040338 0.007616 -0.010819 -0.000154 9 H -0.007855 -0.040338 0.604979 -0.011548 -0.000664 -0.000046 10 H 0.000814 0.007616 -0.011548 0.563047 -0.030092 -0.001554 11 H -0.000247 -0.010819 -0.000664 -0.030092 0.575158 0.000672 12 F -0.000649 -0.000154 -0.000046 -0.001554 0.000672 9.253170 13 C 0.000838 -0.001121 -0.001450 -0.001264 0.001486 -0.023392 14 C -0.000693 -0.000121 0.000348 -0.001716 0.002824 -0.020293 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003309 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000235 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000500 18 H 0.000003 0.000057 -0.000001 0.000029 0.001409 -0.003725 19 H 0.000000 0.000170 0.000022 0.000037 0.000433 0.002367 20 H -0.008463 -0.000141 -0.000178 0.000020 0.000007 -0.002576 21 H 0.007514 0.001015 -0.000135 -0.000136 -0.000177 0.000627 13 14 15 16 17 18 1 C -0.030264 0.043001 -0.001437 0.000497 -0.005010 -0.000486 2 Si 0.268239 -0.112863 -0.002831 0.007053 0.000113 -0.031447 3 C -0.077248 -0.003774 -0.000615 0.000729 -0.001994 -0.010908 4 C 0.070983 0.004136 -0.000457 0.000305 -0.000491 0.001023 5 C -0.017086 -0.016772 -0.000472 -0.000075 0.001944 0.001522 6 H -0.000999 -0.000150 0.000001 -0.000000 0.000007 0.000008 7 H 0.000838 -0.000693 0.000003 -0.000000 0.000006 0.000003 8 H -0.001121 -0.000121 0.000003 -0.000001 0.000010 0.000057 9 H -0.001450 0.000348 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001264 -0.001716 0.000006 0.000004 0.000001 0.000029 11 H 0.001486 0.002824 0.000005 -0.000015 0.000015 0.001409 12 F -0.023392 -0.020293 0.003309 -0.000235 -0.000500 -0.003725 13 C 5.537193 0.073079 -0.069413 -0.028735 -0.045767 0.413313 14 C 0.073079 5.339356 0.444994 0.396261 0.415644 -0.026690 15 H -0.069413 0.444994 0.548022 -0.031157 -0.031773 -0.005075 16 H -0.028735 0.396261 -0.031157 0.586892 -0.032747 -0.007469 17 H -0.045767 0.415644 -0.031773 -0.032747 0.577153 0.007489 18 H 0.413313 -0.026690 -0.005075 -0.007469 0.007489 0.572271 19 H 0.377925 -0.039642 0.007426 -0.007804 -0.005911 -0.035216 20 H -0.004166 0.001977 0.000072 0.000009 -0.000203 -0.000100 21 H 0.009855 -0.002948 0.000087 -0.000100 0.000594 -0.000046 19 20 21 1 C -0.000890 0.396512 0.373968 2 Si 0.001300 -0.029314 -0.010480 3 C 0.007491 -0.001283 -0.014261 4 C -0.006315 0.014126 0.013396 5 C -0.001769 -0.015700 -0.035520 6 H 0.000031 -0.001311 -0.012374 7 H 0.000000 -0.008463 0.007514 8 H 0.000170 -0.000141 0.001015 9 H 0.000022 -0.000178 -0.000135 10 H 0.000037 0.000020 -0.000136 11 H 0.000433 0.000007 -0.000177 12 F 0.002367 -0.002576 0.000627 13 C 0.377925 -0.004166 0.009855 14 C -0.039642 0.001977 -0.002948 15 H 0.007426 0.000072 0.000087 16 H -0.007804 0.000009 -0.000100 17 H -0.005911 -0.000203 0.000594 18 H -0.035216 -0.000100 -0.000046 19 H 0.579641 0.000100 -0.000066 20 H 0.000100 0.561060 -0.031808 21 H -0.000066 -0.031808 0.578006 Mulliken charges: 1 1 C -0.717940 2 Si 1.662431 3 C -0.680531 4 C -0.183978 5 C -0.131434 6 H 0.100098 7 H 0.111622 8 H 0.105087 9 H 0.100212 10 H 0.131995 11 H 0.114415 12 F -0.530379 13 C -0.452009 14 C -0.495957 15 H 0.139301 16 H 0.116589 17 H 0.121420 18 H 0.124038 19 H 0.120670 20 H 0.121359 21 H 0.122989 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473592 2 Si 1.662431 3 C -0.434121 4 C 0.021321 5 C 0.080287 12 F -0.530379 13 C -0.207300 14 C -0.118647 APT charges: 1 1 C -0.294195 2 Si 1.581117 3 C -0.291141 4 C 0.115302 5 C 0.120511 6 H -0.059609 7 H -0.039958 8 H -0.044876 9 H -0.054483 10 H -0.019805 11 H -0.002899 12 F -0.695683 13 C -0.276757 14 C 0.091244 15 H -0.007656 16 H -0.046748 17 H -0.015201 18 H -0.026105 19 H -0.013872 20 H -0.008645 21 H -0.010539 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313380 2 Si 1.581117 3 C -0.313845 4 C 0.015942 5 C 0.020944 12 F -0.695683 13 C -0.316734 14 C 0.021639 Electronic spatial extent (au): = 1313.0773 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3869 Y= 0.5069 Z= -1.7665 Tot= 1.8781 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2736 YY= -57.9154 ZZ= -60.6547 XY= 0.3458 XZ= -1.9458 YZ= 1.3278 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3409 YY= 0.6992 ZZ= -2.0401 XY= 0.3458 XZ= -1.9458 YZ= 1.3278 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0918 YYY= -6.4732 ZZZ= 4.9968 XYY= 2.1185 XXY= -3.2743 XXZ= 4.4425 XZZ= -1.2359 YZZ= 2.0600 YYZ= 3.0891 XYZ= 2.4087 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.8684 YYYY= -363.4927 ZZZZ= -288.8872 XXXY= -7.4235 XXXZ= 3.9877 YYYX= -6.3817 YYYZ= -8.8460 ZZZX= 2.3209 ZZZY= -3.0663 XXYY= -256.3386 XXZZ= -242.1495 YYZZ= -107.1603 XXYZ= -5.0272 YYXZ= 1.6800 ZZXY= 1.3510 N-N= 4.849039155147D+02 E-N=-2.446156842763D+03 KE= 6.240390179635D+02 Exact polarizability: 108.086 0.779 88.517 -0.635 2.799 80.896 Approx polarizability: 132.852 -0.447 124.784 -0.213 0.453 122.097 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008917 -0.000008405 0.000005324 2 14 -0.000003447 -0.000027057 -0.000011557 3 6 -0.000003277 -0.000003543 -0.000017104 4 6 0.000014822 0.000016696 -0.000017327 5 6 0.000011190 -0.000015956 0.000022037 6 1 -0.000000257 -0.000001824 0.000005659 7 1 0.000002646 -0.000005462 0.000000909 8 1 0.000003911 0.000003861 0.000000016 9 1 0.000001308 0.000001912 -0.000005156 10 1 -0.000001848 -0.000001329 -0.000003634 11 1 0.000000850 0.000000842 -0.000002667 12 9 0.000016907 0.000067418 0.000011697 13 6 -0.000008497 -0.000021645 -0.000008207 14 6 -0.000032783 -0.000003181 0.000012530 15 1 -0.000000731 -0.000003028 -0.000000658 16 1 -0.000004351 0.000006285 0.000000557 17 1 -0.000006031 -0.000001900 0.000006701 18 1 0.000000733 -0.000000758 -0.000000996 19 1 -0.000000468 -0.000000905 -0.000000571 20 1 0.000001445 -0.000002198 0.000001232 21 1 -0.000001039 0.000000177 0.000001216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067418 RMS 0.000012714 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 5 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9732753074 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= -0.000020 -0.000034 0.000006 Rot= 1.000000 -0.000046 0.000003 -0.000000 Ang= -0.01 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) = -626.034857145 A.U. after 7 cycles NFock= 7 Conv=0.25D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51687184D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.48D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.37D-02 2.39D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.18D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.87D-07 4.57D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.43D-10 1.70D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.28D-13 4.94D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.28D-16 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.49 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. ********************************************************************** Alpha occ. eigenvalues -- -66.10929 -24.64787 -10.17199 -10.17099 -10.16597 Alpha occ. eigenvalues -- -10.16080 -10.15277 -10.15263 -5.27930 -3.64009 Alpha occ. eigenvalues -- -3.63661 -3.63588 -1.16478 -0.80777 -0.76045 Alpha occ. eigenvalues -- -0.71203 -0.65208 -0.62025 -0.57009 -0.51461 Alpha occ. eigenvalues -- -0.47209 -0.46752 -0.44925 -0.44092 -0.43053 Alpha occ. eigenvalues -- -0.41329 -0.40904 -0.39084 -0.37100 -0.36564 Alpha occ. eigenvalues -- -0.35563 -0.35475 -0.34008 -0.33073 -0.28827 Alpha occ. eigenvalues -- -0.28372 Alpha virt. eigenvalues -- -0.00748 0.00510 0.01396 0.01889 0.03325 Alpha virt. eigenvalues -- 0.03657 0.04072 0.05094 0.05549 0.05893 Alpha virt. eigenvalues -- 0.06270 0.07218 0.08216 0.08565 0.08833 Alpha virt. eigenvalues -- 0.09913 0.10347 0.10759 0.11363 0.11570 Alpha virt. eigenvalues -- 0.11925 0.12471 0.12823 0.13471 0.14439 Alpha virt. eigenvalues -- 0.14669 0.15241 0.15686 0.16231 0.16397 Alpha virt. eigenvalues -- 0.17195 0.18169 0.20080 0.20555 0.20804 Alpha virt. eigenvalues -- 0.21163 0.22851 0.22947 0.24350 0.24930 Alpha virt. eigenvalues -- 0.25712 0.26260 0.26763 0.28079 0.29528 Alpha virt. eigenvalues -- 0.30317 0.30514 0.30928 0.32898 0.33452 Alpha virt. eigenvalues -- 0.33968 0.35531 0.36196 0.36940 0.37658 Alpha virt. eigenvalues -- 0.39798 0.41175 0.42069 0.42236 0.43498 Alpha virt. eigenvalues -- 0.44419 0.46193 0.46703 0.47216 0.48899 Alpha virt. eigenvalues -- 0.51208 0.51340 0.52133 0.54723 0.55194 Alpha virt. eigenvalues -- 0.55741 0.57298 0.58157 0.60246 0.60993 Alpha virt. eigenvalues -- 0.62158 0.62995 0.63690 0.63867 0.65070 Alpha virt. eigenvalues -- 0.66344 0.67082 0.67321 0.70551 0.70849 Alpha virt. eigenvalues -- 0.71904 0.72292 0.73419 0.74246 0.75117 Alpha virt. eigenvalues -- 0.75448 0.76410 0.77453 0.80270 0.80935 Alpha virt. eigenvalues -- 0.83209 0.85847 0.86601 0.88233 0.89287 Alpha virt. eigenvalues -- 0.92231 0.94079 0.95528 0.97465 0.98421 Alpha virt. eigenvalues -- 1.04025 1.05345 1.06673 1.08566 1.09043 Alpha virt. eigenvalues -- 1.13122 1.14726 1.15537 1.18229 1.18954 Alpha virt. eigenvalues -- 1.23315 1.23897 1.25443 1.27062 1.28449 Alpha virt. eigenvalues -- 1.29366 1.31072 1.32933 1.35472 1.36868 Alpha virt. eigenvalues -- 1.38133 1.38574 1.39951 1.43554 1.44087 Alpha virt. eigenvalues -- 1.46130 1.47706 1.48678 1.51046 1.52510 Alpha virt. eigenvalues -- 1.57135 1.65116 1.68309 1.69487 1.72971 Alpha virt. eigenvalues -- 1.73790 1.77960 1.80031 1.80537 1.82427 Alpha virt. eigenvalues -- 1.84283 1.86700 1.87272 1.88391 1.89873 Alpha virt. eigenvalues -- 1.91690 1.93587 1.98032 1.99879 2.02066 Alpha virt. eigenvalues -- 2.02929 2.07593 2.09205 2.11999 2.14077 Alpha virt. eigenvalues -- 2.16162 2.18107 2.19701 2.21548 2.22861 Alpha virt. eigenvalues -- 2.23701 2.25755 2.27151 2.28581 2.30687 Alpha virt. eigenvalues -- 2.32576 2.33674 2.35012 2.37588 2.38642 Alpha virt. eigenvalues -- 2.39600 2.42700 2.43714 2.46514 2.47307 Alpha virt. eigenvalues -- 2.51834 2.56447 2.57200 2.60906 2.64470 Alpha virt. eigenvalues -- 2.70421 2.73788 2.75538 2.76777 2.78109 Alpha virt. eigenvalues -- 2.80016 2.80952 2.81562 2.83480 2.84831 Alpha virt. eigenvalues -- 2.87110 2.90137 2.91220 2.98239 3.03611 Alpha virt. eigenvalues -- 3.12026 3.20633 3.21816 3.23711 3.26797 Alpha virt. eigenvalues -- 3.27654 3.28700 3.29493 3.32925 3.35985 Alpha virt. eigenvalues -- 3.40594 3.41900 3.44027 3.44741 3.47425 Alpha virt. eigenvalues -- 3.49570 3.51078 3.52597 3.54714 3.55478 Alpha virt. eigenvalues -- 3.55911 3.58785 3.60671 3.60844 3.63616 Alpha virt. eigenvalues -- 3.65359 3.65857 3.69910 3.72953 3.73953 Alpha virt. eigenvalues -- 3.80080 3.81704 3.85860 3.90922 3.93738 Alpha virt. eigenvalues -- 4.18915 4.19714 4.21147 4.23233 4.23805 Alpha virt. eigenvalues -- 4.27795 4.31082 4.39681 4.41648 4.42212 Alpha virt. eigenvalues -- 4.46350 5.97232 6.40394 6.43810 6.49442 Alpha virt. eigenvalues -- 9.10151 9.10297 9.23275 9.27071 9.46468 Alpha virt. eigenvalues -- 11.54724 11.66568 11.74064 23.85184 23.89537 Alpha virt. eigenvalues -- 23.96525 23.99474 24.01476 24.04342 66.89347 Alpha virt. eigenvalues -- 141.47474 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.762000 0.238371 0.014197 -0.053840 0.041825 -0.024185 2 Si 0.238371 11.529357 0.297778 -0.063337 -0.042617 0.001743 3 C 0.014197 0.297778 5.729416 0.092969 -0.066972 0.012184 4 C -0.053840 -0.063337 0.092969 5.300730 0.125644 -0.032633 5 C 0.041825 -0.042617 -0.066972 0.125644 5.382904 0.399132 6 H -0.024185 0.001743 0.012184 -0.032633 0.399132 0.608625 7 H -0.081795 0.018627 -0.009866 -0.049534 0.463977 -0.040306 8 H -0.008271 0.014331 -0.070067 0.453446 -0.054519 -0.008747 9 H 0.018759 0.003685 -0.018875 0.396392 -0.042597 -0.000708 10 H -0.015222 -0.006642 0.400836 -0.056227 0.020168 -0.000146 11 H 0.000946 -0.034196 0.383693 -0.018251 0.013609 -0.000186 12 F 0.049364 0.290394 0.017410 -0.008234 -0.025450 -0.000070 13 C -0.029844 0.267739 -0.077559 0.071061 -0.017168 -0.000997 14 C 0.043059 -0.112627 -0.003688 0.004115 -0.016777 -0.000154 15 H -0.001455 -0.002872 -0.000627 -0.000459 -0.000463 0.000001 16 H 0.000502 0.007075 0.000729 0.000308 -0.000078 -0.000000 17 H -0.005032 0.000114 -0.002009 -0.000488 0.001980 0.000007 18 H -0.000508 -0.031411 -0.010934 0.001044 0.001534 0.000008 19 H -0.000906 0.001379 0.007503 -0.006351 -0.001769 0.000031 20 H 0.396406 -0.029279 -0.001285 0.014177 -0.015627 -0.001326 21 H 0.374030 -0.010516 -0.014326 0.013358 -0.035376 -0.012362 7 8 9 10 11 12 1 C -0.081795 -0.008271 0.018759 -0.015222 0.000946 0.049364 2 Si 0.018627 0.014331 0.003685 -0.006642 -0.034196 0.290394 3 C -0.009866 -0.070067 -0.018875 0.400836 0.383693 0.017410 4 C -0.049534 0.453446 0.396392 -0.056227 -0.018251 -0.008234 5 C 0.463977 -0.054519 -0.042597 0.020168 0.013609 -0.025450 6 H -0.040306 -0.008747 -0.000708 -0.000146 -0.000186 -0.000070 7 H 0.587942 0.007964 -0.007812 0.000814 -0.000245 -0.000654 8 H 0.007964 0.604563 -0.040325 0.007612 -0.010792 -0.000154 9 H -0.007812 -0.040325 0.604920 -0.011531 -0.000675 -0.000045 10 H 0.000814 0.007612 -0.011531 0.563039 -0.030086 -0.001540 11 H -0.000245 -0.010792 -0.000675 -0.030086 0.575083 0.000667 12 F -0.000654 -0.000154 -0.000045 -0.001540 0.000667 9.253234 13 C 0.000841 -0.001135 -0.001457 -0.001255 0.001449 -0.023613 14 C -0.000692 -0.000122 0.000348 -0.001713 0.002822 -0.020080 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003286 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000233 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000516 18 H 0.000003 0.000057 -0.000001 0.000029 0.001408 -0.003721 19 H 0.000001 0.000172 0.000022 0.000038 0.000433 0.002366 20 H -0.008438 -0.000138 -0.000179 0.000020 0.000007 -0.002625 21 H 0.007510 0.001009 -0.000133 -0.000136 -0.000176 0.000633 13 14 15 16 17 18 1 C -0.029844 0.043059 -0.001455 0.000502 -0.005032 -0.000508 2 Si 0.267739 -0.112627 -0.002872 0.007075 0.000114 -0.031411 3 C -0.077559 -0.003688 -0.000627 0.000729 -0.002009 -0.010934 4 C 0.071061 0.004115 -0.000459 0.000308 -0.000488 0.001044 5 C -0.017168 -0.016777 -0.000463 -0.000078 0.001980 0.001534 6 H -0.000997 -0.000154 0.000001 -0.000000 0.000007 0.000008 7 H 0.000841 -0.000692 0.000003 -0.000000 0.000006 0.000003 8 H -0.001135 -0.000122 0.000003 -0.000001 0.000010 0.000057 9 H -0.001457 0.000348 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001255 -0.001713 0.000006 0.000004 0.000001 0.000029 11 H 0.001449 0.002822 0.000005 -0.000015 0.000015 0.001408 12 F -0.023613 -0.020080 0.003286 -0.000233 -0.000516 -0.003721 13 C 5.538622 0.072500 -0.069241 -0.028809 -0.045813 0.413499 14 C 0.072500 5.339493 0.444927 0.396295 0.415634 -0.026845 15 H -0.069241 0.444927 0.547924 -0.031153 -0.031749 -0.005115 16 H -0.028809 0.396295 -0.031153 0.586913 -0.032755 -0.007407 17 H -0.045813 0.415634 -0.031749 -0.032755 0.577128 0.007488 18 H 0.413499 -0.026845 -0.005115 -0.007407 0.007488 0.572225 19 H 0.377873 -0.039623 0.007421 -0.007845 -0.005856 -0.035211 20 H -0.004181 0.001966 0.000073 0.000009 -0.000203 -0.000100 21 H 0.009789 -0.002881 0.000086 -0.000101 0.000593 -0.000046 19 20 21 1 C -0.000906 0.396406 0.374030 2 Si 0.001379 -0.029279 -0.010516 3 C 0.007503 -0.001285 -0.014326 4 C -0.006351 0.014177 0.013358 5 C -0.001769 -0.015627 -0.035376 6 H 0.000031 -0.001326 -0.012362 7 H 0.000001 -0.008438 0.007510 8 H 0.000172 -0.000138 0.001009 9 H 0.000022 -0.000179 -0.000133 10 H 0.000038 0.000020 -0.000136 11 H 0.000433 0.000007 -0.000176 12 F 0.002366 -0.002625 0.000633 13 C 0.377873 -0.004181 0.009789 14 C -0.039623 0.001966 -0.002881 15 H 0.007421 0.000073 0.000086 16 H -0.007845 0.000009 -0.000101 17 H -0.005856 -0.000203 0.000593 18 H -0.035211 -0.000100 -0.000046 19 H 0.579612 0.000100 -0.000067 20 H 0.000100 0.561053 -0.031822 21 H -0.000067 -0.031822 0.577958 Mulliken charges: 1 1 C -0.718401 2 Si 1.662904 3 C -0.680507 4 C -0.183889 5 C -0.131361 6 H 0.100088 7 H 0.111653 8 H 0.105106 9 H 0.100211 10 H 0.131931 11 H 0.114483 12 F -0.530419 13 C -0.452300 14 C -0.495956 15 H 0.139396 16 H 0.116565 17 H 0.121447 18 H 0.124004 19 H 0.120677 20 H 0.121393 21 H 0.122974 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.474034 2 Si 1.662904 3 C -0.434092 4 C 0.021428 5 C 0.080380 12 F -0.530419 13 C -0.207619 14 C -0.118549 APT charges: 1 1 C -0.294150 2 Si 1.581202 3 C -0.291233 4 C 0.115228 5 C 0.120414 6 H -0.059614 7 H -0.039894 8 H -0.044829 9 H -0.054481 10 H -0.019746 11 H -0.002931 12 F -0.695617 13 C -0.276872 14 C 0.091035 15 H -0.007618 16 H -0.046757 17 H -0.015140 18 H -0.026029 19 H -0.013802 20 H -0.008679 21 H -0.010485 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313314 2 Si 1.581202 3 C -0.313910 4 C 0.015917 5 C 0.020906 12 F -0.695617 13 C -0.316703 14 C 0.021520 Electronic spatial extent (au): = 1312.4289 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3886 Y= 0.5017 Z= -1.7673 Tot= 1.8778 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2744 YY= -57.9099 ZZ= -60.6581 XY= 0.3441 XZ= -1.9457 YZ= 1.3211 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3397 YY= 0.7043 ZZ= -2.0440 XY= 0.3441 XZ= -1.9457 YZ= 1.3211 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0862 YYY= -6.4618 ZZZ= 4.9888 XYY= 2.1221 XXY= -3.2667 XXZ= 4.4421 XZZ= -1.2331 YZZ= 2.0555 YYZ= 3.1019 XYZ= 2.4019 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1162.9874 YYYY= -363.2859 ZZZZ= -289.0671 XXXY= -7.3720 XXXZ= 3.9438 YYYX= -6.3675 YYYZ= -8.9879 ZZZX= 2.2179 ZZZY= -3.2222 XXYY= -256.1428 XXZZ= -242.0449 YYZZ= -107.1511 XXYZ= -5.0872 YYXZ= 1.6610 ZZXY= 1.3654 N-N= 4.849732753074D+02 E-N=-2.446296133818D+03 KE= 6.240398450745D+02 Exact polarizability: 108.065 0.779 88.502 -0.631 2.813 80.904 Approx polarizability: 132.843 -0.444 124.770 -0.206 0.469 122.107 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009426 0.000008073 -0.000004576 2 14 0.000003600 0.000026728 0.000011895 3 6 0.000003585 0.000003069 0.000015973 4 6 -0.000014991 -0.000017027 0.000016428 5 6 -0.000012243 0.000014944 -0.000021722 6 1 0.000000125 0.000000089 -0.000004917 7 1 -0.000002874 0.000003950 -0.000001905 8 1 -0.000003747 -0.000003987 0.000000437 9 1 -0.000000298 -0.000002468 0.000004086 10 1 0.000002564 0.000000635 0.000001801 11 1 0.000000104 -0.000000511 0.000001333 12 9 -0.000017042 -0.000068209 -0.000012676 13 6 0.000008916 0.000022830 0.000008184 14 6 0.000033632 0.000005669 -0.000012001 15 1 0.000000429 0.000004167 0.000000254 16 1 0.000002673 -0.000004179 0.000001772 17 1 0.000006228 0.000000768 -0.000005285 18 1 -0.000000041 0.000002086 0.000000573 19 1 0.000000791 0.000002404 0.000000732 20 1 -0.000002352 0.000001163 -0.000000349 21 1 0.000000366 -0.000000192 -0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068209 RMS 0.000012773 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 5 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9265078140 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= -0.000051 -0.000001 -0.000072 Rot= 1.000000 -0.000003 0.000005 -0.000001 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) = -626.034856981 A.U. after 7 cycles NFock= 7 Conv=0.36D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51689749D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.48D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.36D-02 2.39D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.19D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.87D-07 4.57D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.42D-10 1.70D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.27D-13 4.95D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.29D-16 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.49 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. ********************************************************************** Alpha occ. eigenvalues -- -66.10931 -24.64792 -10.17198 -10.17101 -10.16595 Alpha occ. eigenvalues -- -10.16075 -10.15283 -10.15262 -5.27932 -3.64010 Alpha occ. eigenvalues -- -3.63663 -3.63590 -1.16481 -0.80772 -0.76042 Alpha occ. eigenvalues -- -0.71205 -0.65213 -0.62024 -0.57005 -0.51462 Alpha occ. eigenvalues -- -0.47206 -0.46753 -0.44923 -0.44091 -0.43054 Alpha occ. eigenvalues -- -0.41334 -0.40904 -0.39089 -0.37101 -0.36565 Alpha occ. eigenvalues -- -0.35560 -0.35471 -0.34010 -0.33066 -0.28826 Alpha occ. eigenvalues -- -0.28375 Alpha virt. eigenvalues -- -0.00750 0.00510 0.01398 0.01890 0.03323 Alpha virt. eigenvalues -- 0.03657 0.04073 0.05092 0.05548 0.05894 Alpha virt. eigenvalues -- 0.06266 0.07218 0.08214 0.08562 0.08833 Alpha virt. eigenvalues -- 0.09913 0.10347 0.10763 0.11365 0.11571 Alpha virt. eigenvalues -- 0.11923 0.12467 0.12821 0.13474 0.14437 Alpha virt. eigenvalues -- 0.14676 0.15237 0.15685 0.16233 0.16390 Alpha virt. eigenvalues -- 0.17200 0.18166 0.20083 0.20551 0.20800 Alpha virt. eigenvalues -- 0.21160 0.22859 0.22942 0.24351 0.24935 Alpha virt. eigenvalues -- 0.25708 0.26262 0.26762 0.28084 0.29515 Alpha virt. eigenvalues -- 0.30318 0.30513 0.30926 0.32895 0.33458 Alpha virt. eigenvalues -- 0.33964 0.35535 0.36187 0.36942 0.37657 Alpha virt. eigenvalues -- 0.39793 0.41174 0.42062 0.42239 0.43506 Alpha virt. eigenvalues -- 0.44416 0.46188 0.46711 0.47210 0.48904 Alpha virt. eigenvalues -- 0.51203 0.51348 0.52128 0.54712 0.55187 Alpha virt. eigenvalues -- 0.55720 0.57290 0.58141 0.60230 0.60989 Alpha virt. eigenvalues -- 0.62159 0.63000 0.63681 0.63865 0.65078 Alpha virt. eigenvalues -- 0.66348 0.67077 0.67325 0.70549 0.70847 Alpha virt. eigenvalues -- 0.71895 0.72299 0.73408 0.74234 0.75117 Alpha virt. eigenvalues -- 0.75443 0.76414 0.77453 0.80255 0.80934 Alpha virt. eigenvalues -- 0.83219 0.85809 0.86594 0.88225 0.89269 Alpha virt. eigenvalues -- 0.92252 0.94078 0.95558 0.97470 0.98418 Alpha virt. eigenvalues -- 1.04034 1.05320 1.06644 1.08559 1.09039 Alpha virt. eigenvalues -- 1.13115 1.14724 1.15513 1.18232 1.18930 Alpha virt. eigenvalues -- 1.23327 1.23882 1.25461 1.27058 1.28431 Alpha virt. eigenvalues -- 1.29362 1.31076 1.32965 1.35477 1.36890 Alpha virt. eigenvalues -- 1.38140 1.38563 1.39970 1.43566 1.44078 Alpha virt. eigenvalues -- 1.46136 1.47701 1.48679 1.51038 1.52519 Alpha virt. eigenvalues -- 1.57105 1.65115 1.68288 1.69457 1.72973 Alpha virt. eigenvalues -- 1.73784 1.77963 1.80017 1.80517 1.82453 Alpha virt. eigenvalues -- 1.84299 1.86672 1.87276 1.88367 1.89881 Alpha virt. eigenvalues -- 1.91680 1.93570 1.98038 1.99868 2.02041 Alpha virt. eigenvalues -- 2.02894 2.07586 2.09193 2.12002 2.14075 Alpha virt. eigenvalues -- 2.16148 2.18116 2.19691 2.21529 2.22831 Alpha virt. eigenvalues -- 2.23684 2.25721 2.27157 2.28584 2.30688 Alpha virt. eigenvalues -- 2.32593 2.33653 2.34999 2.37582 2.38623 Alpha virt. eigenvalues -- 2.39609 2.42676 2.43723 2.46499 2.47298 Alpha virt. eigenvalues -- 2.51793 2.56378 2.57226 2.60890 2.64470 Alpha virt. eigenvalues -- 2.70416 2.73801 2.75549 2.76774 2.78109 Alpha virt. eigenvalues -- 2.80019 2.80936 2.81555 2.83461 2.84834 Alpha virt. eigenvalues -- 2.87097 2.90102 2.91188 2.98220 3.03584 Alpha virt. eigenvalues -- 3.12038 3.20660 3.21791 3.23712 3.26761 Alpha virt. eigenvalues -- 3.27613 3.28673 3.29442 3.32883 3.35954 Alpha virt. eigenvalues -- 3.40595 3.41893 3.44014 3.44719 3.47404 Alpha virt. eigenvalues -- 3.49566 3.51091 3.52620 3.54714 3.55474 Alpha virt. eigenvalues -- 3.55955 3.58772 3.60687 3.60856 3.63580 Alpha virt. eigenvalues -- 3.65344 3.65860 3.69920 3.72940 3.73973 Alpha virt. eigenvalues -- 3.80099 3.81720 3.85854 3.90944 3.93734 Alpha virt. eigenvalues -- 4.18881 4.19707 4.21143 4.23235 4.23804 Alpha virt. eigenvalues -- 4.27819 4.31124 4.39660 4.41637 4.42206 Alpha virt. eigenvalues -- 4.46361 5.97211 6.40391 6.43799 6.49428 Alpha virt. eigenvalues -- 9.10147 9.10289 9.23259 9.27058 9.46459 Alpha virt. eigenvalues -- 11.54705 11.66535 11.74058 23.85183 23.89537 Alpha virt. eigenvalues -- 23.96518 23.99484 24.01474 24.04307 66.89336 Alpha virt. eigenvalues -- 141.47442 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.760088 0.238862 0.013363 -0.053206 0.042553 -0.024327 2 Si 0.238862 11.528333 0.298079 -0.063196 -0.042725 0.001745 3 C 0.013363 0.298079 5.728680 0.093100 -0.066345 0.012085 4 C -0.053206 -0.063196 0.093100 5.300851 0.124842 -0.032584 5 C 0.042553 -0.042725 -0.066345 0.124842 5.383241 0.399305 6 H -0.024327 0.001745 0.012085 -0.032584 0.399305 0.608648 7 H -0.081666 0.018630 -0.009802 -0.049464 0.463631 -0.040314 8 H -0.008155 0.014236 -0.069961 0.453475 -0.054670 -0.008796 9 H 0.018776 0.003648 -0.018952 0.396441 -0.042560 -0.000687 10 H -0.015121 -0.006739 0.400790 -0.056123 0.020103 -0.000147 11 H 0.000939 -0.034180 0.383692 -0.018320 0.013598 -0.000185 12 F 0.049147 0.290566 0.017327 -0.008187 -0.025366 -0.000070 13 C -0.029576 0.267959 -0.077059 0.070945 -0.017293 -0.000994 14 C 0.043115 -0.112723 -0.003738 0.004160 -0.016833 -0.000152 15 H -0.001452 -0.002857 -0.000628 -0.000457 -0.000464 0.000001 16 H 0.000503 0.007051 0.000733 0.000306 -0.000077 -0.000000 17 H -0.005026 0.000128 -0.002008 -0.000491 0.001966 0.000007 18 H -0.000504 -0.031396 -0.010977 0.001060 0.001516 0.000008 19 H -0.000938 0.001364 0.007502 -0.006362 -0.001735 0.000031 20 H 0.396440 -0.029300 -0.001253 0.014093 -0.015601 -0.001319 21 H 0.374120 -0.010455 -0.014365 0.013489 -0.035667 -0.012365 7 8 9 10 11 12 1 C -0.081666 -0.008155 0.018776 -0.015121 0.000939 0.049147 2 Si 0.018630 0.014236 0.003648 -0.006739 -0.034180 0.290566 3 C -0.009802 -0.069961 -0.018952 0.400790 0.383692 0.017327 4 C -0.049464 0.453475 0.396441 -0.056123 -0.018320 -0.008187 5 C 0.463631 -0.054670 -0.042560 0.020103 0.013598 -0.025366 6 H -0.040314 -0.008796 -0.000687 -0.000147 -0.000185 -0.000070 7 H 0.588116 0.007970 -0.007859 0.000811 -0.000248 -0.000644 8 H 0.007970 0.604666 -0.040342 0.007608 -0.010857 -0.000153 9 H -0.007859 -0.040342 0.604959 -0.011572 -0.000635 -0.000045 10 H 0.000811 0.007608 -0.011572 0.563129 -0.030106 -0.001515 11 H -0.000248 -0.010857 -0.000635 -0.030106 0.575199 0.000663 12 F -0.000644 -0.000153 -0.000045 -0.001515 0.000663 9.253050 13 C 0.000837 -0.001127 -0.001449 -0.001251 0.001445 -0.023526 14 C -0.000692 -0.000119 0.000348 -0.001710 0.002838 -0.020149 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003300 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000016 -0.000235 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000510 18 H 0.000003 0.000057 -0.000001 0.000030 0.001414 -0.003730 19 H 0.000000 0.000170 0.000022 0.000038 0.000436 0.002372 20 H -0.008451 -0.000140 -0.000178 0.000020 0.000007 -0.002581 21 H 0.007518 0.001017 -0.000134 -0.000136 -0.000177 0.000627 13 14 15 16 17 18 1 C -0.029576 0.043115 -0.001452 0.000503 -0.005026 -0.000504 2 Si 0.267959 -0.112723 -0.002857 0.007051 0.000128 -0.031396 3 C -0.077059 -0.003738 -0.000628 0.000733 -0.002008 -0.010977 4 C 0.070945 0.004160 -0.000457 0.000306 -0.000491 0.001060 5 C -0.017293 -0.016833 -0.000464 -0.000077 0.001966 0.001516 6 H -0.000994 -0.000152 0.000001 -0.000000 0.000007 0.000008 7 H 0.000837 -0.000692 0.000003 -0.000000 0.000006 0.000003 8 H -0.001127 -0.000119 0.000003 -0.000001 0.000010 0.000057 9 H -0.001449 0.000348 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001251 -0.001710 0.000006 0.000004 0.000001 0.000030 11 H 0.001445 0.002838 0.000005 -0.000016 0.000015 0.001414 12 F -0.023526 -0.020149 0.003300 -0.000235 -0.000510 -0.003730 13 C 5.537848 0.072610 -0.069344 -0.028760 -0.045831 0.413369 14 C 0.072610 5.339506 0.444994 0.396282 0.415649 -0.026726 15 H -0.069344 0.444994 0.547972 -0.031158 -0.031762 -0.005107 16 H -0.028760 0.396282 -0.031158 0.586925 -0.032758 -0.007428 17 H -0.045831 0.415649 -0.031762 -0.032758 0.577184 0.007490 18 H 0.413369 -0.026726 -0.005107 -0.007428 0.007490 0.572257 19 H 0.377859 -0.039606 0.007425 -0.007839 -0.005872 -0.035209 20 H -0.004172 0.001966 0.000072 0.000009 -0.000204 -0.000100 21 H 0.009817 -0.002915 0.000086 -0.000100 0.000594 -0.000046 19 20 21 1 C -0.000938 0.396440 0.374120 2 Si 0.001364 -0.029300 -0.010455 3 C 0.007502 -0.001253 -0.014365 4 C -0.006362 0.014093 0.013489 5 C -0.001735 -0.015601 -0.035667 6 H 0.000031 -0.001319 -0.012365 7 H 0.000000 -0.008451 0.007518 8 H 0.000170 -0.000140 0.001017 9 H 0.000022 -0.000178 -0.000134 10 H 0.000038 0.000020 -0.000136 11 H 0.000436 0.000007 -0.000177 12 F 0.002372 -0.002581 0.000627 13 C 0.377859 -0.004172 0.009817 14 C -0.039606 0.001966 -0.002915 15 H 0.007425 0.000072 0.000086 16 H -0.007839 0.000009 -0.000100 17 H -0.005872 -0.000204 0.000594 18 H -0.035209 -0.000100 -0.000046 19 H 0.579650 0.000100 -0.000066 20 H 0.000100 0.561066 -0.031820 21 H -0.000066 -0.031820 0.577970 Mulliken charges: 1 1 C -0.717933 2 Si 1.662970 3 C -0.680264 4 C -0.184373 5 C -0.131419 6 H 0.100108 7 H 0.111615 8 H 0.105109 9 H 0.100221 10 H 0.131880 11 H 0.114473 12 F -0.530341 13 C -0.452306 14 C -0.496105 15 H 0.139359 16 H 0.116561 17 H 0.121412 18 H 0.124019 19 H 0.120659 20 H 0.121348 21 H 0.123008 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473577 2 Si 1.662970 3 C -0.433911 4 C 0.020957 5 C 0.080304 12 F -0.530341 13 C -0.207628 14 C -0.118774 APT charges: 1 1 C -0.294177 2 Si 1.581339 3 C -0.291311 4 C 0.115328 5 C 0.120506 6 H -0.059603 7 H -0.039955 8 H -0.044885 9 H -0.054456 10 H -0.019730 11 H -0.002943 12 F -0.695737 13 C -0.276828 14 C 0.091170 15 H -0.007646 16 H -0.046774 17 H -0.015194 18 H -0.026067 19 H -0.013870 20 H -0.008637 21 H -0.010529 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313343 2 Si 1.581339 3 C -0.313984 4 C 0.015987 5 C 0.020948 12 F -0.695737 13 C -0.316765 14 C 0.021555 Electronic spatial extent (au): = 1312.8031 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3909 Y= 0.5045 Z= -1.7653 Tot= 1.8772 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2799 YY= -57.9119 ZZ= -60.6560 XY= 0.3455 XZ= -1.9463 YZ= 1.3239 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3360 YY= 0.7040 ZZ= -2.0400 XY= 0.3455 XZ= -1.9463 YZ= 1.3239 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0836 YYY= -6.4673 ZZZ= 4.9975 XYY= 2.1196 XXY= -3.2713 XXZ= 4.4471 XZZ= -1.2368 YZZ= 2.0592 YYZ= 3.1050 XYZ= 2.4089 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.4793 YYYY= -363.4214 ZZZZ= -288.9775 XXXY= -7.3202 XXXZ= 3.8581 YYYX= -6.2988 YYYZ= -8.9396 ZZZX= 2.1608 ZZZY= -3.1509 XXYY= -256.2466 XXZZ= -242.1071 YYZZ= -107.1666 XXYZ= -5.0694 YYXZ= 1.6277 ZZXY= 1.3770 N-N= 4.849265078140D+02 E-N=-2.446201980762D+03 KE= 6.240393064973D+02 Exact polarizability: 108.070 0.772 88.512 -0.623 2.809 80.897 Approx polarizability: 132.837 -0.454 124.781 -0.194 0.464 122.100 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007012 -0.000004429 0.000015695 2 14 0.000011761 -0.000004970 -0.000070453 3 6 -0.000018423 -0.000015741 0.000055757 4 6 0.000028713 0.000004671 -0.000011302 5 6 0.000010658 -0.000022296 0.000022614 6 1 -0.000000639 -0.000002469 0.000005203 7 1 0.000002107 -0.000006222 0.000000997 8 1 0.000009127 0.000001427 0.000000780 9 1 0.000002017 0.000002329 -0.000007621 10 1 -0.000001217 0.000009556 0.000009822 11 1 -0.000006482 -0.000008892 0.000011529 12 9 -0.000096555 0.000012947 -0.000014714 13 6 0.000020491 0.000016539 -0.000020499 14 6 0.000022413 0.000009775 -0.000002905 15 1 -0.000000460 0.000001912 0.000000893 16 1 0.000002916 -0.000000177 0.000001986 17 1 0.000002867 0.000001569 -0.000001449 18 1 0.000002220 0.000002090 -0.000003590 19 1 0.000002251 0.000003732 -0.000001325 20 1 0.000001064 -0.000005010 0.000004066 21 1 -0.000001840 0.000003662 0.000004518 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096555 RMS 0.000019309 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 6 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9506596801 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= 0.000051 0.000001 0.000072 Rot= 1.000000 0.000003 -0.000005 0.000001 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) = -626.034856975 A.U. after 7 cycles NFock= 7 Conv=0.35D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51644641D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.47D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.38D-02 2.40D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.19D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.87D-07 4.57D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.43D-10 1.70D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.28D-13 4.91D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.29D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.50 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. ********************************************************************** Alpha occ. eigenvalues -- -66.10929 -24.64782 -10.17196 -10.17098 -10.16601 Alpha occ. eigenvalues -- -10.16087 -10.15277 -10.15259 -5.27930 -3.64009 Alpha occ. eigenvalues -- -3.63661 -3.63589 -1.16474 -0.80776 -0.76046 Alpha occ. eigenvalues -- -0.71201 -0.65206 -0.62029 -0.57008 -0.51458 Alpha occ. eigenvalues -- -0.47206 -0.46750 -0.44925 -0.44090 -0.43051 Alpha occ. eigenvalues -- -0.41326 -0.40904 -0.39085 -0.37100 -0.36564 Alpha occ. eigenvalues -- -0.35566 -0.35474 -0.34006 -0.33071 -0.28830 Alpha occ. eigenvalues -- -0.28369 Alpha virt. eigenvalues -- -0.00748 0.00508 0.01396 0.01890 0.03328 Alpha virt. eigenvalues -- 0.03657 0.04071 0.05095 0.05548 0.05894 Alpha virt. eigenvalues -- 0.06265 0.07218 0.08215 0.08566 0.08833 Alpha virt. eigenvalues -- 0.09911 0.10346 0.10759 0.11359 0.11569 Alpha virt. eigenvalues -- 0.11923 0.12470 0.12824 0.13471 0.14438 Alpha virt. eigenvalues -- 0.14668 0.15243 0.15686 0.16230 0.16399 Alpha virt. eigenvalues -- 0.17195 0.18170 0.20077 0.20543 0.20811 Alpha virt. eigenvalues -- 0.21161 0.22851 0.22941 0.24351 0.24926 Alpha virt. eigenvalues -- 0.25708 0.26262 0.26757 0.28078 0.29533 Alpha virt. eigenvalues -- 0.30325 0.30514 0.30930 0.32903 0.33449 Alpha virt. eigenvalues -- 0.33974 0.35518 0.36196 0.36942 0.37659 Alpha virt. eigenvalues -- 0.39801 0.41180 0.42060 0.42230 0.43496 Alpha virt. eigenvalues -- 0.44435 0.46188 0.46708 0.47221 0.48902 Alpha virt. eigenvalues -- 0.51201 0.51343 0.52135 0.54729 0.55191 Alpha virt. eigenvalues -- 0.55731 0.57301 0.58161 0.60250 0.60993 Alpha virt. eigenvalues -- 0.62147 0.62994 0.63685 0.63856 0.65068 Alpha virt. eigenvalues -- 0.66339 0.67075 0.67315 0.70551 0.70848 Alpha virt. eigenvalues -- 0.71906 0.72295 0.73422 0.74251 0.75118 Alpha virt. eigenvalues -- 0.75443 0.76400 0.77437 0.80272 0.80931 Alpha virt. eigenvalues -- 0.83223 0.85877 0.86580 0.88232 0.89277 Alpha virt. eigenvalues -- 0.92231 0.94065 0.95512 0.97461 0.98430 Alpha virt. eigenvalues -- 1.03985 1.05360 1.06690 1.08568 1.09042 Alpha virt. eigenvalues -- 1.13133 1.14713 1.15541 1.18224 1.18969 Alpha virt. eigenvalues -- 1.23310 1.23901 1.25433 1.27065 1.28452 Alpha virt. eigenvalues -- 1.29374 1.31077 1.32929 1.35475 1.36862 Alpha virt. eigenvalues -- 1.38138 1.38587 1.39944 1.43547 1.44087 Alpha virt. eigenvalues -- 1.46130 1.47668 1.48676 1.51032 1.52498 Alpha virt. eigenvalues -- 1.57144 1.65106 1.68296 1.69508 1.72955 Alpha virt. eigenvalues -- 1.73781 1.77941 1.80032 1.80562 1.82403 Alpha virt. eigenvalues -- 1.84282 1.86712 1.87275 1.88376 1.89870 Alpha virt. eigenvalues -- 1.91683 1.93555 1.98010 1.99899 2.02095 Alpha virt. eigenvalues -- 2.02922 2.07620 2.09222 2.12002 2.14090 Alpha virt. eigenvalues -- 2.16149 2.18091 2.19676 2.21568 2.22874 Alpha virt. eigenvalues -- 2.23703 2.25782 2.27137 2.28573 2.30697 Alpha virt. eigenvalues -- 2.32567 2.33636 2.35018 2.37578 2.38645 Alpha virt. eigenvalues -- 2.39597 2.42715 2.43677 2.46516 2.47299 Alpha virt. eigenvalues -- 2.51828 2.56449 2.57165 2.60909 2.64467 Alpha virt. eigenvalues -- 2.70412 2.73789 2.75542 2.76779 2.78106 Alpha virt. eigenvalues -- 2.80005 2.80958 2.81530 2.83502 2.84830 Alpha virt. eigenvalues -- 2.87128 2.90138 2.91232 2.98231 3.03617 Alpha virt. eigenvalues -- 3.12023 3.20630 3.21824 3.23701 3.26799 Alpha virt. eigenvalues -- 3.27658 3.28667 3.29475 3.32944 3.35989 Alpha virt. eigenvalues -- 3.40590 3.41875 3.44025 3.44742 3.47416 Alpha virt. eigenvalues -- 3.49566 3.51066 3.52584 3.54726 3.55484 Alpha virt. eigenvalues -- 3.55876 3.58779 3.60672 3.60850 3.63625 Alpha virt. eigenvalues -- 3.65353 3.65865 3.69919 3.72954 3.73940 Alpha virt. eigenvalues -- 3.80073 3.81744 3.85880 3.90910 3.93758 Alpha virt. eigenvalues -- 4.18923 4.19719 4.21147 4.23240 4.23789 Alpha virt. eigenvalues -- 4.27791 4.31064 4.39682 4.41634 4.42214 Alpha virt. eigenvalues -- 4.46358 5.97245 6.40390 6.43814 6.49442 Alpha virt. eigenvalues -- 9.10156 9.10304 9.23281 9.27080 9.46474 Alpha virt. eigenvalues -- 11.54720 11.66584 11.74022 23.85182 23.89529 Alpha virt. eigenvalues -- 23.96533 23.99474 24.01471 24.04343 66.89352 Alpha virt. eigenvalues -- 141.47480 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.762173 0.238604 0.014958 -0.054214 0.041930 -0.024066 2 Si 0.238604 11.530231 0.297361 -0.063342 -0.042916 0.001731 3 C 0.014958 0.297361 5.730531 0.092494 -0.067611 0.012231 4 C -0.054214 -0.063342 0.092494 5.301341 0.125845 -0.032646 5 C 0.041930 -0.042916 -0.067611 0.125845 5.383074 0.398994 6 H -0.024066 0.001731 0.012231 -0.032646 0.398994 0.608631 7 H -0.081838 0.018614 -0.009831 -0.049609 0.464106 -0.040304 8 H -0.008318 0.014384 -0.070089 0.453321 -0.054425 -0.008742 9 H 0.018773 0.003687 -0.018811 0.396386 -0.042681 -0.000711 10 H -0.015366 -0.006441 0.400829 -0.056445 0.020315 -0.000147 11 H 0.000971 -0.034247 0.383699 -0.018179 0.013603 -0.000186 12 F 0.049341 0.290369 0.017281 -0.008190 -0.025376 -0.000070 13 C -0.030533 0.268018 -0.077750 0.071100 -0.016960 -0.001002 14 C 0.042947 -0.112768 -0.003724 0.004090 -0.016717 -0.000151 15 H -0.001440 -0.002846 -0.000614 -0.000459 -0.000471 0.000001 16 H 0.000495 0.007077 0.000725 0.000307 -0.000075 -0.000000 17 H -0.005017 0.000099 -0.001995 -0.000488 0.001959 0.000007 18 H -0.000490 -0.031463 -0.010865 0.001008 0.001540 0.000008 19 H -0.000859 0.001316 0.007492 -0.006303 -0.001802 0.000031 20 H 0.396476 -0.029293 -0.001314 0.014210 -0.015724 -0.001318 21 H 0.373879 -0.010541 -0.014222 0.013265 -0.035230 -0.012371 7 8 9 10 11 12 1 C -0.081838 -0.008318 0.018773 -0.015366 0.000971 0.049341 2 Si 0.018614 0.014384 0.003687 -0.006441 -0.034247 0.290369 3 C -0.009831 -0.070089 -0.018811 0.400829 0.383699 0.017281 4 C -0.049609 0.453321 0.396386 -0.056445 -0.018179 -0.008190 5 C 0.464106 -0.054425 -0.042681 0.020315 0.013603 -0.025376 6 H -0.040304 -0.008742 -0.000711 -0.000147 -0.000186 -0.000070 7 H 0.587913 0.007963 -0.007808 0.000817 -0.000244 -0.000659 8 H 0.007963 0.604578 -0.040321 0.007619 -0.010754 -0.000156 9 H -0.007808 -0.040321 0.604940 -0.011508 -0.000704 -0.000046 10 H 0.000817 0.007619 -0.011508 0.562957 -0.030072 -0.001579 11 H -0.000244 -0.010754 -0.000704 -0.030072 0.575042 0.000676 12 F -0.000659 -0.000156 -0.000046 -0.001579 0.000676 9.253355 13 C 0.000842 -0.001129 -0.001457 -0.001268 0.001490 -0.023479 14 C -0.000693 -0.000124 0.000347 -0.001719 0.002808 -0.020224 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003294 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000234 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000506 18 H 0.000003 0.000057 -0.000001 0.000028 0.001404 -0.003715 19 H 0.000001 0.000171 0.000022 0.000037 0.000430 0.002361 20 H -0.008449 -0.000139 -0.000178 0.000020 0.000007 -0.002620 21 H 0.007507 0.001007 -0.000134 -0.000136 -0.000176 0.000633 13 14 15 16 17 18 1 C -0.030533 0.042947 -0.001440 0.000495 -0.005017 -0.000490 2 Si 0.268018 -0.112768 -0.002846 0.007077 0.000099 -0.031463 3 C -0.077750 -0.003724 -0.000614 0.000725 -0.001995 -0.010865 4 C 0.071100 0.004090 -0.000459 0.000307 -0.000488 0.001008 5 C -0.016960 -0.016717 -0.000471 -0.000075 0.001959 0.001540 6 H -0.001002 -0.000151 0.000001 -0.000000 0.000007 0.000008 7 H 0.000842 -0.000693 0.000003 -0.000000 0.000006 0.000003 8 H -0.001129 -0.000124 0.000003 -0.000001 0.000010 0.000057 9 H -0.001457 0.000347 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001268 -0.001719 0.000006 0.000004 0.000001 0.000028 11 H 0.001490 0.002808 0.000005 -0.000015 0.000015 0.001404 12 F -0.023479 -0.020224 0.003294 -0.000234 -0.000506 -0.003715 13 C 5.537969 0.072971 -0.069310 -0.028784 -0.045749 0.413443 14 C 0.072971 5.339336 0.444928 0.396275 0.415629 -0.026810 15 H -0.069310 0.444928 0.547973 -0.031152 -0.031760 -0.005083 16 H -0.028784 0.396275 -0.031152 0.586879 -0.032745 -0.007448 17 H -0.045749 0.415629 -0.031760 -0.032745 0.577096 0.007486 18 H 0.413443 -0.026810 -0.005083 -0.007448 0.007486 0.572240 19 H 0.377938 -0.039659 0.007422 -0.007810 -0.005895 -0.035218 20 H -0.004175 0.001977 0.000073 0.000009 -0.000202 -0.000100 21 H 0.009827 -0.002914 0.000087 -0.000100 0.000593 -0.000047 19 20 21 1 C -0.000859 0.396476 0.373879 2 Si 0.001316 -0.029293 -0.010541 3 C 0.007492 -0.001314 -0.014222 4 C -0.006303 0.014210 0.013265 5 C -0.001802 -0.015724 -0.035230 6 H 0.000031 -0.001318 -0.012371 7 H 0.000001 -0.008449 0.007507 8 H 0.000171 -0.000139 0.001007 9 H 0.000022 -0.000178 -0.000134 10 H 0.000037 0.000020 -0.000136 11 H 0.000430 0.000007 -0.000176 12 F 0.002361 -0.002620 0.000633 13 C 0.377938 -0.004175 0.009827 14 C -0.039659 0.001977 -0.002914 15 H 0.007422 0.000073 0.000087 16 H -0.007810 0.000009 -0.000100 17 H -0.005895 -0.000202 0.000593 18 H -0.035218 -0.000100 -0.000047 19 H 0.579603 0.000100 -0.000067 20 H 0.000100 0.561047 -0.031810 21 H -0.000067 -0.031810 0.577993 Mulliken charges: 1 1 C -0.718407 2 Si 1.662363 3 C -0.680774 4 C -0.183492 5 C -0.131377 6 H 0.100078 7 H 0.111661 8 H 0.105084 9 H 0.100203 10 H 0.132046 11 H 0.114426 12 F -0.530458 13 C -0.452004 14 C -0.495806 15 H 0.139338 16 H 0.116593 17 H 0.121455 18 H 0.124023 19 H 0.120689 20 H 0.121404 21 H 0.122955 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.474047 2 Si 1.662363 3 C -0.434302 4 C 0.021795 5 C 0.080362 12 F -0.530458 13 C -0.207292 14 C -0.118420 APT charges: 1 1 C -0.294167 2 Si 1.580979 3 C -0.291060 4 C 0.115201 5 C 0.120419 6 H -0.059621 7 H -0.039896 8 H -0.044820 9 H -0.054509 10 H -0.019823 11 H -0.002889 12 F -0.695563 13 C -0.276800 14 C 0.091107 15 H -0.007628 16 H -0.046730 17 H -0.015146 18 H -0.026067 19 H -0.013804 20 H -0.008688 21 H -0.010495 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313350 2 Si 1.580979 3 C -0.313771 4 C 0.015872 5 C 0.020901 12 F -0.695563 13 C -0.316671 14 C 0.021602 Electronic spatial extent (au): = 1312.7032 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3846 Y= 0.5041 Z= -1.7685 Tot= 1.8787 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2682 YY= -57.9133 ZZ= -60.6569 XY= 0.3444 XZ= -1.9452 YZ= 1.3251 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3446 YY= 0.6995 ZZ= -2.0441 XY= 0.3444 XZ= -1.9452 YZ= 1.3251 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0946 YYY= -6.4676 ZZZ= 4.9882 XYY= 2.1211 XXY= -3.2697 XXZ= 4.4375 XZZ= -1.2322 YZZ= 2.0563 YYZ= 3.0860 XYZ= 2.4017 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.3756 YYYY= -363.3571 ZZZZ= -288.9769 XXXY= -7.4752 XXXZ= 4.0734 YYYX= -6.4504 YYYZ= -8.8943 ZZZX= 2.3778 ZZZY= -3.1376 XXYY= -256.2348 XXZZ= -242.0873 YYZZ= -107.1449 XXYZ= -5.0450 YYXZ= 1.7133 ZZXY= 1.3393 N-N= 4.849506596801D+02 E-N=-2.446250943170D+03 KE= 6.240395505433D+02 Exact polarizability: 108.081 0.786 88.508 -0.643 2.803 80.903 Approx polarizability: 132.859 -0.437 124.773 -0.225 0.458 122.105 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007313 0.000004506 -0.000014998 2 14 -0.000011739 0.000004318 0.000070589 3 6 0.000018196 0.000011769 -0.000056829 4 6 -0.000029160 -0.000005682 0.000009940 5 6 -0.000011299 0.000021341 -0.000022473 6 1 0.000000209 0.000001175 -0.000004623 7 1 -0.000002430 0.000004589 -0.000001506 8 1 -0.000009103 -0.000001694 -0.000000056 9 1 -0.000000534 -0.000002780 0.000006537 10 1 0.000003140 -0.000008316 -0.000014572 11 1 0.000006719 0.000011548 -0.000010058 12 9 0.000096491 -0.000013720 0.000014147 13 6 -0.000020159 -0.000015520 0.000020398 14 6 -0.000022441 -0.000008523 0.000003711 15 1 0.000000199 -0.000001185 -0.000000341 16 1 -0.000003081 0.000002073 -0.000000950 17 1 -0.000003323 -0.000000617 0.000002854 18 1 -0.000001560 -0.000000812 0.000003156 19 1 -0.000001863 -0.000002221 0.000001550 20 1 -0.000002012 0.000003719 -0.000003560 21 1 0.000001065 -0.000003968 -0.000002916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096491 RMS 0.000019286 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 6 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9660557084 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= 0.000007 0.000017 -0.000065 Rot= 1.000000 -0.000004 -0.000001 0.000002 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) = -626.034856971 A.U. after 7 cycles NFock= 7 Conv=0.26D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51721233D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.48D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.42D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.36D-02 2.39D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.18D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.87D-07 4.57D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.42D-10 1.70D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.27D-13 4.94D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.28D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.49 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. ********************************************************************** Alpha occ. eigenvalues -- -66.10928 -24.64793 -10.17197 -10.17099 -10.16598 Alpha occ. eigenvalues -- -10.16080 -10.15277 -10.15260 -5.27930 -3.64008 Alpha occ. eigenvalues -- -3.63660 -3.63588 -1.16482 -0.80775 -0.76045 Alpha occ. eigenvalues -- -0.71204 -0.65210 -0.62025 -0.57007 -0.51463 Alpha occ. eigenvalues -- -0.47208 -0.46751 -0.44925 -0.44093 -0.43054 Alpha occ. eigenvalues -- -0.41332 -0.40906 -0.39089 -0.37100 -0.36563 Alpha occ. eigenvalues -- -0.35564 -0.35475 -0.34008 -0.33069 -0.28825 Alpha occ. eigenvalues -- -0.28373 Alpha virt. eigenvalues -- -0.00750 0.00509 0.01397 0.01889 0.03325 Alpha virt. eigenvalues -- 0.03661 0.04073 0.05092 0.05547 0.05897 Alpha virt. eigenvalues -- 0.06266 0.07217 0.08213 0.08564 0.08834 Alpha virt. eigenvalues -- 0.09915 0.10345 0.10760 0.11366 0.11569 Alpha virt. eigenvalues -- 0.11925 0.12470 0.12821 0.13473 0.14439 Alpha virt. eigenvalues -- 0.14674 0.15238 0.15688 0.16232 0.16398 Alpha virt. eigenvalues -- 0.17199 0.18179 0.20083 0.20542 0.20805 Alpha virt. eigenvalues -- 0.21159 0.22851 0.22933 0.24351 0.24932 Alpha virt. eigenvalues -- 0.25707 0.26262 0.26759 0.28079 0.29527 Alpha virt. eigenvalues -- 0.30319 0.30515 0.30926 0.32898 0.33455 Alpha virt. eigenvalues -- 0.33967 0.35532 0.36197 0.36944 0.37658 Alpha virt. eigenvalues -- 0.39795 0.41176 0.42053 0.42227 0.43500 Alpha virt. eigenvalues -- 0.44434 0.46188 0.46719 0.47211 0.48906 Alpha virt. eigenvalues -- 0.51211 0.51350 0.52137 0.54725 0.55180 Alpha virt. eigenvalues -- 0.55720 0.57298 0.58156 0.60241 0.60993 Alpha virt. eigenvalues -- 0.62148 0.63006 0.63684 0.63860 0.65075 Alpha virt. eigenvalues -- 0.66351 0.67076 0.67319 0.70555 0.70852 Alpha virt. eigenvalues -- 0.71900 0.72298 0.73425 0.74244 0.75118 Alpha virt. eigenvalues -- 0.75436 0.76412 0.77457 0.80258 0.80938 Alpha virt. eigenvalues -- 0.83226 0.85848 0.86576 0.88217 0.89271 Alpha virt. eigenvalues -- 0.92248 0.94063 0.95544 0.97468 0.98436 Alpha virt. eigenvalues -- 1.04022 1.05343 1.06673 1.08569 1.09045 Alpha virt. eigenvalues -- 1.13129 1.14733 1.15513 1.18225 1.18955 Alpha virt. eigenvalues -- 1.23329 1.23893 1.25447 1.27060 1.28438 Alpha virt. eigenvalues -- 1.29371 1.31076 1.32949 1.35474 1.36875 Alpha virt. eigenvalues -- 1.38140 1.38579 1.39953 1.43570 1.44091 Alpha virt. eigenvalues -- 1.46144 1.47667 1.48672 1.51053 1.52512 Alpha virt. eigenvalues -- 1.57127 1.65109 1.68300 1.69478 1.72960 Alpha virt. eigenvalues -- 1.73780 1.77961 1.80041 1.80534 1.82430 Alpha virt. eigenvalues -- 1.84304 1.86696 1.87267 1.88379 1.89882 Alpha virt. eigenvalues -- 1.91681 1.93550 1.98010 1.99903 2.02062 Alpha virt. eigenvalues -- 2.02911 2.07605 2.09214 2.12036 2.14083 Alpha virt. eigenvalues -- 2.16142 2.18102 2.19694 2.21548 2.22851 Alpha virt. eigenvalues -- 2.23693 2.25755 2.27150 2.28575 2.30699 Alpha virt. eigenvalues -- 2.32580 2.33662 2.35013 2.37580 2.38637 Alpha virt. eigenvalues -- 2.39610 2.42698 2.43710 2.46525 2.47268 Alpha virt. eigenvalues -- 2.51818 2.56428 2.57194 2.60902 2.64467 Alpha virt. eigenvalues -- 2.70421 2.73796 2.75553 2.76791 2.78108 Alpha virt. eigenvalues -- 2.80015 2.80948 2.81536 2.83486 2.84836 Alpha virt. eigenvalues -- 2.87119 2.90124 2.91215 2.98233 3.03609 Alpha virt. eigenvalues -- 3.12038 3.20664 3.21817 3.23706 3.26830 Alpha virt. eigenvalues -- 3.27634 3.28644 3.29447 3.32910 3.35987 Alpha virt. eigenvalues -- 3.40620 3.41902 3.44031 3.44726 3.47428 Alpha virt. eigenvalues -- 3.49578 3.51082 3.52601 3.54714 3.55480 Alpha virt. eigenvalues -- 3.55917 3.58774 3.60678 3.60848 3.63607 Alpha virt. eigenvalues -- 3.65347 3.65873 3.69917 3.72947 3.73968 Alpha virt. eigenvalues -- 3.80089 3.81737 3.85868 3.90917 3.93750 Alpha virt. eigenvalues -- 4.18904 4.19721 4.21148 4.23257 4.23777 Alpha virt. eigenvalues -- 4.27802 4.31097 4.39682 4.41645 4.42211 Alpha virt. eigenvalues -- 4.46361 5.97235 6.40386 6.43800 6.49433 Alpha virt. eigenvalues -- 9.10147 9.10290 9.23271 9.27055 9.46465 Alpha virt. eigenvalues -- 11.54729 11.66589 11.74045 23.85185 23.89538 Alpha virt. eigenvalues -- 23.96530 23.99480 24.01471 24.04336 66.89339 Alpha virt. eigenvalues -- 141.47474 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.761096 0.238866 0.014496 -0.053925 0.042312 -0.024134 2 Si 0.238866 11.528646 0.297756 -0.063288 -0.042854 0.001721 3 C 0.014496 0.297756 5.729016 0.093227 -0.067362 0.012150 4 C -0.053925 -0.063288 0.093227 5.300887 0.125804 -0.032580 5 C 0.042312 -0.042854 -0.067362 0.125804 5.382612 0.399076 6 H -0.024134 0.001721 0.012150 -0.032580 0.399076 0.608649 7 H -0.081827 0.018674 -0.009812 -0.049593 0.463939 -0.040307 8 H -0.008263 0.014350 -0.070039 0.453396 -0.054553 -0.008766 9 H 0.018820 0.003642 -0.018914 0.396450 -0.042652 -0.000702 10 H -0.015258 -0.006587 0.400824 -0.056238 0.020183 -0.000147 11 H 0.000955 -0.034229 0.383673 -0.018261 0.013624 -0.000185 12 F 0.049196 0.290538 0.017309 -0.008237 -0.025332 -0.000070 13 C -0.030180 0.268098 -0.077105 0.070856 -0.017025 -0.001000 14 C 0.043018 -0.112709 -0.003773 0.004089 -0.016658 -0.000150 15 H -0.001460 -0.002832 -0.000621 -0.000457 -0.000477 0.000001 16 H 0.000500 0.007094 0.000733 0.000305 -0.000075 -0.000000 17 H -0.005023 0.000112 -0.002003 -0.000484 0.001948 0.000007 18 H -0.000479 -0.031316 -0.010904 0.001008 0.001533 0.000008 19 H -0.000942 0.001294 0.007421 -0.006271 -0.001808 0.000031 20 H 0.396409 -0.029318 -0.001310 0.014191 -0.015609 -0.001331 21 H 0.373941 -0.010351 -0.014306 0.013287 -0.035385 -0.012359 7 8 9 10 11 12 1 C -0.081827 -0.008263 0.018820 -0.015258 0.000955 0.049196 2 Si 0.018674 0.014350 0.003642 -0.006587 -0.034229 0.290538 3 C -0.009812 -0.070039 -0.018914 0.400824 0.383673 0.017309 4 C -0.049593 0.453396 0.396450 -0.056238 -0.018261 -0.008237 5 C 0.463939 -0.054553 -0.042652 0.020183 0.013624 -0.025332 6 H -0.040307 -0.008766 -0.000702 -0.000147 -0.000185 -0.000070 7 H 0.587996 0.007967 -0.007826 0.000814 -0.000246 -0.000655 8 H 0.007967 0.604621 -0.040329 0.007612 -0.010819 -0.000155 9 H -0.007826 -0.040329 0.604945 -0.011543 -0.000662 -0.000046 10 H 0.000814 0.007612 -0.011543 0.563078 -0.030096 -0.001547 11 H -0.000246 -0.010819 -0.000662 -0.030096 0.575153 0.000668 12 F -0.000655 -0.000155 -0.000046 -0.001547 0.000668 9.253024 13 C 0.000838 -0.001127 -0.001449 -0.001249 0.001462 -0.023366 14 C -0.000697 -0.000127 0.000349 -0.001722 0.002836 -0.020197 15 H 0.000004 0.000003 0.000000 0.000006 0.000005 0.003318 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000235 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000504 18 H 0.000003 0.000057 -0.000001 0.000029 0.001413 -0.003703 19 H 0.000001 0.000171 0.000022 0.000037 0.000431 0.002355 20 H -0.008434 -0.000139 -0.000179 0.000021 0.000007 -0.002597 21 H 0.007515 0.001017 -0.000134 -0.000136 -0.000177 0.000629 13 14 15 16 17 18 1 C -0.030180 0.043018 -0.001460 0.000500 -0.005023 -0.000479 2 Si 0.268098 -0.112709 -0.002832 0.007094 0.000112 -0.031316 3 C -0.077105 -0.003773 -0.000621 0.000733 -0.002003 -0.010904 4 C 0.070856 0.004089 -0.000457 0.000305 -0.000484 0.001008 5 C -0.017025 -0.016658 -0.000477 -0.000075 0.001948 0.001533 6 H -0.001000 -0.000150 0.000001 -0.000000 0.000007 0.000008 7 H 0.000838 -0.000697 0.000004 -0.000000 0.000006 0.000003 8 H -0.001127 -0.000127 0.000003 -0.000001 0.000010 0.000057 9 H -0.001449 0.000349 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001249 -0.001722 0.000006 0.000004 0.000001 0.000029 11 H 0.001462 0.002836 0.000005 -0.000015 0.000015 0.001413 12 F -0.023366 -0.020197 0.003318 -0.000235 -0.000504 -0.003703 13 C 5.537389 0.072976 -0.069578 -0.028677 -0.045701 0.413249 14 C 0.072976 5.339124 0.445149 0.396135 0.415641 -0.026768 15 H -0.069578 0.445149 0.547985 -0.031155 -0.031773 -0.005027 16 H -0.028677 0.396135 -0.031155 0.586897 -0.032734 -0.007509 17 H -0.045701 0.415641 -0.031773 -0.032734 0.577088 0.007486 18 H 0.413249 -0.026768 -0.005027 -0.007509 0.007486 0.572309 19 H 0.378084 -0.039588 0.007423 -0.007748 -0.005963 -0.035221 20 H -0.004156 0.001979 0.000073 0.000009 -0.000203 -0.000100 21 H 0.009792 -0.002959 0.000088 -0.000100 0.000594 -0.000046 19 20 21 1 C -0.000942 0.396409 0.373941 2 Si 0.001294 -0.029318 -0.010351 3 C 0.007421 -0.001310 -0.014306 4 C -0.006271 0.014191 0.013287 5 C -0.001808 -0.015609 -0.035385 6 H 0.000031 -0.001331 -0.012359 7 H 0.000001 -0.008434 0.007515 8 H 0.000171 -0.000139 0.001017 9 H 0.000022 -0.000179 -0.000134 10 H 0.000037 0.000021 -0.000136 11 H 0.000431 0.000007 -0.000177 12 F 0.002355 -0.002597 0.000629 13 C 0.378084 -0.004156 0.009792 14 C -0.039588 0.001979 -0.002959 15 H 0.007423 0.000073 0.000088 16 H -0.007748 0.000009 -0.000100 17 H -0.005963 -0.000203 0.000594 18 H -0.035221 -0.000100 -0.000046 19 H 0.579522 0.000101 -0.000061 20 H 0.000101 0.561069 -0.031814 21 H -0.000061 -0.031814 0.577995 Mulliken charges: 1 1 C -0.718119 2 Si 1.662693 3 C -0.680455 4 C -0.184167 5 C -0.131242 6 H 0.100088 7 H 0.111642 8 H 0.105113 9 H 0.100207 10 H 0.131912 11 H 0.114446 12 F -0.530397 13 C -0.452130 14 C -0.495950 15 H 0.139324 16 H 0.116572 17 H 0.121478 18 H 0.123977 19 H 0.120709 20 H 0.121331 21 H 0.122969 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473819 2 Si 1.662693 3 C -0.434097 4 C 0.021153 5 C 0.080488 12 F -0.530397 13 C -0.207444 14 C -0.118576 APT charges: 1 1 C -0.294251 2 Si 1.581332 3 C -0.291262 4 C 0.115273 5 C 0.120461 6 H -0.059627 7 H -0.039906 8 H -0.044852 9 H -0.054481 10 H -0.019744 11 H -0.002914 12 F -0.695658 13 C -0.276932 14 C 0.091098 15 H -0.007582 16 H -0.046742 17 H -0.015181 18 H -0.026044 19 H -0.013825 20 H -0.008625 21 H -0.010539 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313415 2 Si 1.581332 3 C -0.313920 4 C 0.015940 5 C 0.020928 12 F -0.695658 13 C -0.316801 14 C 0.021594 Electronic spatial extent (au): = 1312.4744 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3873 Y= 0.5037 Z= -1.7665 Tot= 1.8773 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2760 YY= -57.9120 ZZ= -60.6573 XY= 0.3451 XZ= -1.9448 YZ= 1.3243 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3391 YY= 0.7031 ZZ= -2.0422 XY= 0.3451 XZ= -1.9448 YZ= 1.3243 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0827 YYY= -6.4690 ZZZ= 5.0041 XYY= 2.1216 XXY= -3.2737 XXZ= 4.4450 XZZ= -1.2372 YZZ= 2.0583 YYZ= 3.0972 XYZ= 2.4082 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1162.9393 YYYY= -363.3626 ZZZZ= -289.1069 XXXY= -7.4513 XXXZ= 3.9509 YYYX= -6.4040 YYYZ= -8.8997 ZZZX= 2.2947 ZZZY= -3.1264 XXYY= -256.1492 XXZZ= -242.0537 YYZZ= -107.1644 XXYZ= -5.0328 YYXZ= 1.6555 ZZXY= 1.3394 N-N= 4.849660557084D+02 E-N=-2.446281580782D+03 KE= 6.240399774426D+02 Exact polarizability: 108.056 0.782 88.504 -0.632 2.804 80.902 Approx polarizability: 132.827 -0.442 124.770 -0.207 0.457 122.109 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026532 0.000000968 0.000022195 2 14 0.000000349 0.000020353 -0.000042652 3 6 -0.000018721 0.000010213 0.000010452 4 6 -0.000022956 0.000000287 -0.000001446 5 6 -0.000030237 0.000003871 -0.000006090 6 1 -0.000001712 0.000000153 -0.000001587 7 1 -0.000004543 0.000000138 -0.000001033 8 1 -0.000001821 -0.000000479 -0.000000490 9 1 -0.000001569 -0.000000830 -0.000000475 10 1 -0.000000112 0.000003435 0.000002723 11 1 -0.000003206 -0.000001813 0.000002261 12 9 0.000027686 -0.000000947 -0.000041240 13 6 0.000044925 -0.000038482 0.000037192 14 6 0.000028875 0.000010157 -0.000001393 15 1 0.000013881 -0.000005166 -0.000008389 16 1 -0.000007145 0.000013972 -0.000007624 17 1 -0.000003688 -0.000003455 0.000013832 18 1 0.000004473 -0.000001640 0.000011865 19 1 0.000007880 -0.000010609 0.000001430 20 1 -0.000003583 -0.000004164 0.000004890 21 1 -0.000002242 0.000004039 0.000005579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044925 RMS 0.000015487 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 7 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9110780511 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= -0.000007 -0.000017 0.000065 Rot= 1.000000 0.000004 0.000001 -0.000002 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) = -626.034856971 A.U. after 7 cycles NFock= 7 Conv=0.26D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51614679D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.47D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.37D-02 2.40D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.19D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.87D-07 4.56D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.42D-10 1.70D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.28D-13 4.92D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.29D-16 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.50 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. ********************************************************************** Alpha occ. eigenvalues -- -66.10932 -24.64782 -10.17197 -10.17100 -10.16599 Alpha occ. eigenvalues -- -10.16083 -10.15283 -10.15261 -5.27932 -3.64011 Alpha occ. eigenvalues -- -3.63664 -3.63590 -1.16473 -0.80773 -0.76042 Alpha occ. eigenvalues -- -0.71203 -0.65210 -0.62028 -0.57006 -0.51457 Alpha occ. eigenvalues -- -0.47205 -0.46752 -0.44923 -0.44087 -0.43050 Alpha occ. eigenvalues -- -0.41328 -0.40902 -0.39085 -0.37100 -0.36566 Alpha occ. eigenvalues -- -0.35562 -0.35471 -0.34009 -0.33068 -0.28831 Alpha occ. eigenvalues -- -0.28372 Alpha virt. eigenvalues -- -0.00748 0.00509 0.01396 0.01891 0.03326 Alpha virt. eigenvalues -- 0.03653 0.04071 0.05095 0.05548 0.05891 Alpha virt. eigenvalues -- 0.06265 0.07219 0.08217 0.08563 0.08832 Alpha virt. eigenvalues -- 0.09908 0.10348 0.10763 0.11359 0.11571 Alpha virt. eigenvalues -- 0.11921 0.12467 0.12825 0.13472 0.14436 Alpha virt. eigenvalues -- 0.14670 0.15241 0.15683 0.16231 0.16390 Alpha virt. eigenvalues -- 0.17196 0.18157 0.20077 0.20552 0.20807 Alpha virt. eigenvalues -- 0.21162 0.22859 0.22949 0.24351 0.24929 Alpha virt. eigenvalues -- 0.25710 0.26262 0.26760 0.28083 0.29522 Alpha virt. eigenvalues -- 0.30325 0.30512 0.30930 0.32900 0.33452 Alpha virt. eigenvalues -- 0.33971 0.35521 0.36186 0.36940 0.37658 Alpha virt. eigenvalues -- 0.39798 0.41178 0.42069 0.42242 0.43501 Alpha virt. eigenvalues -- 0.44417 0.46189 0.46701 0.47220 0.48900 Alpha virt. eigenvalues -- 0.51193 0.51341 0.52127 0.54716 0.55198 Alpha virt. eigenvalues -- 0.55730 0.57293 0.58146 0.60239 0.60989 Alpha virt. eigenvalues -- 0.62157 0.62988 0.63682 0.63861 0.65071 Alpha virt. eigenvalues -- 0.66336 0.67076 0.67323 0.70545 0.70843 Alpha virt. eigenvalues -- 0.71901 0.72296 0.73403 0.74241 0.75116 Alpha virt. eigenvalues -- 0.75451 0.76401 0.77433 0.80269 0.80927 Alpha virt. eigenvalues -- 0.83216 0.85838 0.86597 0.88241 0.89275 Alpha virt. eigenvalues -- 0.92235 0.94081 0.95525 0.97462 0.98411 Alpha virt. eigenvalues -- 1.03998 1.05337 1.06661 1.08558 1.09036 Alpha virt. eigenvalues -- 1.13119 1.14705 1.15541 1.18231 1.18944 Alpha virt. eigenvalues -- 1.23307 1.23889 1.25446 1.27062 1.28444 Alpha virt. eigenvalues -- 1.29366 1.31077 1.32944 1.35478 1.36877 Alpha virt. eigenvalues -- 1.38138 1.38571 1.39961 1.43543 1.44074 Alpha virt. eigenvalues -- 1.46123 1.47701 1.48683 1.51018 1.52505 Alpha virt. eigenvalues -- 1.57122 1.65111 1.68285 1.69487 1.72967 Alpha virt. eigenvalues -- 1.73785 1.77943 1.80008 1.80545 1.82426 Alpha virt. eigenvalues -- 1.84278 1.86688 1.87284 1.88363 1.89870 Alpha virt. eigenvalues -- 1.91683 1.93574 1.98037 1.99864 2.02073 Alpha virt. eigenvalues -- 2.02906 2.07601 2.09201 2.11968 2.14081 Alpha virt. eigenvalues -- 2.16154 2.18105 2.19673 2.21549 2.22854 Alpha virt. eigenvalues -- 2.23693 2.25748 2.27144 2.28581 2.30686 Alpha virt. eigenvalues -- 2.32579 2.33626 2.35005 2.37579 2.38630 Alpha virt. eigenvalues -- 2.39596 2.42693 2.43689 2.46489 2.47329 Alpha virt. eigenvalues -- 2.51803 2.56399 2.57197 2.60896 2.64471 Alpha virt. eigenvalues -- 2.70406 2.73793 2.75537 2.76762 2.78106 Alpha virt. eigenvalues -- 2.80010 2.80945 2.81549 2.83478 2.84828 Alpha virt. eigenvalues -- 2.87106 2.90116 2.91205 2.98218 3.03592 Alpha virt. eigenvalues -- 3.12022 3.20626 3.21797 3.23707 3.26729 Alpha virt. eigenvalues -- 3.27636 3.28697 3.29470 3.32917 3.35956 Alpha virt. eigenvalues -- 3.40565 3.41866 3.44008 3.44734 3.47392 Alpha virt. eigenvalues -- 3.49554 3.51076 3.52603 3.54727 3.55478 Alpha virt. eigenvalues -- 3.55914 3.58778 3.60681 3.60858 3.63599 Alpha virt. eigenvalues -- 3.65351 3.65852 3.69922 3.72948 3.73945 Alpha virt. eigenvalues -- 3.80083 3.81727 3.85865 3.90936 3.93742 Alpha virt. eigenvalues -- 4.18900 4.19703 4.21141 4.23216 4.23816 Alpha virt. eigenvalues -- 4.27808 4.31091 4.39659 4.41624 4.42210 Alpha virt. eigenvalues -- 4.46358 5.97220 6.40395 6.43813 6.49437 Alpha virt. eigenvalues -- 9.10156 9.10302 9.23269 9.27083 9.46468 Alpha virt. eigenvalues -- 11.54696 11.66531 11.74035 23.85180 23.89527 Alpha virt. eigenvalues -- 23.96521 23.99478 24.01473 24.04315 66.89349 Alpha virt. eigenvalues -- 141.47448 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.761142 0.238608 0.013833 -0.053500 0.042185 -0.024260 2 Si 0.238608 11.529917 0.297679 -0.063246 -0.042791 0.001756 3 C 0.013833 0.297679 5.730183 0.092373 -0.066595 0.012167 4 C -0.053500 -0.063246 0.092373 5.301301 0.124881 -0.032649 5 C 0.042185 -0.042791 -0.066595 0.124881 5.383700 0.399222 6 H -0.024260 0.001756 0.012167 -0.032649 0.399222 0.608631 7 H -0.081678 0.018571 -0.009821 -0.049480 0.463798 -0.040311 8 H -0.008210 0.014270 -0.070011 0.453400 -0.054541 -0.008772 9 H 0.018729 0.003692 -0.018848 0.396377 -0.042589 -0.000696 10 H -0.015230 -0.006593 0.400795 -0.056329 0.020236 -0.000147 11 H 0.000955 -0.034199 0.383718 -0.018237 0.013577 -0.000186 12 F 0.049292 0.290398 0.017301 -0.008141 -0.025409 -0.000070 13 C -0.029932 0.267882 -0.077700 0.071189 -0.017230 -0.000996 14 C 0.043040 -0.112784 -0.003689 0.004162 -0.016891 -0.000153 15 H -0.001432 -0.002870 -0.000621 -0.000458 -0.000458 0.000001 16 H 0.000498 0.007035 0.000724 0.000309 -0.000078 -0.000000 17 H -0.005019 0.000115 -0.002000 -0.000495 0.001977 0.000007 18 H -0.000515 -0.031542 -0.010938 0.001059 0.001523 0.000008 19 H -0.000855 0.001387 0.007573 -0.006394 -0.001729 0.000031 20 H 0.396509 -0.029276 -0.001258 0.014112 -0.015718 -0.001306 21 H 0.374057 -0.010645 -0.014281 0.013468 -0.035511 -0.012377 7 8 9 10 11 12 1 C -0.081678 -0.008210 0.018729 -0.015230 0.000955 0.049292 2 Si 0.018571 0.014270 0.003692 -0.006593 -0.034199 0.290398 3 C -0.009821 -0.070011 -0.018848 0.400795 0.383718 0.017301 4 C -0.049480 0.453400 0.396377 -0.056329 -0.018237 -0.008141 5 C 0.463798 -0.054541 -0.042589 0.020236 0.013577 -0.025409 6 H -0.040311 -0.008772 -0.000696 -0.000147 -0.000186 -0.000070 7 H 0.588033 0.007966 -0.007842 0.000814 -0.000245 -0.000648 8 H 0.007966 0.604622 -0.040334 0.007615 -0.010792 -0.000154 9 H -0.007842 -0.040334 0.604954 -0.011537 -0.000676 -0.000045 10 H 0.000814 0.007615 -0.011537 0.563008 -0.030082 -0.001547 11 H -0.000245 -0.010792 -0.000676 -0.030082 0.575088 0.000670 12 F -0.000648 -0.000154 -0.000045 -0.001547 0.000670 9.253380 13 C 0.000841 -0.001129 -0.001457 -0.001270 0.001473 -0.023640 14 C -0.000688 -0.000117 0.000347 -0.001707 0.002811 -0.020177 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003276 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000234 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000512 18 H 0.000003 0.000057 -0.000001 0.000029 0.001404 -0.003742 19 H 0.000000 0.000171 0.000022 0.000037 0.000435 0.002377 20 H -0.008467 -0.000141 -0.000178 0.000020 0.000007 -0.002604 21 H 0.007510 0.001007 -0.000134 -0.000136 -0.000176 0.000631 13 14 15 16 17 18 1 C -0.029932 0.043040 -0.001432 0.000498 -0.005019 -0.000515 2 Si 0.267882 -0.112784 -0.002870 0.007035 0.000115 -0.031542 3 C -0.077700 -0.003689 -0.000621 0.000724 -0.002000 -0.010938 4 C 0.071189 0.004162 -0.000458 0.000309 -0.000495 0.001059 5 C -0.017230 -0.016891 -0.000458 -0.000078 0.001977 0.001523 6 H -0.000996 -0.000153 0.000001 -0.000000 0.000007 0.000008 7 H 0.000841 -0.000688 0.000003 -0.000000 0.000006 0.000003 8 H -0.001129 -0.000117 0.000003 -0.000001 0.000010 0.000057 9 H -0.001457 0.000347 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001270 -0.001707 0.000006 0.000004 0.000001 0.000029 11 H 0.001473 0.002811 0.000005 -0.000015 0.000015 0.001404 12 F -0.023640 -0.020177 0.003276 -0.000234 -0.000512 -0.003742 13 C 5.538433 0.072600 -0.069077 -0.028867 -0.045881 0.413562 14 C 0.072600 5.339734 0.444771 0.396420 0.415637 -0.026768 15 H -0.069077 0.444771 0.547961 -0.031155 -0.031748 -0.005163 16 H -0.028867 0.396420 -0.031155 0.586907 -0.032769 -0.007367 17 H -0.045881 0.415637 -0.031748 -0.032769 0.577193 0.007490 18 H 0.413562 -0.026768 -0.005163 -0.007367 0.007490 0.572188 19 H 0.377713 -0.039678 0.007424 -0.007901 -0.005805 -0.035206 20 H -0.004190 0.001964 0.000072 0.000009 -0.000203 -0.000100 21 H 0.009852 -0.002870 0.000085 -0.000100 0.000593 -0.000046 19 20 21 1 C -0.000855 0.396509 0.374057 2 Si 0.001387 -0.029276 -0.010645 3 C 0.007573 -0.001258 -0.014281 4 C -0.006394 0.014112 0.013468 5 C -0.001729 -0.015718 -0.035511 6 H 0.000031 -0.001306 -0.012377 7 H 0.000000 -0.008467 0.007510 8 H 0.000171 -0.000141 0.001007 9 H 0.000022 -0.000178 -0.000134 10 H 0.000037 0.000020 -0.000136 11 H 0.000435 0.000007 -0.000176 12 F 0.002377 -0.002604 0.000631 13 C 0.377713 -0.004190 0.009852 14 C -0.039678 0.001964 -0.002870 15 H 0.007424 0.000072 0.000085 16 H -0.007901 0.000009 -0.000100 17 H -0.005805 -0.000203 0.000593 18 H -0.035206 -0.000100 -0.000046 19 H 0.579732 0.000099 -0.000072 20 H 0.000099 0.561044 -0.031816 21 H -0.000072 -0.031816 0.577969 Mulliken charges: 1 1 C -0.718217 2 Si 1.662638 3 C -0.680583 4 C -0.183700 5 C -0.131556 6 H 0.100099 7 H 0.111634 8 H 0.105080 9 H 0.100217 10 H 0.132014 11 H 0.114453 12 F -0.530402 13 C -0.452176 14 C -0.495963 15 H 0.139374 16 H 0.116582 17 H 0.121389 18 H 0.124065 19 H 0.120638 20 H 0.121421 21 H 0.122994 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473802 2 Si 1.662638 3 C -0.434117 4 C 0.021597 5 C 0.080177 12 F -0.530402 13 C -0.207473 14 C -0.118618 APT charges: 1 1 C -0.294094 2 Si 1.580986 3 C -0.291113 4 C 0.115256 5 C 0.120464 6 H -0.059596 7 H -0.039946 8 H -0.044853 9 H -0.054483 10 H -0.019807 11 H -0.002916 12 F -0.695642 13 C -0.276696 14 C 0.091187 15 H -0.007695 16 H -0.046765 17 H -0.015161 18 H -0.026091 19 H -0.013850 20 H -0.008700 21 H -0.010485 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313279 2 Si 1.580986 3 C -0.313836 4 C 0.015920 5 C 0.020922 12 F -0.695642 13 C -0.316637 14 C 0.021566 Electronic spatial extent (au): = 1313.0320 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3882 Y= 0.5049 Z= -1.7673 Tot= 1.8786 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2721 YY= -57.9133 ZZ= -60.6555 XY= 0.3448 XZ= -1.9467 YZ= 1.3247 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3415 YY= 0.7004 ZZ= -2.0419 XY= 0.3448 XZ= -1.9467 YZ= 1.3247 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0947 YYY= -6.4660 ZZZ= 4.9816 XYY= 2.1190 XXY= -3.2675 XXZ= 4.4395 XZZ= -1.2319 YZZ= 2.0572 YYZ= 3.0937 XYZ= 2.4024 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.9181 YYYY= -363.4161 ZZZZ= -288.8475 XXXY= -7.3449 XXXZ= 3.9808 YYYX= -6.3453 YYYZ= -8.9343 ZZZX= 2.2441 ZZZY= -3.1622 XXYY= -256.3327 XXZZ= -242.1410 YYZZ= -107.1470 XXYZ= -5.0817 YYXZ= 1.6854 ZZXY= 1.3770 N-N= 4.849110780511D+02 E-N=-2.446171257390D+03 KE= 6.240388575986D+02 Exact polarizability: 108.096 0.776 88.516 -0.634 2.808 80.898 Approx polarizability: 132.869 -0.449 124.784 -0.212 0.465 122.095 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026284 -0.000000878 -0.000021485 2 14 -0.000000147 -0.000020716 0.000042162 3 6 0.000019202 -0.000010974 -0.000011594 4 6 0.000023174 -0.000000834 0.000000856 5 6 0.000029786 -0.000004858 0.000006205 6 1 0.000001147 -0.000001280 0.000002126 7 1 0.000004132 -0.000001865 0.000000832 8 1 0.000002101 0.000000655 0.000000115 9 1 0.000001962 -0.000000056 -0.000000587 10 1 0.000000870 -0.000004141 -0.000004571 11 1 0.000004085 0.000002343 -0.000003349 12 9 -0.000027788 0.000000063 0.000040820 13 6 -0.000044464 0.000037979 -0.000039322 14 6 -0.000024473 -0.000006235 0.000003121 15 1 -0.000015310 0.000008015 0.000003355 16 1 0.000001357 -0.000011260 0.000013213 17 1 0.000005728 -0.000000785 -0.000011959 18 1 -0.000004640 0.000004733 -0.000012328 19 1 -0.000007038 0.000011500 0.000000694 20 1 0.000002567 0.000002898 -0.000004295 21 1 0.000001464 -0.000004304 -0.000004009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044464 RMS 0.000015364 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 7 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9405410580 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.19D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= -0.000009 0.000013 -0.000035 Rot= 1.000000 0.000023 0.000000 -0.000001 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) = -626.034856895 A.U. after 7 cycles NFock= 7 Conv=0.35D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51732943D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.48D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.89D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.37D-02 2.40D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.18D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.87D-07 4.56D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.43D-10 1.70D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.28D-13 4.96D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.29D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.50 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. ********************************************************************** Alpha occ. eigenvalues -- -66.10932 -24.64790 -10.17198 -10.17101 -10.16597 Alpha occ. eigenvalues -- -10.16079 -10.15285 -10.15260 -5.27933 -3.64012 Alpha occ. eigenvalues -- -3.63664 -3.63591 -1.16480 -0.80781 -0.76042 Alpha occ. eigenvalues -- -0.71202 -0.65208 -0.62025 -0.57013 -0.51461 Alpha occ. eigenvalues -- -0.47212 -0.46749 -0.44923 -0.44091 -0.43051 Alpha occ. eigenvalues -- -0.41332 -0.40905 -0.39086 -0.37102 -0.36563 Alpha occ. eigenvalues -- -0.35562 -0.35475 -0.34007 -0.33078 -0.28829 Alpha occ. eigenvalues -- -0.28370 Alpha virt. eigenvalues -- -0.00749 0.00509 0.01397 0.01889 0.03325 Alpha virt. eigenvalues -- 0.03659 0.04071 0.05092 0.05549 0.05896 Alpha virt. eigenvalues -- 0.06266 0.07217 0.08215 0.08565 0.08833 Alpha virt. eigenvalues -- 0.09913 0.10344 0.10764 0.11362 0.11569 Alpha virt. eigenvalues -- 0.11922 0.12466 0.12819 0.13470 0.14442 Alpha virt. eigenvalues -- 0.14669 0.15242 0.15689 0.16231 0.16394 Alpha virt. eigenvalues -- 0.17198 0.18169 0.20073 0.20548 0.20802 Alpha virt. eigenvalues -- 0.21159 0.22850 0.22944 0.24346 0.24929 Alpha virt. eigenvalues -- 0.25708 0.26258 0.26759 0.28068 0.29529 Alpha virt. eigenvalues -- 0.30317 0.30509 0.30935 0.32897 0.33459 Alpha virt. eigenvalues -- 0.33973 0.35529 0.36194 0.36942 0.37661 Alpha virt. eigenvalues -- 0.39792 0.41182 0.42061 0.42229 0.43498 Alpha virt. eigenvalues -- 0.44419 0.46187 0.46710 0.47214 0.48904 Alpha virt. eigenvalues -- 0.51210 0.51344 0.52147 0.54724 0.55194 Alpha virt. eigenvalues -- 0.55734 0.57298 0.58163 0.60253 0.60992 Alpha virt. eigenvalues -- 0.62155 0.62997 0.63675 0.63863 0.65063 Alpha virt. eigenvalues -- 0.66342 0.67070 0.67323 0.70553 0.70854 Alpha virt. eigenvalues -- 0.71901 0.72292 0.73417 0.74247 0.75117 Alpha virt. eigenvalues -- 0.75449 0.76406 0.77444 0.80259 0.80927 Alpha virt. eigenvalues -- 0.83211 0.85837 0.86590 0.88241 0.89267 Alpha virt. eigenvalues -- 0.92228 0.94067 0.95508 0.97448 0.98405 Alpha virt. eigenvalues -- 1.04040 1.05347 1.06684 1.08567 1.09054 Alpha virt. eigenvalues -- 1.13139 1.14705 1.15542 1.18220 1.18963 Alpha virt. eigenvalues -- 1.23316 1.23895 1.25449 1.27057 1.28459 Alpha virt. eigenvalues -- 1.29367 1.31078 1.32927 1.35456 1.36863 Alpha virt. eigenvalues -- 1.38124 1.38592 1.39942 1.43535 1.44087 Alpha virt. eigenvalues -- 1.46126 1.47679 1.48670 1.51033 1.52498 Alpha virt. eigenvalues -- 1.57131 1.65120 1.68314 1.69494 1.72969 Alpha virt. eigenvalues -- 1.73786 1.77949 1.80029 1.80531 1.82403 Alpha virt. eigenvalues -- 1.84291 1.86696 1.87282 1.88399 1.89877 Alpha virt. eigenvalues -- 1.91703 1.93572 1.98035 1.99884 2.02081 Alpha virt. eigenvalues -- 2.02905 2.07612 2.09218 2.12006 2.14087 Alpha virt. eigenvalues -- 2.16154 2.18114 2.19681 2.21544 2.22859 Alpha virt. eigenvalues -- 2.23693 2.25790 2.27139 2.28580 2.30667 Alpha virt. eigenvalues -- 2.32577 2.33634 2.35020 2.37575 2.38635 Alpha virt. eigenvalues -- 2.39609 2.42715 2.43679 2.46529 2.47303 Alpha virt. eigenvalues -- 2.51822 2.56441 2.57146 2.60920 2.64472 Alpha virt. eigenvalues -- 2.70407 2.73789 2.75539 2.76767 2.78105 Alpha virt. eigenvalues -- 2.80019 2.80956 2.81547 2.83481 2.84840 Alpha virt. eigenvalues -- 2.87118 2.90137 2.91222 2.98229 3.03592 Alpha virt. eigenvalues -- 3.12035 3.20639 3.21846 3.23711 3.26834 Alpha virt. eigenvalues -- 3.27643 3.28686 3.29501 3.32936 3.35985 Alpha virt. eigenvalues -- 3.40595 3.41917 3.44028 3.44746 3.47449 Alpha virt. eigenvalues -- 3.49576 3.51062 3.52592 3.54682 3.55476 Alpha virt. eigenvalues -- 3.55903 3.58748 3.60654 3.60855 3.63614 Alpha virt. eigenvalues -- 3.65368 3.65844 3.69895 3.72926 3.73916 Alpha virt. eigenvalues -- 3.80098 3.81704 3.85878 3.90911 3.93747 Alpha virt. eigenvalues -- 4.18927 4.19718 4.21155 4.23237 4.23799 Alpha virt. eigenvalues -- 4.27762 4.31055 4.39691 4.41639 4.42231 Alpha virt. eigenvalues -- 4.46355 5.97226 6.40388 6.43802 6.49429 Alpha virt. eigenvalues -- 9.10149 9.10291 9.23252 9.27064 9.46460 Alpha virt. eigenvalues -- 11.54698 11.66543 11.74067 23.85181 23.89533 Alpha virt. eigenvalues -- 23.96529 23.99462 24.01473 24.04354 66.89341 Alpha virt. eigenvalues -- 141.47455 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.760774 0.239065 0.014331 -0.053908 0.042453 -0.024129 2 Si 0.239065 11.529148 0.297886 -0.063308 -0.042687 0.001743 3 C 0.014331 0.297886 5.729530 0.092881 -0.067595 0.012205 4 C -0.053908 -0.063308 0.092881 5.300842 0.125680 -0.032664 5 C 0.042453 -0.042687 -0.067595 0.125680 5.382826 0.399128 6 H -0.024129 0.001743 0.012205 -0.032664 0.399128 0.608561 7 H -0.081850 0.018633 -0.009866 -0.049510 0.463988 -0.040308 8 H -0.008294 0.014337 -0.070064 0.453432 -0.054473 -0.008729 9 H 0.018859 0.003646 -0.018778 0.396359 -0.042714 -0.000721 10 H -0.015259 -0.006577 0.400824 -0.056316 0.020209 -0.000146 11 H 0.000972 -0.034261 0.383671 -0.018226 0.013654 -0.000186 12 F 0.049180 0.290507 0.017246 -0.008156 -0.025332 -0.000069 13 C -0.030388 0.268251 -0.077083 0.071037 -0.017026 -0.001000 14 C 0.043268 -0.113033 -0.003708 0.004141 -0.016828 -0.000152 15 H -0.001444 -0.002845 -0.000619 -0.000460 -0.000468 0.000001 16 H 0.000490 0.007070 0.000729 0.000306 -0.000074 -0.000000 17 H -0.004988 0.000078 -0.002004 -0.000485 0.001959 0.000007 18 H -0.000476 -0.031498 -0.010923 0.001038 0.001533 0.000008 19 H -0.000925 0.001401 0.007503 -0.006355 -0.001769 0.000031 20 H 0.396247 -0.029248 -0.001280 0.014193 -0.015577 -0.001357 21 H 0.374252 -0.010513 -0.014353 0.013441 -0.035704 -0.012329 7 8 9 10 11 12 1 C -0.081850 -0.008294 0.018859 -0.015259 0.000972 0.049180 2 Si 0.018633 0.014337 0.003646 -0.006577 -0.034261 0.290507 3 C -0.009866 -0.070064 -0.018778 0.400824 0.383671 0.017246 4 C -0.049510 0.453432 0.396359 -0.056316 -0.018226 -0.008156 5 C 0.463988 -0.054473 -0.042714 0.020209 0.013654 -0.025332 6 H -0.040308 -0.008729 -0.000721 -0.000146 -0.000186 -0.000069 7 H 0.587885 0.007961 -0.007791 0.000812 -0.000244 -0.000656 8 H 0.007961 0.604523 -0.040328 0.007613 -0.010767 -0.000154 9 H -0.007791 -0.040328 0.604909 -0.011526 -0.000689 -0.000046 10 H 0.000812 0.007613 -0.011526 0.563010 -0.030061 -0.001551 11 H -0.000244 -0.010767 -0.000689 -0.030061 0.575058 0.000670 12 F -0.000656 -0.000154 -0.000046 -0.001551 0.000670 9.252971 13 C 0.000834 -0.001152 -0.001448 -0.001284 0.001454 -0.023481 14 C -0.000688 -0.000121 0.000347 -0.001715 0.002829 -0.020214 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003300 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000235 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000507 18 H 0.000003 0.000057 -0.000001 0.000029 0.001408 -0.003727 19 H 0.000001 0.000172 0.000022 0.000037 0.000432 0.002373 20 H -0.008384 -0.000136 -0.000179 0.000020 0.000007 -0.002579 21 H 0.007514 0.001010 -0.000132 -0.000137 -0.000178 0.000623 13 14 15 16 17 18 1 C -0.030388 0.043268 -0.001444 0.000490 -0.004988 -0.000476 2 Si 0.268251 -0.113033 -0.002845 0.007070 0.000078 -0.031498 3 C -0.077083 -0.003708 -0.000619 0.000729 -0.002004 -0.010923 4 C 0.071037 0.004141 -0.000460 0.000306 -0.000485 0.001038 5 C -0.017026 -0.016828 -0.000468 -0.000074 0.001959 0.001533 6 H -0.001000 -0.000152 0.000001 -0.000000 0.000007 0.000008 7 H 0.000834 -0.000688 0.000003 -0.000000 0.000006 0.000003 8 H -0.001152 -0.000121 0.000003 -0.000001 0.000010 0.000057 9 H -0.001448 0.000347 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001284 -0.001715 0.000006 0.000004 0.000001 0.000029 11 H 0.001454 0.002829 0.000005 -0.000015 0.000015 0.001408 12 F -0.023481 -0.020214 0.003300 -0.000235 -0.000507 -0.003727 13 C 5.537490 0.072791 -0.069275 -0.028762 -0.045832 0.413415 14 C 0.072791 5.339681 0.444895 0.396273 0.415676 -0.026736 15 H -0.069275 0.444895 0.547994 -0.031156 -0.031762 -0.005103 16 H -0.028762 0.396273 -0.031156 0.586915 -0.032756 -0.007434 17 H -0.045832 0.415676 -0.031762 -0.032756 0.577151 0.007489 18 H 0.413415 -0.026736 -0.005103 -0.007434 0.007489 0.572255 19 H 0.377946 -0.039717 0.007425 -0.007835 -0.005874 -0.035215 20 H -0.004118 0.001937 0.000073 0.000009 -0.000203 -0.000100 21 H 0.009755 -0.002869 0.000086 -0.000100 0.000587 -0.000046 19 20 21 1 C -0.000925 0.396247 0.374252 2 Si 0.001401 -0.029248 -0.010513 3 C 0.007503 -0.001280 -0.014353 4 C -0.006355 0.014193 0.013441 5 C -0.001769 -0.015577 -0.035704 6 H 0.000031 -0.001357 -0.012329 7 H 0.000001 -0.008384 0.007514 8 H 0.000172 -0.000136 0.001010 9 H 0.000022 -0.000179 -0.000132 10 H 0.000037 0.000020 -0.000137 11 H 0.000432 0.000007 -0.000178 12 F 0.002373 -0.002579 0.000623 13 C 0.377946 -0.004118 0.009755 14 C -0.039717 0.001937 -0.002869 15 H 0.007425 0.000073 0.000086 16 H -0.007835 0.000009 -0.000100 17 H -0.005874 -0.000203 0.000587 18 H -0.035215 -0.000100 -0.000046 19 H 0.579654 0.000100 -0.000062 20 H 0.000100 0.560993 -0.031772 21 H -0.000062 -0.031772 0.577803 Mulliken charges: 1 1 C -0.718228 2 Si 1.662206 3 C -0.680532 4 C -0.183962 5 C -0.131182 6 H 0.100106 7 H 0.111658 8 H 0.105099 9 H 0.100212 10 H 0.132005 11 H 0.114453 12 F -0.530163 13 C -0.452124 14 C -0.496057 15 H 0.139341 16 H 0.116574 17 H 0.121431 18 H 0.124023 19 H 0.120658 20 H 0.121355 21 H 0.123125 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473748 2 Si 1.662206 3 C -0.434073 4 C 0.021349 5 C 0.080582 12 F -0.530163 13 C -0.207442 14 C -0.118710 APT charges: 1 1 C -0.294052 2 Si 1.581134 3 C -0.291061 4 C 0.115192 5 C 0.120309 6 H -0.059624 7 H -0.039855 8 H -0.044812 9 H -0.054482 10 H -0.019802 11 H -0.002927 12 F -0.695697 13 C -0.276791 14 C 0.091212 15 H -0.007662 16 H -0.046760 17 H -0.015187 18 H -0.026090 19 H -0.013857 20 H -0.008632 21 H -0.010554 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313238 2 Si 1.581134 3 C -0.313790 4 C 0.015897 5 C 0.020830 12 F -0.695697 13 C -0.316737 14 C 0.021602 Electronic spatial extent (au): = 1312.7722 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3892 Y= 0.5060 Z= -1.7657 Tot= 1.8776 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2753 YY= -57.9142 ZZ= -60.6567 XY= 0.3453 XZ= -1.9457 YZ= 1.3265 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3401 YY= 0.7012 ZZ= -2.0413 XY= 0.3453 XZ= -1.9457 YZ= 1.3265 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0839 YYY= -6.4673 ZZZ= 4.9974 XYY= 2.1178 XXY= -3.2697 XXZ= 4.4413 XZZ= -1.2324 YZZ= 2.0564 YYZ= 3.0990 XYZ= 2.4054 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.4918 YYYY= -363.3386 ZZZZ= -288.9682 XXXY= -7.3859 XXXZ= 3.9619 YYYX= -6.3556 YYYZ= -8.8133 ZZZX= 2.2411 ZZZY= -3.0881 XXYY= -256.2429 XXZZ= -242.1104 YYZZ= -107.1491 XXYZ= -5.0254 YYXZ= 1.6611 ZZXY= 1.3745 N-N= 4.849405410580D+02 E-N=-2.446229494708D+03 KE= 6.240393264446D+02 Exact polarizability: 108.079 0.776 88.511 -0.631 2.796 80.899 Approx polarizability: 132.854 -0.451 124.784 -0.206 0.448 122.106 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027504 -0.000011475 0.000069778 2 14 0.000011513 -0.000029567 -0.000050057 3 6 0.000015991 -0.000020341 -0.000021130 4 6 -0.000015214 -0.000030264 0.000033263 5 6 0.000013713 0.000031282 -0.000034750 6 1 0.000006615 0.000002086 -0.000011263 7 1 -0.000006353 0.000009660 -0.000004282 8 1 -0.000008396 -0.000007089 0.000000863 9 1 0.000000018 -0.000003171 0.000010456 10 1 0.000005115 -0.000006006 -0.000004419 11 1 0.000001412 0.000002333 -0.000005339 12 9 -0.000048819 0.000068072 0.000008597 13 6 0.000004352 -0.000003593 -0.000024282 14 6 -0.000010459 -0.000000406 0.000002873 15 1 -0.000003524 0.000000726 0.000001413 16 1 0.000000741 0.000000933 0.000002974 17 1 -0.000001477 0.000000312 -0.000000205 18 1 0.000001263 0.000000521 -0.000003891 19 1 0.000000403 0.000001959 -0.000001542 20 1 -0.000001177 -0.000014760 0.000013550 21 1 0.000006781 0.000008786 0.000017392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069778 RMS 0.000019684 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 8 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9365831355 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= 0.000009 -0.000013 0.000035 Rot= 1.000000 -0.000023 -0.000000 0.000001 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) = -626.034856905 A.U. after 7 cycles NFock= 7 Conv=0.36D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51606947D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.47D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.36D-02 2.39D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.20D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.87D-07 4.57D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.42D-10 1.70D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.27D-13 4.90D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.28D-16 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.49 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. ********************************************************************** Alpha occ. eigenvalues -- -66.10928 -24.64784 -10.17197 -10.17098 -10.16599 Alpha occ. eigenvalues -- -10.16083 -10.15275 -10.15261 -5.27929 -3.64008 Alpha occ. eigenvalues -- -3.63660 -3.63587 -1.16475 -0.80767 -0.76045 Alpha occ. eigenvalues -- -0.71204 -0.65212 -0.62028 -0.57000 -0.51459 Alpha occ. eigenvalues -- -0.47201 -0.46753 -0.44925 -0.44090 -0.43054 Alpha occ. eigenvalues -- -0.41328 -0.40903 -0.39087 -0.37099 -0.36566 Alpha occ. eigenvalues -- -0.35564 -0.35470 -0.34010 -0.33060 -0.28826 Alpha occ. eigenvalues -- -0.28375 Alpha virt. eigenvalues -- -0.00749 0.00509 0.01397 0.01892 0.03327 Alpha virt. eigenvalues -- 0.03654 0.04073 0.05095 0.05546 0.05893 Alpha virt. eigenvalues -- 0.06266 0.07218 0.08214 0.08562 0.08833 Alpha virt. eigenvalues -- 0.09910 0.10349 0.10758 0.11363 0.11570 Alpha virt. eigenvalues -- 0.11924 0.12471 0.12827 0.13475 0.14434 Alpha virt. eigenvalues -- 0.14675 0.15238 0.15683 0.16232 0.16395 Alpha virt. eigenvalues -- 0.17197 0.18166 0.20087 0.20546 0.20810 Alpha virt. eigenvalues -- 0.21162 0.22860 0.22939 0.24356 0.24932 Alpha virt. eigenvalues -- 0.25708 0.26266 0.26759 0.28095 0.29520 Alpha virt. eigenvalues -- 0.30326 0.30518 0.30921 0.32901 0.33447 Alpha virt. eigenvalues -- 0.33965 0.35524 0.36189 0.36942 0.37655 Alpha virt. eigenvalues -- 0.39801 0.41172 0.42061 0.42240 0.43504 Alpha virt. eigenvalues -- 0.44432 0.46190 0.46709 0.47217 0.48902 Alpha virt. eigenvalues -- 0.51194 0.51346 0.52117 0.54718 0.55184 Alpha virt. eigenvalues -- 0.55716 0.57293 0.58139 0.60226 0.60990 Alpha virt. eigenvalues -- 0.62150 0.62997 0.63688 0.63859 0.65084 Alpha virt. eigenvalues -- 0.66346 0.67082 0.67317 0.70547 0.70840 Alpha virt. eigenvalues -- 0.71900 0.72303 0.73412 0.74239 0.75118 Alpha virt. eigenvalues -- 0.75437 0.76408 0.77446 0.80268 0.80938 Alpha virt. eigenvalues -- 0.83231 0.85849 0.86584 0.88217 0.89278 Alpha virt. eigenvalues -- 0.92254 0.94076 0.95562 0.97483 0.98443 Alpha virt. eigenvalues -- 1.03979 1.05332 1.06650 1.08560 1.09027 Alpha virt. eigenvalues -- 1.13109 1.14732 1.15512 1.18236 1.18936 Alpha virt. eigenvalues -- 1.23320 1.23887 1.25445 1.27065 1.28423 Alpha virt. eigenvalues -- 1.29369 1.31075 1.32967 1.35497 1.36889 Alpha virt. eigenvalues -- 1.38153 1.38559 1.39972 1.43578 1.44079 Alpha virt. eigenvalues -- 1.46140 1.47690 1.48685 1.51037 1.52519 Alpha virt. eigenvalues -- 1.57119 1.65101 1.68270 1.69471 1.72959 Alpha virt. eigenvalues -- 1.73779 1.77955 1.80020 1.80548 1.82453 Alpha virt. eigenvalues -- 1.84291 1.86688 1.87270 1.88343 1.89875 Alpha virt. eigenvalues -- 1.91661 1.93553 1.98012 1.99883 2.02054 Alpha virt. eigenvalues -- 2.02912 2.07594 2.09197 2.11999 2.14077 Alpha virt. eigenvalues -- 2.16143 2.18093 2.19687 2.21553 2.22846 Alpha virt. eigenvalues -- 2.23694 2.25713 2.27155 2.28576 2.30718 Alpha virt. eigenvalues -- 2.32584 2.33654 2.34997 2.37585 2.38632 Alpha virt. eigenvalues -- 2.39597 2.42676 2.43720 2.46485 2.47295 Alpha virt. eigenvalues -- 2.51799 2.56383 2.57249 2.60879 2.64465 Alpha virt. eigenvalues -- 2.70420 2.73800 2.75551 2.76786 2.78109 Alpha virt. eigenvalues -- 2.80005 2.80938 2.81538 2.83483 2.84824 Alpha virt. eigenvalues -- 2.87106 2.90103 2.91198 2.98222 3.03609 Alpha virt. eigenvalues -- 3.12025 3.20652 3.21767 3.23702 3.26725 Alpha virt. eigenvalues -- 3.27627 3.28656 3.29416 3.32892 3.35959 Alpha virt. eigenvalues -- 3.40588 3.41851 3.44011 3.44714 3.47371 Alpha virt. eigenvalues -- 3.49556 3.51095 3.52611 3.54757 3.55482 Alpha virt. eigenvalues -- 3.55930 3.58805 3.60705 3.60852 3.63592 Alpha virt. eigenvalues -- 3.65329 3.65880 3.69945 3.72969 3.73998 Alpha virt. eigenvalues -- 3.80074 3.81761 3.85856 3.90942 3.93745 Alpha virt. eigenvalues -- 4.18876 4.19708 4.21134 4.23239 4.23794 Alpha virt. eigenvalues -- 4.27848 4.31133 4.39650 4.41631 4.42189 Alpha virt. eigenvalues -- 4.46364 5.97230 6.40393 6.43811 6.49441 Alpha virt. eigenvalues -- 9.10154 9.10301 9.23288 9.27074 9.46472 Alpha virt. eigenvalues -- 11.54728 11.66577 11.74013 23.85184 23.89533 Alpha virt. eigenvalues -- 23.96522 23.99495 24.01473 24.04296 66.89348 Alpha virt. eigenvalues -- 141.47466 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.761490 0.238401 0.013987 -0.053506 0.042025 -0.024265 2 Si 0.238401 11.529416 0.297551 -0.063227 -0.042954 0.001733 3 C 0.013987 0.297551 5.729679 0.092718 -0.066362 0.012111 4 C -0.053506 -0.063227 0.092718 5.301345 0.125003 -0.032565 5 C 0.042025 -0.042954 -0.066362 0.125003 5.383501 0.399170 6 H -0.024265 0.001733 0.012111 -0.032565 0.399170 0.608718 7 H -0.081654 0.018612 -0.009767 -0.049564 0.463748 -0.040309 8 H -0.008180 0.014285 -0.069986 0.453363 -0.054621 -0.008809 9 H 0.018690 0.003688 -0.018985 0.396469 -0.042528 -0.000677 10 H -0.015229 -0.006603 0.400795 -0.056251 0.020209 -0.000148 11 H 0.000939 -0.034166 0.383720 -0.018273 0.013547 -0.000185 12 F 0.049307 0.290429 0.017363 -0.008221 -0.025410 -0.000070 13 C -0.029719 0.267727 -0.077722 0.071006 -0.017228 -0.000995 14 C 0.042794 -0.112459 -0.003755 0.004110 -0.016722 -0.000151 15 H -0.001448 -0.002858 -0.000623 -0.000455 -0.000467 0.000001 16 H 0.000509 0.007059 0.000729 0.000307 -0.000079 -0.000000 17 H -0.005055 0.000149 -0.001999 -0.000494 0.001966 0.000007 18 H -0.000518 -0.031360 -0.010919 0.001029 0.001523 0.000008 19 H -0.000871 0.001279 0.007491 -0.006310 -0.001768 0.000031 20 H 0.396671 -0.029346 -0.001288 0.014110 -0.015750 -0.001280 21 H 0.373747 -0.010483 -0.014233 0.013313 -0.035193 -0.012407 7 8 9 10 11 12 1 C -0.081654 -0.008180 0.018690 -0.015229 0.000939 0.049307 2 Si 0.018612 0.014285 0.003688 -0.006603 -0.034166 0.290429 3 C -0.009767 -0.069986 -0.018985 0.400795 0.383720 0.017363 4 C -0.049564 0.453363 0.396469 -0.056251 -0.018273 -0.008221 5 C 0.463748 -0.054621 -0.042528 0.020209 0.013547 -0.025410 6 H -0.040309 -0.008809 -0.000677 -0.000148 -0.000185 -0.000070 7 H 0.588145 0.007972 -0.007876 0.000816 -0.000247 -0.000647 8 H 0.007972 0.604721 -0.040335 0.007614 -0.010845 -0.000155 9 H -0.007876 -0.040335 0.604990 -0.011553 -0.000649 -0.000045 10 H 0.000816 0.007614 -0.011553 0.563075 -0.030117 -0.001542 11 H -0.000247 -0.010845 -0.000649 -0.030117 0.575184 0.000668 12 F -0.000647 -0.000155 -0.000045 -0.001542 0.000668 9.253433 13 C 0.000845 -0.001105 -0.001459 -0.001234 0.001481 -0.023523 14 C -0.000697 -0.000122 0.000349 -0.001714 0.002818 -0.020159 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003294 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000234 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000510 18 H 0.000003 0.000057 -0.000001 0.000029 0.001409 -0.003719 19 H 0.000000 0.000170 0.000022 0.000038 0.000434 0.002360 20 H -0.008517 -0.000143 -0.000177 0.000020 0.000007 -0.002622 21 H 0.007511 0.001014 -0.000135 -0.000135 -0.000175 0.000637 13 14 15 16 17 18 1 C -0.029719 0.042794 -0.001448 0.000509 -0.005055 -0.000518 2 Si 0.267727 -0.112459 -0.002858 0.007059 0.000149 -0.031360 3 C -0.077722 -0.003755 -0.000623 0.000729 -0.001999 -0.010919 4 C 0.071006 0.004110 -0.000455 0.000307 -0.000494 0.001029 5 C -0.017228 -0.016722 -0.000467 -0.000079 0.001966 0.001523 6 H -0.000995 -0.000151 0.000001 -0.000000 0.000007 0.000008 7 H 0.000845 -0.000697 0.000003 -0.000000 0.000006 0.000003 8 H -0.001105 -0.000122 0.000003 -0.000001 0.000010 0.000057 9 H -0.001459 0.000349 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001234 -0.001714 0.000006 0.000004 0.000001 0.000029 11 H 0.001481 0.002818 0.000005 -0.000015 0.000015 0.001409 12 F -0.023523 -0.020159 0.003294 -0.000234 -0.000510 -0.003719 13 C 5.538323 0.072790 -0.069379 -0.028782 -0.045748 0.413397 14 C 0.072790 5.339164 0.445026 0.396284 0.415602 -0.026799 15 H -0.069379 0.445026 0.547952 -0.031154 -0.031759 -0.005086 16 H -0.028782 0.396284 -0.031154 0.586889 -0.032747 -0.007443 17 H -0.045748 0.415602 -0.031759 -0.032747 0.577129 0.007488 18 H 0.413397 -0.026799 -0.005086 -0.007443 0.007488 0.572242 19 H 0.377853 -0.039548 0.007422 -0.007814 -0.005893 -0.035212 20 H -0.004230 0.002006 0.000072 0.000009 -0.000203 -0.000100 21 H 0.009889 -0.002961 0.000087 -0.000100 0.000600 -0.000046 19 20 21 1 C -0.000871 0.396671 0.373747 2 Si 0.001279 -0.029346 -0.010483 3 C 0.007491 -0.001288 -0.014233 4 C -0.006310 0.014110 0.013313 5 C -0.001768 -0.015750 -0.035193 6 H 0.000031 -0.001280 -0.012407 7 H 0.000000 -0.008517 0.007511 8 H 0.000170 -0.000143 0.001014 9 H 0.000022 -0.000177 -0.000135 10 H 0.000038 0.000020 -0.000135 11 H 0.000434 0.000007 -0.000175 12 F 0.002360 -0.002622 0.000637 13 C 0.377853 -0.004230 0.009889 14 C -0.039548 0.002006 -0.002961 15 H 0.007422 0.000072 0.000087 16 H -0.007814 0.000009 -0.000100 17 H -0.005893 -0.000203 0.000600 18 H -0.035212 -0.000100 -0.000046 19 H 0.579599 0.000100 -0.000071 20 H 0.000100 0.561120 -0.031858 21 H -0.000071 -0.031858 0.578161 Mulliken charges: 1 1 C -0.718114 2 Si 1.663127 3 C -0.680505 4 C -0.183906 5 C -0.131611 6 H 0.100081 7 H 0.111618 8 H 0.105093 9 H 0.100212 10 H 0.131921 11 H 0.114446 12 F -0.530635 13 C -0.452186 14 C -0.495855 15 H 0.139356 16 H 0.116580 17 H 0.121435 18 H 0.124018 19 H 0.120690 20 H 0.121398 21 H 0.122838 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473878 2 Si 1.663127 3 C -0.434138 4 C 0.021399 5 C 0.080088 12 F -0.530635 13 C -0.207478 14 C -0.118484 APT charges: 1 1 C -0.294290 2 Si 1.581185 3 C -0.291313 4 C 0.115338 5 C 0.120616 6 H -0.059600 7 H -0.039997 8 H -0.044893 9 H -0.054483 10 H -0.019749 11 H -0.002903 12 F -0.695602 13 C -0.276837 14 C 0.091065 15 H -0.007612 16 H -0.046744 17 H -0.015154 18 H -0.026045 19 H -0.013817 20 H -0.008694 21 H -0.010471 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313455 2 Si 1.581185 3 C -0.313966 4 C 0.015962 5 C 0.021019 12 F -0.695602 13 C -0.316699 14 C 0.021556 Electronic spatial extent (au): = 1312.7341 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3863 Y= 0.5026 Z= -1.7681 Tot= 1.8783 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2728 YY= -57.9110 ZZ= -60.6561 XY= 0.3446 XZ= -1.9459 YZ= 1.3225 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3405 YY= 0.7023 ZZ= -2.0428 XY= 0.3446 XZ= -1.9459 YZ= 1.3225 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0943 YYY= -6.4678 ZZZ= 4.9882 XYY= 2.1230 XXY= -3.2713 XXZ= 4.4433 XZZ= -1.2367 YZZ= 2.0591 YYZ= 3.0919 XYZ= 2.4053 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.3633 YYYY= -363.4401 ZZZZ= -288.9863 XXXY= -7.4094 XXXZ= 3.9696 YYYX= -6.3934 YYYZ= -9.0206 ZZZX= 2.2977 ZZZY= -3.2004 XXYY= -256.2387 XXZZ= -242.0840 YYZZ= -107.1625 XXYZ= -5.0890 YYXZ= 1.6799 ZZXY= 1.3419 N-N= 4.849365831355D+02 E-N=-2.446223334036D+03 KE= 6.240395209403D+02 Exact polarizability: 108.072 0.782 88.508 -0.635 2.816 80.901 Approx polarizability: 132.841 -0.440 124.769 -0.213 0.474 122.098 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026822 0.000015060 -0.000068826 2 14 -0.000011242 0.000029777 0.000049891 3 6 -0.000015576 0.000019578 0.000019942 4 6 0.000014544 0.000029615 -0.000034564 5 6 -0.000015230 -0.000031221 0.000035702 6 1 -0.000005978 -0.000004662 0.000012266 7 1 0.000006427 -0.000010692 0.000002146 8 1 0.000008327 0.000006805 0.000000136 9 1 0.000001560 0.000002738 -0.000011521 10 1 -0.000004353 0.000005375 0.000002412 11 1 -0.000000535 -0.000001777 0.000004259 12 9 0.000048705 -0.000069093 -0.000009199 13 6 -0.000004028 0.000004596 0.000024277 14 6 0.000010402 0.000001582 -0.000002069 15 1 0.000003261 -0.000000038 -0.000000832 16 1 -0.000000860 0.000000959 -0.000001969 17 1 0.000000978 0.000000726 0.000001591 18 1 -0.000000577 0.000000742 0.000003453 19 1 -0.000000028 -0.000000445 0.000001733 20 1 -0.000000672 0.000011367 -0.000016054 21 1 -0.000008303 -0.000010993 -0.000012776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069093 RMS 0.000019690 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 8 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9957915597 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= -0.000003 -0.000026 0.000050 Rot= 1.000000 0.000012 0.000002 -0.000008 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) = -626.034856738 A.U. after 7 cycles NFock= 7 Conv=0.26D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51629964D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.48D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.42D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.37D-02 2.39D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.18D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.87D-07 4.55D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.42D-10 1.70D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.28D-13 4.92D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.29D-16 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.48 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. ********************************************************************** Alpha occ. eigenvalues -- -66.10923 -24.64785 -10.17195 -10.17102 -10.16597 Alpha occ. eigenvalues -- -10.16077 -10.15288 -10.15249 -5.27926 -3.64004 Alpha occ. eigenvalues -- -3.63656 -3.63584 -1.16477 -0.80775 -0.76048 Alpha occ. eigenvalues -- -0.71206 -0.65210 -0.62026 -0.57007 -0.51460 Alpha occ. eigenvalues -- -0.47208 -0.46752 -0.44927 -0.44094 -0.43054 Alpha occ. eigenvalues -- -0.41330 -0.40904 -0.39085 -0.37100 -0.36565 Alpha occ. eigenvalues -- -0.35564 -0.35477 -0.34009 -0.33068 -0.28825 Alpha occ. eigenvalues -- -0.28373 Alpha virt. eigenvalues -- -0.00749 0.00508 0.01398 0.01891 0.03327 Alpha virt. eigenvalues -- 0.03658 0.04072 0.05094 0.05548 0.05893 Alpha virt. eigenvalues -- 0.06266 0.07221 0.08216 0.08565 0.08833 Alpha virt. eigenvalues -- 0.09913 0.10345 0.10768 0.11366 0.11572 Alpha virt. eigenvalues -- 0.11926 0.12466 0.12823 0.13473 0.14437 Alpha virt. eigenvalues -- 0.14674 0.15241 0.15684 0.16234 0.16394 Alpha virt. eigenvalues -- 0.17197 0.18169 0.20081 0.20556 0.20811 Alpha virt. eigenvalues -- 0.21161 0.22854 0.22945 0.24354 0.24932 Alpha virt. eigenvalues -- 0.25713 0.26262 0.26760 0.28083 0.29525 Alpha virt. eigenvalues -- 0.30325 0.30512 0.30928 0.32900 0.33457 Alpha virt. eigenvalues -- 0.33969 0.35527 0.36189 0.36944 0.37661 Alpha virt. eigenvalues -- 0.39795 0.41176 0.42066 0.42234 0.43496 Alpha virt. eigenvalues -- 0.44423 0.46188 0.46703 0.47219 0.48902 Alpha virt. eigenvalues -- 0.51209 0.51345 0.52131 0.54724 0.55194 Alpha virt. eigenvalues -- 0.55730 0.57293 0.58158 0.60242 0.60994 Alpha virt. eigenvalues -- 0.62156 0.62999 0.63688 0.63868 0.65079 Alpha virt. eigenvalues -- 0.66341 0.67087 0.67329 0.70554 0.70846 Alpha virt. eigenvalues -- 0.71900 0.72302 0.73409 0.74244 0.75120 Alpha virt. eigenvalues -- 0.75444 0.76419 0.77434 0.80260 0.80937 Alpha virt. eigenvalues -- 0.83232 0.85853 0.86599 0.88235 0.89282 Alpha virt. eigenvalues -- 0.92249 0.94076 0.95551 0.97476 0.98433 Alpha virt. eigenvalues -- 1.04013 1.05349 1.06669 1.08572 1.09038 Alpha virt. eigenvalues -- 1.13122 1.14724 1.15524 1.18228 1.18946 Alpha virt. eigenvalues -- 1.23321 1.23895 1.25459 1.27061 1.28446 Alpha virt. eigenvalues -- 1.29374 1.31083 1.32942 1.35466 1.36877 Alpha virt. eigenvalues -- 1.38140 1.38573 1.39961 1.43562 1.44088 Alpha virt. eigenvalues -- 1.46127 1.47688 1.48686 1.51037 1.52511 Alpha virt. eigenvalues -- 1.57127 1.65127 1.68290 1.69488 1.72967 Alpha virt. eigenvalues -- 1.73787 1.77963 1.80038 1.80541 1.82426 Alpha virt. eigenvalues -- 1.84284 1.86697 1.87285 1.88374 1.89887 Alpha virt. eigenvalues -- 1.91693 1.93590 1.98050 1.99892 2.02059 Alpha virt. eigenvalues -- 2.02914 2.07619 2.09220 2.12002 2.14082 Alpha virt. eigenvalues -- 2.16157 2.18111 2.19690 2.21564 2.22853 Alpha virt. eigenvalues -- 2.23704 2.25765 2.27152 2.28588 2.30704 Alpha virt. eigenvalues -- 2.32583 2.33686 2.35009 2.37588 2.38631 Alpha virt. eigenvalues -- 2.39609 2.42696 2.43697 2.46503 2.47318 Alpha virt. eigenvalues -- 2.51808 2.56421 2.57221 2.60926 2.64465 Alpha virt. eigenvalues -- 2.70423 2.73802 2.75552 2.76780 2.78114 Alpha virt. eigenvalues -- 2.80023 2.80956 2.81557 2.83493 2.84841 Alpha virt. eigenvalues -- 2.87128 2.90119 2.91206 2.98217 3.03607 Alpha virt. eigenvalues -- 3.12046 3.20641 3.21811 3.23716 3.26782 Alpha virt. eigenvalues -- 3.27643 3.28692 3.29480 3.32923 3.35968 Alpha virt. eigenvalues -- 3.40585 3.41901 3.44015 3.44726 3.47397 Alpha virt. eigenvalues -- 3.49563 3.51090 3.52604 3.54725 3.55498 Alpha virt. eigenvalues -- 3.55923 3.58771 3.60677 3.60868 3.63612 Alpha virt. eigenvalues -- 3.65359 3.65875 3.69940 3.72953 3.73960 Alpha virt. eigenvalues -- 3.80068 3.81748 3.85869 3.90912 3.93720 Alpha virt. eigenvalues -- 4.18905 4.19715 4.21148 4.23232 4.23802 Alpha virt. eigenvalues -- 4.27805 4.31095 4.39681 4.41656 4.42213 Alpha virt. eigenvalues -- 4.46360 5.97255 6.40397 6.43812 6.49440 Alpha virt. eigenvalues -- 9.10157 9.10302 9.23282 9.27078 9.46474 Alpha virt. eigenvalues -- 11.54741 11.66585 11.74067 23.85182 23.89546 Alpha virt. eigenvalues -- 23.96534 23.99481 24.01476 24.04329 66.89353 Alpha virt. eigenvalues -- 141.47504 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.761461 0.238705 0.014530 -0.053458 0.041683 -0.024220 2 Si 0.238705 11.529028 0.297223 -0.063297 -0.042708 0.001746 3 C 0.014530 0.297223 5.730975 0.092550 -0.067421 0.012138 4 C -0.053458 -0.063297 0.092550 5.301153 0.125216 -0.032591 5 C 0.041683 -0.042708 -0.067421 0.125216 5.384026 0.399170 6 H -0.024220 0.001746 0.012138 -0.032591 0.399170 0.608614 7 H -0.081756 0.018634 -0.009817 -0.049549 0.463878 -0.040302 8 H -0.008268 0.014331 -0.070044 0.453405 -0.054545 -0.008768 9 H 0.018774 0.003674 -0.018856 0.396440 -0.042688 -0.000699 10 H -0.015270 -0.006567 0.400742 -0.056192 0.020196 -0.000147 11 H 0.000929 -0.034104 0.383580 -0.018237 0.013626 -0.000186 12 F 0.049297 0.290469 0.017243 -0.008219 -0.025335 -0.000069 13 C -0.030175 0.267936 -0.077230 0.070999 -0.017164 -0.000998 14 C 0.043080 -0.112740 -0.003706 0.004128 -0.016860 -0.000152 15 H -0.001443 -0.002852 -0.000629 -0.000458 -0.000466 0.000001 16 H 0.000502 0.007065 0.000730 0.000308 -0.000078 -0.000000 17 H -0.005048 0.000116 -0.002016 -0.000491 0.001985 0.000007 18 H -0.000542 -0.031451 -0.010984 0.001053 0.001542 0.000008 19 H -0.000891 0.001435 0.007469 -0.006359 -0.001742 0.000031 20 H 0.396566 -0.029317 -0.001276 0.014100 -0.015681 -0.001317 21 H 0.374026 -0.010567 -0.014289 0.013428 -0.035485 -0.012360 7 8 9 10 11 12 1 C -0.081756 -0.008268 0.018774 -0.015270 0.000929 0.049297 2 Si 0.018634 0.014331 0.003674 -0.006567 -0.034104 0.290469 3 C -0.009817 -0.070044 -0.018856 0.400742 0.383580 0.017243 4 C -0.049549 0.453405 0.396440 -0.056192 -0.018237 -0.008219 5 C 0.463878 -0.054545 -0.042688 0.020196 0.013626 -0.025335 6 H -0.040302 -0.008768 -0.000699 -0.000147 -0.000186 -0.000069 7 H 0.587979 0.007966 -0.007832 0.000815 -0.000246 -0.000655 8 H 0.007966 0.604643 -0.040329 0.007615 -0.010811 -0.000156 9 H -0.007832 -0.040329 0.604985 -0.011545 -0.000672 -0.000046 10 H 0.000815 0.007615 -0.011545 0.563068 -0.030093 -0.001574 11 H -0.000246 -0.010811 -0.000672 -0.030093 0.575208 0.000672 12 F -0.000655 -0.000156 -0.000046 -0.001574 0.000672 9.253326 13 C 0.000843 -0.001123 -0.001457 -0.001251 0.001417 -0.023495 14 C -0.000691 -0.000118 0.000348 -0.001712 0.002831 -0.020225 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003291 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000234 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000511 18 H 0.000003 0.000057 -0.000001 0.000029 0.001414 -0.003730 19 H 0.000000 0.000172 0.000022 0.000038 0.000435 0.002366 20 H -0.008457 -0.000140 -0.000178 0.000020 0.000007 -0.002598 21 H 0.007510 0.001012 -0.000134 -0.000136 -0.000176 0.000626 13 14 15 16 17 18 1 C -0.030175 0.043080 -0.001443 0.000502 -0.005048 -0.000542 2 Si 0.267936 -0.112740 -0.002852 0.007065 0.000116 -0.031451 3 C -0.077230 -0.003706 -0.000629 0.000730 -0.002016 -0.010984 4 C 0.070999 0.004128 -0.000458 0.000308 -0.000491 0.001053 5 C -0.017164 -0.016860 -0.000466 -0.000078 0.001985 0.001542 6 H -0.000998 -0.000152 0.000001 -0.000000 0.000007 0.000008 7 H 0.000843 -0.000691 0.000003 -0.000000 0.000006 0.000003 8 H -0.001123 -0.000118 0.000003 -0.000001 0.000010 0.000057 9 H -0.001457 0.000348 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001251 -0.001712 0.000006 0.000004 0.000001 0.000029 11 H 0.001417 0.002831 0.000005 -0.000015 0.000015 0.001414 12 F -0.023495 -0.020225 0.003291 -0.000234 -0.000511 -0.003730 13 C 5.538677 0.072366 -0.069380 -0.028701 -0.045842 0.413562 14 C 0.072366 5.339647 0.445042 0.396201 0.415671 -0.026778 15 H -0.069380 0.445042 0.547932 -0.031147 -0.031764 -0.005116 16 H -0.028701 0.396201 -0.031147 0.586904 -0.032754 -0.007407 17 H -0.045842 0.415671 -0.031764 -0.032754 0.577166 0.007488 18 H 0.413562 -0.026778 -0.005116 -0.007407 0.007488 0.572152 19 H 0.377756 -0.039532 0.007423 -0.007839 -0.005864 -0.035215 20 H -0.004209 0.001987 0.000073 0.000009 -0.000204 -0.000100 21 H 0.009875 -0.002923 0.000086 -0.000100 0.000596 -0.000046 19 20 21 1 C -0.000891 0.396566 0.374026 2 Si 0.001435 -0.029317 -0.010567 3 C 0.007469 -0.001276 -0.014289 4 C -0.006359 0.014100 0.013428 5 C -0.001742 -0.015681 -0.035485 6 H 0.000031 -0.001317 -0.012360 7 H 0.000000 -0.008457 0.007510 8 H 0.000172 -0.000140 0.001012 9 H 0.000022 -0.000178 -0.000134 10 H 0.000038 0.000020 -0.000136 11 H 0.000435 0.000007 -0.000176 12 F 0.002366 -0.002598 0.000626 13 C 0.377756 -0.004209 0.009875 14 C -0.039532 0.001987 -0.002923 15 H 0.007423 0.000073 0.000086 16 H -0.007839 0.000009 -0.000100 17 H -0.005864 -0.000204 0.000596 18 H -0.035215 -0.000100 -0.000046 19 H 0.579606 0.000100 -0.000068 20 H 0.000100 0.560997 -0.031817 21 H -0.000068 -0.031817 0.577918 Mulliken charges: 1 1 C -0.718484 2 Si 1.663241 3 C -0.680912 4 C -0.183927 5 C -0.131149 6 H 0.100095 7 H 0.111667 8 H 0.105088 9 H 0.100193 10 H 0.131952 11 H 0.114400 12 F -0.530445 13 C -0.452406 14 C -0.495864 15 H 0.139388 16 H 0.116556 17 H 0.121433 18 H 0.124060 19 H 0.120658 20 H 0.121433 21 H 0.123024 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.474027 2 Si 1.663241 3 C -0.434560 4 C 0.021354 5 C 0.080613 12 F -0.530445 13 C -0.207688 14 C -0.118487 APT charges: 1 1 C -0.294139 2 Si 1.581330 3 C -0.291539 4 C 0.115364 5 C 0.120418 6 H -0.059610 7 H -0.039911 8 H -0.044860 9 H -0.054501 10 H -0.019737 11 H -0.002879 12 F -0.695597 13 C -0.277008 14 C 0.091054 15 H -0.007621 16 H -0.046764 17 H -0.015159 18 H -0.026007 19 H -0.013744 20 H -0.008619 21 H -0.010470 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313228 2 Si 1.581330 3 C -0.314155 4 C 0.016003 5 C 0.020896 12 F -0.695597 13 C -0.316759 14 C 0.021509 Electronic spatial extent (au): = 1312.2957 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3870 Y= 0.5082 Z= -1.7659 Tot= 1.8778 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2763 YY= -57.9139 ZZ= -60.6532 XY= 0.3430 XZ= -1.9446 YZ= 1.3266 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3382 YY= 0.7006 ZZ= -2.0387 XY= 0.3430 XZ= -1.9446 YZ= 1.3266 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0840 YYY= -6.4626 ZZZ= 4.9873 XYY= 2.1186 XXY= -3.2696 XXZ= 4.4460 XZZ= -1.2320 YZZ= 2.0600 YYZ= 3.0921 XYZ= 2.4050 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1162.8319 YYYY= -363.4622 ZZZZ= -288.8879 XXXY= -7.3310 XXXZ= 3.9966 YYYX= -6.3117 YYYZ= -8.9306 ZZZX= 2.2873 ZZZY= -3.1591 XXYY= -256.1518 XXZZ= -241.9799 YYZZ= -107.1573 XXYZ= -5.0701 YYXZ= 1.6774 ZZXY= 1.3804 N-N= 4.849957915597D+02 E-N=-2.446342526977D+03 KE= 6.240409165732D+02 Exact polarizability: 108.045 0.768 88.508 -0.637 2.806 80.891 Approx polarizability: 132.811 -0.462 124.777 -0.216 0.461 122.089 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004138 -0.000068165 -0.000006844 2 14 -0.000017698 -0.000154581 0.000018559 3 6 -0.000082836 -0.000009751 -0.000029440 4 6 -0.000058055 0.000035403 -0.000018393 5 6 -0.000020883 0.000009299 0.000001212 6 1 0.000001243 0.000003108 0.000001276 7 1 -0.000003262 -0.000000090 -0.000000399 8 1 -0.000003735 0.000004056 -0.000001197 9 1 -0.000005359 0.000004109 -0.000002775 10 1 -0.000009634 -0.000001296 -0.000004439 11 1 -0.000009377 -0.000000532 -0.000003930 12 9 0.000052817 0.000077285 0.000056521 13 6 0.000037850 0.000057336 0.000018553 14 6 0.000088726 0.000033687 -0.000015985 15 1 0.000007237 0.000006325 -0.000000313 16 1 0.000005937 -0.000004197 -0.000001413 17 1 0.000012498 0.000004526 -0.000005769 18 1 0.000005217 0.000006455 -0.000006099 19 1 0.000000667 0.000010056 0.000003486 20 1 0.000002050 -0.000005351 -0.000001449 21 1 0.000000736 -0.000007681 -0.000001163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154581 RMS 0.000033299 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 9 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.8814574891 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= 0.000003 0.000026 -0.000050 Rot= 1.000000 -0.000012 -0.000002 0.000008 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) = -626.034856737 A.U. after 7 cycles NFock= 7 Conv=0.26D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51704194D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.47D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.89D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.37D-02 2.39D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.19D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.87D-07 4.58D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.42D-10 1.70D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.27D-13 4.94D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.29D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.51 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. ********************************************************************** Alpha occ. eigenvalues -- -66.10937 -24.64789 -10.17199 -10.17097 -10.16599 Alpha occ. eigenvalues -- -10.16085 -10.15273 -10.15271 -5.27936 -3.64015 Alpha occ. eigenvalues -- -3.63668 -3.63595 -1.16478 -0.80773 -0.76039 Alpha occ. eigenvalues -- -0.71201 -0.65210 -0.62027 -0.57006 -0.51460 Alpha occ. eigenvalues -- -0.47205 -0.46750 -0.44921 -0.44087 -0.43051 Alpha occ. eigenvalues -- -0.41330 -0.40904 -0.39088 -0.37101 -0.36565 Alpha occ. eigenvalues -- -0.35562 -0.35468 -0.34008 -0.33069 -0.28831 Alpha occ. eigenvalues -- -0.28371 Alpha virt. eigenvalues -- -0.00749 0.00509 0.01396 0.01889 0.03324 Alpha virt. eigenvalues -- 0.03656 0.04072 0.05094 0.05547 0.05896 Alpha virt. eigenvalues -- 0.06266 0.07215 0.08213 0.08562 0.08833 Alpha virt. eigenvalues -- 0.09910 0.10347 0.10755 0.11359 0.11567 Alpha virt. eigenvalues -- 0.11921 0.12471 0.12823 0.13472 0.14439 Alpha virt. eigenvalues -- 0.14670 0.15238 0.15688 0.16229 0.16395 Alpha virt. eigenvalues -- 0.17198 0.18167 0.20080 0.20539 0.20801 Alpha virt. eigenvalues -- 0.21160 0.22856 0.22937 0.24348 0.24930 Alpha virt. eigenvalues -- 0.25703 0.26262 0.26759 0.28079 0.29524 Alpha virt. eigenvalues -- 0.30319 0.30515 0.30928 0.32898 0.33449 Alpha virt. eigenvalues -- 0.33969 0.35526 0.36194 0.36941 0.37655 Alpha virt. eigenvalues -- 0.39798 0.41178 0.42056 0.42235 0.43506 Alpha virt. eigenvalues -- 0.44428 0.46188 0.46716 0.47211 0.48904 Alpha virt. eigenvalues -- 0.51195 0.51345 0.52132 0.54717 0.55184 Alpha virt. eigenvalues -- 0.55721 0.57298 0.58143 0.60238 0.60988 Alpha virt. eigenvalues -- 0.62150 0.62995 0.63677 0.63853 0.65067 Alpha virt. eigenvalues -- 0.66346 0.67065 0.67312 0.70547 0.70849 Alpha virt. eigenvalues -- 0.71901 0.72293 0.73420 0.74241 0.75114 Alpha virt. eigenvalues -- 0.75443 0.76395 0.77455 0.80266 0.80929 Alpha virt. eigenvalues -- 0.83210 0.85833 0.86575 0.88223 0.89264 Alpha virt. eigenvalues -- 0.92234 0.94067 0.95518 0.97454 0.98414 Alpha virt. eigenvalues -- 1.04006 1.05330 1.06665 1.08556 1.09043 Alpha virt. eigenvalues -- 1.13126 1.14713 1.15530 1.18228 1.18954 Alpha virt. eigenvalues -- 1.23315 1.23887 1.25435 1.27061 1.28436 Alpha virt. eigenvalues -- 1.29362 1.31071 1.32952 1.35486 1.36875 Alpha virt. eigenvalues -- 1.38138 1.38577 1.39953 1.43551 1.44077 Alpha virt. eigenvalues -- 1.46139 1.47681 1.48669 1.51033 1.52506 Alpha virt. eigenvalues -- 1.57123 1.65093 1.68294 1.69478 1.72961 Alpha virt. eigenvalues -- 1.73778 1.77942 1.80011 1.80538 1.82430 Alpha virt. eigenvalues -- 1.84298 1.86687 1.87266 1.88369 1.89865 Alpha virt. eigenvalues -- 1.91670 1.93535 1.97998 1.99876 2.02076 Alpha virt. eigenvalues -- 2.02903 2.07587 2.09195 2.12002 2.14082 Alpha virt. eigenvalues -- 2.16140 2.18096 2.19677 2.21534 2.22852 Alpha virt. eigenvalues -- 2.23683 2.25739 2.27143 2.28568 2.30682 Alpha virt. eigenvalues -- 2.32577 2.33603 2.35009 2.37573 2.38637 Alpha virt. eigenvalues -- 2.39597 2.42696 2.43703 2.46512 2.47279 Alpha virt. eigenvalues -- 2.51814 2.56405 2.57171 2.60872 2.64472 Alpha virt. eigenvalues -- 2.70405 2.73787 2.75538 2.76773 2.78100 Alpha virt. eigenvalues -- 2.80002 2.80938 2.81527 2.83471 2.84823 Alpha virt. eigenvalues -- 2.87097 2.90121 2.91214 2.98234 3.03593 Alpha virt. eigenvalues -- 3.12014 3.20650 3.21803 3.23697 3.26777 Alpha virt. eigenvalues -- 3.27629 3.28648 3.29437 3.32905 3.35975 Alpha virt. eigenvalues -- 3.40599 3.41867 3.44023 3.44734 3.47423 Alpha virt. eigenvalues -- 3.49569 3.51067 3.52600 3.54715 3.55461 Alpha virt. eigenvalues -- 3.55907 3.58781 3.60682 3.60838 3.63594 Alpha virt. eigenvalues -- 3.65338 3.65850 3.69899 3.72941 3.73953 Alpha virt. eigenvalues -- 3.80104 3.81716 3.85865 3.90941 3.93772 Alpha virt. eigenvalues -- 4.18899 4.19710 4.21142 4.23243 4.23791 Alpha virt. eigenvalues -- 4.27806 4.31093 4.39661 4.41613 4.42208 Alpha virt. eigenvalues -- 4.46359 5.97200 6.40384 6.43802 6.49430 Alpha virt. eigenvalues -- 9.10146 9.10290 9.23258 9.27060 9.46459 Alpha virt. eigenvalues -- 11.54684 11.66535 11.74013 23.85183 23.89520 Alpha virt. eigenvalues -- 23.96517 23.99477 24.01469 24.04322 66.89335 Alpha virt. eigenvalues -- 141.47417 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.760791 0.238757 0.013798 -0.053964 0.042805 -0.024174 2 Si 0.238757 11.529543 0.298211 -0.063238 -0.042932 0.001730 3 C 0.013798 0.298211 5.728235 0.093049 -0.066544 0.012178 4 C -0.053964 -0.063238 0.093049 5.301028 0.125476 -0.032638 5 C 0.042805 -0.042932 -0.066544 0.125476 5.382288 0.399128 6 H -0.024174 0.001730 0.012178 -0.032638 0.399128 0.608666 7 H -0.081749 0.018611 -0.009816 -0.049524 0.463859 -0.040315 8 H -0.008205 0.014290 -0.070005 0.453390 -0.054549 -0.008770 9 H 0.018775 0.003661 -0.018906 0.396387 -0.042554 -0.000698 10 H -0.015218 -0.006612 0.400877 -0.056375 0.020222 -0.000147 11 H 0.000981 -0.034323 0.383811 -0.018261 0.013575 -0.000185 12 F 0.049190 0.290465 0.017365 -0.008157 -0.025406 -0.000070 13 C -0.029934 0.268043 -0.077577 0.071046 -0.017089 -0.000998 14 C 0.042982 -0.112752 -0.003758 0.004122 -0.016689 -0.000151 15 H -0.001449 -0.002851 -0.000613 -0.000457 -0.000470 0.000001 16 H 0.000496 0.007064 0.000728 0.000306 -0.000075 -0.000000 17 H -0.004995 0.000111 -0.001987 -0.000487 0.001940 0.000007 18 H -0.000452 -0.031408 -0.010858 0.001014 0.001514 0.000008 19 H -0.000905 0.001244 0.007525 -0.006306 -0.001795 0.000031 20 H 0.396351 -0.029276 -0.001292 0.014203 -0.015646 -0.001320 21 H 0.373972 -0.010428 -0.014298 0.013326 -0.035411 -0.012376 7 8 9 10 11 12 1 C -0.081749 -0.008205 0.018775 -0.015218 0.000981 0.049190 2 Si 0.018611 0.014290 0.003661 -0.006612 -0.034323 0.290465 3 C -0.009816 -0.070005 -0.018906 0.400877 0.383811 0.017365 4 C -0.049524 0.453390 0.396387 -0.056375 -0.018261 -0.008157 5 C 0.463859 -0.054549 -0.042554 0.020222 0.013575 -0.025406 6 H -0.040315 -0.008770 -0.000698 -0.000147 -0.000185 -0.000070 7 H 0.588050 0.007966 -0.007835 0.000813 -0.000246 -0.000648 8 H 0.007966 0.604600 -0.040334 0.007613 -0.010800 -0.000153 9 H -0.007835 -0.040334 0.604914 -0.011535 -0.000667 -0.000045 10 H 0.000813 0.007613 -0.011535 0.563018 -0.030085 -0.001520 11 H -0.000246 -0.010800 -0.000667 -0.030085 0.575033 0.000666 12 F -0.000648 -0.000153 -0.000045 -0.001520 0.000666 9.253078 13 C 0.000836 -0.001133 -0.001450 -0.001268 0.001518 -0.023509 14 C -0.000693 -0.000125 0.000347 -0.001717 0.002816 -0.020149 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003303 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000235 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000505 18 H 0.000003 0.000057 -0.000001 0.000029 0.001403 -0.003716 19 H 0.000001 0.000169 0.000022 0.000037 0.000431 0.002367 20 H -0.008444 -0.000139 -0.000179 0.000020 0.000007 -0.002603 21 H 0.007515 0.001013 -0.000134 -0.000136 -0.000177 0.000634 13 14 15 16 17 18 1 C -0.029934 0.042982 -0.001449 0.000496 -0.004995 -0.000452 2 Si 0.268043 -0.112752 -0.002851 0.007064 0.000111 -0.031408 3 C -0.077577 -0.003758 -0.000613 0.000728 -0.001987 -0.010858 4 C 0.071046 0.004122 -0.000457 0.000306 -0.000487 0.001014 5 C -0.017089 -0.016689 -0.000470 -0.000075 0.001940 0.001514 6 H -0.000998 -0.000151 0.000001 -0.000000 0.000007 0.000008 7 H 0.000836 -0.000693 0.000003 -0.000000 0.000006 0.000003 8 H -0.001133 -0.000125 0.000003 -0.000001 0.000010 0.000057 9 H -0.001450 0.000347 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001268 -0.001717 0.000006 0.000004 0.000001 0.000029 11 H 0.001518 0.002816 0.000005 -0.000015 0.000015 0.001403 12 F -0.023509 -0.020149 0.003303 -0.000235 -0.000505 -0.003716 13 C 5.537137 0.073216 -0.069274 -0.028843 -0.045739 0.413249 14 C 0.073216 5.339198 0.444880 0.396356 0.415607 -0.026757 15 H -0.069274 0.444880 0.548013 -0.031163 -0.031758 -0.005074 16 H -0.028843 0.396356 -0.031163 0.586900 -0.032749 -0.007470 17 H -0.045739 0.415607 -0.031758 -0.032749 0.577115 0.007489 18 H 0.413249 -0.026757 -0.005074 -0.007470 0.007489 0.572345 19 H 0.378042 -0.039733 0.007425 -0.007810 -0.005903 -0.035212 20 H -0.004138 0.001956 0.000073 0.000009 -0.000202 -0.000101 21 H 0.009769 -0.002907 0.000086 -0.000100 0.000591 -0.000046 19 20 21 1 C -0.000905 0.396351 0.373972 2 Si 0.001244 -0.029276 -0.010428 3 C 0.007525 -0.001292 -0.014298 4 C -0.006306 0.014203 0.013326 5 C -0.001795 -0.015646 -0.035411 6 H 0.000031 -0.001320 -0.012376 7 H 0.000001 -0.008444 0.007515 8 H 0.000169 -0.000139 0.001013 9 H 0.000022 -0.000179 -0.000134 10 H 0.000037 0.000020 -0.000136 11 H 0.000431 0.000007 -0.000177 12 F 0.002367 -0.002603 0.000634 13 C 0.378042 -0.004138 0.009769 14 C -0.039733 0.001956 -0.002907 15 H 0.007425 0.000073 0.000086 16 H -0.007810 0.000009 -0.000100 17 H -0.005903 -0.000202 0.000591 18 H -0.035212 -0.000101 -0.000046 19 H 0.579647 0.000100 -0.000065 20 H 0.000100 0.561116 -0.031813 21 H -0.000065 -0.031813 0.578046 Mulliken charges: 1 1 C -0.717853 2 Si 1.662091 3 C -0.680124 4 C -0.183939 5 C -0.131648 6 H 0.100092 7 H 0.111608 8 H 0.105104 9 H 0.100231 10 H 0.131974 11 H 0.114498 12 F -0.530353 13 C -0.451905 14 C -0.496048 15 H 0.139309 16 H 0.116598 17 H 0.121433 18 H 0.123982 19 H 0.120689 20 H 0.121319 21 H 0.122939 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473595 2 Si 1.662091 3 C -0.433652 4 C 0.021396 5 C 0.080053 12 F -0.530353 13 C -0.207233 14 C -0.118707 APT charges: 1 1 C -0.294206 2 Si 1.580988 3 C -0.290835 4 C 0.115165 5 C 0.120507 6 H -0.059613 7 H -0.039940 8 H -0.044846 9 H -0.054463 10 H -0.019814 11 H -0.002952 12 F -0.695703 13 C -0.276620 14 C 0.091224 15 H -0.007653 16 H -0.046741 17 H -0.015182 18 H -0.026127 19 H -0.013930 20 H -0.008706 21 H -0.010554 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313466 2 Si 1.580988 3 C -0.313601 4 C 0.015857 5 C 0.020953 12 F -0.695703 13 C -0.316677 14 C 0.021649 Electronic spatial extent (au): = 1313.2105 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3884 Y= 0.5004 Z= -1.7679 Tot= 1.8780 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2718 YY= -57.9114 ZZ= -60.6597 XY= 0.3469 XZ= -1.9469 YZ= 1.3223 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3425 YY= 0.7029 ZZ= -2.0454 XY= 0.3469 XZ= -1.9469 YZ= 1.3223 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0939 YYY= -6.4723 ZZZ= 4.9983 XYY= 2.1221 XXY= -3.2713 XXZ= 4.4385 XZZ= -1.2371 YZZ= 2.0555 YYZ= 3.0989 XYZ= 2.4056 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1164.0230 YYYY= -363.3162 ZZZZ= -289.0663 XXXY= -7.4644 XXXZ= 3.9349 YYYX= -6.4375 YYYZ= -8.9033 ZZZX= 2.2515 ZZZY= -3.1295 XXYY= -256.3296 XXZZ= -242.2145 YYZZ= -107.1541 XXYZ= -5.0443 YYXZ= 1.6636 ZZXY= 1.3359 N-N= 4.848814574891D+02 E-N=-2.446110578602D+03 KE= 6.240379626487D+02 Exact polarizability: 108.106 0.790 88.511 -0.629 2.806 80.909 Approx polarizability: 132.884 -0.430 124.777 -0.202 0.461 122.115 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003557 0.000067700 0.000007615 2 14 0.000018019 0.000154387 -0.000018369 3 6 0.000082906 0.000009140 0.000028173 4 6 0.000058276 -0.000035958 0.000017781 5 6 0.000020476 -0.000010262 -0.000001178 6 1 -0.000001710 -0.000004328 -0.000000704 7 1 0.000002841 -0.000001648 0.000000261 8 1 0.000004020 -0.000003893 0.000000825 9 1 0.000005763 -0.000004981 0.000001719 10 1 0.000010317 0.000000468 0.000002838 11 1 0.000010321 0.000000913 0.000002554 12 9 -0.000052889 -0.000078053 -0.000057197 13 6 -0.000037421 -0.000056763 -0.000018919 14 6 -0.000088371 -0.000032049 0.000016520 15 1 -0.000007424 -0.000005606 0.000000896 16 1 -0.000006461 0.000006167 0.000002798 17 1 -0.000012827 -0.000003996 0.000007122 18 1 -0.000004798 -0.000004646 0.000005651 19 1 -0.000000220 -0.000008591 -0.000003005 20 1 -0.000002970 0.000004312 0.000002396 21 1 -0.000001404 0.000007687 0.000002222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154387 RMS 0.000033263 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 9 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.8943338285 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= -0.000068 0.000027 -0.000023 Rot= 1.000000 0.000000 0.000000 -0.000006 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) = -626.034856085 A.U. after 7 cycles NFock= 7 Conv=0.39D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51645416D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.48D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.89D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.38D-02 2.40D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.24D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.88D-07 4.55D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.43D-10 1.70D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.28D-13 4.94D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.30D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.51 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. ********************************************************************** Alpha occ. eigenvalues -- -66.10939 -24.64793 -10.17191 -10.17095 -10.16603 Alpha occ. eigenvalues -- -10.16094 -10.15282 -10.15253 -5.27938 -3.64017 Alpha occ. eigenvalues -- -3.63670 -3.63596 -1.16479 -0.80768 -0.76052 Alpha occ. eigenvalues -- -0.71193 -0.65207 -0.62030 -0.57002 -0.51461 Alpha occ. eigenvalues -- -0.47200 -0.46747 -0.44931 -0.44097 -0.43047 Alpha occ. eigenvalues -- -0.41328 -0.40910 -0.39090 -0.37101 -0.36568 Alpha occ. eigenvalues -- -0.35567 -0.35458 -0.34005 -0.33065 -0.28837 Alpha occ. eigenvalues -- -0.28364 Alpha virt. eigenvalues -- -0.00749 0.00508 0.01396 0.01890 0.03325 Alpha virt. eigenvalues -- 0.03660 0.04072 0.05094 0.05548 0.05894 Alpha virt. eigenvalues -- 0.06262 0.07215 0.08214 0.08564 0.08832 Alpha virt. eigenvalues -- 0.09905 0.10348 0.10757 0.11362 0.11567 Alpha virt. eigenvalues -- 0.11922 0.12464 0.12822 0.13471 0.14436 Alpha virt. eigenvalues -- 0.14672 0.15241 0.15678 0.16229 0.16394 Alpha virt. eigenvalues -- 0.17193 0.18163 0.20082 0.20549 0.20811 Alpha virt. eigenvalues -- 0.21163 0.22856 0.22939 0.24356 0.24930 Alpha virt. eigenvalues -- 0.25705 0.26266 0.26754 0.28079 0.29522 Alpha virt. eigenvalues -- 0.30322 0.30511 0.30919 0.32896 0.33451 Alpha virt. eigenvalues -- 0.33971 0.35520 0.36191 0.36943 0.37648 Alpha virt. eigenvalues -- 0.39791 0.41174 0.42064 0.42229 0.43509 Alpha virt. eigenvalues -- 0.44420 0.46183 0.46704 0.47223 0.48908 Alpha virt. eigenvalues -- 0.51204 0.51347 0.52127 0.54717 0.55189 Alpha virt. eigenvalues -- 0.55724 0.57296 0.58152 0.60237 0.60989 Alpha virt. eigenvalues -- 0.62148 0.62998 0.63682 0.63857 0.65071 Alpha virt. eigenvalues -- 0.66344 0.67076 0.67316 0.70550 0.70849 Alpha virt. eigenvalues -- 0.71891 0.72297 0.73416 0.74229 0.75114 Alpha virt. eigenvalues -- 0.75436 0.76396 0.77435 0.80252 0.80927 Alpha virt. eigenvalues -- 0.83217 0.85837 0.86570 0.88247 0.89269 Alpha virt. eigenvalues -- 0.92254 0.94058 0.95536 0.97476 0.98418 Alpha virt. eigenvalues -- 1.04020 1.05323 1.06680 1.08562 1.09020 Alpha virt. eigenvalues -- 1.13124 1.14708 1.15515 1.18227 1.18947 Alpha virt. eigenvalues -- 1.23307 1.23893 1.25445 1.27062 1.28444 Alpha virt. eigenvalues -- 1.29378 1.31081 1.32940 1.35475 1.36855 Alpha virt. eigenvalues -- 1.38141 1.38576 1.39952 1.43548 1.44063 Alpha virt. eigenvalues -- 1.46132 1.47672 1.48687 1.51039 1.52495 Alpha virt. eigenvalues -- 1.57139 1.65100 1.68298 1.69477 1.72952 Alpha virt. eigenvalues -- 1.73773 1.77957 1.80035 1.80530 1.82424 Alpha virt. eigenvalues -- 1.84287 1.86689 1.87290 1.88378 1.89883 Alpha virt. eigenvalues -- 1.91659 1.93575 1.98009 1.99875 2.02085 Alpha virt. eigenvalues -- 2.02890 2.07596 2.09201 2.12018 2.14083 Alpha virt. eigenvalues -- 2.16138 2.18083 2.19686 2.21542 2.22854 Alpha virt. eigenvalues -- 2.23703 2.25752 2.27142 2.28580 2.30669 Alpha virt. eigenvalues -- 2.32557 2.33689 2.35022 2.37581 2.38635 Alpha virt. eigenvalues -- 2.39598 2.42698 2.43691 2.46494 2.47270 Alpha virt. eigenvalues -- 2.51801 2.56391 2.57148 2.60857 2.64452 Alpha virt. eigenvalues -- 2.70421 2.73799 2.75553 2.76773 2.78099 Alpha virt. eigenvalues -- 2.80006 2.80943 2.81537 2.83489 2.84812 Alpha virt. eigenvalues -- 2.87100 2.90100 2.91211 2.98222 3.03599 Alpha virt. eigenvalues -- 3.12003 3.20663 3.21819 3.23703 3.26777 Alpha virt. eigenvalues -- 3.27630 3.28665 3.29462 3.32928 3.35974 Alpha virt. eigenvalues -- 3.40585 3.41878 3.44007 3.44730 3.47416 Alpha virt. eigenvalues -- 3.49573 3.51077 3.52554 3.54711 3.55485 Alpha virt. eigenvalues -- 3.55891 3.58755 3.60687 3.60850 3.63619 Alpha virt. eigenvalues -- 3.65316 3.65863 3.69891 3.72941 3.73944 Alpha virt. eigenvalues -- 3.80138 3.81722 3.85867 3.90947 3.93725 Alpha virt. eigenvalues -- 4.18898 4.19716 4.21139 4.23233 4.23785 Alpha virt. eigenvalues -- 4.27811 4.31093 4.39652 4.41632 4.42243 Alpha virt. eigenvalues -- 4.46366 5.97207 6.40380 6.43799 6.49428 Alpha virt. eigenvalues -- 9.10143 9.10287 9.23252 9.27048 9.46442 Alpha virt. eigenvalues -- 11.54666 11.66567 11.73984 23.85188 23.89527 Alpha virt. eigenvalues -- 23.96523 23.99484 24.01464 24.04315 66.89322 Alpha virt. eigenvalues -- 141.47425 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.759318 0.239414 0.013551 -0.053619 0.043474 -0.024326 2 Si 0.239414 11.529687 0.297255 -0.063250 -0.042920 0.001757 3 C 0.013551 0.297255 5.729660 0.093673 -0.067217 0.012158 4 C -0.053619 -0.063250 0.093673 5.300605 0.125381 -0.032576 5 C 0.043474 -0.042920 -0.067217 0.125381 5.382340 0.399241 6 H -0.024326 0.001757 0.012158 -0.032576 0.399241 0.608625 7 H -0.081649 0.018555 -0.009740 -0.049553 0.463774 -0.040325 8 H -0.008142 0.014272 -0.069962 0.453275 -0.054542 -0.008779 9 H 0.018780 0.003686 -0.018984 0.396506 -0.042631 -0.000694 10 H -0.015146 -0.006601 0.400796 -0.056394 0.020168 -0.000146 11 H 0.000950 -0.034162 0.383657 -0.018392 0.013703 -0.000186 12 F 0.049043 0.290511 0.017253 -0.008146 -0.025239 -0.000071 13 C -0.030013 0.267789 -0.077312 0.070960 -0.017105 -0.000992 14 C 0.042908 -0.112373 -0.003706 0.004010 -0.016627 -0.000152 15 H -0.001447 -0.002879 -0.000622 -0.000456 -0.000472 0.000001 16 H 0.000508 0.007084 0.000728 0.000306 -0.000077 -0.000000 17 H -0.005040 0.000112 -0.002012 -0.000486 0.001969 0.000007 18 H -0.000526 -0.031287 -0.010945 0.001036 0.001530 0.000008 19 H -0.000881 0.001221 0.007474 -0.006300 -0.001783 0.000031 20 H 0.396626 -0.029381 -0.001243 0.014206 -0.015854 -0.001317 21 H 0.373996 -0.010504 -0.014247 0.013335 -0.035527 -0.012373 7 8 9 10 11 12 1 C -0.081649 -0.008142 0.018780 -0.015146 0.000950 0.049043 2 Si 0.018555 0.014272 0.003686 -0.006601 -0.034162 0.290511 3 C -0.009740 -0.069962 -0.018984 0.400796 0.383657 0.017253 4 C -0.049553 0.453275 0.396506 -0.056394 -0.018392 -0.008146 5 C 0.463774 -0.054542 -0.042631 0.020168 0.013703 -0.025239 6 H -0.040325 -0.008779 -0.000694 -0.000146 -0.000186 -0.000071 7 H 0.588063 0.007967 -0.007843 0.000810 -0.000246 -0.000647 8 H 0.007967 0.604698 -0.040356 0.007618 -0.010782 -0.000153 9 H -0.007843 -0.040356 0.604980 -0.011551 -0.000673 -0.000046 10 H 0.000810 0.007618 -0.011551 0.563094 -0.030075 -0.001545 11 H -0.000246 -0.010782 -0.000673 -0.030075 0.575205 0.000673 12 F -0.000647 -0.000153 -0.000046 -0.001545 0.000673 9.252833 13 C 0.000841 -0.001133 -0.001451 -0.001262 0.001470 -0.023350 14 C -0.000693 -0.000119 0.000349 -0.001712 0.002810 -0.020193 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003294 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000233 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000510 18 H 0.000003 0.000057 -0.000001 0.000030 0.001406 -0.003688 19 H 0.000000 0.000170 0.000022 0.000038 0.000431 0.002349 20 H -0.008436 -0.000140 -0.000178 0.000019 0.000007 -0.002594 21 H 0.007515 0.001009 -0.000133 -0.000138 -0.000178 0.000634 13 14 15 16 17 18 1 C -0.030013 0.042908 -0.001447 0.000508 -0.005040 -0.000526 2 Si 0.267789 -0.112373 -0.002879 0.007084 0.000112 -0.031287 3 C -0.077312 -0.003706 -0.000622 0.000728 -0.002012 -0.010945 4 C 0.070960 0.004010 -0.000456 0.000306 -0.000486 0.001036 5 C -0.017105 -0.016627 -0.000472 -0.000077 0.001969 0.001530 6 H -0.000992 -0.000152 0.000001 -0.000000 0.000007 0.000008 7 H 0.000841 -0.000693 0.000003 -0.000000 0.000006 0.000003 8 H -0.001133 -0.000119 0.000003 -0.000001 0.000010 0.000057 9 H -0.001451 0.000349 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001262 -0.001712 0.000006 0.000004 0.000001 0.000030 11 H 0.001470 0.002810 0.000005 -0.000015 0.000015 0.001406 12 F -0.023350 -0.020193 0.003294 -0.000233 -0.000510 -0.003688 13 C 5.537814 0.072620 -0.069404 -0.028723 -0.045730 0.413519 14 C 0.072620 5.339119 0.445067 0.396193 0.415625 -0.026886 15 H -0.069404 0.445067 0.547919 -0.031145 -0.031761 -0.005076 16 H -0.028723 0.396193 -0.031145 0.586838 -0.032729 -0.007427 17 H -0.045730 0.415625 -0.031761 -0.032729 0.577053 0.007481 18 H 0.413519 -0.026886 -0.005076 -0.007427 0.007481 0.572113 19 H 0.378038 -0.039554 0.007418 -0.007791 -0.005906 -0.035217 20 H -0.004197 0.001997 0.000072 0.000008 -0.000203 -0.000100 21 H 0.009865 -0.002944 0.000087 -0.000100 0.000593 -0.000047 19 20 21 1 C -0.000881 0.396626 0.373996 2 Si 0.001221 -0.029381 -0.010504 3 C 0.007474 -0.001243 -0.014247 4 C -0.006300 0.014206 0.013335 5 C -0.001783 -0.015854 -0.035527 6 H 0.000031 -0.001317 -0.012373 7 H 0.000000 -0.008436 0.007515 8 H 0.000170 -0.000140 0.001009 9 H 0.000022 -0.000178 -0.000133 10 H 0.000038 0.000019 -0.000138 11 H 0.000431 0.000007 -0.000178 12 F 0.002349 -0.002594 0.000634 13 C 0.378038 -0.004197 0.009865 14 C -0.039554 0.001997 -0.002944 15 H 0.007418 0.000072 0.000087 16 H -0.007791 0.000008 -0.000100 17 H -0.005906 -0.000203 0.000593 18 H -0.035217 -0.000100 -0.000047 19 H 0.579462 0.000101 -0.000066 20 H 0.000101 0.561096 -0.031821 21 H -0.000066 -0.031821 0.578075 Mulliken charges: 1 1 C -0.717777 2 Si 1.662013 3 C -0.680214 4 C -0.184119 5 C -0.131587 6 H 0.100111 7 H 0.111596 8 H 0.105031 9 H 0.100218 10 H 0.131984 11 H 0.114376 12 F -0.530176 13 C -0.452244 14 C -0.495738 15 H 0.139385 16 H 0.116575 17 H 0.121504 18 H 0.124018 19 H 0.120742 20 H 0.121333 21 H 0.122968 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473476 2 Si 1.662013 3 C -0.433853 4 C 0.021130 5 C 0.080120 12 F -0.530176 13 C -0.207483 14 C -0.118275 APT charges: 1 1 C -0.293658 2 Si 1.580655 3 C -0.291006 4 C 0.115305 5 C 0.120415 6 H -0.059595 7 H -0.039951 8 H -0.044879 9 H -0.054492 10 H -0.019880 11 H -0.003044 12 F -0.695620 13 C -0.276549 14 C 0.090874 15 H -0.007572 16 H -0.046726 17 H -0.015111 18 H -0.025941 19 H -0.013776 20 H -0.008804 21 H -0.010642 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313105 2 Si 1.580655 3 C -0.313931 4 C 0.015934 5 C 0.020869 12 F -0.695620 13 C -0.316266 14 C 0.021464 Electronic spatial extent (au): = 1312.9736 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3811 Y= 0.5048 Z= -1.7677 Tot= 1.8774 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2681 YY= -57.9170 ZZ= -60.6605 XY= 0.3418 XZ= -1.9474 YZ= 1.3236 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3471 YY= 0.6982 ZZ= -2.0453 XY= 0.3418 XZ= -1.9474 YZ= 1.3236 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1214 YYY= -6.4706 ZZZ= 4.9896 XYY= 2.1318 XXY= -3.2688 XXZ= 4.4398 XZZ= -1.2270 YZZ= 2.0584 YYZ= 3.0945 XYZ= 2.4070 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.6104 YYYY= -363.3165 ZZZZ= -289.1343 XXXY= -7.2906 XXXZ= 3.9533 YYYX= -6.3039 YYYZ= -8.8992 ZZZX= 2.2788 ZZZY= -3.1391 XXYY= -256.2552 XXZZ= -242.1608 YYZZ= -107.1675 XXYZ= -5.0507 YYXZ= 1.6701 ZZXY= 1.3881 N-N= 4.848943338285D+02 E-N=-2.446135979810D+03 KE= 6.240378727577D+02 Exact polarizability: 108.099 0.770 88.512 -0.640 2.806 80.914 Approx polarizability: 132.881 -0.459 124.781 -0.221 0.460 122.127 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000092679 0.000058155 0.000000327 2 14 -0.000374185 0.000022283 -0.000042138 3 6 -0.000021477 -0.000159204 -0.000005805 4 6 0.000087608 -0.000042052 0.000025654 5 6 0.000132450 0.000001465 0.000009922 6 1 0.000004693 -0.000005024 0.000002230 7 1 0.000015440 -0.000001135 0.000002185 8 1 0.000013601 -0.000004612 0.000002503 9 1 0.000003211 0.000006894 -0.000001510 10 1 -0.000002939 -0.000021345 -0.000008183 11 1 0.000004923 -0.000002653 -0.000007535 12 9 0.000049465 0.000036752 -0.000169068 13 6 -0.000097093 0.000094090 0.000169567 14 6 0.000054021 0.000015055 -0.000005686 15 1 0.000017660 0.000001170 -0.000004778 16 1 -0.000007469 -0.000011105 -0.000013514 17 1 0.000016925 0.000005271 0.000000444 18 1 -0.000011800 0.000006622 0.000025891 19 1 0.000000352 -0.000003616 0.000009344 20 1 0.000010462 -0.000005053 0.000005833 21 1 0.000011476 0.000008044 0.000004314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374185 RMS 0.000068310 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 10 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9829158374 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= 0.000068 -0.000027 0.000023 Rot= 1.000000 -0.000000 -0.000000 0.000006 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) = -626.034856081 A.U. after 7 cycles NFock= 7 Conv=0.39D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51689374D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.47D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.36D-02 2.39D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.11D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.86D-07 4.58D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.42D-10 1.70D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.27D-13 4.92D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.27D-16 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.48 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. ********************************************************************** Alpha occ. eigenvalues -- -66.10921 -24.64781 -10.17203 -10.17104 -10.16593 Alpha occ. eigenvalues -- -10.16068 -10.15278 -10.15268 -5.27924 -3.64003 Alpha occ. eigenvalues -- -3.63654 -3.63582 -1.16476 -0.80780 -0.76035 Alpha occ. eigenvalues -- -0.71213 -0.65212 -0.62023 -0.57011 -0.51459 Alpha occ. eigenvalues -- -0.47213 -0.46755 -0.44917 -0.44084 -0.43058 Alpha occ. eigenvalues -- -0.41332 -0.40898 -0.39083 -0.37100 -0.36561 Alpha occ. eigenvalues -- -0.35561 -0.35485 -0.34012 -0.33073 -0.28818 Alpha occ. eigenvalues -- -0.28380 Alpha virt. eigenvalues -- -0.00749 0.00510 0.01397 0.01890 0.03327 Alpha virt. eigenvalues -- 0.03654 0.04072 0.05094 0.05547 0.05895 Alpha virt. eigenvalues -- 0.06269 0.07220 0.08216 0.08564 0.08834 Alpha virt. eigenvalues -- 0.09918 0.10345 0.10766 0.11363 0.11573 Alpha virt. eigenvalues -- 0.11924 0.12473 0.12824 0.13474 0.14439 Alpha virt. eigenvalues -- 0.14672 0.15239 0.15694 0.16234 0.16395 Alpha virt. eigenvalues -- 0.17202 0.18173 0.20078 0.20545 0.20800 Alpha virt. eigenvalues -- 0.21158 0.22854 0.22944 0.24346 0.24931 Alpha virt. eigenvalues -- 0.25711 0.26258 0.26765 0.28083 0.29526 Alpha virt. eigenvalues -- 0.30322 0.30517 0.30937 0.32902 0.33455 Alpha virt. eigenvalues -- 0.33966 0.35532 0.36192 0.36941 0.37668 Alpha virt. eigenvalues -- 0.39802 0.41180 0.42058 0.42240 0.43493 Alpha virt. eigenvalues -- 0.44431 0.46193 0.46716 0.47208 0.48898 Alpha virt. eigenvalues -- 0.51201 0.51344 0.52137 0.54724 0.55189 Alpha virt. eigenvalues -- 0.55726 0.57295 0.58150 0.60243 0.60993 Alpha virt. eigenvalues -- 0.62158 0.62996 0.63683 0.63864 0.65075 Alpha virt. eigenvalues -- 0.66343 0.67077 0.67325 0.70551 0.70846 Alpha virt. eigenvalues -- 0.71910 0.72298 0.73413 0.74257 0.75120 Alpha virt. eigenvalues -- 0.75451 0.76418 0.77455 0.80275 0.80938 Alpha virt. eigenvalues -- 0.83225 0.85849 0.86604 0.88211 0.89277 Alpha virt. eigenvalues -- 0.92229 0.94086 0.95534 0.97454 0.98429 Alpha virt. eigenvalues -- 1.03999 1.05356 1.06654 1.08566 1.09061 Alpha virt. eigenvalues -- 1.13124 1.14729 1.15540 1.18228 1.18953 Alpha virt. eigenvalues -- 1.23330 1.23890 1.25449 1.27060 1.28439 Alpha virt. eigenvalues -- 1.29358 1.31073 1.32954 1.35477 1.36898 Alpha virt. eigenvalues -- 1.38136 1.38575 1.39962 1.43565 1.44102 Alpha virt. eigenvalues -- 1.46134 1.47696 1.48668 1.51031 1.52522 Alpha virt. eigenvalues -- 1.57110 1.65121 1.68286 1.69488 1.72975 Alpha virt. eigenvalues -- 1.73792 1.77947 1.80014 1.80549 1.82433 Alpha virt. eigenvalues -- 1.84295 1.86694 1.87261 1.88365 1.89869 Alpha virt. eigenvalues -- 1.91705 1.93550 1.98038 1.99892 2.02050 Alpha virt. eigenvalues -- 2.02926 2.07610 2.09214 2.11987 2.14081 Alpha virt. eigenvalues -- 2.16159 2.18124 2.19681 2.21556 2.22851 Alpha virt. eigenvalues -- 2.23684 2.25751 2.27153 2.28577 2.30717 Alpha virt. eigenvalues -- 2.32603 2.33600 2.34996 2.37580 2.38633 Alpha virt. eigenvalues -- 2.39608 2.42693 2.43709 2.46520 2.47328 Alpha virt. eigenvalues -- 2.51822 2.56436 2.57244 2.60941 2.64485 Alpha virt. eigenvalues -- 2.70406 2.73790 2.75538 2.76780 2.78115 Alpha virt. eigenvalues -- 2.80018 2.80951 2.81547 2.83475 2.84852 Alpha virt. eigenvalues -- 2.87125 2.90141 2.91209 2.98229 3.03602 Alpha virt. eigenvalues -- 3.12057 3.20627 3.21796 3.23710 3.26783 Alpha virt. eigenvalues -- 3.27640 3.28676 3.29454 3.32900 3.35969 Alpha virt. eigenvalues -- 3.40599 3.41890 3.44032 3.44730 3.47403 Alpha virt. eigenvalues -- 3.49558 3.51080 3.52650 3.54729 3.55473 Alpha virt. eigenvalues -- 3.55940 3.58796 3.60672 3.60857 3.63587 Alpha virt. eigenvalues -- 3.65380 3.65862 3.69948 3.72953 3.73969 Alpha virt. eigenvalues -- 3.80034 3.81742 3.85867 3.90906 3.93767 Alpha virt. eigenvalues -- 4.18907 4.19709 4.21150 4.23243 4.23808 Alpha virt. eigenvalues -- 4.27800 4.31095 4.39690 4.41638 4.42178 Alpha virt. eigenvalues -- 4.46353 5.97248 6.40401 6.43814 6.49442 Alpha virt. eigenvalues -- 9.10160 9.10305 9.23289 9.27090 9.46491 Alpha virt. eigenvalues -- 11.54760 11.66553 11.74097 23.85177 23.89539 Alpha virt. eigenvalues -- 23.96528 23.99474 24.01481 24.04336 66.89366 Alpha virt. eigenvalues -- 141.47496 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.762942 0.238046 0.014773 -0.053803 0.041011 -0.024066 2 Si 0.238046 11.528885 0.298180 -0.063285 -0.042718 0.001719 3 C 0.014773 0.298180 5.729549 0.091924 -0.066744 0.012159 4 C -0.053803 -0.063285 0.091924 5.301587 0.125305 -0.032653 5 C 0.041011 -0.042718 -0.066744 0.125305 5.383979 0.399056 6 H -0.024066 0.001719 0.012159 -0.032653 0.399056 0.608656 7 H -0.081857 0.018690 -0.009893 -0.049521 0.463964 -0.040292 8 H -0.008331 0.014348 -0.070087 0.453521 -0.054552 -0.008759 9 H 0.018769 0.003648 -0.018779 0.396322 -0.042611 -0.000703 10 H -0.015342 -0.006579 0.400823 -0.056174 0.020250 -0.000148 11 H 0.000960 -0.034266 0.383734 -0.018107 0.013498 -0.000185 12 F 0.049445 0.290424 0.017356 -0.008231 -0.025503 -0.000069 13 C -0.030096 0.268190 -0.077495 0.071086 -0.017149 -0.001003 14 C 0.043154 -0.113120 -0.003757 0.004241 -0.016923 -0.000152 15 H -0.001445 -0.002824 -0.000620 -0.000459 -0.000463 0.000001 16 H 0.000491 0.007045 0.000730 0.000307 -0.000076 -0.000000 17 H -0.005003 0.000115 -0.001990 -0.000492 0.001955 0.000007 18 H -0.000468 -0.031571 -0.010897 0.001031 0.001526 0.000008 19 H -0.000915 0.001458 0.007521 -0.006366 -0.001755 0.000031 20 H 0.396292 -0.029212 -0.001324 0.014097 -0.015472 -0.001320 21 H 0.374002 -0.010491 -0.014340 0.013419 -0.035369 -0.012363 7 8 9 10 11 12 1 C -0.081857 -0.008331 0.018769 -0.015342 0.000960 0.049445 2 Si 0.018690 0.014348 0.003648 -0.006579 -0.034266 0.290424 3 C -0.009893 -0.070087 -0.018779 0.400823 0.383734 0.017356 4 C -0.049521 0.453521 0.396322 -0.056174 -0.018107 -0.008231 5 C 0.463964 -0.054552 -0.042611 0.020250 0.013498 -0.025503 6 H -0.040292 -0.008759 -0.000703 -0.000148 -0.000185 -0.000069 7 H 0.587966 0.007966 -0.007825 0.000817 -0.000245 -0.000656 8 H 0.007966 0.604545 -0.040307 0.007609 -0.010829 -0.000155 9 H -0.007825 -0.040307 0.604919 -0.011529 -0.000666 -0.000045 10 H 0.000817 0.007609 -0.011529 0.562992 -0.030103 -0.001548 11 H -0.000245 -0.010829 -0.000666 -0.030103 0.575036 0.000666 12 F -0.000656 -0.000155 -0.000045 -0.001548 0.000666 9.253571 13 C 0.000838 -0.001123 -0.001456 -0.001257 0.001465 -0.023657 14 C -0.000692 -0.000124 0.000347 -0.001717 0.002836 -0.020180 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003300 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000016 -0.000235 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000506 18 H 0.000003 0.000057 -0.000001 0.000028 0.001411 -0.003757 19 H 0.000001 0.000171 0.000022 0.000037 0.000435 0.002383 20 H -0.008464 -0.000139 -0.000178 0.000021 0.000007 -0.002607 21 H 0.007510 0.001015 -0.000135 -0.000134 -0.000175 0.000626 13 14 15 16 17 18 1 C -0.030096 0.043154 -0.001445 0.000491 -0.005003 -0.000468 2 Si 0.268190 -0.113120 -0.002824 0.007045 0.000115 -0.031571 3 C -0.077495 -0.003757 -0.000620 0.000730 -0.001990 -0.010897 4 C 0.071086 0.004241 -0.000459 0.000307 -0.000492 0.001031 5 C -0.017149 -0.016923 -0.000463 -0.000076 0.001955 0.001526 6 H -0.001003 -0.000152 0.000001 -0.000000 0.000007 0.000008 7 H 0.000838 -0.000692 0.000003 -0.000000 0.000006 0.000003 8 H -0.001123 -0.000124 0.000003 -0.000001 0.000010 0.000057 9 H -0.001456 0.000347 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001257 -0.001717 0.000006 0.000004 0.000001 0.000028 11 H 0.001465 0.002836 0.000005 -0.000016 0.000015 0.001411 12 F -0.023657 -0.020180 0.003300 -0.000235 -0.000506 -0.003757 13 C 5.538006 0.072958 -0.069249 -0.028821 -0.045851 0.413293 14 C 0.072958 5.339729 0.444855 0.396364 0.415653 -0.026649 15 H -0.069249 0.444855 0.548026 -0.031165 -0.031761 -0.005114 16 H -0.028821 0.396364 -0.031165 0.586966 -0.032773 -0.007449 17 H -0.045851 0.415653 -0.031761 -0.032773 0.577227 0.007496 18 H 0.413293 -0.026649 -0.005114 -0.007449 0.007496 0.572383 19 H 0.377758 -0.039711 0.007429 -0.007858 -0.005861 -0.035209 20 H -0.004150 0.001945 0.000073 0.000009 -0.000203 -0.000101 21 H 0.009779 -0.002885 0.000086 -0.000100 0.000594 -0.000046 19 20 21 1 C -0.000915 0.396292 0.374002 2 Si 0.001458 -0.029212 -0.010491 3 C 0.007521 -0.001324 -0.014340 4 C -0.006366 0.014097 0.013419 5 C -0.001755 -0.015472 -0.035369 6 H 0.000031 -0.001320 -0.012363 7 H 0.000001 -0.008464 0.007510 8 H 0.000171 -0.000139 0.001015 9 H 0.000022 -0.000178 -0.000135 10 H 0.000037 0.000021 -0.000134 11 H 0.000435 0.000007 -0.000175 12 F 0.002383 -0.002607 0.000626 13 C 0.377758 -0.004150 0.009779 14 C -0.039711 0.001945 -0.002885 15 H 0.007429 0.000073 0.000086 16 H -0.007858 0.000009 -0.000100 17 H -0.005861 -0.000203 0.000594 18 H -0.035209 -0.000101 -0.000046 19 H 0.579791 0.000100 -0.000067 20 H 0.000100 0.561017 -0.031809 21 H -0.000067 -0.031809 0.577889 Mulliken charges: 1 1 C -0.718559 2 Si 1.663318 3 C -0.680822 4 C -0.183748 5 C -0.131209 6 H 0.100075 7 H 0.111680 8 H 0.105161 9 H 0.100206 10 H 0.131941 11 H 0.114522 12 F -0.530623 13 C -0.452066 14 C -0.496174 15 H 0.139312 16 H 0.116579 17 H 0.121363 18 H 0.124024 19 H 0.120605 20 H 0.121418 21 H 0.122995 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.474146 2 Si 1.663318 3 C -0.434358 4 C 0.021619 5 C 0.080546 12 F -0.530623 13 C -0.207437 14 C -0.118920 APT charges: 1 1 C -0.294686 2 Si 1.581664 3 C -0.291367 4 C 0.115224 5 C 0.120510 6 H -0.059628 7 H -0.039901 8 H -0.044826 9 H -0.054473 10 H -0.019671 11 H -0.002786 12 F -0.695680 13 C -0.277078 14 C 0.091404 15 H -0.007702 16 H -0.046779 17 H -0.015230 18 H -0.026193 19 H -0.013899 20 H -0.008521 21 H -0.010382 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313589 2 Si 1.581664 3 C -0.313825 4 C 0.015925 5 C 0.020981 12 F -0.695680 13 C -0.317170 14 C 0.021693 Electronic spatial extent (au): = 1312.5325 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3944 Y= 0.5038 Z= -1.7661 Tot= 1.8784 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2800 YY= -57.9082 ZZ= -60.6523 XY= 0.3481 XZ= -1.9441 YZ= 1.3254 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3335 YY= 0.7053 ZZ= -2.0388 XY= 0.3481 XZ= -1.9441 YZ= 1.3254 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0565 YYY= -6.4644 ZZZ= 4.9960 XYY= 2.1089 XXY= -3.2721 XXZ= 4.4448 XZZ= -1.2421 YZZ= 2.0571 YYZ= 3.0964 XYZ= 2.4037 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.2447 YYYY= -363.4619 ZZZZ= -288.8199 XXXY= -7.5047 XXXZ= 3.9783 YYYX= -6.4452 YYYZ= -8.9348 ZZZX= 2.2600 ZZZY= -3.1494 XXYY= -256.2262 XXZZ= -242.0336 YYZZ= -107.1440 XXYZ= -5.0637 YYXZ= 1.6709 ZZXY= 1.3282 N-N= 4.849829158374D+02 E-N=-2.446317115551D+03 KE= 6.240410009874D+02 Exact polarizability: 108.053 0.788 88.508 -0.626 2.806 80.886 Approx polarizability: 132.814 -0.432 124.772 -0.198 0.462 122.077 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000093030 -0.000057932 0.000000778 2 14 0.000374263 -0.000022813 0.000042081 3 6 0.000022149 0.000158350 0.000004325 4 6 -0.000087801 0.000041333 -0.000026452 5 6 -0.000133232 -0.000002297 -0.000009680 6 1 -0.000005236 0.000003834 -0.000001650 7 1 -0.000015885 -0.000000608 -0.000002351 8 1 -0.000013338 0.000004745 -0.000002802 9 1 -0.000002446 -0.000007637 0.000000396 10 1 0.000003649 0.000020635 0.000006478 11 1 -0.000004112 0.000003184 0.000006530 12 9 -0.000049568 -0.000037714 0.000168635 13 6 0.000097788 -0.000092999 -0.000170236 14 6 -0.000053360 -0.000013809 0.000006140 15 1 -0.000017989 -0.000000511 0.000004963 16 1 0.000006375 0.000013168 0.000015279 17 1 -0.000017289 -0.000004637 0.000000795 18 1 0.000012412 -0.000005004 -0.000026271 19 1 0.000000192 0.000004903 -0.000008643 20 1 -0.000011435 0.000003932 -0.000005077 21 1 -0.000012106 -0.000008121 -0.000003237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374263 RMS 0.000068327 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 10 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9442547787 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= -0.000038 -0.000042 0.000076 Rot= 1.000000 -0.000006 -0.000018 -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) = -626.034855758 A.U. after 7 cycles NFock= 7 Conv=0.33D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51689703D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.47D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.37D-02 2.39D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.20D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.87D-07 4.56D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.42D-10 1.70D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.28D-13 4.94D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.29D-16 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.49 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. ********************************************************************** Alpha occ. eigenvalues -- -66.10930 -24.64789 -10.17197 -10.17100 -10.16598 Alpha occ. eigenvalues -- -10.16078 -10.15281 -10.15259 -5.27931 -3.64009 Alpha occ. eigenvalues -- -3.63662 -3.63589 -1.16478 -0.80774 -0.76045 Alpha occ. eigenvalues -- -0.71203 -0.65211 -0.62027 -0.57007 -0.51460 Alpha occ. eigenvalues -- -0.47205 -0.46753 -0.44924 -0.44091 -0.43054 Alpha occ. eigenvalues -- -0.41328 -0.40905 -0.39086 -0.37099 -0.36567 Alpha occ. eigenvalues -- -0.35562 -0.35474 -0.34010 -0.33069 -0.28827 Alpha occ. eigenvalues -- -0.28372 Alpha virt. eigenvalues -- -0.00748 0.00509 0.01397 0.01889 0.03326 Alpha virt. eigenvalues -- 0.03656 0.04072 0.05094 0.05546 0.05896 Alpha virt. eigenvalues -- 0.06266 0.07219 0.08214 0.08565 0.08832 Alpha virt. eigenvalues -- 0.09914 0.10347 0.10759 0.11363 0.11568 Alpha virt. eigenvalues -- 0.11925 0.12467 0.12822 0.13472 0.14434 Alpha virt. eigenvalues -- 0.14674 0.15241 0.15687 0.16233 0.16396 Alpha virt. eigenvalues -- 0.17197 0.18172 0.20081 0.20548 0.20811 Alpha virt. eigenvalues -- 0.21158 0.22849 0.22939 0.24349 0.24933 Alpha virt. eigenvalues -- 0.25706 0.26265 0.26758 0.28083 0.29521 Alpha virt. eigenvalues -- 0.30327 0.30517 0.30937 0.32905 0.33439 Alpha virt. eigenvalues -- 0.33970 0.35525 0.36190 0.36941 0.37656 Alpha virt. eigenvalues -- 0.39795 0.41176 0.42061 0.42238 0.43500 Alpha virt. eigenvalues -- 0.44423 0.46196 0.46710 0.47226 0.48903 Alpha virt. eigenvalues -- 0.51204 0.51343 0.52116 0.54719 0.55193 Alpha virt. eigenvalues -- 0.55738 0.57297 0.58162 0.60239 0.60989 Alpha virt. eigenvalues -- 0.62156 0.62995 0.63679 0.63860 0.65069 Alpha virt. eigenvalues -- 0.66341 0.67075 0.67315 0.70545 0.70850 Alpha virt. eigenvalues -- 0.71912 0.72290 0.73412 0.74252 0.75122 Alpha virt. eigenvalues -- 0.75439 0.76416 0.77441 0.80267 0.80933 Alpha virt. eigenvalues -- 0.83232 0.85827 0.86584 0.88219 0.89284 Alpha virt. eigenvalues -- 0.92258 0.94070 0.95523 0.97473 0.98423 Alpha virt. eigenvalues -- 1.03977 1.05346 1.06684 1.08577 1.09047 Alpha virt. eigenvalues -- 1.13102 1.14720 1.15538 1.18222 1.18959 Alpha virt. eigenvalues -- 1.23319 1.23892 1.25464 1.27064 1.28424 Alpha virt. eigenvalues -- 1.29373 1.31085 1.32960 1.35478 1.36872 Alpha virt. eigenvalues -- 1.38144 1.38562 1.39954 1.43559 1.44093 Alpha virt. eigenvalues -- 1.46131 1.47683 1.48680 1.51028 1.52509 Alpha virt. eigenvalues -- 1.57142 1.65108 1.68271 1.69497 1.72961 Alpha virt. eigenvalues -- 1.73771 1.77943 1.80016 1.80570 1.82422 Alpha virt. eigenvalues -- 1.84283 1.86692 1.87275 1.88383 1.89868 Alpha virt. eigenvalues -- 1.91702 1.93581 1.98020 1.99887 2.02073 Alpha virt. eigenvalues -- 2.02890 2.07608 2.09192 2.12013 2.14096 Alpha virt. eigenvalues -- 2.16144 2.18114 2.19679 2.21547 2.22859 Alpha virt. eigenvalues -- 2.23711 2.25746 2.27150 2.28584 2.30666 Alpha virt. eigenvalues -- 2.32583 2.33645 2.35028 2.37582 2.38630 Alpha virt. eigenvalues -- 2.39602 2.42696 2.43720 2.46523 2.47298 Alpha virt. eigenvalues -- 2.51787 2.56363 2.57192 2.60927 2.64470 Alpha virt. eigenvalues -- 2.70411 2.73778 2.75549 2.76790 2.78085 Alpha virt. eigenvalues -- 2.80014 2.80948 2.81548 2.83489 2.84824 Alpha virt. eigenvalues -- 2.87109 2.90105 2.91242 2.98222 3.03596 Alpha virt. eigenvalues -- 3.12045 3.20659 3.21797 3.23708 3.26761 Alpha virt. eigenvalues -- 3.27647 3.28692 3.29467 3.32945 3.35922 Alpha virt. eigenvalues -- 3.40605 3.41893 3.44024 3.44738 3.47391 Alpha virt. eigenvalues -- 3.49562 3.51085 3.52599 3.54741 3.55474 Alpha virt. eigenvalues -- 3.55914 3.58767 3.60677 3.60852 3.63623 Alpha virt. eigenvalues -- 3.65333 3.65862 3.69934 3.72958 3.73941 Alpha virt. eigenvalues -- 3.80099 3.81730 3.85879 3.90908 3.93748 Alpha virt. eigenvalues -- 4.18905 4.19706 4.21155 4.23237 4.23795 Alpha virt. eigenvalues -- 4.27805 4.31096 4.39651 4.41617 4.42254 Alpha virt. eigenvalues -- 4.46365 5.97229 6.40388 6.43805 6.49431 Alpha virt. eigenvalues -- 9.10149 9.10295 9.23266 9.27065 9.46458 Alpha virt. eigenvalues -- 11.54714 11.66563 11.74034 23.85184 23.89538 Alpha virt. eigenvalues -- 23.96524 23.99480 24.01475 24.04324 66.89342 Alpha virt. eigenvalues -- 141.47462 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.761853 0.237975 0.014278 -0.053295 0.042299 -0.024148 2 Si 0.237975 11.529468 0.297954 -0.062855 -0.043025 0.001743 3 C 0.014278 0.297954 5.729341 0.092902 -0.067754 0.012243 4 C -0.053295 -0.062855 0.092902 5.300970 0.125522 -0.032566 5 C 0.042299 -0.043025 -0.067754 0.125522 5.382869 0.398923 6 H -0.024148 0.001743 0.012243 -0.032566 0.398923 0.608613 7 H -0.082078 0.018702 -0.009867 -0.049681 0.464234 -0.040266 8 H -0.008234 0.014284 -0.069845 0.453094 -0.054340 -0.008718 9 H 0.018691 0.003682 -0.018912 0.396599 -0.042654 -0.000700 10 H -0.015322 -0.006626 0.400851 -0.056456 0.020361 -0.000148 11 H 0.000942 -0.034205 0.383663 -0.018259 0.013687 -0.000188 12 F 0.049209 0.290509 0.017343 -0.008262 -0.025272 -0.000068 13 C -0.029958 0.268029 -0.077465 0.070920 -0.016950 -0.001003 14 C 0.043000 -0.112598 -0.003677 0.004049 -0.016856 -0.000152 15 H -0.001436 -0.002861 -0.000621 -0.000454 -0.000471 0.000001 16 H 0.000498 0.007058 0.000729 0.000305 -0.000072 -0.000000 17 H -0.005032 0.000116 -0.002000 -0.000482 0.001956 0.000007 18 H -0.000500 -0.031505 -0.010895 0.001041 0.001514 0.000008 19 H -0.000868 0.001309 0.007492 -0.006305 -0.001784 0.000031 20 H 0.396642 -0.029308 -0.001293 0.014089 -0.015775 -0.001330 21 H 0.373786 -0.010349 -0.014200 0.013230 -0.035244 -0.012313 7 8 9 10 11 12 1 C -0.082078 -0.008234 0.018691 -0.015322 0.000942 0.049209 2 Si 0.018702 0.014284 0.003682 -0.006626 -0.034205 0.290509 3 C -0.009867 -0.069845 -0.018912 0.400851 0.383663 0.017343 4 C -0.049681 0.453094 0.396599 -0.056456 -0.018259 -0.008262 5 C 0.464234 -0.054340 -0.042654 0.020361 0.013687 -0.025272 6 H -0.040266 -0.008718 -0.000700 -0.000148 -0.000188 -0.000068 7 H 0.588011 0.007967 -0.007883 0.000807 -0.000243 -0.000659 8 H 0.007967 0.604599 -0.040376 0.007608 -0.010755 -0.000153 9 H -0.007883 -0.040376 0.604987 -0.011590 -0.000662 -0.000045 10 H 0.000807 0.007608 -0.011590 0.563012 -0.030061 -0.001541 11 H -0.000243 -0.010755 -0.000662 -0.030061 0.575088 0.000668 12 F -0.000659 -0.000153 -0.000045 -0.001541 0.000668 9.252951 13 C 0.000842 -0.001105 -0.001453 -0.001243 0.001465 -0.023489 14 C -0.000692 -0.000116 0.000348 -0.001722 0.002821 -0.020229 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003298 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000235 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000507 18 H 0.000003 0.000057 -0.000001 0.000028 0.001405 -0.003724 19 H 0.000000 0.000168 0.000021 0.000037 0.000432 0.002369 20 H -0.008482 -0.000143 -0.000176 0.000019 0.000007 -0.002598 21 H 0.007518 0.001026 -0.000134 -0.000136 -0.000175 0.000629 13 14 15 16 17 18 1 C -0.029958 0.043000 -0.001436 0.000498 -0.005032 -0.000500 2 Si 0.268029 -0.112598 -0.002861 0.007058 0.000116 -0.031505 3 C -0.077465 -0.003677 -0.000621 0.000729 -0.002000 -0.010895 4 C 0.070920 0.004049 -0.000454 0.000305 -0.000482 0.001041 5 C -0.016950 -0.016856 -0.000471 -0.000072 0.001956 0.001514 6 H -0.001003 -0.000152 0.000001 -0.000000 0.000007 0.000008 7 H 0.000842 -0.000692 0.000003 -0.000000 0.000006 0.000003 8 H -0.001105 -0.000116 0.000003 -0.000001 0.000010 0.000057 9 H -0.001453 0.000348 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001243 -0.001722 0.000006 0.000004 0.000001 0.000028 11 H 0.001465 0.002821 0.000005 -0.000015 0.000015 0.001405 12 F -0.023489 -0.020229 0.003298 -0.000235 -0.000507 -0.003724 13 C 5.538226 0.072566 -0.069358 -0.028746 -0.045777 0.413472 14 C 0.072566 5.339580 0.444995 0.396255 0.415632 -0.026774 15 H -0.069358 0.444995 0.547980 -0.031157 -0.031765 -0.005090 16 H -0.028746 0.396255 -0.031157 0.586909 -0.032750 -0.007442 17 H -0.045777 0.415632 -0.031765 -0.032750 0.577155 0.007489 18 H 0.413472 -0.026774 -0.005090 -0.007442 0.007489 0.572256 19 H 0.377857 -0.039600 0.007424 -0.007826 -0.005891 -0.035206 20 H -0.004196 0.001992 0.000072 0.000009 -0.000203 -0.000100 21 H 0.009783 -0.002916 0.000086 -0.000100 0.000598 -0.000046 19 20 21 1 C -0.000868 0.396642 0.373786 2 Si 0.001309 -0.029308 -0.010349 3 C 0.007492 -0.001293 -0.014200 4 C -0.006305 0.014089 0.013230 5 C -0.001784 -0.015775 -0.035244 6 H 0.000031 -0.001330 -0.012313 7 H 0.000000 -0.008482 0.007518 8 H 0.000168 -0.000143 0.001026 9 H 0.000021 -0.000176 -0.000134 10 H 0.000037 0.000019 -0.000136 11 H 0.000432 0.000007 -0.000175 12 F 0.002369 -0.002598 0.000629 13 C 0.377857 -0.004196 0.009783 14 C -0.039600 0.001992 -0.002916 15 H 0.007424 0.000072 0.000086 16 H -0.007826 0.000009 -0.000100 17 H -0.005891 -0.000203 0.000598 18 H -0.035206 -0.000100 -0.000046 19 H 0.579613 0.000100 -0.000067 20 H 0.000100 0.561032 -0.031831 21 H -0.000067 -0.031831 0.578010 Mulliken charges: 1 1 C -0.718301 2 Si 1.662503 3 C -0.680265 4 C -0.184106 5 C -0.131166 6 H 0.100031 7 H 0.111758 8 H 0.104971 9 H 0.100258 10 H 0.132109 11 H 0.114365 12 F -0.530193 13 C -0.452418 14 C -0.495905 15 H 0.139339 16 H 0.116578 17 H 0.121423 18 H 0.124008 19 H 0.120692 20 H 0.121474 21 H 0.122844 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473983 2 Si 1.662503 3 C -0.433791 4 C 0.021123 5 C 0.080624 12 F -0.530193 13 C -0.207718 14 C -0.118565 APT charges: 1 1 C -0.294435 2 Si 1.581185 3 C -0.290902 4 C 0.115095 5 C 0.120627 6 H -0.059696 7 H -0.039940 8 H -0.044816 9 H -0.054400 10 H -0.019858 11 H -0.002995 12 F -0.695613 13 C -0.276961 14 C 0.091157 15 H -0.007641 16 H -0.046763 17 H -0.015172 18 H -0.026031 19 H -0.013829 20 H -0.008588 21 H -0.010424 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313447 2 Si 1.581185 3 C -0.313755 4 C 0.015880 5 C 0.020991 12 F -0.695613 13 C -0.316821 14 C 0.021581 Electronic spatial extent (au): = 1312.7267 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3882 Y= 0.5054 Z= -1.7650 Tot= 1.8766 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2742 YY= -57.9140 ZZ= -60.6564 XY= 0.3466 XZ= -1.9469 YZ= 1.3250 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3406 YY= 0.7009 ZZ= -2.0415 XY= 0.3466 XZ= -1.9469 YZ= 1.3250 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0856 YYY= -6.4515 ZZZ= 4.9848 XYY= 2.1279 XXY= -3.2756 XXZ= 4.4389 XZZ= -1.2339 YZZ= 2.0621 YYZ= 3.0918 XYZ= 2.4050 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.4509 YYYY= -363.2752 ZZZZ= -289.0054 XXXY= -7.4845 XXXZ= 3.8963 YYYX= -6.4920 YYYZ= -8.9069 ZZZX= 2.2163 ZZZY= -3.1437 XXYY= -256.2405 XXZZ= -242.1142 YYZZ= -107.1464 XXYZ= -5.0575 YYXZ= 1.6362 ZZXY= 1.3281 N-N= 4.849442547787D+02 E-N=-2.446237921597D+03 KE= 6.240396124181D+02 Exact polarizability: 108.075 0.789 88.504 -0.626 2.805 80.901 Approx polarizability: 132.846 -0.434 124.770 -0.198 0.459 122.103 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000137219 -0.000029958 0.000002057 2 14 -0.000049851 -0.000175341 -0.000089164 3 6 0.000098102 -0.000107092 0.000038316 4 6 0.000197601 0.000070214 0.000153299 5 6 -0.000175413 0.000168696 0.000092443 6 1 0.000000059 0.000007546 -0.000034673 7 1 -0.000040264 0.000044368 0.000006782 8 1 0.000052830 0.000021193 0.000024305 9 1 0.000016947 0.000006406 -0.000033618 10 1 0.000010668 -0.000031712 -0.000015192 11 1 0.000007511 0.000018157 -0.000018108 12 9 -0.000043040 0.000019573 -0.000048801 13 6 0.000039268 -0.000010474 -0.000042299 14 6 0.000019253 0.000005769 -0.000000908 15 1 -0.000000135 -0.000001004 0.000000305 16 1 0.000002945 0.000003960 0.000001809 17 1 -0.000000180 0.000000474 0.000002343 18 1 0.000005288 0.000000037 0.000000132 19 1 0.000008270 -0.000002963 -0.000005342 20 1 0.000007365 0.000014956 -0.000018224 21 1 -0.000020002 -0.000022808 -0.000015461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000197601 RMS 0.000061897 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 11 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9329500524 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= 0.000038 0.000042 -0.000076 Rot= 1.000000 0.000006 0.000018 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) = -626.034855758 A.U. after 7 cycles NFock= 7 Conv=0.34D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51640545D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.48D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.36D-02 2.39D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.18D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.87D-07 4.57D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.42D-10 1.70D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.27D-13 4.93D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.28D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.50 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. ********************************************************************** Alpha occ. eigenvalues -- -66.10930 -24.64785 -10.17198 -10.17099 -10.16599 Alpha occ. eigenvalues -- -10.16084 -10.15279 -10.15261 -5.27931 -3.64010 Alpha occ. eigenvalues -- -3.63662 -3.63589 -1.16477 -0.80774 -0.76043 Alpha occ. eigenvalues -- -0.71203 -0.65209 -0.62027 -0.57006 -0.51460 Alpha occ. eigenvalues -- -0.47208 -0.46750 -0.44924 -0.44090 -0.43050 Alpha occ. eigenvalues -- -0.41332 -0.40903 -0.39087 -0.37102 -0.36563 Alpha occ. eigenvalues -- -0.35565 -0.35472 -0.34007 -0.33069 -0.28828 Alpha occ. eigenvalues -- -0.28372 Alpha virt. eigenvalues -- -0.00750 0.00509 0.01397 0.01891 0.03326 Alpha virt. eigenvalues -- 0.03658 0.04072 0.05094 0.05549 0.05893 Alpha virt. eigenvalues -- 0.06265 0.07216 0.08215 0.08562 0.08834 Alpha virt. eigenvalues -- 0.09909 0.10346 0.10764 0.11361 0.11571 Alpha virt. eigenvalues -- 0.11921 0.12470 0.12823 0.13473 0.14441 Alpha virt. eigenvalues -- 0.14670 0.15238 0.15685 0.16230 0.16393 Alpha virt. eigenvalues -- 0.17198 0.18163 0.20080 0.20546 0.20800 Alpha virt. eigenvalues -- 0.21163 0.22861 0.22944 0.24353 0.24928 Alpha virt. eigenvalues -- 0.25710 0.26259 0.26761 0.28079 0.29527 Alpha virt. eigenvalues -- 0.30316 0.30509 0.30919 0.32893 0.33468 Alpha virt. eigenvalues -- 0.33968 0.35528 0.36193 0.36943 0.37660 Alpha virt. eigenvalues -- 0.39798 0.41178 0.42061 0.42231 0.43502 Alpha virt. eigenvalues -- 0.44428 0.46181 0.46710 0.47205 0.48903 Alpha virt. eigenvalues -- 0.51200 0.51347 0.52147 0.54722 0.55185 Alpha virt. eigenvalues -- 0.55712 0.57294 0.58140 0.60241 0.60993 Alpha virt. eigenvalues -- 0.62150 0.62999 0.63686 0.63861 0.65077 Alpha virt. eigenvalues -- 0.66346 0.67077 0.67326 0.70555 0.70846 Alpha virt. eigenvalues -- 0.71888 0.72304 0.73417 0.74234 0.75113 Alpha virt. eigenvalues -- 0.75447 0.76398 0.77449 0.80260 0.80932 Alpha virt. eigenvalues -- 0.83210 0.85859 0.86590 0.88238 0.89262 Alpha virt. eigenvalues -- 0.92226 0.94073 0.95546 0.97458 0.98424 Alpha virt. eigenvalues -- 1.04042 1.05333 1.06650 1.08550 1.09035 Alpha virt. eigenvalues -- 1.13146 1.14717 1.15517 1.18234 1.18941 Alpha virt. eigenvalues -- 1.23317 1.23891 1.25430 1.27058 1.28459 Alpha virt. eigenvalues -- 1.29363 1.31068 1.32934 1.35475 1.36880 Alpha virt. eigenvalues -- 1.38133 1.38588 1.39960 1.43554 1.44072 Alpha virt. eigenvalues -- 1.46135 1.47687 1.48674 1.51042 1.52508 Alpha virt. eigenvalues -- 1.57108 1.65113 1.68314 1.69468 1.72967 Alpha virt. eigenvalues -- 1.73794 1.77961 1.80033 1.80509 1.82434 Alpha virt. eigenvalues -- 1.84298 1.86691 1.87276 1.88360 1.89884 Alpha virt. eigenvalues -- 1.91662 1.93544 1.98027 1.99881 2.02062 Alpha virt. eigenvalues -- 2.02927 2.07598 2.09222 2.11992 2.14069 Alpha virt. eigenvalues -- 2.16153 2.18093 2.19688 2.21550 2.22846 Alpha virt. eigenvalues -- 2.23676 2.25756 2.27145 2.28573 2.30720 Alpha virt. eigenvalues -- 2.32578 2.33643 2.34989 2.37579 2.38637 Alpha virt. eigenvalues -- 2.39604 2.42694 2.43680 2.46492 2.47299 Alpha virt. eigenvalues -- 2.51835 2.56461 2.57203 2.60872 2.64467 Alpha virt. eigenvalues -- 2.70416 2.73811 2.75541 2.76763 2.78130 Alpha virt. eigenvalues -- 2.80010 2.80946 2.81536 2.83474 2.84840 Alpha virt. eigenvalues -- 2.87116 2.90136 2.91178 2.98229 3.03605 Alpha virt. eigenvalues -- 3.12015 3.20630 3.21818 3.23706 3.26798 Alpha virt. eigenvalues -- 3.27623 3.28650 3.29449 3.32883 3.36022 Alpha virt. eigenvalues -- 3.40580 3.41875 3.44015 3.44723 3.47429 Alpha virt. eigenvalues -- 3.49570 3.51073 3.52604 3.54699 3.55485 Alpha virt. eigenvalues -- 3.55915 3.58785 3.60681 3.60855 3.63583 Alpha virt. eigenvalues -- 3.65361 3.65867 3.69905 3.72933 3.73975 Alpha virt. eigenvalues -- 3.80073 3.81735 3.85855 3.90945 3.93744 Alpha virt. eigenvalues -- 4.18899 4.19720 4.21134 4.23238 4.23798 Alpha virt. eigenvalues -- 4.27805 4.31090 4.39686 4.41648 4.42175 Alpha virt. eigenvalues -- 4.46354 5.97226 6.40393 6.43808 6.49439 Alpha virt. eigenvalues -- 9.10154 9.10298 9.23274 9.27073 9.46474 Alpha virt. eigenvalues -- 11.54711 11.66557 11.74047 23.85181 23.89528 Alpha virt. eigenvalues -- 23.96527 23.99477 24.01470 24.04326 66.89346 Alpha virt. eigenvalues -- 141.47459 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.760415 0.239492 0.014045 -0.054126 0.042175 -0.024246 2 Si 0.239492 11.529096 0.297486 -0.063679 -0.042618 0.001733 3 C 0.014045 0.297486 5.729878 0.092684 -0.066204 0.012074 4 C -0.054126 -0.063679 0.092684 5.301242 0.125153 -0.032665 5 C 0.042175 -0.042618 -0.066204 0.125153 5.383476 0.399375 6 H -0.024246 0.001733 0.012074 -0.032665 0.399375 0.608668 7 H -0.081428 0.018543 -0.009767 -0.049392 0.463504 -0.040351 8 H -0.008239 0.014336 -0.070205 0.453703 -0.054754 -0.008820 9 H 0.018860 0.003652 -0.018851 0.396228 -0.042589 -0.000697 10 H -0.015166 -0.006555 0.400769 -0.056112 0.020058 -0.000146 11 H 0.000968 -0.034223 0.383728 -0.018240 0.013515 -0.000183 12 F 0.049278 0.290426 0.017266 -0.008116 -0.025471 -0.000071 13 C -0.030148 0.267953 -0.077340 0.071123 -0.017304 -0.000992 14 C 0.043064 -0.112897 -0.003786 0.004203 -0.016696 -0.000151 15 H -0.001456 -0.002843 -0.000621 -0.000461 -0.000464 0.000001 16 H 0.000500 0.007071 0.000729 0.000308 -0.000080 -0.000000 17 H -0.005011 0.000111 -0.002003 -0.000496 0.001969 0.000007 18 H -0.000494 -0.031353 -0.010948 0.001026 0.001542 0.000008 19 H -0.000928 0.001369 0.007502 -0.006361 -0.001753 0.000031 20 H 0.396274 -0.029285 -0.001274 0.014214 -0.015552 -0.001307 21 H 0.374214 -0.010648 -0.014387 0.013525 -0.035654 -0.012423 7 8 9 10 11 12 1 C -0.081428 -0.008239 0.018860 -0.015166 0.000968 0.049278 2 Si 0.018543 0.014336 0.003652 -0.006555 -0.034223 0.290426 3 C -0.009767 -0.070205 -0.018851 0.400769 0.383728 0.017266 4 C -0.049392 0.453703 0.396228 -0.056112 -0.018240 -0.008116 5 C 0.463504 -0.054754 -0.042589 0.020058 0.013515 -0.025471 6 H -0.040351 -0.008820 -0.000697 -0.000146 -0.000183 -0.000071 7 H 0.588017 0.007966 -0.007785 0.000820 -0.000248 -0.000643 8 H 0.007966 0.604643 -0.040286 0.007619 -0.010856 -0.000155 9 H -0.007785 -0.040286 0.604912 -0.011490 -0.000677 -0.000046 10 H 0.000820 0.007619 -0.011490 0.563072 -0.030117 -0.001553 11 H -0.000248 -0.010856 -0.000677 -0.030117 0.575153 0.000670 12 F -0.000643 -0.000155 -0.000046 -0.001553 0.000670 9.253452 13 C 0.000837 -0.001151 -0.001453 -0.001276 0.001471 -0.023514 14 C -0.000693 -0.000127 0.000348 -0.001707 0.002826 -0.020145 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003297 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000234 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000509 18 H 0.000003 0.000057 -0.000001 0.000030 0.001412 -0.003721 19 H 0.000001 0.000174 0.000022 0.000038 0.000434 0.002364 20 H -0.008419 -0.000136 -0.000180 0.000021 0.000007 -0.002602 21 H 0.007506 0.000998 -0.000134 -0.000136 -0.000178 0.000632 13 14 15 16 17 18 1 C -0.030148 0.043064 -0.001456 0.000500 -0.005011 -0.000494 2 Si 0.267953 -0.112897 -0.002843 0.007071 0.000111 -0.031353 3 C -0.077340 -0.003786 -0.000621 0.000729 -0.002003 -0.010948 4 C 0.071123 0.004203 -0.000461 0.000308 -0.000496 0.001026 5 C -0.017304 -0.016696 -0.000464 -0.000080 0.001969 0.001542 6 H -0.000992 -0.000151 0.000001 -0.000000 0.000007 0.000008 7 H 0.000837 -0.000693 0.000003 -0.000000 0.000006 0.000003 8 H -0.001151 -0.000127 0.000003 -0.000001 0.000010 0.000057 9 H -0.001453 0.000348 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001276 -0.001707 0.000006 0.000004 0.000001 0.000030 11 H 0.001471 0.002826 0.000005 -0.000015 0.000015 0.001412 12 F -0.023514 -0.020145 0.003297 -0.000234 -0.000509 -0.003721 13 C 5.537578 0.073012 -0.069295 -0.028799 -0.045803 0.413340 14 C 0.073012 5.339270 0.444927 0.396302 0.415646 -0.026762 15 H -0.069295 0.444927 0.547965 -0.031153 -0.031756 -0.005100 16 H -0.028799 0.396302 -0.031153 0.586895 -0.032753 -0.007435 17 H -0.045803 0.415646 -0.031756 -0.032753 0.577126 0.007488 18 H 0.413340 -0.026762 -0.005100 -0.007435 0.007488 0.572241 19 H 0.377943 -0.039666 0.007423 -0.007823 -0.005876 -0.035221 20 H -0.004151 0.001951 0.000073 0.000009 -0.000203 -0.000100 21 H 0.009861 -0.002913 0.000086 -0.000100 0.000589 -0.000047 19 20 21 1 C -0.000928 0.396274 0.374214 2 Si 0.001369 -0.029285 -0.010648 3 C 0.007502 -0.001274 -0.014387 4 C -0.006361 0.014214 0.013525 5 C -0.001753 -0.015552 -0.035654 6 H 0.000031 -0.001307 -0.012423 7 H 0.000001 -0.008419 0.007506 8 H 0.000174 -0.000136 0.000998 9 H 0.000022 -0.000180 -0.000134 10 H 0.000038 0.000021 -0.000136 11 H 0.000434 0.000007 -0.000178 12 F 0.002364 -0.002602 0.000632 13 C 0.377943 -0.004151 0.009861 14 C -0.039666 0.001951 -0.002913 15 H 0.007423 0.000073 0.000086 16 H -0.007823 0.000009 -0.000100 17 H -0.005876 -0.000203 0.000589 18 H -0.035221 -0.000100 -0.000047 19 H 0.579639 0.000100 -0.000066 20 H 0.000100 0.561081 -0.031799 21 H -0.000066 -0.031799 0.577953 Mulliken charges: 1 1 C -0.718044 2 Si 1.662832 3 C -0.680776 4 C -0.183761 5 C -0.131630 6 H 0.100156 7 H 0.111519 8 H 0.105223 9 H 0.100166 10 H 0.131818 11 H 0.114534 12 F -0.530606 13 C -0.451891 14 C -0.496006 15 H 0.139358 16 H 0.116576 17 H 0.121443 18 H 0.124034 19 H 0.120655 20 H 0.121279 21 H 0.123120 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473645 2 Si 1.662832 3 C -0.434424 4 C 0.021629 5 C 0.080045 12 F -0.530606 13 C -0.207202 14 C -0.118628 APT charges: 1 1 C -0.293909 2 Si 1.581136 3 C -0.291471 4 C 0.115436 5 C 0.120300 6 H -0.059529 7 H -0.039912 8 H -0.044889 9 H -0.054567 10 H -0.019693 11 H -0.002837 12 F -0.695687 13 C -0.276667 14 C 0.091119 15 H -0.007633 16 H -0.046742 17 H -0.015168 18 H -0.026103 19 H -0.013845 20 H -0.008738 21 H -0.010600 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313247 2 Si 1.581136 3 C -0.314001 4 C 0.015979 5 C 0.020858 12 F -0.695687 13 C -0.316615 14 C 0.021577 Electronic spatial extent (au): = 1312.7796 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3873 Y= 0.5032 Z= -1.7688 Tot= 1.8793 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2739 YY= -57.9113 ZZ= -60.6564 XY= 0.3433 XZ= -1.9447 YZ= 1.3240 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3400 YY= 0.7026 ZZ= -2.0426 XY= 0.3433 XZ= -1.9447 YZ= 1.3240 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0928 YYY= -6.4835 ZZZ= 5.0008 XYY= 2.1129 XXY= -3.2654 XXZ= 4.4457 XZZ= -1.2351 YZZ= 2.0533 YYZ= 3.0992 XYZ= 2.4056 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.4054 YYYY= -363.5036 ZZZZ= -288.9489 XXXY= -7.3107 XXXZ= 4.0349 YYYX= -6.2569 YYYZ= -8.9271 ZZZX= 2.3224 ZZZY= -3.1449 XXYY= -256.2413 XXZZ= -242.0801 YYZZ= -107.1651 XXYZ= -5.0569 YYXZ= 1.7047 ZZXY= 1.3882 N-N= 4.849329500524D+02 E-N=-2.446215057396D+03 KE= 6.240392340064D+02 Exact polarizability: 108.076 0.770 88.516 -0.640 2.807 80.899 Approx polarizability: 132.850 -0.457 124.784 -0.221 0.463 122.101 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000137589 0.000031659 -0.000000628 2 14 0.000050528 0.000175034 0.000089118 3 6 -0.000097562 0.000104155 -0.000040219 4 6 -0.000200736 -0.000071435 -0.000155588 5 6 0.000172055 -0.000167498 -0.000091689 6 1 0.000001246 -0.000011381 0.000036568 7 1 0.000040627 -0.000045444 -0.000009552 8 1 -0.000052942 -0.000021829 -0.000021924 9 1 -0.000013293 -0.000005792 0.000031984 10 1 -0.000009653 0.000031573 0.000012534 11 1 -0.000007020 -0.000016778 0.000018294 12 9 0.000042956 -0.000020477 0.000048363 13 6 -0.000038945 0.000011504 0.000042221 14 6 -0.000019401 -0.000004557 0.000001677 15 1 -0.000000088 0.000001670 0.000000398 16 1 -0.000002957 -0.000002078 -0.000000882 17 1 -0.000000333 0.000000587 -0.000000955 18 1 -0.000004626 0.000001196 -0.000000569 19 1 -0.000007884 0.000004473 0.000005533 20 1 -0.000008639 -0.000016812 0.000017720 21 1 0.000019078 0.000022228 0.000017595 ------------------------------------------------------------------- Cartesian Forces: Max 0.000200736 RMS 0.000061892 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 11 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.8200873855 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= 0.000008 0.000023 -0.000026 Rot= 1.000000 -0.000039 0.000006 -0.000009 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) = -626.034855069 A.U. after 7 cycles NFock= 7 Conv=0.39D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51818837D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.79D+01 1.47D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.37D-02 2.39D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.17D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.88D-07 4.58D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.43D-10 1.70D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.28D-13 4.94D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.28D-16 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.54 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. ********************************************************************** Alpha occ. eigenvalues -- -66.10960 -24.64791 -10.17199 -10.17102 -10.16598 Alpha occ. eigenvalues -- -10.16091 -10.15295 -10.15270 -5.27954 -3.64033 Alpha occ. eigenvalues -- -3.63685 -3.63613 -1.16473 -0.80769 -0.76034 Alpha occ. eigenvalues -- -0.71205 -0.65202 -0.62021 -0.57004 -0.51462 Alpha occ. eigenvalues -- -0.47204 -0.46749 -0.44918 -0.44085 -0.43054 Alpha occ. eigenvalues -- -0.41332 -0.40902 -0.39078 -0.37096 -0.36562 Alpha occ. eigenvalues -- -0.35561 -0.35481 -0.34010 -0.33069 -0.28819 Alpha occ. eigenvalues -- -0.28374 Alpha virt. eigenvalues -- -0.00748 0.00507 0.01396 0.01890 0.03323 Alpha virt. eigenvalues -- 0.03647 0.04071 0.05094 0.05546 0.05894 Alpha virt. eigenvalues -- 0.06263 0.07215 0.08214 0.08563 0.08831 Alpha virt. eigenvalues -- 0.09907 0.10345 0.10760 0.11359 0.11567 Alpha virt. eigenvalues -- 0.11921 0.12461 0.12820 0.13471 0.14436 Alpha virt. eigenvalues -- 0.14670 0.15236 0.15672 0.16227 0.16390 Alpha virt. eigenvalues -- 0.17194 0.18166 0.20071 0.20549 0.20793 Alpha virt. eigenvalues -- 0.21158 0.22836 0.22941 0.24344 0.24933 Alpha virt. eigenvalues -- 0.25707 0.26254 0.26755 0.28080 0.29525 Alpha virt. eigenvalues -- 0.30313 0.30510 0.30918 0.32896 0.33445 Alpha virt. eigenvalues -- 0.33948 0.35522 0.36183 0.36928 0.37645 Alpha virt. eigenvalues -- 0.39786 0.41170 0.42061 0.42238 0.43488 Alpha virt. eigenvalues -- 0.44421 0.46183 0.46714 0.47210 0.48899 Alpha virt. eigenvalues -- 0.51186 0.51331 0.52134 0.54713 0.55189 Alpha virt. eigenvalues -- 0.55727 0.57298 0.58149 0.60240 0.60987 Alpha virt. eigenvalues -- 0.62140 0.62994 0.63680 0.63863 0.65065 Alpha virt. eigenvalues -- 0.66325 0.67070 0.67319 0.70525 0.70845 Alpha virt. eigenvalues -- 0.71899 0.72283 0.73418 0.74221 0.75110 Alpha virt. eigenvalues -- 0.75425 0.76368 0.77426 0.80226 0.80914 Alpha virt. eigenvalues -- 0.83222 0.85821 0.86568 0.88190 0.89283 Alpha virt. eigenvalues -- 0.92200 0.94058 0.95544 0.97450 0.98416 Alpha virt. eigenvalues -- 1.04004 1.05312 1.06658 1.08547 1.09012 Alpha virt. eigenvalues -- 1.13088 1.14717 1.15516 1.18221 1.18937 Alpha virt. eigenvalues -- 1.23302 1.23883 1.25420 1.27050 1.28441 Alpha virt. eigenvalues -- 1.29344 1.31071 1.32927 1.35452 1.36856 Alpha virt. eigenvalues -- 1.38137 1.38554 1.39951 1.43542 1.44093 Alpha virt. eigenvalues -- 1.46122 1.47694 1.48658 1.51035 1.52499 Alpha virt. eigenvalues -- 1.57091 1.65107 1.68268 1.69449 1.72981 Alpha virt. eigenvalues -- 1.73798 1.77951 1.80006 1.80526 1.82448 Alpha virt. eigenvalues -- 1.84272 1.86698 1.87267 1.88362 1.89857 Alpha virt. eigenvalues -- 1.91690 1.93556 1.97972 1.99876 2.01986 Alpha virt. eigenvalues -- 2.02884 2.07578 2.09184 2.11990 2.14049 Alpha virt. eigenvalues -- 2.16137 2.18070 2.19688 2.21524 2.22836 Alpha virt. eigenvalues -- 2.23667 2.25719 2.27164 2.28547 2.30695 Alpha virt. eigenvalues -- 2.32572 2.33650 2.35003 2.37580 2.38631 Alpha virt. eigenvalues -- 2.39589 2.42659 2.43697 2.46505 2.47294 Alpha virt. eigenvalues -- 2.51794 2.56368 2.57182 2.60862 2.64470 Alpha virt. eigenvalues -- 2.70416 2.73767 2.75541 2.76758 2.78105 Alpha virt. eigenvalues -- 2.80001 2.80939 2.81551 2.83446 2.84817 Alpha virt. eigenvalues -- 2.87075 2.90087 2.91202 2.98209 3.03545 Alpha virt. eigenvalues -- 3.11984 3.20588 3.21740 3.23692 3.26754 Alpha virt. eigenvalues -- 3.27579 3.28650 3.29437 3.32870 3.35933 Alpha virt. eigenvalues -- 3.40572 3.41878 3.44026 3.44704 3.47364 Alpha virt. eigenvalues -- 3.49548 3.51060 3.52565 3.54710 3.55465 Alpha virt. eigenvalues -- 3.55891 3.58743 3.60655 3.60831 3.63568 Alpha virt. eigenvalues -- 3.65328 3.65842 3.69897 3.72932 3.73922 Alpha virt. eigenvalues -- 3.80018 3.81745 3.85829 3.90912 3.93735 Alpha virt. eigenvalues -- 4.18909 4.19702 4.21123 4.23230 4.23797 Alpha virt. eigenvalues -- 4.27807 4.31110 4.39646 4.41585 4.42164 Alpha virt. eigenvalues -- 4.46330 5.97124 6.40385 6.43798 6.49426 Alpha virt. eigenvalues -- 9.10138 9.10282 9.23239 9.27025 9.46421 Alpha virt. eigenvalues -- 11.54683 11.66501 11.73991 23.85169 23.89507 Alpha virt. eigenvalues -- 23.96500 23.99464 24.01460 24.04308 66.89320 Alpha virt. eigenvalues -- 141.47335 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.762095 0.238117 0.015574 -0.054358 0.041466 -0.024182 2 Si 0.238117 11.530336 0.297822 -0.063152 -0.042688 0.001797 3 C 0.015574 0.297822 5.727922 0.093222 -0.067574 0.012102 4 C -0.054358 -0.063152 0.093222 5.300822 0.125555 -0.032594 5 C 0.041466 -0.042688 -0.067574 0.125555 5.383429 0.399100 6 H -0.024182 0.001797 0.012102 -0.032594 0.399100 0.608570 7 H -0.081891 0.018674 -0.009936 -0.049548 0.464053 -0.040281 8 H -0.008374 0.014340 -0.070073 0.453571 -0.054567 -0.008737 9 H 0.018687 0.003728 -0.018914 0.396391 -0.042550 -0.000714 10 H -0.015257 -0.006578 0.400729 -0.055930 0.020077 -0.000147 11 H 0.000890 -0.034239 0.383678 -0.018216 0.013629 -0.000186 12 F 0.049450 0.290343 0.017403 -0.008327 -0.025466 -0.000069 13 C -0.029953 0.267669 -0.076872 0.070836 -0.017189 -0.000998 14 C 0.042995 -0.112474 -0.003671 0.004092 -0.016753 -0.000152 15 H -0.001448 -0.002854 -0.000624 -0.000456 -0.000464 0.000001 16 H 0.000499 0.007070 0.000725 0.000305 -0.000077 -0.000000 17 H -0.005051 0.000123 -0.002007 -0.000482 0.001976 0.000007 18 H -0.000517 -0.031344 -0.010895 0.001033 0.001540 0.000008 19 H -0.000892 0.001338 0.007437 -0.006300 -0.001772 0.000031 20 H 0.396373 -0.029194 -0.001345 0.014148 -0.015623 -0.001315 21 H 0.374168 -0.010489 -0.014268 0.013303 -0.035353 -0.012323 7 8 9 10 11 12 1 C -0.081891 -0.008374 0.018687 -0.015257 0.000890 0.049450 2 Si 0.018674 0.014340 0.003728 -0.006578 -0.034239 0.290343 3 C -0.009936 -0.070073 -0.018914 0.400729 0.383678 0.017403 4 C -0.049548 0.453571 0.396391 -0.055930 -0.018216 -0.008327 5 C 0.464053 -0.054567 -0.042550 0.020077 0.013629 -0.025466 6 H -0.040281 -0.008737 -0.000714 -0.000147 -0.000186 -0.000069 7 H 0.588003 0.007974 -0.007817 0.000822 -0.000246 -0.000656 8 H 0.007974 0.604611 -0.040307 0.007605 -0.010866 -0.000155 9 H -0.007817 -0.040307 0.604894 -0.011516 -0.000656 -0.000045 10 H 0.000822 0.007605 -0.011516 0.563093 -0.030125 -0.001542 11 H -0.000246 -0.010866 -0.000656 -0.030125 0.575132 0.000669 12 F -0.000656 -0.000155 -0.000045 -0.001542 0.000669 9.252902 13 C 0.000838 -0.001124 -0.001450 -0.001236 0.001486 -0.023456 14 C -0.000691 -0.000122 0.000347 -0.001700 0.002821 -0.020176 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003296 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000233 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000507 18 H 0.000003 0.000057 -0.000001 0.000029 0.001405 -0.003699 19 H 0.000001 0.000171 0.000022 0.000037 0.000431 0.002358 20 H -0.008489 -0.000140 -0.000178 0.000022 0.000007 -0.002588 21 H 0.007508 0.001023 -0.000133 -0.000134 -0.000174 0.000622 13 14 15 16 17 18 1 C -0.029953 0.042995 -0.001448 0.000499 -0.005051 -0.000517 2 Si 0.267669 -0.112474 -0.002854 0.007070 0.000123 -0.031344 3 C -0.076872 -0.003671 -0.000624 0.000725 -0.002007 -0.010895 4 C 0.070836 0.004092 -0.000456 0.000305 -0.000482 0.001033 5 C -0.017189 -0.016753 -0.000464 -0.000077 0.001976 0.001540 6 H -0.000998 -0.000152 0.000001 -0.000000 0.000007 0.000008 7 H 0.000838 -0.000691 0.000003 -0.000000 0.000006 0.000003 8 H -0.001124 -0.000122 0.000003 -0.000001 0.000010 0.000057 9 H -0.001450 0.000347 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001236 -0.001700 0.000006 0.000004 0.000001 0.000029 11 H 0.001486 0.002821 0.000005 -0.000015 0.000015 0.001405 12 F -0.023456 -0.020176 0.003296 -0.000233 -0.000507 -0.003699 13 C 5.536307 0.073573 -0.069295 -0.028813 -0.045739 0.413525 14 C 0.073573 5.338418 0.444926 0.396316 0.415592 -0.026906 15 H -0.069295 0.444926 0.547980 -0.031148 -0.031767 -0.005085 16 H -0.028813 0.396316 -0.031148 0.586857 -0.032743 -0.007420 17 H -0.045739 0.415592 -0.031767 -0.032743 0.577150 0.007484 18 H 0.413525 -0.026906 -0.005085 -0.007420 0.007484 0.572233 19 H 0.378053 -0.039679 0.007421 -0.007802 -0.005892 -0.035237 20 H -0.004181 0.001974 0.000072 0.000009 -0.000202 -0.000099 21 H 0.009783 -0.002900 0.000087 -0.000100 0.000594 -0.000046 19 20 21 1 C -0.000892 0.396373 0.374168 2 Si 0.001338 -0.029194 -0.010489 3 C 0.007437 -0.001345 -0.014268 4 C -0.006300 0.014148 0.013303 5 C -0.001772 -0.015623 -0.035353 6 H 0.000031 -0.001315 -0.012323 7 H 0.000001 -0.008489 0.007508 8 H 0.000171 -0.000140 0.001023 9 H 0.000022 -0.000178 -0.000133 10 H 0.000037 0.000022 -0.000134 11 H 0.000431 0.000007 -0.000174 12 F 0.002358 -0.002588 0.000622 13 C 0.378053 -0.004181 0.009783 14 C -0.039679 0.001974 -0.002900 15 H 0.007421 0.000072 0.000087 16 H -0.007802 0.000009 -0.000100 17 H -0.005892 -0.000202 0.000594 18 H -0.035237 -0.000099 -0.000046 19 H 0.579654 0.000099 -0.000066 20 H 0.000099 0.561032 -0.031844 21 H -0.000066 -0.031844 0.577880 Mulliken charges: 1 1 C -0.718390 2 Si 1.661656 3 C -0.680434 4 C -0.183914 5 C -0.130748 6 H 0.100084 7 H 0.111672 8 H 0.105100 9 H 0.100213 10 H 0.131741 11 H 0.114556 12 F -0.530126 13 C -0.451766 14 C -0.495829 15 H 0.139340 16 H 0.116568 17 H 0.121432 18 H 0.123931 19 H 0.120589 20 H 0.121463 21 H 0.122863 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.474064 2 Si 1.661656 3 C -0.434138 4 C 0.021400 5 C 0.081007 12 F -0.530126 13 C -0.207246 14 C -0.118488 APT charges: 1 1 C -0.293685 2 Si 1.580657 3 C -0.290864 4 C 0.115129 5 C 0.120297 6 H -0.059627 7 H -0.039913 8 H -0.044852 9 H -0.054456 10 H -0.019750 11 H -0.003006 12 F -0.695723 13 C -0.276143 14 C 0.090859 15 H -0.007634 16 H -0.046745 17 H -0.015161 18 H -0.026178 19 H -0.013954 20 H -0.008760 21 H -0.010489 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.312934 2 Si 1.580657 3 C -0.313620 4 C 0.015821 5 C 0.020757 12 F -0.695723 13 C -0.316276 14 C 0.021319 Electronic spatial extent (au): = 1313.2508 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3903 Y= 0.5056 Z= -1.7667 Tot= 1.8786 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2762 YY= -57.9162 ZZ= -60.6611 XY= 0.3461 XZ= -1.9462 YZ= 1.3258 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3416 YY= 0.7016 ZZ= -2.0433 XY= 0.3461 XZ= -1.9462 YZ= 1.3258 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0742 YYY= -6.4668 ZZZ= 4.9968 XYY= 2.1111 XXY= -3.2705 XXZ= 4.4388 XZZ= -1.2365 YZZ= 2.0598 YYZ= 3.0976 XYZ= 2.4059 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.6269 YYYY= -363.6649 ZZZZ= -289.1110 XXXY= -7.4090 XXXZ= 3.9955 YYYX= -6.3843 YYYZ= -8.9578 ZZZX= 2.3000 ZZZY= -3.1426 XXYY= -256.3307 XXZZ= -242.1863 YYZZ= -107.2299 XXYZ= -5.0673 YYXZ= 1.6634 ZZXY= 1.3536 N-N= 4.848200873855D+02 E-N=-2.445982390774D+03 KE= 6.240337724755D+02 Exact polarizability: 108.136 0.776 88.547 -0.640 2.810 80.923 Approx polarizability: 132.934 -0.454 124.834 -0.217 0.467 122.136 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000061977 -0.000414989 0.000081557 2 14 0.000124288 0.000003665 -0.000140115 3 6 0.000216139 0.000236024 -0.000065335 4 6 0.000017413 0.000036968 -0.000005900 5 6 -0.000023396 -0.000009445 0.000041629 6 1 0.000028585 0.000014045 -0.000017571 7 1 -0.000030914 0.000014444 -0.000001916 8 1 -0.000017972 0.000008719 -0.000001342 9 1 0.000011334 -0.000018205 0.000011637 10 1 0.000033484 0.000065741 0.000034679 11 1 -0.000013385 -0.000026468 0.000026591 12 9 -0.000061423 0.000120064 -0.000201857 13 6 -0.000223206 0.000110823 0.000246247 14 6 -0.000093799 -0.000045523 0.000002910 15 1 0.000006629 -0.000002944 -0.000004052 16 1 -0.000021609 -0.000022458 -0.000014658 17 1 0.000009603 0.000001751 -0.000000868 18 1 -0.000028860 0.000005677 0.000031225 19 1 -0.000022668 -0.000004115 0.000018738 20 1 0.000023499 -0.000002063 -0.000022735 21 1 0.000004280 -0.000071712 -0.000018863 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414989 RMS 0.000092882 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 12 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 485.0572195393 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= -0.000008 -0.000023 0.000026 Rot= 1.000000 0.000039 -0.000006 0.000009 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) = -626.034855039 A.U. after 7 cycles NFock= 7 Conv=0.37D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51514244D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.77D+01 1.47D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.42D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.37D-02 2.40D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.20D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.86D-07 4.56D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.41D-10 1.70D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.27D-13 4.92D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.29D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.46 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. ********************************************************************** Alpha occ. eigenvalues -- -66.10900 -24.64783 -10.17195 -10.17097 -10.16599 Alpha occ. eigenvalues -- -10.16071 -10.15265 -10.15250 -5.27908 -3.63987 Alpha occ. eigenvalues -- -3.63639 -3.63566 -1.16482 -0.80779 -0.76054 Alpha occ. eigenvalues -- -0.71201 -0.65218 -0.62032 -0.57009 -0.51458 Alpha occ. eigenvalues -- -0.47209 -0.46753 -0.44930 -0.44095 -0.43051 Alpha occ. eigenvalues -- -0.41327 -0.40906 -0.39095 -0.37105 -0.36567 Alpha occ. eigenvalues -- -0.35565 -0.35464 -0.34007 -0.33068 -0.28837 Alpha occ. eigenvalues -- -0.28370 Alpha virt. eigenvalues -- -0.00749 0.00511 0.01397 0.01890 0.03328 Alpha virt. eigenvalues -- 0.03667 0.04073 0.05093 0.05549 0.05895 Alpha virt. eigenvalues -- 0.06268 0.07221 0.08216 0.08564 0.08835 Alpha virt. eigenvalues -- 0.09916 0.10347 0.10762 0.11366 0.11572 Alpha virt. eigenvalues -- 0.11926 0.12476 0.12825 0.13474 0.14439 Alpha virt. eigenvalues -- 0.14674 0.15243 0.15700 0.16236 0.16399 Alpha virt. eigenvalues -- 0.17201 0.18170 0.20089 0.20545 0.20818 Alpha virt. eigenvalues -- 0.21163 0.22874 0.22942 0.24358 0.24928 Alpha virt. eigenvalues -- 0.25710 0.26270 0.26764 0.28082 0.29524 Alpha virt. eigenvalues -- 0.30330 0.30517 0.30939 0.32902 0.33461 Alpha virt. eigenvalues -- 0.33990 0.35531 0.36200 0.36956 0.37670 Alpha virt. eigenvalues -- 0.39807 0.41184 0.42061 0.42231 0.43514 Alpha virt. eigenvalues -- 0.44430 0.46194 0.46706 0.47221 0.48907 Alpha virt. eigenvalues -- 0.51218 0.51360 0.52129 0.54729 0.55189 Alpha virt. eigenvalues -- 0.55723 0.57293 0.58153 0.60240 0.60995 Alpha virt. eigenvalues -- 0.62166 0.63000 0.63685 0.63858 0.65081 Alpha virt. eigenvalues -- 0.66363 0.67082 0.67322 0.70575 0.70850 Alpha virt. eigenvalues -- 0.71901 0.72312 0.73411 0.74265 0.75124 Alpha virt. eigenvalues -- 0.75461 0.76446 0.77464 0.80301 0.80951 Alpha virt. eigenvalues -- 0.83221 0.85864 0.86605 0.88268 0.89262 Alpha virt. eigenvalues -- 0.92283 0.94086 0.95525 0.97481 0.98431 Alpha virt. eigenvalues -- 1.04016 1.05367 1.06676 1.08581 1.09069 Alpha virt. eigenvalues -- 1.13159 1.14720 1.15540 1.18235 1.18963 Alpha virt. eigenvalues -- 1.23334 1.23899 1.25473 1.27072 1.28442 Alpha virt. eigenvalues -- 1.29393 1.31083 1.32966 1.35501 1.36897 Alpha virt. eigenvalues -- 1.38140 1.38597 1.39963 1.43570 1.44072 Alpha virt. eigenvalues -- 1.46144 1.47674 1.48696 1.51035 1.52518 Alpha virt. eigenvalues -- 1.57158 1.65113 1.68316 1.69516 1.72945 Alpha virt. eigenvalues -- 1.73767 1.77953 1.80043 1.80553 1.82408 Alpha virt. eigenvalues -- 1.84310 1.86685 1.87283 1.88380 1.89896 Alpha virt. eigenvalues -- 1.91673 1.93570 1.98076 1.99892 2.02148 Alpha virt. eigenvalues -- 2.02934 2.07628 2.09230 2.12015 2.14115 Alpha virt. eigenvalues -- 2.16159 2.18138 2.19679 2.21574 2.22869 Alpha virt. eigenvalues -- 2.23720 2.25785 2.27131 2.28610 2.30690 Alpha virt. eigenvalues -- 2.32588 2.33638 2.35015 2.37580 2.38636 Alpha virt. eigenvalues -- 2.39617 2.42732 2.43702 2.46509 2.47304 Alpha virt. eigenvalues -- 2.51827 2.56459 2.57208 2.60937 2.64467 Alpha virt. eigenvalues -- 2.70411 2.73822 2.75549 2.76795 2.78109 Alpha virt. eigenvalues -- 2.80024 2.80954 2.81533 2.83518 2.84847 Alpha virt. eigenvalues -- 2.87150 2.90154 2.91218 2.98242 3.03656 Alpha virt. eigenvalues -- 3.12077 3.20702 3.21874 3.23721 3.26806 Alpha virt. eigenvalues -- 3.27691 3.28691 3.29479 3.32958 3.36010 Alpha virt. eigenvalues -- 3.40613 3.41890 3.44013 3.44756 3.47457 Alpha virt. eigenvalues -- 3.49584 3.51097 3.52638 3.54730 3.55494 Alpha virt. eigenvalues -- 3.55939 3.58808 3.60703 3.60876 3.63639 Alpha virt. eigenvalues -- 3.65369 3.65884 3.69942 3.72962 3.73991 Alpha virt. eigenvalues -- 3.80154 3.81720 3.85905 3.90941 3.93757 Alpha virt. eigenvalues -- 4.18895 4.19723 4.21166 4.23246 4.23796 Alpha virt. eigenvalues -- 4.27803 4.31078 4.39695 4.41685 4.42257 Alpha virt. eigenvalues -- 4.46389 5.97332 6.40396 6.43815 6.49444 Alpha virt. eigenvalues -- 9.10165 9.10311 9.23301 9.27113 9.46511 Alpha virt. eigenvalues -- 11.54743 11.66620 11.74090 23.85196 23.89559 Alpha virt. eigenvalues -- 23.96551 23.99493 24.01485 24.04342 66.89369 Alpha virt. eigenvalues -- 141.47587 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.760164 0.239353 0.012736 -0.053068 0.043026 -0.024212 2 Si 0.239353 11.528238 0.297613 -0.063379 -0.042958 0.001680 3 C 0.012736 0.297613 5.731295 0.092375 -0.066380 0.012215 4 C -0.053068 -0.063379 0.092375 5.301368 0.125134 -0.032636 5 C 0.043026 -0.042958 -0.066380 0.125134 5.382883 0.399200 6 H -0.024212 0.001680 0.012215 -0.032636 0.399200 0.608710 7 H -0.081614 0.018570 -0.009697 -0.049524 0.463684 -0.040336 8 H -0.008098 0.014280 -0.069976 0.453224 -0.054528 -0.008801 9 H 0.018862 0.003607 -0.018850 0.396438 -0.042692 -0.000684 10 H -0.015229 -0.006603 0.400891 -0.056639 0.020342 -0.000147 11 H 0.001021 -0.034189 0.383713 -0.018284 0.013572 -0.000185 12 F 0.049033 0.290595 0.017202 -0.008049 -0.025274 -0.000071 13 C -0.030157 0.268315 -0.077935 0.071208 -0.017065 -0.000997 14 C 0.043068 -0.113021 -0.003792 0.004159 -0.016797 -0.000151 15 H -0.001443 -0.002849 -0.000618 -0.000460 -0.000471 0.000001 16 H 0.000499 0.007059 0.000732 0.000308 -0.000075 -0.000000 17 H -0.004992 0.000104 -0.001996 -0.000496 0.001949 0.000007 18 H -0.000477 -0.031515 -0.010947 0.001034 0.001515 0.000008 19 H -0.000904 0.001341 0.007557 -0.006365 -0.001765 0.000031 20 H 0.396544 -0.029400 -0.001222 0.014155 -0.015703 -0.001321 21 H 0.373829 -0.010508 -0.014318 0.013452 -0.035543 -0.012413 7 8 9 10 11 12 1 C -0.081614 -0.008098 0.018862 -0.015229 0.001021 0.049033 2 Si 0.018570 0.014280 0.003607 -0.006603 -0.034189 0.290595 3 C -0.009697 -0.069976 -0.018850 0.400891 0.383713 0.017202 4 C -0.049524 0.453224 0.396438 -0.056639 -0.018284 -0.008049 5 C 0.463684 -0.054528 -0.042692 0.020342 0.013572 -0.025274 6 H -0.040336 -0.008801 -0.000684 -0.000147 -0.000185 -0.000071 7 H 0.588026 0.007958 -0.007851 0.000806 -0.000246 -0.000647 8 H 0.007958 0.604632 -0.040356 0.007623 -0.010745 -0.000154 9 H -0.007851 -0.040356 0.605005 -0.011563 -0.000682 -0.000045 10 H 0.000806 0.007623 -0.011563 0.562991 -0.030052 -0.001552 11 H -0.000246 -0.010745 -0.000682 -0.030052 0.575109 0.000670 12 F -0.000647 -0.000154 -0.000045 -0.001552 0.000670 9.253503 13 C 0.000841 -0.001132 -0.001457 -0.001283 0.001449 -0.023548 14 C -0.000694 -0.000122 0.000349 -0.001729 0.002826 -0.020198 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003298 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000235 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000509 18 H 0.000003 0.000057 -0.000001 0.000029 0.001412 -0.003746 19 H 0.000000 0.000171 0.000022 0.000038 0.000435 0.002374 20 H -0.008411 -0.000140 -0.000178 0.000019 0.000007 -0.002613 21 H 0.007516 0.001001 -0.000134 -0.000138 -0.000179 0.000639 13 14 15 16 17 18 1 C -0.030157 0.043068 -0.001443 0.000499 -0.004992 -0.000477 2 Si 0.268315 -0.113021 -0.002849 0.007059 0.000104 -0.031515 3 C -0.077935 -0.003792 -0.000618 0.000732 -0.001996 -0.010947 4 C 0.071208 0.004159 -0.000460 0.000308 -0.000496 0.001034 5 C -0.017065 -0.016797 -0.000471 -0.000075 0.001949 0.001515 6 H -0.000997 -0.000151 0.000001 -0.000000 0.000007 0.000008 7 H 0.000841 -0.000694 0.000003 -0.000000 0.000006 0.000003 8 H -0.001132 -0.000122 0.000003 -0.000001 0.000010 0.000057 9 H -0.001457 0.000349 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001283 -0.001729 0.000006 0.000004 0.000001 0.000029 11 H 0.001449 0.002826 0.000005 -0.000015 0.000015 0.001412 12 F -0.023548 -0.020198 0.003298 -0.000235 -0.000509 -0.003746 13 C 5.539504 0.072008 -0.069358 -0.028731 -0.045842 0.413286 14 C 0.072008 5.340429 0.444995 0.396241 0.415687 -0.026629 15 H -0.069358 0.444995 0.547965 -0.031162 -0.031755 -0.005105 16 H -0.028731 0.396241 -0.031162 0.586947 -0.032760 -0.007457 17 H -0.045842 0.415687 -0.031755 -0.032760 0.577130 0.007493 18 H 0.413286 -0.026629 -0.005105 -0.007457 0.007493 0.572263 19 H 0.377746 -0.039586 0.007426 -0.007847 -0.005875 -0.035190 20 H -0.004166 0.001969 0.000073 0.000009 -0.000204 -0.000101 21 H 0.009862 -0.002929 0.000086 -0.000101 0.000593 -0.000046 19 20 21 1 C -0.000904 0.396544 0.373829 2 Si 0.001341 -0.029400 -0.010508 3 C 0.007557 -0.001222 -0.014318 4 C -0.006365 0.014155 0.013452 5 C -0.001765 -0.015703 -0.035543 6 H 0.000031 -0.001321 -0.012413 7 H 0.000000 -0.008411 0.007516 8 H 0.000171 -0.000140 0.001001 9 H 0.000022 -0.000178 -0.000134 10 H 0.000038 0.000019 -0.000138 11 H 0.000435 0.000007 -0.000179 12 F 0.002374 -0.002613 0.000639 13 C 0.377746 -0.004166 0.009862 14 C -0.039586 0.001969 -0.002929 15 H 0.007426 0.000073 0.000086 16 H -0.007847 0.000009 -0.000101 17 H -0.005875 -0.000204 0.000593 18 H -0.035190 -0.000101 -0.000046 19 H 0.579598 0.000101 -0.000068 20 H 0.000101 0.561081 -0.031785 21 H -0.000068 -0.031785 0.578083 Mulliken charges: 1 1 C -0.717942 2 Si 1.663666 3 C -0.680597 4 C -0.183955 5 C -0.132051 6 H 0.100103 7 H 0.111604 8 H 0.105092 9 H 0.100210 10 H 0.132186 11 H 0.114344 12 F -0.530672 13 C -0.452547 14 C -0.496083 15 H 0.139358 16 H 0.116586 17 H 0.121434 18 H 0.124111 19 H 0.120760 20 H 0.121289 21 H 0.123102 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473551 2 Si 1.663666 3 C -0.434066 4 C 0.021348 5 C 0.079656 12 F -0.530672 13 C -0.207676 14 C -0.118706 APT charges: 1 1 C -0.294659 2 Si 1.581663 3 C -0.291508 4 C 0.115400 5 C 0.120629 6 H -0.059597 7 H -0.039939 8 H -0.044853 9 H -0.054508 10 H -0.019801 11 H -0.002826 12 F -0.695577 13 C -0.277484 14 C 0.091418 15 H -0.007640 16 H -0.046760 17 H -0.015179 18 H -0.025956 19 H -0.013720 20 H -0.008566 21 H -0.010535 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313760 2 Si 1.581663 3 C -0.314136 4 C 0.016039 5 C 0.021093 12 F -0.695577 13 C -0.317160 14 C 0.021839 Electronic spatial extent (au): = 1312.2554 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3852 Y= 0.5030 Z= -1.7671 Tot= 1.8773 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2719 YY= -57.9090 ZZ= -60.6518 XY= 0.3438 XZ= -1.9453 YZ= 1.3232 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3390 YY= 0.7018 ZZ= -2.0409 XY= 0.3438 XZ= -1.9453 YZ= 1.3232 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1039 YYY= -6.4681 ZZZ= 4.9888 XYY= 2.1295 XXY= -3.2705 XXZ= 4.4457 XZZ= -1.2325 YZZ= 2.0557 YYZ= 3.0933 XYZ= 2.4048 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.2279 YYYY= -363.1137 ZZZZ= -288.8433 XXXY= -7.3863 XXXZ= 3.9361 YYYX= -6.3647 YYYZ= -8.8763 ZZZX= 2.2388 ZZZY= -3.1460 XXYY= -256.1508 XXZZ= -242.0081 YYZZ= -107.0817 XXYZ= -5.0471 YYXZ= 1.6776 ZZXY= 1.3627 N-N= 4.850572195393D+02 E-N=-2.446470813826D+03 KE= 6.240450953670D+02 Exact polarizability: 108.015 0.782 88.473 -0.626 2.802 80.877 Approx polarizability: 132.761 -0.438 124.720 -0.201 0.455 122.069 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000063461 0.000417836 -0.000079563 2 14 -0.000124617 -0.000005014 0.000141318 3 6 -0.000216654 -0.000240133 0.000062719 4 6 -0.000017803 -0.000037793 0.000004963 5 6 0.000022265 0.000009388 -0.000041322 6 1 -0.000028402 -0.000016128 0.000018596 7 1 0.000030812 -0.000015854 0.000000952 8 1 0.000018123 -0.000008727 0.000001273 9 1 -0.000010389 0.000017538 -0.000012770 10 1 -0.000031875 -0.000064917 -0.000038549 11 1 0.000013568 0.000028559 -0.000024922 12 9 0.000061614 -0.000121287 0.000201989 13 6 0.000225972 -0.000109523 -0.000247773 14 6 0.000094110 0.000046710 -0.000002427 15 1 -0.000006898 0.000003587 0.000004551 16 1 0.000021084 0.000024418 0.000015974 17 1 -0.000010042 -0.000000978 0.000002169 18 1 0.000029516 -0.000004359 -0.000031628 19 1 0.000023088 0.000005556 -0.000018430 20 1 -0.000024679 0.000000208 0.000021944 21 1 -0.000005334 0.000070912 0.000020936 ------------------------------------------------------------------- Cartesian Forces: Max 0.000417836 RMS 0.000093492 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 12 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9227503579 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= 0.000045 -0.000062 -0.000018 Rot= 1.000000 0.000026 0.000019 0.000013 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) = -626.034854508 A.U. after 7 cycles NFock= 7 Conv=0.48D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51605865D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.47D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.89D+00 2.44D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.36D-02 2.40D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.17D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.86D-07 4.56D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.42D-10 1.70D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.27D-13 4.93D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.28D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.50 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. ********************************************************************** Alpha occ. eigenvalues -- -66.10935 -24.64790 -10.17198 -10.17103 -10.16598 Alpha occ. eigenvalues -- -10.16087 -10.15280 -10.15260 -5.27935 -3.64013 Alpha occ. eigenvalues -- -3.63665 -3.63593 -1.16478 -0.80776 -0.76036 Alpha occ. eigenvalues -- -0.71206 -0.65210 -0.62022 -0.57009 -0.51461 Alpha occ. eigenvalues -- -0.47210 -0.46751 -0.44919 -0.44087 -0.43052 Alpha occ. eigenvalues -- -0.41331 -0.40906 -0.39083 -0.37105 -0.36560 Alpha occ. eigenvalues -- -0.35563 -0.35476 -0.34011 -0.33071 -0.28823 Alpha occ. eigenvalues -- -0.28372 Alpha virt. eigenvalues -- -0.00749 0.00508 0.01396 0.01890 0.03325 Alpha virt. eigenvalues -- 0.03659 0.04072 0.05093 0.05549 0.05892 Alpha virt. eigenvalues -- 0.06263 0.07222 0.08215 0.08563 0.08832 Alpha virt. eigenvalues -- 0.09911 0.10345 0.10760 0.11364 0.11566 Alpha virt. eigenvalues -- 0.11922 0.12470 0.12826 0.13474 0.14437 Alpha virt. eigenvalues -- 0.14666 0.15235 0.15683 0.16229 0.16389 Alpha virt. eigenvalues -- 0.17203 0.18170 0.20082 0.20549 0.20806 Alpha virt. eigenvalues -- 0.21158 0.22849 0.22937 0.24342 0.24934 Alpha virt. eigenvalues -- 0.25712 0.26260 0.26759 0.28073 0.29525 Alpha virt. eigenvalues -- 0.30320 0.30513 0.30919 0.32890 0.33459 Alpha virt. eigenvalues -- 0.33980 0.35529 0.36188 0.36935 0.37664 Alpha virt. eigenvalues -- 0.39796 0.41167 0.42057 0.42234 0.43503 Alpha virt. eigenvalues -- 0.44423 0.46188 0.46707 0.47209 0.48899 Alpha virt. eigenvalues -- 0.51204 0.51353 0.52137 0.54713 0.55192 Alpha virt. eigenvalues -- 0.55717 0.57291 0.58158 0.60248 0.60980 Alpha virt. eigenvalues -- 0.62163 0.63015 0.63680 0.63863 0.65082 Alpha virt. eigenvalues -- 0.66352 0.67079 0.67312 0.70543 0.70846 Alpha virt. eigenvalues -- 0.71899 0.72296 0.73395 0.74230 0.75111 Alpha virt. eigenvalues -- 0.75461 0.76403 0.77418 0.80261 0.80920 Alpha virt. eigenvalues -- 0.83201 0.85819 0.86589 0.88256 0.89281 Alpha virt. eigenvalues -- 0.92231 0.94106 0.95550 0.97454 0.98397 Alpha virt. eigenvalues -- 1.04000 1.05342 1.06655 1.08581 1.09019 Alpha virt. eigenvalues -- 1.13144 1.14725 1.15510 1.18215 1.18955 Alpha virt. eigenvalues -- 1.23300 1.23887 1.25440 1.27065 1.28442 Alpha virt. eigenvalues -- 1.29357 1.31072 1.32930 1.35466 1.36857 Alpha virt. eigenvalues -- 1.38141 1.38575 1.39968 1.43566 1.44068 Alpha virt. eigenvalues -- 1.46139 1.47677 1.48660 1.51039 1.52518 Alpha virt. eigenvalues -- 1.57102 1.65121 1.68304 1.69476 1.72945 Alpha virt. eigenvalues -- 1.73796 1.77953 1.80065 1.80503 1.82422 Alpha virt. eigenvalues -- 1.84309 1.86699 1.87261 1.88384 1.89874 Alpha virt. eigenvalues -- 1.91655 1.93564 1.98056 1.99868 2.02050 Alpha virt. eigenvalues -- 2.02905 2.07621 2.09219 2.11966 2.14073 Alpha virt. eigenvalues -- 2.16141 2.18159 2.19673 2.21544 2.22849 Alpha virt. eigenvalues -- 2.23695 2.25770 2.27143 2.28580 2.30696 Alpha virt. eigenvalues -- 2.32575 2.33655 2.34999 2.37577 2.38618 Alpha virt. eigenvalues -- 2.39599 2.42708 2.43678 2.46468 2.47331 Alpha virt. eigenvalues -- 2.51790 2.56426 2.57199 2.60937 2.64472 Alpha virt. eigenvalues -- 2.70426 2.73808 2.75546 2.76776 2.78103 Alpha virt. eigenvalues -- 2.80020 2.80927 2.81544 2.83466 2.84848 Alpha virt. eigenvalues -- 2.87103 2.90119 2.91188 2.98214 3.03607 Alpha virt. eigenvalues -- 3.12005 3.20639 3.21828 3.23704 3.26779 Alpha virt. eigenvalues -- 3.27621 3.28650 3.29450 3.32907 3.35991 Alpha virt. eigenvalues -- 3.40545 3.41940 3.43960 3.44726 3.47409 Alpha virt. eigenvalues -- 3.49538 3.51092 3.52607 3.54703 3.55458 Alpha virt. eigenvalues -- 3.55917 3.58773 3.60677 3.60862 3.63605 Alpha virt. eigenvalues -- 3.65346 3.65857 3.69899 3.72930 3.73970 Alpha virt. eigenvalues -- 3.80071 3.81691 3.85870 3.90903 3.93735 Alpha virt. eigenvalues -- 4.18903 4.19703 4.21157 4.23212 4.23819 Alpha virt. eigenvalues -- 4.27787 4.31089 4.39657 4.41595 4.42215 Alpha virt. eigenvalues -- 4.46364 5.97224 6.40389 6.43800 6.49435 Alpha virt. eigenvalues -- 9.10149 9.10292 9.23267 9.27058 9.46455 Alpha virt. eigenvalues -- 11.54712 11.66553 11.74047 23.85183 23.89518 Alpha virt. eigenvalues -- 23.96528 23.99467 24.01475 24.04333 66.89342 Alpha virt. eigenvalues -- 141.47448 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.761149 0.239025 0.013836 -0.053211 0.042130 -0.024237 2 Si 0.239025 11.529158 0.298126 -0.063230 -0.042962 0.001709 3 C 0.013836 0.298126 5.729054 0.092299 -0.066461 0.012154 4 C -0.053211 -0.063230 0.092299 5.301900 0.124635 -0.032604 5 C 0.042130 -0.042962 -0.066461 0.124635 5.383782 0.399181 6 H -0.024237 0.001709 0.012154 -0.032604 0.399181 0.608734 7 H -0.081718 0.018616 -0.009769 -0.049529 0.463789 -0.040318 8 H -0.008208 0.014323 -0.069923 0.453288 -0.054531 -0.008784 9 H 0.018831 0.003640 -0.018860 0.396422 -0.042651 -0.000698 10 H -0.015135 -0.006659 0.400968 -0.056308 0.020114 -0.000148 11 H 0.000956 -0.034219 0.383773 -0.018324 0.013609 -0.000186 12 F 0.049157 0.290639 0.017133 -0.008074 -0.025417 -0.000071 13 C -0.029919 0.267246 -0.077577 0.071232 -0.017322 -0.000999 14 C 0.043214 -0.112752 -0.003767 0.004220 -0.016872 -0.000149 15 H -0.001470 -0.002845 -0.000624 -0.000458 -0.000464 0.000001 16 H 0.000500 0.007083 0.000724 0.000306 -0.000076 -0.000000 17 H -0.004998 0.000140 -0.001987 -0.000496 0.001957 0.000007 18 H -0.000546 -0.031493 -0.010937 0.001041 0.001540 0.000008 19 H -0.000932 0.001504 0.007509 -0.006361 -0.001709 0.000031 20 H 0.396372 -0.029236 -0.001282 0.014134 -0.015528 -0.001335 21 H 0.373930 -0.010583 -0.014419 0.013509 -0.035564 -0.012400 7 8 9 10 11 12 1 C -0.081718 -0.008208 0.018831 -0.015135 0.000956 0.049157 2 Si 0.018616 0.014323 0.003640 -0.006659 -0.034219 0.290639 3 C -0.009769 -0.069923 -0.018860 0.400968 0.383773 0.017133 4 C -0.049529 0.453288 0.396422 -0.056308 -0.018324 -0.008074 5 C 0.463789 -0.054531 -0.042651 0.020114 0.013609 -0.025417 6 H -0.040318 -0.008784 -0.000698 -0.000148 -0.000186 -0.000071 7 H 0.587960 0.007961 -0.007834 0.000811 -0.000247 -0.000646 8 H 0.007961 0.604622 -0.040331 0.007612 -0.010819 -0.000154 9 H -0.007834 -0.040331 0.604897 -0.011530 -0.000661 -0.000045 10 H 0.000811 0.007612 -0.011530 0.563142 -0.030117 -0.001541 11 H -0.000247 -0.010819 -0.000661 -0.030117 0.575194 0.000666 12 F -0.000646 -0.000154 -0.000045 -0.001541 0.000666 9.253064 13 C 0.000836 -0.001161 -0.001452 -0.001274 0.001487 -0.023280 14 C -0.000690 -0.000121 0.000347 -0.001701 0.002813 -0.020195 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003301 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000233 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000507 18 H 0.000003 0.000057 -0.000001 0.000029 0.001404 -0.003739 19 H 0.000000 0.000171 0.000021 0.000037 0.000432 0.002351 20 H -0.008397 -0.000138 -0.000178 0.000020 0.000007 -0.002607 21 H 0.007518 0.001011 -0.000134 -0.000137 -0.000178 0.000633 13 14 15 16 17 18 1 C -0.029919 0.043214 -0.001470 0.000500 -0.004998 -0.000546 2 Si 0.267246 -0.112752 -0.002845 0.007083 0.000140 -0.031493 3 C -0.077577 -0.003767 -0.000624 0.000724 -0.001987 -0.010937 4 C 0.071232 0.004220 -0.000458 0.000306 -0.000496 0.001041 5 C -0.017322 -0.016872 -0.000464 -0.000076 0.001957 0.001540 6 H -0.000999 -0.000149 0.000001 -0.000000 0.000007 0.000008 7 H 0.000836 -0.000690 0.000003 -0.000000 0.000006 0.000003 8 H -0.001161 -0.000121 0.000003 -0.000001 0.000010 0.000057 9 H -0.001452 0.000347 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001274 -0.001701 0.000006 0.000004 0.000001 0.000029 11 H 0.001487 0.002813 0.000005 -0.000015 0.000015 0.001404 12 F -0.023280 -0.020195 0.003301 -0.000233 -0.000507 -0.003739 13 C 5.537927 0.072988 -0.069358 -0.028686 -0.045832 0.413728 14 C 0.072988 5.339151 0.445027 0.396190 0.415582 -0.026991 15 H -0.069358 0.445027 0.547941 -0.031131 -0.031767 -0.005171 16 H -0.028686 0.396190 -0.031131 0.586851 -0.032763 -0.007408 17 H -0.045832 0.415582 -0.031767 -0.032763 0.577197 0.007494 18 H 0.413728 -0.026991 -0.005171 -0.007408 0.007494 0.572202 19 H 0.377802 -0.039492 0.007412 -0.007817 -0.005799 -0.035232 20 H -0.004166 0.001969 0.000073 0.000009 -0.000205 -0.000100 21 H 0.009917 -0.002954 0.000086 -0.000101 0.000591 -0.000045 19 20 21 1 C -0.000932 0.396372 0.373930 2 Si 0.001504 -0.029236 -0.010583 3 C 0.007509 -0.001282 -0.014419 4 C -0.006361 0.014134 0.013509 5 C -0.001709 -0.015528 -0.035564 6 H 0.000031 -0.001335 -0.012400 7 H 0.000000 -0.008397 0.007518 8 H 0.000171 -0.000138 0.001011 9 H 0.000021 -0.000178 -0.000134 10 H 0.000037 0.000020 -0.000137 11 H 0.000432 0.000007 -0.000178 12 F 0.002351 -0.002607 0.000633 13 C 0.377802 -0.004166 0.009917 14 C -0.039492 0.001969 -0.002954 15 H 0.007412 0.000073 0.000086 16 H -0.007817 0.000009 -0.000101 17 H -0.005799 -0.000205 0.000591 18 H -0.035232 -0.000100 -0.000045 19 H 0.579567 0.000099 -0.000071 20 H 0.000099 0.560936 -0.031775 21 H -0.000071 -0.031775 0.577881 Mulliken charges: 1 1 C -0.718726 2 Si 1.662772 3 C -0.679969 4 C -0.184390 5 C -0.131181 6 H 0.100106 7 H 0.111644 8 H 0.105113 9 H 0.100216 10 H 0.131805 11 H 0.114404 12 F -0.530434 13 C -0.452136 14 C -0.495818 15 H 0.139426 16 H 0.116565 17 H 0.121354 18 H 0.124157 19 H 0.120477 20 H 0.121328 21 H 0.123285 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.474113 2 Si 1.662772 3 C -0.433760 4 C 0.020939 5 C 0.080570 12 F -0.530434 13 C -0.207502 14 C -0.118473 APT charges: 1 1 C -0.294894 2 Si 1.581139 3 C -0.290810 4 C 0.115127 5 C 0.120647 6 H -0.059680 7 H -0.039901 8 H -0.044863 9 H -0.054439 10 H -0.019867 11 H -0.003035 12 F -0.695640 13 C -0.276245 14 C 0.090901 15 H -0.007592 16 H -0.046761 17 H -0.015233 18 H -0.026222 19 H -0.013789 20 H -0.008362 21 H -0.010481 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313737 2 Si 1.581139 3 C -0.313712 4 C 0.015825 5 C 0.021066 12 F -0.695640 13 C -0.316256 14 C 0.021315 Electronic spatial extent (au): = 1312.8341 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3880 Y= 0.5084 Z= -1.7650 Tot= 1.8773 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2753 YY= -57.9143 ZZ= -60.6568 XY= 0.3431 XZ= -1.9431 YZ= 1.3256 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3402 YY= 0.7011 ZZ= -2.0413 XY= 0.3431 XZ= -1.9431 YZ= 1.3256 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0720 YYY= -6.4333 ZZZ= 4.9857 XYY= 2.1165 XXY= -3.2708 XXZ= 4.4486 XZZ= -1.2395 YZZ= 2.0651 YYZ= 3.1170 XYZ= 2.4000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.5229 YYYY= -363.3048 ZZZZ= -289.0373 XXXY= -7.4377 XXXZ= 3.9675 YYYX= -6.4382 YYYZ= -8.9141 ZZZX= 2.2612 ZZZY= -3.1584 XXYY= -256.2649 XXZZ= -242.1370 YYZZ= -107.1668 XXYZ= -5.0837 YYXZ= 1.6838 ZZXY= 1.3311 N-N= 4.849227503579D+02 E-N=-2.446193333343D+03 KE= 6.240383708595D+02 Exact polarizability: 108.092 0.791 88.507 -0.639 2.806 80.906 Approx polarizability: 132.867 -0.422 124.769 -0.223 0.462 122.113 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000133056 0.000259437 -0.000214971 2 14 0.000151097 -0.000526364 -0.000228958 3 6 0.000172285 0.000138035 0.000010899 4 6 0.000064334 0.000053106 0.000055725 5 6 -0.000112892 0.000079974 -0.000006721 6 1 -0.000039818 -0.000010770 0.000019324 7 1 0.000021016 -0.000007973 0.000005017 8 1 -0.000003851 0.000003570 0.000002879 9 1 0.000014500 -0.000016468 0.000008187 10 1 0.000022655 0.000023180 0.000012851 11 1 0.000002287 -0.000001663 0.000008335 12 9 0.000068695 0.000004413 -0.000075648 13 6 -0.000057351 -0.000127172 0.000397843 14 6 -0.000047901 -0.000031099 0.000021051 15 1 0.000032123 0.000049051 0.000001354 16 1 -0.000026579 -0.000012593 -0.000025996 17 1 -0.000023714 -0.000008674 -0.000037637 18 1 -0.000005173 -0.000001242 -0.000088759 19 1 -0.000062770 0.000086842 0.000073680 20 1 -0.000015433 -0.000045735 0.000028857 21 1 -0.000020455 0.000092145 0.000032688 ------------------------------------------------------------------- Cartesian Forces: Max 0.000526364 RMS 0.000112900 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 13 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9544365180 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= -0.000045 0.000062 0.000018 Rot= 1.000000 -0.000026 -0.000019 -0.000013 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) = -626.034854521 A.U. after 7 cycles NFock= 7 Conv=0.47D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51727420D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.48D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.42D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.37D-02 2.39D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.20D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.88D-07 4.57D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.43D-10 1.70D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.28D-13 4.93D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.29D-16 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.49 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. ********************************************************************** Alpha occ. eigenvalues -- -66.10925 -24.64785 -10.17197 -10.17097 -10.16599 Alpha occ. eigenvalues -- -10.16076 -10.15281 -10.15260 -5.27927 -3.64006 Alpha occ. eigenvalues -- -3.63659 -3.63585 -1.16477 -0.80772 -0.76051 Alpha occ. eigenvalues -- -0.71200 -0.65210 -0.62031 -0.57004 -0.51459 Alpha occ. eigenvalues -- -0.47202 -0.46752 -0.44929 -0.44093 -0.43052 Alpha occ. eigenvalues -- -0.41328 -0.40902 -0.39090 -0.37096 -0.36569 Alpha occ. eigenvalues -- -0.35563 -0.35469 -0.34005 -0.33067 -0.28833 Alpha occ. eigenvalues -- -0.28372 Alpha virt. eigenvalues -- -0.00749 0.00510 0.01397 0.01890 0.03327 Alpha virt. eigenvalues -- 0.03654 0.04072 0.05094 0.05546 0.05896 Alpha virt. eigenvalues -- 0.06268 0.07214 0.08214 0.08565 0.08833 Alpha virt. eigenvalues -- 0.09913 0.10348 0.10762 0.11360 0.11573 Alpha virt. eigenvalues -- 0.11924 0.12467 0.12820 0.13471 0.14439 Alpha virt. eigenvalues -- 0.14678 0.15244 0.15689 0.16234 0.16400 Alpha virt. eigenvalues -- 0.17192 0.18166 0.20078 0.20545 0.20805 Alpha virt. eigenvalues -- 0.21163 0.22861 0.22945 0.24359 0.24928 Alpha virt. eigenvalues -- 0.25705 0.26264 0.26759 0.28090 0.29523 Alpha virt. eigenvalues -- 0.30323 0.30514 0.30937 0.32908 0.33447 Alpha virt. eigenvalues -- 0.33958 0.35524 0.36195 0.36949 0.37652 Alpha virt. eigenvalues -- 0.39797 0.41187 0.42065 0.42235 0.43499 Alpha virt. eigenvalues -- 0.44427 0.46188 0.46713 0.47221 0.48907 Alpha virt. eigenvalues -- 0.51200 0.51338 0.52127 0.54727 0.55187 Alpha virt. eigenvalues -- 0.55733 0.57300 0.58143 0.60231 0.61002 Alpha virt. eigenvalues -- 0.62142 0.62979 0.63686 0.63858 0.65065 Alpha virt. eigenvalues -- 0.66335 0.67072 0.67329 0.70557 0.70848 Alpha virt. eigenvalues -- 0.71901 0.72298 0.73434 0.74255 0.75124 Alpha virt. eigenvalues -- 0.75424 0.76411 0.77472 0.80265 0.80946 Alpha virt. eigenvalues -- 0.83241 0.85868 0.86585 0.88202 0.89265 Alpha virt. eigenvalues -- 0.92252 0.94036 0.95521 0.97477 0.98450 Alpha virt. eigenvalues -- 1.04019 1.05336 1.06679 1.08547 1.09062 Alpha virt. eigenvalues -- 1.13103 1.14713 1.15544 1.18241 1.18944 Alpha virt. eigenvalues -- 1.23336 1.23896 1.25453 1.27057 1.28440 Alpha virt. eigenvalues -- 1.29379 1.31081 1.32964 1.35486 1.36895 Alpha virt. eigenvalues -- 1.38137 1.38575 1.39947 1.43547 1.44097 Alpha virt. eigenvalues -- 1.46127 1.47692 1.48693 1.51031 1.52499 Alpha virt. eigenvalues -- 1.57147 1.65099 1.68281 1.69489 1.72982 Alpha virt. eigenvalues -- 1.73768 1.77952 1.79984 1.80576 1.82433 Alpha virt. eigenvalues -- 1.84272 1.86683 1.87292 1.88358 1.89878 Alpha virt. eigenvalues -- 1.91708 1.93561 1.97989 1.99902 2.02084 Alpha virt. eigenvalues -- 2.02913 2.07584 2.09197 2.12038 2.14090 Alpha virt. eigenvalues -- 2.16156 2.18049 2.19695 2.21553 2.22856 Alpha virt. eigenvalues -- 2.23691 2.25733 2.27151 2.28576 2.30689 Alpha virt. eigenvalues -- 2.32583 2.33631 2.35019 2.37583 2.38649 Alpha virt. eigenvalues -- 2.39608 2.42682 2.43721 2.46546 2.47266 Alpha virt. eigenvalues -- 2.51831 2.56400 2.57191 2.60860 2.64466 Alpha virt. eigenvalues -- 2.70401 2.73782 2.75544 2.76777 2.78112 Alpha virt. eigenvalues -- 2.80005 2.80967 2.81541 2.83498 2.84816 Alpha virt. eigenvalues -- 2.87123 2.90122 2.91232 2.98237 3.03594 Alpha virt. eigenvalues -- 3.12055 3.20651 3.21787 3.23707 3.26781 Alpha virt. eigenvalues -- 3.27649 3.28687 3.29470 3.32921 3.35954 Alpha virt. eigenvalues -- 3.40640 3.41826 3.44077 3.44736 3.47411 Alpha virt. eigenvalues -- 3.49595 3.51065 3.52597 3.54738 3.55500 Alpha virt. eigenvalues -- 3.55914 3.58779 3.60682 3.60845 3.63602 Alpha virt. eigenvalues -- 3.65350 3.65868 3.69940 3.72965 3.73944 Alpha virt. eigenvalues -- 3.80101 3.81773 3.85864 3.90950 3.93757 Alpha virt. eigenvalues -- 4.18901 4.19721 4.21131 4.23263 4.23773 Alpha virt. eigenvalues -- 4.27822 4.31100 4.39685 4.41674 4.42205 Alpha virt. eigenvalues -- 4.46355 5.97232 6.40392 6.43813 6.49435 Alpha virt. eigenvalues -- 9.10154 9.10300 9.23273 9.27080 9.46478 Alpha virt. eigenvalues -- 11.54714 11.66567 11.74033 23.85182 23.89547 Alpha virt. eigenvalues -- 23.96523 23.99490 24.01469 24.04317 66.89347 Alpha virt. eigenvalues -- 141.47475 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.761110 0.238442 0.014489 -0.054216 0.042366 -0.024156 2 Si 0.238442 11.529411 0.297309 -0.063303 -0.042677 0.001767 3 C 0.014489 0.297309 5.730169 0.093288 -0.067496 0.012163 4 C -0.054216 -0.063303 0.093288 5.300298 0.126049 -0.032626 5 C 0.042366 -0.042677 -0.067496 0.126049 5.382530 0.399118 6 H -0.024156 0.001767 0.012163 -0.032626 0.399118 0.608546 7 H -0.081786 0.018628 -0.009864 -0.049544 0.463947 -0.040299 8 H -0.008265 0.014298 -0.070126 0.453507 -0.054562 -0.008754 9 H 0.018718 0.003695 -0.018903 0.396405 -0.042591 -0.000699 10 H -0.015352 -0.006521 0.400650 -0.056258 0.020305 -0.000146 11 H 0.000954 -0.034209 0.383618 -0.018174 0.013592 -0.000185 12 F 0.049329 0.290300 0.017476 -0.008304 -0.025324 -0.000069 13 C -0.030193 0.268731 -0.077237 0.070818 -0.016933 -0.000996 14 C 0.042843 -0.112739 -0.003695 0.004030 -0.016676 -0.000154 15 H -0.001422 -0.002859 -0.000618 -0.000457 -0.000471 0.000001 16 H 0.000498 0.007046 0.000734 0.000307 -0.000077 -0.000000 17 H -0.005045 0.000086 -0.002016 -0.000483 0.001967 0.000007 18 H -0.000448 -0.031365 -0.010904 0.001027 0.001515 0.000008 19 H -0.000862 0.001173 0.007486 -0.006304 -0.001829 0.000031 20 H 0.396544 -0.029358 -0.001285 0.014169 -0.015800 -0.001302 21 H 0.374069 -0.010414 -0.014168 0.013246 -0.035333 -0.012336 7 8 9 10 11 12 1 C -0.081786 -0.008265 0.018718 -0.015352 0.000954 0.049329 2 Si 0.018628 0.014298 0.003695 -0.006521 -0.034209 0.290300 3 C -0.009864 -0.070126 -0.018903 0.400650 0.383618 0.017476 4 C -0.049544 0.453507 0.396405 -0.056258 -0.018174 -0.008304 5 C 0.463947 -0.054562 -0.042591 0.020305 0.013592 -0.025324 6 H -0.040299 -0.008754 -0.000699 -0.000146 -0.000185 -0.000069 7 H 0.588069 0.007972 -0.007833 0.000817 -0.000245 -0.000657 8 H 0.007972 0.604621 -0.040332 0.007616 -0.010792 -0.000155 9 H -0.007833 -0.040332 0.605002 -0.011550 -0.000677 -0.000045 10 H 0.000817 0.007616 -0.011550 0.562942 -0.030061 -0.001552 11 H -0.000245 -0.010792 -0.000677 -0.030061 0.575047 0.000673 12 F -0.000657 -0.000155 -0.000045 -0.001552 0.000673 9.253340 13 C 0.000843 -0.001095 -0.001455 -0.001244 0.001449 -0.023730 14 C -0.000694 -0.000123 0.000348 -0.001728 0.002833 -0.020178 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003293 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000235 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000509 18 H 0.000003 0.000057 -0.000001 0.000029 0.001413 -0.003706 19 H 0.000001 0.000170 0.000022 0.000038 0.000434 0.002382 20 H -0.008504 -0.000141 -0.000179 0.000020 0.000007 -0.002593 21 H 0.007506 0.001014 -0.000134 -0.000135 -0.000175 0.000628 13 14 15 16 17 18 1 C -0.030193 0.042843 -0.001422 0.000498 -0.005045 -0.000448 2 Si 0.268731 -0.112739 -0.002859 0.007046 0.000086 -0.031365 3 C -0.077237 -0.003695 -0.000618 0.000734 -0.002016 -0.010904 4 C 0.070818 0.004030 -0.000457 0.000307 -0.000483 0.001027 5 C -0.016933 -0.016676 -0.000471 -0.000077 0.001967 0.001515 6 H -0.000996 -0.000154 0.000001 -0.000000 0.000007 0.000008 7 H 0.000843 -0.000694 0.000003 -0.000000 0.000006 0.000003 8 H -0.001095 -0.000123 0.000003 -0.000001 0.000010 0.000057 9 H -0.001455 0.000348 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001244 -0.001728 0.000006 0.000004 0.000001 0.000029 11 H 0.001449 0.002833 0.000005 -0.000015 0.000015 0.001413 12 F -0.023730 -0.020178 0.003293 -0.000235 -0.000509 -0.003706 13 C 5.537903 0.072602 -0.069294 -0.028859 -0.045748 0.413082 14 C 0.072602 5.339686 0.444893 0.396367 0.415697 -0.026547 15 H -0.069294 0.444893 0.548005 -0.031179 -0.031756 -0.005019 16 H -0.028859 0.396367 -0.031179 0.586952 -0.032740 -0.007469 17 H -0.045748 0.415697 -0.031756 -0.032740 0.577084 0.007483 18 H 0.413082 -0.026547 -0.005019 -0.007469 0.007483 0.572295 19 H 0.377993 -0.039773 0.007435 -0.007832 -0.005968 -0.035194 20 H -0.004180 0.001974 0.000072 0.000009 -0.000201 -0.000100 21 H 0.009726 -0.002875 0.000086 -0.000100 0.000596 -0.000047 19 20 21 1 C -0.000862 0.396544 0.374069 2 Si 0.001173 -0.029358 -0.010414 3 C 0.007486 -0.001285 -0.014168 4 C -0.006304 0.014169 0.013246 5 C -0.001829 -0.015800 -0.035333 6 H 0.000031 -0.001302 -0.012336 7 H 0.000001 -0.008504 0.007506 8 H 0.000170 -0.000141 0.001014 9 H 0.000022 -0.000179 -0.000134 10 H 0.000038 0.000020 -0.000135 11 H 0.000434 0.000007 -0.000175 12 F 0.002382 -0.002593 0.000628 13 C 0.377993 -0.004180 0.009726 14 C -0.039773 0.001974 -0.002875 15 H 0.007435 0.000072 0.000086 16 H -0.007832 0.000009 -0.000100 17 H -0.005968 -0.000201 0.000596 18 H -0.035194 -0.000100 -0.000047 19 H 0.579686 0.000101 -0.000062 20 H 0.000101 0.561177 -0.031854 21 H -0.000062 -0.031854 0.578081 Mulliken charges: 1 1 C -0.717617 2 Si 1.662560 3 C -0.681070 4 C -0.183474 5 C -0.131619 6 H 0.100081 7 H 0.111631 8 H 0.105079 9 H 0.100208 10 H 0.132121 11 H 0.114495 12 F -0.530363 13 C -0.452181 14 C -0.496092 15 H 0.139272 16 H 0.116589 17 H 0.121512 18 H 0.123887 19 H 0.120874 20 H 0.121425 21 H 0.122682 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473510 2 Si 1.662560 3 C -0.434454 4 C 0.021813 5 C 0.080093 12 F -0.530363 13 C -0.207420 14 C -0.118719 APT charges: 1 1 C -0.293452 2 Si 1.581186 3 C -0.291564 4 C 0.115403 5 C 0.120278 6 H -0.059543 7 H -0.039952 8 H -0.044841 9 H -0.054526 10 H -0.019684 11 H -0.002795 12 F -0.695661 13 C -0.277380 14 C 0.091376 15 H -0.007683 16 H -0.046743 17 H -0.015108 18 H -0.025915 19 H -0.013889 20 H -0.008963 21 H -0.010544 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.312959 2 Si 1.581186 3 C -0.314044 4 C 0.016035 5 C 0.020783 12 F -0.695661 13 C -0.317184 14 C 0.021843 Electronic spatial extent (au): = 1312.6722 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3875 Y= 0.5003 Z= -1.7688 Tot= 1.8785 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2728 YY= -57.9109 ZZ= -60.6561 XY= 0.3468 XZ= -1.9484 YZ= 1.3234 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3405 YY= 0.7023 ZZ= -2.0428 XY= 0.3468 XZ= -1.9484 YZ= 1.3234 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1059 YYY= -6.5016 ZZZ= 4.9999 XYY= 2.1240 XXY= -3.2701 XXZ= 4.4360 XZZ= -1.2295 YZZ= 2.0503 YYZ= 3.0740 XYZ= 2.4107 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.3321 YYYY= -363.4739 ZZZZ= -288.9173 XXXY= -7.3572 XXXZ= 3.9640 YYYX= -6.3107 YYYZ= -8.9199 ZZZX= 2.2775 ZZZY= -3.1300 XXYY= -256.2168 XXZZ= -242.0574 YYZZ= -107.1448 XXYZ= -5.0307 YYXZ= 1.6572 ZZXY= 1.3852 N-N= 4.849544365180D+02 E-N=-2.446259591988D+03 KE= 6.240404619649D+02 Exact polarizability: 108.059 0.767 88.513 -0.627 2.806 80.894 Approx polarizability: 132.828 -0.470 124.785 -0.195 0.461 122.092 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000132690 -0.000254214 0.000216276 2 14 -0.000149849 0.000523849 0.000229516 3 6 -0.000172608 -0.000138870 -0.000012503 4 6 -0.000064354 -0.000053786 -0.000056348 5 6 0.000111730 -0.000080571 0.000006897 6 1 0.000039699 0.000009030 -0.000018551 7 1 -0.000021270 0.000006503 -0.000005719 8 1 0.000004148 -0.000003437 -0.000003208 9 1 -0.000013886 0.000015693 -0.000009236 10 1 -0.000021950 -0.000024014 -0.000014477 11 1 -0.000001412 0.000002073 -0.000009549 12 9 -0.000068916 -0.000005360 0.000075305 13 6 0.000059614 0.000123042 -0.000404149 14 6 0.000048901 0.000033061 -0.000019285 15 1 -0.000032884 -0.000047803 -0.000002709 16 1 0.000026026 0.000014413 0.000027542 17 1 0.000023465 0.000008710 0.000039211 18 1 0.000002899 0.000009934 0.000087674 19 1 0.000065033 -0.000087445 -0.000066919 20 1 0.000013940 0.000043038 -0.000031232 21 1 0.000018983 -0.000093848 -0.000028538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000523849 RMS 0.000112839 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 13 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9792753988 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= -0.000005 0.000018 -0.000053 Rot= 1.000000 -0.000037 0.000006 0.000003 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) = -626.034854066 A.U. after 7 cycles NFock= 7 Conv=0.65D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.52090340D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.48D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.42D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.38D-02 2.39D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.68D-04 1.24D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.91D-07 4.53D-05. 38 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.46D-10 1.71D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.28D-13 5.17D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.29D-16 1.88D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 362 with 66 vectors. Isotropic polarizability for W= 0.000000 92.49 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. ********************************************************************** Alpha occ. eigenvalues -- -66.10920 -24.64788 -10.17187 -10.17096 -10.16605 Alpha occ. eigenvalues -- -10.16083 -10.15278 -10.15249 -5.27924 -3.64003 Alpha occ. eigenvalues -- -3.63655 -3.63581 -1.16487 -0.80770 -0.76058 Alpha occ. eigenvalues -- -0.71195 -0.65208 -0.62034 -0.57000 -0.51463 Alpha occ. eigenvalues -- -0.47205 -0.46748 -0.44935 -0.44100 -0.43052 Alpha occ. eigenvalues -- -0.41333 -0.40910 -0.39094 -0.37099 -0.36564 Alpha occ. eigenvalues -- -0.35565 -0.35463 -0.34003 -0.33062 -0.28839 Alpha occ. eigenvalues -- -0.28366 Alpha virt. eigenvalues -- -0.00751 0.00509 0.01397 0.01892 0.03327 Alpha virt. eigenvalues -- 0.03658 0.04073 0.05094 0.05545 0.05896 Alpha virt. eigenvalues -- 0.06261 0.07218 0.08214 0.08565 0.08832 Alpha virt. eigenvalues -- 0.09907 0.10350 0.10772 0.11362 0.11566 Alpha virt. eigenvalues -- 0.11924 0.12467 0.12822 0.13473 0.14438 Alpha virt. eigenvalues -- 0.14671 0.15244 0.15691 0.16231 0.16397 Alpha virt. eigenvalues -- 0.17197 0.18162 0.20083 0.20545 0.20809 Alpha virt. eigenvalues -- 0.21167 0.22869 0.22946 0.24351 0.24943 Alpha virt. eigenvalues -- 0.25711 0.26263 0.26760 0.28088 0.29543 Alpha virt. eigenvalues -- 0.30318 0.30515 0.30924 0.32899 0.33462 Alpha virt. eigenvalues -- 0.33965 0.35535 0.36191 0.36946 0.37660 Alpha virt. eigenvalues -- 0.39795 0.41184 0.42062 0.42232 0.43497 Alpha virt. eigenvalues -- 0.44415 0.46185 0.46708 0.47222 0.48909 Alpha virt. eigenvalues -- 0.51196 0.51346 0.52142 0.54724 0.55189 Alpha virt. eigenvalues -- 0.55726 0.57298 0.58139 0.60251 0.60995 Alpha virt. eigenvalues -- 0.62148 0.62984 0.63678 0.63864 0.65086 Alpha virt. eigenvalues -- 0.66333 0.67073 0.67325 0.70563 0.70851 Alpha virt. eigenvalues -- 0.71912 0.72311 0.73431 0.74242 0.75111 Alpha virt. eigenvalues -- 0.75436 0.76425 0.77466 0.80260 0.80940 Alpha virt. eigenvalues -- 0.83236 0.85859 0.86595 0.88220 0.89271 Alpha virt. eigenvalues -- 0.92225 0.94052 0.95578 0.97463 0.98447 Alpha virt. eigenvalues -- 1.04046 1.05332 1.06671 1.08583 1.09033 Alpha virt. eigenvalues -- 1.13135 1.14707 1.15529 1.18226 1.18934 Alpha virt. eigenvalues -- 1.23315 1.23895 1.25434 1.27062 1.28448 Alpha virt. eigenvalues -- 1.29373 1.31093 1.32960 1.35490 1.36872 Alpha virt. eigenvalues -- 1.38148 1.38597 1.39962 1.43558 1.44099 Alpha virt. eigenvalues -- 1.46134 1.47686 1.48682 1.51054 1.52508 Alpha virt. eigenvalues -- 1.57119 1.65120 1.68293 1.69464 1.73001 Alpha virt. eigenvalues -- 1.73811 1.77940 1.80013 1.80561 1.82452 Alpha virt. eigenvalues -- 1.84311 1.86709 1.87272 1.88359 1.89856 Alpha virt. eigenvalues -- 1.91709 1.93549 1.98018 1.99873 2.02004 Alpha virt. eigenvalues -- 2.02946 2.07583 2.09220 2.12022 2.14074 Alpha virt. eigenvalues -- 2.16154 2.18103 2.19687 2.21551 2.22835 Alpha virt. eigenvalues -- 2.23689 2.25751 2.27184 2.28569 2.30699 Alpha virt. eigenvalues -- 2.32579 2.33650 2.35026 2.37582 2.38659 Alpha virt. eigenvalues -- 2.39594 2.42708 2.43703 2.46520 2.47297 Alpha virt. eigenvalues -- 2.51862 2.56380 2.57204 2.60893 2.64462 Alpha virt. eigenvalues -- 2.70406 2.73788 2.75562 2.76776 2.78135 Alpha virt. eigenvalues -- 2.80003 2.80968 2.81532 2.83505 2.84815 Alpha virt. eigenvalues -- 2.87163 2.90167 2.91210 2.98265 3.03604 Alpha virt. eigenvalues -- 3.12053 3.20659 3.21785 3.23706 3.26789 Alpha virt. eigenvalues -- 3.27643 3.28680 3.29466 3.32946 3.35979 Alpha virt. eigenvalues -- 3.40608 3.41876 3.44060 3.44727 3.47416 Alpha virt. eigenvalues -- 3.49597 3.51082 3.52604 3.54724 3.55524 Alpha virt. eigenvalues -- 3.55922 3.58799 3.60679 3.60860 3.63623 Alpha virt. eigenvalues -- 3.65337 3.65873 3.69902 3.72906 3.73959 Alpha virt. eigenvalues -- 3.80138 3.81775 3.85844 3.90962 3.93745 Alpha virt. eigenvalues -- 4.18908 4.19716 4.21128 4.23243 4.23780 Alpha virt. eigenvalues -- 4.27835 4.31123 4.39696 4.41671 4.42243 Alpha virt. eigenvalues -- 4.46362 5.97233 6.40390 6.43813 6.49433 Alpha virt. eigenvalues -- 9.10153 9.10301 9.23279 9.27082 9.46501 Alpha virt. eigenvalues -- 11.54717 11.66614 11.74049 23.85190 23.89542 Alpha virt. eigenvalues -- 23.96522 23.99517 24.01468 24.04314 66.89354 Alpha virt. eigenvalues -- 141.47491 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.763117 0.237979 0.015407 -0.054895 0.042192 -0.024318 2 Si 0.237979 11.529221 0.297947 -0.062999 -0.042866 0.001764 3 C 0.015407 0.297947 5.727680 0.093840 -0.068163 0.012083 4 C -0.054895 -0.062999 0.093840 5.300467 0.125583 -0.032526 5 C 0.042192 -0.042866 -0.068163 0.125583 5.383888 0.399227 6 H -0.024318 0.001764 0.012083 -0.032526 0.399227 0.608671 7 H -0.081657 0.018641 -0.009766 -0.049601 0.463782 -0.040300 8 H -0.008257 0.014338 -0.070057 0.453503 -0.054715 -0.008781 9 H 0.018723 0.003731 -0.018838 0.396395 -0.042617 -0.000702 10 H -0.015108 -0.006689 0.400837 -0.055989 0.020019 -0.000147 11 H 0.000930 -0.034288 0.383702 -0.018461 0.013706 -0.000187 12 F 0.049722 0.290094 0.017326 -0.008249 -0.025526 -0.000070 13 C -0.030493 0.268345 -0.077200 0.070816 -0.016938 -0.000997 14 C 0.043135 -0.112838 -0.003627 0.004151 -0.016803 -0.000151 15 H -0.001441 -0.002825 -0.000616 -0.000460 -0.000469 0.000001 16 H 0.000512 0.007034 0.000728 0.000307 -0.000082 -0.000000 17 H -0.005090 0.000108 -0.002017 -0.000484 0.001988 0.000007 18 H -0.000534 -0.031428 -0.010970 0.001051 0.001536 0.000008 19 H -0.000865 0.001320 0.007500 -0.006350 -0.001795 0.000031 20 H 0.396146 -0.029292 -0.001350 0.014252 -0.015505 -0.001319 21 H 0.373921 -0.010488 -0.014261 0.013391 -0.035455 -0.012383 7 8 9 10 11 12 1 C -0.081657 -0.008257 0.018723 -0.015108 0.000930 0.049722 2 Si 0.018641 0.014338 0.003731 -0.006689 -0.034288 0.290094 3 C -0.009766 -0.070057 -0.018838 0.400837 0.383702 0.017326 4 C -0.049601 0.453503 0.396395 -0.055989 -0.018461 -0.008249 5 C 0.463782 -0.054715 -0.042617 0.020019 0.013706 -0.025526 6 H -0.040300 -0.008781 -0.000702 -0.000147 -0.000187 -0.000070 7 H 0.588014 0.007980 -0.007786 0.000818 -0.000248 -0.000649 8 H 0.007980 0.604879 -0.040316 0.007614 -0.010903 -0.000156 9 H -0.007786 -0.040316 0.604815 -0.011464 -0.000660 -0.000046 10 H 0.000818 0.007614 -0.011464 0.563262 -0.030147 -0.001570 11 H -0.000248 -0.010903 -0.000660 -0.030147 0.575482 0.000678 12 F -0.000649 -0.000156 -0.000046 -0.001570 0.000678 9.253724 13 C 0.000836 -0.001147 -0.001448 -0.001227 0.001471 -0.023648 14 C -0.000694 -0.000124 0.000347 -0.001704 0.002840 -0.020167 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003288 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000234 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000510 18 H 0.000003 0.000057 -0.000001 0.000030 0.001413 -0.003725 19 H 0.000000 0.000173 0.000022 0.000037 0.000433 0.002371 20 H -0.008475 -0.000139 -0.000178 0.000020 0.000006 -0.002622 21 H 0.007504 0.001011 -0.000132 -0.000136 -0.000176 0.000629 13 14 15 16 17 18 1 C -0.030493 0.043135 -0.001441 0.000512 -0.005090 -0.000534 2 Si 0.268345 -0.112838 -0.002825 0.007034 0.000108 -0.031428 3 C -0.077200 -0.003627 -0.000616 0.000728 -0.002017 -0.010970 4 C 0.070816 0.004151 -0.000460 0.000307 -0.000484 0.001051 5 C -0.016938 -0.016803 -0.000469 -0.000082 0.001988 0.001536 6 H -0.000997 -0.000151 0.000001 -0.000000 0.000007 0.000008 7 H 0.000836 -0.000694 0.000003 -0.000000 0.000006 0.000003 8 H -0.001147 -0.000124 0.000003 -0.000001 0.000010 0.000057 9 H -0.001448 0.000347 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001227 -0.001704 0.000006 0.000004 0.000001 0.000030 11 H 0.001471 0.002840 0.000005 -0.000015 0.000015 0.001413 12 F -0.023648 -0.020167 0.003288 -0.000234 -0.000510 -0.003725 13 C 5.538138 0.072305 -0.069311 -0.028847 -0.045697 0.413432 14 C 0.072305 5.339949 0.444919 0.396381 0.415597 -0.026679 15 H -0.069311 0.444919 0.547944 -0.031157 -0.031761 -0.005059 16 H -0.028847 0.396381 -0.031157 0.586861 -0.032743 -0.007441 17 H -0.045697 0.415597 -0.031761 -0.032743 0.577129 0.007483 18 H 0.413432 -0.026679 -0.005059 -0.007441 0.007483 0.572117 19 H 0.377939 -0.039723 0.007427 -0.007832 -0.005925 -0.035194 20 H -0.004196 0.001984 0.000073 0.000009 -0.000203 -0.000101 21 H 0.009832 -0.002917 0.000087 -0.000100 0.000598 -0.000046 19 20 21 1 C -0.000865 0.396146 0.373921 2 Si 0.001320 -0.029292 -0.010488 3 C 0.007500 -0.001350 -0.014261 4 C -0.006350 0.014252 0.013391 5 C -0.001795 -0.015505 -0.035455 6 H 0.000031 -0.001319 -0.012383 7 H 0.000000 -0.008475 0.007504 8 H 0.000173 -0.000139 0.001011 9 H 0.000022 -0.000178 -0.000132 10 H 0.000037 0.000020 -0.000136 11 H 0.000433 0.000006 -0.000176 12 F 0.002371 -0.002622 0.000629 13 C 0.377939 -0.004196 0.009832 14 C -0.039723 0.001984 -0.002917 15 H 0.007427 0.000073 0.000087 16 H -0.007832 0.000009 -0.000100 17 H -0.005925 -0.000203 0.000598 18 H -0.035194 -0.000101 -0.000046 19 H 0.579563 0.000102 -0.000065 20 H 0.000102 0.561066 -0.031786 21 H -0.000065 -0.031786 0.577950 Mulliken charges: 1 1 C -0.719127 2 Si 1.663192 3 C -0.680187 4 C -0.183742 5 C -0.130985 6 H 0.100090 7 H 0.111587 8 H 0.105028 9 H 0.100156 10 H 0.131531 11 H 0.114405 12 F -0.530660 13 C -0.451965 14 C -0.496181 15 H 0.139344 16 H 0.116617 17 H 0.121488 18 H 0.124046 19 H 0.120832 20 H 0.121508 21 H 0.123024 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.474595 2 Si 1.663192 3 C -0.434251 4 C 0.021441 5 C 0.080691 12 F -0.530660 13 C -0.207086 14 C -0.118732 APT charges: 1 1 C -0.294663 2 Si 1.581184 3 C -0.290346 4 C 0.115087 5 C 0.120629 6 H -0.059621 7 H -0.039911 8 H -0.044942 9 H -0.054425 10 H -0.019897 11 H -0.003332 12 F -0.695620 13 C -0.277287 14 C 0.091234 15 H -0.007635 16 H -0.046729 17 H -0.015137 18 H -0.025842 19 H -0.013745 20 H -0.008647 21 H -0.010354 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313664 2 Si 1.581184 3 C -0.313575 4 C 0.015719 5 C 0.021097 12 F -0.695620 13 C -0.316874 14 C 0.021733 Electronic spatial extent (au): = 1312.6034 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3790 Y= 0.5120 Z= -1.7663 Tot= 1.8776 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2691 YY= -57.9193 ZZ= -60.6521 XY= 0.3410 XZ= -1.9476 YZ= 1.3221 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3444 YY= 0.6942 ZZ= -2.0386 XY= 0.3410 XZ= -1.9476 YZ= 1.3221 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1214 YYY= -6.4455 ZZZ= 5.0148 XYY= 2.1384 XXY= -3.2674 XXZ= 4.4413 XZZ= -1.2150 YZZ= 2.0651 YYZ= 3.0997 XYZ= 2.4104 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.3224 YYYY= -363.3256 ZZZZ= -288.8969 XXXY= -7.4322 XXXZ= 3.9393 YYYX= -6.4505 YYYZ= -8.9665 ZZZX= 2.2166 ZZZY= -3.1342 XXYY= -256.2258 XXZZ= -242.0769 YYZZ= -107.1350 XXYZ= -5.0398 YYXZ= 1.6373 ZZXY= 1.3321 N-N= 4.849792753988D+02 E-N=-2.446310369204D+03 KE= 6.240417170410D+02 Exact polarizability: 108.068 0.790 88.499 -0.627 2.806 80.889 Approx polarizability: 132.845 -0.428 124.754 -0.201 0.462 122.084 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000118260 0.000365909 0.000173873 2 14 -0.000642836 -0.000694151 -0.000084344 3 6 0.000316760 0.000087407 -0.000240416 4 6 0.000167934 0.000027004 -0.000061570 5 6 0.000029887 0.000129995 0.000032296 6 1 -0.000031716 -0.000012159 0.000014940 7 1 0.000010362 -0.000017033 -0.000002577 8 1 -0.000068504 -0.000012502 -0.000019879 9 1 0.000034143 -0.000033103 0.000074506 10 1 0.000029994 0.000101008 0.000050447 11 1 -0.000014100 -0.000078484 0.000044331 12 9 0.000104189 0.000015214 0.000256273 13 6 0.000048163 0.000067271 -0.000220430 14 6 0.000072984 0.000046252 -0.000018936 15 1 -0.000015143 -0.000025739 -0.000001923 16 1 0.000017651 0.000004057 0.000014130 17 1 0.000021969 0.000008840 0.000021206 18 1 0.000021269 0.000009725 0.000036017 19 1 0.000036355 -0.000045354 -0.000037789 20 1 -0.000016205 0.000072243 -0.000013693 21 1 -0.000004895 -0.000016402 -0.000016463 ------------------------------------------------------------------- Cartesian Forces: Max 0.000694151 RMS 0.000153777 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 14 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.8979443366 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= 0.000005 -0.000018 0.000053 Rot= 1.000000 0.000037 -0.000006 -0.000003 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) = -626.034854049 A.U. after 7 cycles NFock= 7 Conv=0.65D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51248124D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.47D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.89D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.35D-02 2.39D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.66D-04 1.11D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.83D-07 4.60D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.39D-10 1.69D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.25D-13 4.90D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.26D-16 1.83D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.51 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. ********************************************************************** Alpha occ. eigenvalues -- -66.10940 -24.64786 -10.17208 -10.17103 -10.16591 Alpha occ. eigenvalues -- -10.16080 -10.15283 -10.15271 -5.27938 -3.64017 Alpha occ. eigenvalues -- -3.63669 -3.63598 -1.16468 -0.80778 -0.76030 Alpha occ. eigenvalues -- -0.71212 -0.65212 -0.62019 -0.57013 -0.51457 Alpha occ. eigenvalues -- -0.47208 -0.46755 -0.44913 -0.44081 -0.43053 Alpha occ. eigenvalues -- -0.41327 -0.40898 -0.39079 -0.37102 -0.36565 Alpha occ. eigenvalues -- -0.35564 -0.35480 -0.34014 -0.33075 -0.28817 Alpha occ. eigenvalues -- -0.28378 Alpha virt. eigenvalues -- -0.00747 0.00509 0.01396 0.01888 0.03324 Alpha virt. eigenvalues -- 0.03656 0.04071 0.05093 0.05550 0.05892 Alpha virt. eigenvalues -- 0.06271 0.07217 0.08216 0.08562 0.08834 Alpha virt. eigenvalues -- 0.09916 0.10343 0.10751 0.11363 0.11573 Alpha virt. eigenvalues -- 0.11922 0.12470 0.12823 0.13472 0.14437 Alpha virt. eigenvalues -- 0.14673 0.15236 0.15680 0.16232 0.16392 Alpha virt. eigenvalues -- 0.17198 0.18174 0.20077 0.20549 0.20802 Alpha virt. eigenvalues -- 0.21154 0.22841 0.22937 0.24351 0.24918 Alpha virt. eigenvalues -- 0.25705 0.26260 0.26758 0.28075 0.29505 Alpha virt. eigenvalues -- 0.30325 0.30512 0.30932 0.32898 0.33444 Alpha virt. eigenvalues -- 0.33973 0.35518 0.36192 0.36938 0.37656 Alpha virt. eigenvalues -- 0.39798 0.41169 0.42060 0.42237 0.43505 Alpha virt. eigenvalues -- 0.44435 0.46191 0.46711 0.47209 0.48897 Alpha virt. eigenvalues -- 0.51208 0.51345 0.52122 0.54717 0.55189 Alpha virt. eigenvalues -- 0.55725 0.57293 0.58163 0.60228 0.60988 Alpha virt. eigenvalues -- 0.62157 0.63010 0.63688 0.63856 0.65060 Alpha virt. eigenvalues -- 0.66355 0.67079 0.67316 0.70537 0.70844 Alpha virt. eigenvalues -- 0.71888 0.72283 0.73398 0.74244 0.75123 Alpha virt. eigenvalues -- 0.75450 0.76389 0.77423 0.80266 0.80925 Alpha virt. eigenvalues -- 0.83207 0.85826 0.86579 0.88239 0.89274 Alpha virt. eigenvalues -- 0.92259 0.94091 0.95492 0.97468 0.98401 Alpha virt. eigenvalues -- 1.03973 1.05347 1.06663 1.08545 1.09048 Alpha virt. eigenvalues -- 1.13114 1.14730 1.15526 1.18229 1.18965 Alpha virt. eigenvalues -- 1.23322 1.23888 1.25460 1.27060 1.28435 Alpha virt. eigenvalues -- 1.29363 1.31061 1.32934 1.35462 1.36881 Alpha virt. eigenvalues -- 1.38129 1.38553 1.39952 1.43555 1.44066 Alpha virt. eigenvalues -- 1.46133 1.47683 1.48672 1.51016 1.52509 Alpha virt. eigenvalues -- 1.57131 1.65101 1.68290 1.69502 1.72921 Alpha virt. eigenvalues -- 1.73758 1.77964 1.80035 1.80517 1.82404 Alpha virt. eigenvalues -- 1.84271 1.86674 1.87279 1.88384 1.89896 Alpha virt. eigenvalues -- 1.91654 1.93576 1.98029 1.99895 2.02131 Alpha virt. eigenvalues -- 2.02872 2.07623 2.09194 2.11983 2.14090 Alpha virt. eigenvalues -- 2.16143 2.18105 2.19680 2.21546 2.22871 Alpha virt. eigenvalues -- 2.23698 2.25752 2.27110 2.28587 2.30686 Alpha virt. eigenvalues -- 2.32581 2.33639 2.34991 2.37579 2.38608 Alpha virt. eigenvalues -- 2.39611 2.42683 2.43696 2.46495 2.47300 Alpha virt. eigenvalues -- 2.51759 2.56445 2.57187 2.60904 2.64475 Alpha virt. eigenvalues -- 2.70421 2.73801 2.75528 2.76776 2.78079 Alpha virt. eigenvalues -- 2.80021 2.80926 2.81552 2.83458 2.84848 Alpha virt. eigenvalues -- 2.87062 2.90074 2.91210 2.98186 3.03597 Alpha virt. eigenvalues -- 3.12008 3.20630 3.21829 3.23708 3.26770 Alpha virt. eigenvalues -- 3.27627 3.28660 3.29451 3.32881 3.35965 Alpha virt. eigenvalues -- 3.40576 3.41891 3.43979 3.44734 3.47404 Alpha virt. eigenvalues -- 3.49536 3.51075 3.52599 3.54717 3.55433 Alpha virt. eigenvalues -- 3.55908 3.58753 3.60679 3.60848 3.63585 Alpha virt. eigenvalues -- 3.65360 3.65852 3.69937 3.72985 3.73958 Alpha virt. eigenvalues -- 3.80033 3.81689 3.85889 3.90892 3.93747 Alpha virt. eigenvalues -- 4.18896 4.19708 4.21161 4.23232 4.23813 Alpha virt. eigenvalues -- 4.27774 4.31064 4.39646 4.41599 4.42175 Alpha virt. eigenvalues -- 4.46359 5.97223 6.40392 6.43800 6.49437 Alpha virt. eigenvalues -- 9.10150 9.10292 9.23262 9.27055 9.46431 Alpha virt. eigenvalues -- 11.54709 11.66506 11.74032 23.85174 23.89524 Alpha virt. eigenvalues -- 23.96529 23.99440 24.01477 24.04335 66.89334 Alpha virt. eigenvalues -- 141.47431 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.759149 0.239489 0.012902 -0.052518 0.042289 -0.024076 2 Si 0.239489 11.529342 0.297491 -0.063538 -0.042775 0.001712 3 C 0.012902 0.297491 5.731544 0.091759 -0.065792 0.012234 4 C -0.052518 -0.063538 0.091759 5.301730 0.125095 -0.032704 5 C 0.042289 -0.042775 -0.065792 0.125095 5.382438 0.399072 6 H -0.024076 0.001712 0.012234 -0.032704 0.399072 0.608609 7 H -0.081848 0.018603 -0.009867 -0.049471 0.463955 -0.040318 8 H -0.008216 0.014282 -0.069991 0.453292 -0.054380 -0.008757 9 H 0.018826 0.003603 -0.018925 0.396432 -0.042624 -0.000696 10 H -0.015379 -0.006492 0.400782 -0.056581 0.020399 -0.000147 11 H 0.000981 -0.034139 0.383687 -0.018040 0.013496 -0.000184 12 F 0.048765 0.290844 0.017277 -0.008127 -0.025215 -0.000070 13 C -0.029615 0.267634 -0.077608 0.071230 -0.017318 -0.000999 14 C 0.042926 -0.112652 -0.003836 0.004100 -0.016747 -0.000152 15 H -0.001451 -0.002878 -0.000626 -0.000456 -0.000466 0.000001 16 H 0.000486 0.007095 0.000729 0.000306 -0.000071 -0.000000 17 H -0.004953 0.000119 -0.001986 -0.000495 0.001937 0.000007 18 H -0.000460 -0.031431 -0.010872 0.001016 0.001519 0.000008 19 H -0.000931 0.001359 0.007494 -0.006315 -0.001743 0.000031 20 H 0.396769 -0.029302 -0.001216 0.014050 -0.015821 -0.001318 21 H 0.374077 -0.010509 -0.014325 0.013363 -0.035441 -0.012353 7 8 9 10 11 12 1 C -0.081848 -0.008216 0.018826 -0.015379 0.000981 0.048765 2 Si 0.018603 0.014282 0.003603 -0.006492 -0.034139 0.290844 3 C -0.009867 -0.069991 -0.018925 0.400782 0.383687 0.017277 4 C -0.049471 0.453292 0.396432 -0.056581 -0.018040 -0.008127 5 C 0.463955 -0.054380 -0.042624 0.020399 0.013496 -0.025215 6 H -0.040318 -0.008757 -0.000696 -0.000147 -0.000184 -0.000070 7 H 0.588015 0.007952 -0.007882 0.000810 -0.000244 -0.000654 8 H 0.007952 0.604365 -0.040346 0.007613 -0.010709 -0.000153 9 H -0.007882 -0.040346 0.605084 -0.011616 -0.000678 -0.000045 10 H 0.000810 0.007613 -0.011616 0.562820 -0.030029 -0.001523 11 H -0.000244 -0.010709 -0.000678 -0.030029 0.574760 0.000661 12 F -0.000654 -0.000153 -0.000045 -0.001523 0.000661 9.252678 13 C 0.000844 -0.001109 -0.001459 -0.001292 0.001464 -0.023356 14 C -0.000691 -0.000119 0.000349 -0.001725 0.002806 -0.020207 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003306 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000235 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000506 18 H 0.000003 0.000057 -0.000001 0.000027 0.001404 -0.003721 19 H 0.000001 0.000169 0.000021 0.000037 0.000433 0.002362 20 H -0.008425 -0.000140 -0.000178 0.000020 0.000007 -0.002579 21 H 0.007520 0.001013 -0.000136 -0.000136 -0.000177 0.000632 13 14 15 16 17 18 1 C -0.029615 0.042926 -0.001451 0.000486 -0.004953 -0.000460 2 Si 0.267634 -0.112652 -0.002878 0.007095 0.000119 -0.031431 3 C -0.077608 -0.003836 -0.000626 0.000729 -0.001986 -0.010872 4 C 0.071230 0.004100 -0.000456 0.000306 -0.000495 0.001016 5 C -0.017318 -0.016747 -0.000466 -0.000071 0.001937 0.001519 6 H -0.000999 -0.000152 0.000001 -0.000000 0.000007 0.000008 7 H 0.000844 -0.000691 0.000003 -0.000000 0.000006 0.000003 8 H -0.001109 -0.000119 0.000003 -0.000001 0.000010 0.000057 9 H -0.001459 0.000349 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001292 -0.001725 0.000006 0.000004 0.000001 0.000027 11 H 0.001464 0.002806 0.000005 -0.000015 0.000015 0.001404 12 F -0.023356 -0.020207 0.003306 -0.000235 -0.000506 -0.003721 13 C 5.537682 0.073277 -0.069342 -0.028698 -0.045883 0.413381 14 C 0.073277 5.338894 0.445003 0.396176 0.415681 -0.026858 15 H -0.069342 0.445003 0.548001 -0.031153 -0.031761 -0.005130 16 H -0.028698 0.396176 -0.031153 0.586943 -0.032760 -0.007435 17 H -0.045883 0.415681 -0.031761 -0.032760 0.577152 0.007494 18 H 0.413381 -0.026858 -0.005130 -0.007435 0.007494 0.572380 19 H 0.377858 -0.039541 0.007420 -0.007817 -0.005842 -0.035233 20 H -0.004151 0.001959 0.000072 0.000009 -0.000203 -0.000100 21 H 0.009812 -0.002913 0.000086 -0.000100 0.000589 -0.000046 19 20 21 1 C -0.000931 0.396769 0.374077 2 Si 0.001359 -0.029302 -0.010509 3 C 0.007494 -0.001216 -0.014325 4 C -0.006315 0.014050 0.013363 5 C -0.001743 -0.015821 -0.035441 6 H 0.000031 -0.001318 -0.012353 7 H 0.000001 -0.008425 0.007520 8 H 0.000169 -0.000140 0.001013 9 H 0.000021 -0.000178 -0.000136 10 H 0.000037 0.000020 -0.000136 11 H 0.000433 0.000007 -0.000177 12 F 0.002362 -0.002579 0.000632 13 C 0.377858 -0.004151 0.009812 14 C -0.039541 0.001959 -0.002913 15 H 0.007420 0.000072 0.000086 16 H -0.007817 0.000009 -0.000100 17 H -0.005842 -0.000203 0.000589 18 H -0.035233 -0.000100 -0.000046 19 H 0.579690 0.000099 -0.000068 20 H 0.000099 0.561046 -0.031843 21 H -0.000068 -0.031843 0.578014 Mulliken charges: 1 1 C -0.717213 2 Si 1.662144 3 C -0.680854 4 C -0.184131 5 C -0.131808 6 H 0.100097 7 H 0.111689 8 H 0.105165 9 H 0.100269 10 H 0.132400 11 H 0.114496 12 F -0.530137 13 C -0.452354 14 C -0.495731 15 H 0.139354 16 H 0.116537 17 H 0.121378 18 H 0.123996 19 H 0.120517 20 H 0.121245 21 H 0.122940 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473028 2 Si 1.662144 3 C -0.433959 4 C 0.021304 5 C 0.079978 12 F -0.530137 13 C -0.207841 14 C -0.118462 APT charges: 1 1 C -0.293684 2 Si 1.581140 3 C -0.292030 4 C 0.115444 5 C 0.120298 6 H -0.059603 7 H -0.039942 8 H -0.044764 9 H -0.054540 10 H -0.019656 11 H -0.002498 12 F -0.695680 13 C -0.276341 14 C 0.091043 15 H -0.007640 16 H -0.046776 17 H -0.015203 18 H -0.026292 19 H -0.013930 20 H -0.008677 21 H -0.010670 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313031 2 Si 1.581140 3 C -0.314184 4 C 0.016140 5 C 0.020754 12 F -0.695680 13 C -0.316563 14 C 0.021424 Electronic spatial extent (au): = 1312.9029 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3965 Y= 0.4966 Z= -1.7675 Tot= 1.8783 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2790 YY= -57.9059 ZZ= -60.6607 XY= 0.3489 XZ= -1.9439 YZ= 1.3269 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3362 YY= 0.7093 ZZ= -2.0455 XY= 0.3489 XZ= -1.9439 YZ= 1.3269 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0568 YYY= -6.4894 ZZZ= 4.9709 XYY= 2.1022 XXY= -3.2735 XXZ= 4.4432 XZZ= -1.2540 YZZ= 2.0504 YYZ= 3.0913 XYZ= 2.4003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.5333 YYYY= -363.4529 ZZZZ= -289.0578 XXXY= -7.3633 XXXZ= 3.9923 YYYX= -6.2987 YYYZ= -8.8674 ZZZX= 2.3220 ZZZY= -3.1544 XXYY= -256.2559 XXZZ= -242.1175 YYZZ= -107.1767 XXYZ= -5.0746 YYXZ= 1.7037 ZZXY= 1.3841 N-N= 4.848979443366D+02 E-N=-2.446142630563D+03 KE= 6.240371298239D+02 Exact polarizability: 108.084 0.768 88.521 -0.639 2.806 80.911 Approx polarizability: 132.851 -0.463 124.801 -0.218 0.460 122.120 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000117050 -0.000363925 -0.000173800 2 14 0.000645718 0.000693894 0.000085268 3 6 -0.000318278 -0.000094476 0.000237642 4 6 -0.000170557 -0.000027891 0.000058779 5 6 -0.000030912 -0.000130268 -0.000031898 6 1 0.000031462 0.000010555 -0.000014291 7 1 -0.000010681 0.000015420 0.000002189 8 1 0.000068162 0.000011596 0.000022133 9 1 -0.000030826 0.000033632 -0.000075949 10 1 -0.000027864 -0.000099427 -0.000056099 11 1 0.000013852 0.000081464 -0.000041153 12 9 -0.000104268 -0.000016376 -0.000256352 13 6 -0.000047165 -0.000067143 0.000218803 14 6 -0.000072788 -0.000044775 0.000019919 15 1 0.000014757 0.000026555 0.000002120 16 1 -0.000017742 -0.000002172 -0.000013109 17 1 -0.000022385 -0.000008027 -0.000019763 18 1 -0.000021108 -0.000007295 -0.000036515 19 1 -0.000035567 0.000046442 0.000039265 20 1 0.000015077 -0.000073694 0.000014052 21 1 0.000004063 0.000015914 0.000018760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000693894 RMS 0.000153940 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 14 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9421383359 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= -0.000016 0.000058 -0.000069 Rot= 1.000000 0.000012 -0.000007 -0.000012 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) = -626.034853964 A.U. after 7 cycles NFock= 7 Conv=0.67D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51891964D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.48D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.42D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.36D-02 2.39D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.12D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.85D-07 4.54D-05. 38 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.41D-10 1.70D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.24D-13 5.12D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.26D-16 1.86D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 362 with 66 vectors. Isotropic polarizability for W= 0.000000 92.50 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. ********************************************************************** Alpha occ. eigenvalues -- -66.10928 -24.64787 -10.17202 -10.17107 -10.16593 Alpha occ. eigenvalues -- -10.16079 -10.15289 -10.15260 -5.27929 -3.64008 Alpha occ. eigenvalues -- -3.63660 -3.63587 -1.16492 -0.80778 -0.76028 Alpha occ. eigenvalues -- -0.71211 -0.65211 -0.62017 -0.57012 -0.51466 Alpha occ. eigenvalues -- -0.47212 -0.46754 -0.44915 -0.44090 -0.43057 Alpha occ. eigenvalues -- -0.41335 -0.40905 -0.39082 -0.37100 -0.36561 Alpha occ. eigenvalues -- -0.35560 -0.35480 -0.34009 -0.33075 -0.28820 Alpha occ. eigenvalues -- -0.28374 Alpha virt. eigenvalues -- -0.00749 0.00510 0.01398 0.01890 0.03326 Alpha virt. eigenvalues -- 0.03655 0.04071 0.05093 0.05547 0.05899 Alpha virt. eigenvalues -- 0.06267 0.07221 0.08214 0.08563 0.08836 Alpha virt. eigenvalues -- 0.09910 0.10342 0.10765 0.11365 0.11569 Alpha virt. eigenvalues -- 0.11920 0.12470 0.12820 0.13472 0.14439 Alpha virt. eigenvalues -- 0.14673 0.15240 0.15683 0.16233 0.16402 Alpha virt. eigenvalues -- 0.17195 0.18168 0.20080 0.20551 0.20803 Alpha virt. eigenvalues -- 0.21158 0.22852 0.22946 0.24344 0.24920 Alpha virt. eigenvalues -- 0.25704 0.26263 0.26753 0.28075 0.29518 Alpha virt. eigenvalues -- 0.30320 0.30511 0.30923 0.32895 0.33467 Alpha virt. eigenvalues -- 0.33972 0.35532 0.36187 0.36951 0.37650 Alpha virt. eigenvalues -- 0.39798 0.41179 0.42068 0.42223 0.43505 Alpha virt. eigenvalues -- 0.44432 0.46192 0.46717 0.47216 0.48903 Alpha virt. eigenvalues -- 0.51202 0.51349 0.52131 0.54720 0.55173 Alpha virt. eigenvalues -- 0.55718 0.57299 0.58162 0.60237 0.60988 Alpha virt. eigenvalues -- 0.62144 0.62993 0.63687 0.63855 0.65078 Alpha virt. eigenvalues -- 0.66343 0.67075 0.67337 0.70534 0.70842 Alpha virt. eigenvalues -- 0.71902 0.72284 0.73405 0.74255 0.75119 Alpha virt. eigenvalues -- 0.75443 0.76376 0.77459 0.80255 0.80937 Alpha virt. eigenvalues -- 0.83228 0.85827 0.86584 0.88270 0.89271 Alpha virt. eigenvalues -- 0.92252 0.94039 0.95523 0.97487 0.98391 Alpha virt. eigenvalues -- 1.04004 1.05341 1.06655 1.08576 1.09039 Alpha virt. eigenvalues -- 1.13124 1.14700 1.15515 1.18232 1.18945 Alpha virt. eigenvalues -- 1.23330 1.23889 1.25463 1.27060 1.28441 Alpha virt. eigenvalues -- 1.29363 1.31067 1.32925 1.35484 1.36860 Alpha virt. eigenvalues -- 1.38132 1.38576 1.39951 1.43551 1.44069 Alpha virt. eigenvalues -- 1.46143 1.47694 1.48676 1.51033 1.52518 Alpha virt. eigenvalues -- 1.57092 1.65107 1.68301 1.69479 1.72986 Alpha virt. eigenvalues -- 1.73739 1.77960 1.80036 1.80514 1.82419 Alpha virt. eigenvalues -- 1.84295 1.86662 1.87275 1.88403 1.89892 Alpha virt. eigenvalues -- 1.91635 1.93557 1.97996 1.99879 2.02071 Alpha virt. eigenvalues -- 2.02897 2.07589 2.09233 2.12047 2.14112 Alpha virt. eigenvalues -- 2.16182 2.18078 2.19705 2.21545 2.22842 Alpha virt. eigenvalues -- 2.23698 2.25770 2.27139 2.28584 2.30696 Alpha virt. eigenvalues -- 2.32574 2.33656 2.34997 2.37579 2.38616 Alpha virt. eigenvalues -- 2.39605 2.42707 2.43674 2.46519 2.47259 Alpha virt. eigenvalues -- 2.51787 2.56434 2.57176 2.60901 2.64471 Alpha virt. eigenvalues -- 2.70422 2.73794 2.75562 2.76787 2.78105 Alpha virt. eigenvalues -- 2.80015 2.80946 2.81522 2.83509 2.84818 Alpha virt. eigenvalues -- 2.87156 2.90163 2.91210 2.98203 3.03620 Alpha virt. eigenvalues -- 3.12006 3.20643 3.21833 3.23695 3.26792 Alpha virt. eigenvalues -- 3.27608 3.28641 3.29451 3.32864 3.35925 Alpha virt. eigenvalues -- 3.40638 3.41846 3.44061 3.44726 3.47456 Alpha virt. eigenvalues -- 3.49563 3.51056 3.52566 3.54708 3.55460 Alpha virt. eigenvalues -- 3.55903 3.58753 3.60670 3.60848 3.63606 Alpha virt. eigenvalues -- 3.65312 3.65835 3.69933 3.72968 3.73950 Alpha virt. eigenvalues -- 3.80069 3.81710 3.85864 3.90896 3.93748 Alpha virt. eigenvalues -- 4.18893 4.19724 4.21151 4.23258 4.23784 Alpha virt. eigenvalues -- 4.27776 4.31077 4.39635 4.41588 4.42202 Alpha virt. eigenvalues -- 4.46354 5.97229 6.40399 6.43810 6.49437 Alpha virt. eigenvalues -- 9.10155 9.10303 9.23283 9.27068 9.46523 Alpha virt. eigenvalues -- 11.54726 11.66562 11.74058 23.85174 23.89521 Alpha virt. eigenvalues -- 23.96532 23.99449 24.01463 24.04338 66.89363 Alpha virt. eigenvalues -- 141.47474 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.759919 0.239376 0.013444 -0.053117 0.042782 -0.024191 2 Si 0.239376 11.527995 0.298010 -0.063177 -0.043436 0.001683 3 C 0.013444 0.298010 5.728931 0.092632 -0.066441 0.012215 4 C -0.053117 -0.063177 0.092632 5.300851 0.125363 -0.032670 5 C 0.042782 -0.043436 -0.066441 0.125363 5.383042 0.399168 6 H -0.024191 0.001683 0.012215 -0.032670 0.399168 0.608714 7 H -0.081706 0.018599 -0.009783 -0.049494 0.463796 -0.040318 8 H -0.008207 0.014230 -0.070013 0.453397 -0.054476 -0.008789 9 H 0.018832 0.003624 -0.018838 0.396445 -0.042702 -0.000695 10 H -0.015204 -0.006677 0.400870 -0.056359 0.020229 -0.000148 11 H 0.000968 -0.034201 0.383832 -0.018274 0.013570 -0.000186 12 F 0.049080 0.290174 0.017342 -0.008130 -0.025321 -0.000070 13 C -0.029942 0.268803 -0.077159 0.070830 -0.017018 -0.000995 14 C 0.042970 -0.112420 -0.003655 0.004113 -0.016792 -0.000151 15 H -0.001393 -0.002870 -0.000610 -0.000457 -0.000473 0.000001 16 H 0.000486 0.007072 0.000723 0.000306 -0.000073 -0.000000 17 H -0.005022 -0.000004 -0.002013 -0.000486 0.001958 0.000007 18 H -0.000430 -0.031284 -0.010842 0.001030 0.001489 0.000008 19 H -0.000981 0.001219 0.007443 -0.006295 -0.001767 0.000031 20 H 0.396575 -0.029258 -0.001261 0.014093 -0.015698 -0.001328 21 H 0.373949 -0.010423 -0.014413 0.013494 -0.035645 -0.012404 7 8 9 10 11 12 1 C -0.081706 -0.008207 0.018832 -0.015204 0.000968 0.049080 2 Si 0.018599 0.014230 0.003624 -0.006677 -0.034201 0.290174 3 C -0.009783 -0.070013 -0.018838 0.400870 0.383832 0.017342 4 C -0.049494 0.453397 0.396445 -0.056359 -0.018274 -0.008130 5 C 0.463796 -0.054476 -0.042702 0.020229 0.013570 -0.025321 6 H -0.040318 -0.008789 -0.000695 -0.000148 -0.000186 -0.000070 7 H 0.587915 0.007955 -0.007846 0.000810 -0.000246 -0.000650 8 H 0.007955 0.604534 -0.040340 0.007615 -0.010785 -0.000155 9 H -0.007846 -0.040340 0.604952 -0.011560 -0.000668 -0.000045 10 H 0.000810 0.007615 -0.011560 0.563055 -0.030081 -0.001556 11 H -0.000246 -0.010785 -0.000668 -0.030081 0.575021 0.000666 12 F -0.000650 -0.000155 -0.000045 -0.001556 0.000666 9.253954 13 C 0.000841 -0.001102 -0.001453 -0.001244 0.001469 -0.023611 14 C -0.000692 -0.000121 0.000348 -0.001706 0.002803 -0.020136 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003284 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000235 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000515 18 H 0.000003 0.000057 -0.000001 0.000028 0.001405 -0.003704 19 H 0.000001 0.000169 0.000022 0.000037 0.000430 0.002376 20 H -0.008378 -0.000138 -0.000177 0.000020 0.000007 -0.002604 21 H 0.007518 0.001012 -0.000134 -0.000137 -0.000177 0.000635 13 14 15 16 17 18 1 C -0.029942 0.042970 -0.001393 0.000486 -0.005022 -0.000430 2 Si 0.268803 -0.112420 -0.002870 0.007072 -0.000004 -0.031284 3 C -0.077159 -0.003655 -0.000610 0.000723 -0.002013 -0.010842 4 C 0.070830 0.004113 -0.000457 0.000306 -0.000486 0.001030 5 C -0.017018 -0.016792 -0.000473 -0.000073 0.001958 0.001489 6 H -0.000995 -0.000151 0.000001 -0.000000 0.000007 0.000008 7 H 0.000841 -0.000692 0.000003 -0.000000 0.000006 0.000003 8 H -0.001102 -0.000121 0.000003 -0.000001 0.000010 0.000057 9 H -0.001453 0.000348 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001244 -0.001706 0.000006 0.000004 0.000001 0.000028 11 H 0.001469 0.002803 0.000005 -0.000015 0.000015 0.001405 12 F -0.023611 -0.020136 0.003284 -0.000235 -0.000515 -0.003704 13 C 5.536752 0.072816 -0.069287 -0.028774 -0.045810 0.413025 14 C 0.072816 5.338560 0.444912 0.396299 0.415770 -0.026422 15 H -0.069287 0.444912 0.548050 -0.031170 -0.031790 -0.005011 16 H -0.028774 0.396299 -0.031170 0.586895 -0.032746 -0.007417 17 H -0.045810 0.415770 -0.031790 -0.032746 0.577284 0.007477 18 H 0.413025 -0.026422 -0.005011 -0.007417 0.007477 0.572235 19 H 0.378313 -0.039952 0.007431 -0.007811 -0.005980 -0.035220 20 H -0.004137 0.001967 0.000071 0.000009 -0.000203 -0.000099 21 H 0.009804 -0.002935 0.000086 -0.000100 0.000598 -0.000047 19 20 21 1 C -0.000981 0.396575 0.373949 2 Si 0.001219 -0.029258 -0.010423 3 C 0.007443 -0.001261 -0.014413 4 C -0.006295 0.014093 0.013494 5 C -0.001767 -0.015698 -0.035645 6 H 0.000031 -0.001328 -0.012404 7 H 0.000001 -0.008378 0.007518 8 H 0.000169 -0.000138 0.001012 9 H 0.000022 -0.000177 -0.000134 10 H 0.000037 0.000020 -0.000137 11 H 0.000430 0.000007 -0.000177 12 F 0.002376 -0.002604 0.000635 13 C 0.378313 -0.004137 0.009804 14 C -0.039952 0.001967 -0.002935 15 H 0.007431 0.000071 0.000086 16 H -0.007811 0.000009 -0.000100 17 H -0.005980 -0.000203 0.000598 18 H -0.035220 -0.000099 -0.000047 19 H 0.579767 0.000101 -0.000057 20 H 0.000101 0.560912 -0.031784 21 H -0.000057 -0.031784 0.577962 Mulliken charges: 1 1 C -0.718187 2 Si 1.662969 3 C -0.680412 4 C -0.184096 5 C -0.131554 6 H 0.100118 7 H 0.111667 8 H 0.105143 9 H 0.100237 10 H 0.131995 11 H 0.114443 12 F -0.530779 13 C -0.452121 14 C -0.495576 15 H 0.139207 16 H 0.116548 17 H 0.121443 18 H 0.123721 19 H 0.120723 20 H 0.121311 21 H 0.123199 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473677 2 Si 1.662969 3 C -0.433974 4 C 0.021284 5 C 0.080231 12 F -0.530779 13 C -0.207677 14 C -0.118378 APT charges: 1 1 C -0.294422 2 Si 1.581257 3 C -0.291310 4 C 0.115225 5 C 0.120517 6 H -0.059671 7 H -0.039919 8 H -0.044820 9 H -0.054450 10 H -0.019798 11 H -0.002835 12 F -0.695710 13 C -0.276223 14 C 0.090978 15 H -0.007738 16 H -0.046796 17 H -0.015228 18 H -0.026013 19 H -0.014128 20 H -0.008398 21 H -0.010519 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313339 2 Si 1.581257 3 C -0.313942 4 C 0.015955 5 C 0.020927 12 F -0.695710 13 C -0.316363 14 C 0.021215 Electronic spatial extent (au): = 1312.7857 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3947 Y= 0.5078 Z= -1.7643 Tot= 1.8779 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2831 YY= -57.9074 ZZ= -60.6538 XY= 0.3471 XZ= -1.9434 YZ= 1.3247 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3317 YY= 0.7074 ZZ= -2.0391 XY= 0.3471 XZ= -1.9434 YZ= 1.3247 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0538 YYY= -6.4715 ZZZ= 5.0274 XYY= 2.1122 XXY= -3.2738 XXZ= 4.4497 XZZ= -1.2424 YZZ= 2.0584 YYZ= 3.1035 XYZ= 2.4058 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.5578 YYYY= -363.3778 ZZZZ= -288.9867 XXXY= -7.4059 XXXZ= 4.0005 YYYX= -6.4435 YYYZ= -8.8987 ZZZX= 2.3486 ZZZY= -3.2074 XXYY= -256.2883 XXZZ= -242.0935 YYZZ= -107.1231 XXYZ= -5.0622 YYXZ= 1.6664 ZZXY= 1.3446 N-N= 4.849421383359D+02 E-N=-2.446232797456D+03 KE= 6.240391260174D+02 Exact polarizability: 108.090 0.784 88.508 -0.641 2.812 80.899 Approx polarizability: 132.867 -0.441 124.776 -0.222 0.471 122.098 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000090283 -0.000022371 -0.000358892 2 14 0.000456834 -0.000262194 -0.000333274 3 6 0.000043086 0.000047720 0.000092405 4 6 -0.000013372 0.000101897 0.000078400 5 6 -0.000091569 0.000063386 -0.000045503 6 1 -0.000031079 -0.000002278 0.000027599 7 1 0.000034130 -0.000008007 0.000005724 8 1 0.000015316 0.000009155 0.000008789 9 1 0.000002593 -0.000001877 -0.000013247 10 1 0.000003372 -0.000019352 -0.000011625 11 1 -0.000001519 0.000025857 -0.000012320 12 9 0.000050073 -0.000136415 0.000403395 13 6 -0.000288113 0.000378991 -0.000034642 14 6 -0.000112446 0.000000824 -0.000021210 15 1 -0.000029346 -0.000071233 -0.000013294 16 1 -0.000011647 -0.000047843 0.000002924 17 1 0.000069901 0.000021765 0.000044011 18 1 -0.000013936 0.000033867 0.000143050 19 1 0.000015612 -0.000103938 -0.000038420 20 1 -0.000008594 -0.000097322 0.000034945 21 1 0.000000987 0.000089370 0.000041187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000456834 RMS 0.000130332 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 15 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9350025139 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= 0.000016 -0.000058 0.000069 Rot= 1.000000 -0.000012 0.000007 0.000012 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) = -626.034853964 A.U. after 7 cycles NFock= 7 Conv=0.67D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51433143D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.47D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.44D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.38D-02 2.40D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.68D-04 1.23D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.89D-07 4.59D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.43D-10 1.70D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.29D-13 4.95D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.30D-16 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.49 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. ********************************************************************** Alpha occ. eigenvalues -- -66.10932 -24.64787 -10.17192 -10.17092 -10.16603 Alpha occ. eigenvalues -- -10.16084 -10.15271 -10.15260 -5.27933 -3.64011 Alpha occ. eigenvalues -- -3.63664 -3.63591 -1.16463 -0.80770 -0.76060 Alpha occ. eigenvalues -- -0.71196 -0.65209 -0.62036 -0.57001 -0.51454 Alpha occ. eigenvalues -- -0.47201 -0.46749 -0.44933 -0.44091 -0.43047 Alpha occ. eigenvalues -- -0.41324 -0.40903 -0.39091 -0.37101 -0.36568 Alpha occ. eigenvalues -- -0.35568 -0.35464 -0.34008 -0.33062 -0.28836 Alpha occ. eigenvalues -- -0.28369 Alpha virt. eigenvalues -- -0.00748 0.00507 0.01395 0.01890 0.03325 Alpha virt. eigenvalues -- 0.03658 0.04073 0.05094 0.05548 0.05890 Alpha virt. eigenvalues -- 0.06264 0.07215 0.08215 0.08564 0.08830 Alpha virt. eigenvalues -- 0.09913 0.10351 0.10757 0.11359 0.11570 Alpha virt. eigenvalues -- 0.11926 0.12467 0.12826 0.13473 0.14436 Alpha virt. eigenvalues -- 0.14671 0.15239 0.15689 0.16230 0.16387 Alpha virt. eigenvalues -- 0.17200 0.18167 0.20080 0.20543 0.20809 Alpha virt. eigenvalues -- 0.21163 0.22859 0.22937 0.24358 0.24942 Alpha virt. eigenvalues -- 0.25712 0.26261 0.26765 0.28088 0.29530 Alpha virt. eigenvalues -- 0.30323 0.30516 0.30933 0.32903 0.33439 Alpha virt. eigenvalues -- 0.33966 0.35520 0.36196 0.36934 0.37666 Alpha virt. eigenvalues -- 0.39795 0.41175 0.42054 0.42246 0.43497 Alpha virt. eigenvalues -- 0.44419 0.46185 0.46702 0.47214 0.48903 Alpha virt. eigenvalues -- 0.51201 0.51343 0.52133 0.54721 0.55205 Alpha virt. eigenvalues -- 0.55732 0.57292 0.58139 0.60243 0.60994 Alpha virt. eigenvalues -- 0.62161 0.63001 0.63679 0.63865 0.65068 Alpha virt. eigenvalues -- 0.66344 0.67077 0.67304 0.70567 0.70853 Alpha virt. eigenvalues -- 0.71899 0.72311 0.73424 0.74230 0.75116 Alpha virt. eigenvalues -- 0.75443 0.76437 0.77431 0.80270 0.80930 Alpha virt. eigenvalues -- 0.83214 0.85858 0.86590 0.88188 0.89275 Alpha virt. eigenvalues -- 0.92231 0.94103 0.95547 0.97445 0.98456 Alpha virt. eigenvalues -- 1.04015 1.05338 1.06680 1.08552 1.09042 Alpha virt. eigenvalues -- 1.13124 1.14737 1.15540 1.18224 1.18954 Alpha virt. eigenvalues -- 1.23306 1.23893 1.25431 1.27063 1.28441 Alpha virt. eigenvalues -- 1.29374 1.31086 1.32969 1.35468 1.36893 Alpha virt. eigenvalues -- 1.38146 1.38574 1.39963 1.43562 1.44095 Alpha virt. eigenvalues -- 1.46123 1.47674 1.48680 1.51038 1.52499 Alpha virt. eigenvalues -- 1.57157 1.65113 1.68283 1.69486 1.72942 Alpha virt. eigenvalues -- 1.73825 1.77944 1.80013 1.80564 1.82436 Alpha virt. eigenvalues -- 1.84286 1.86722 1.87275 1.88338 1.89861 Alpha virt. eigenvalues -- 1.91728 1.93567 1.98052 1.99890 2.02063 Alpha virt. eigenvalues -- 2.02921 2.07617 2.09182 2.11958 2.14052 Alpha virt. eigenvalues -- 2.16113 2.18130 2.19663 2.21552 2.22863 Alpha virt. eigenvalues -- 2.23689 2.25732 2.27155 2.28573 2.30690 Alpha virt. eigenvalues -- 2.32585 2.33631 2.35020 2.37580 2.38650 Alpha virt. eigenvalues -- 2.39600 2.42683 2.43724 2.46495 2.47337 Alpha virt. eigenvalues -- 2.51835 2.56391 2.57213 2.60897 2.64468 Alpha virt. eigenvalues -- 2.70406 2.73795 2.75528 2.76765 2.78110 Alpha virt. eigenvalues -- 2.80010 2.80948 2.81563 2.83454 2.84846 Alpha virt. eigenvalues -- 2.87068 2.90079 2.91211 2.98249 3.03581 Alpha virt. eigenvalues -- 3.12054 3.20647 3.21781 3.23716 3.26767 Alpha virt. eigenvalues -- 3.27663 3.28700 3.29464 3.32965 3.36018 Alpha virt. eigenvalues -- 3.40545 3.41923 3.43977 3.44734 3.47365 Alpha virt. eigenvalues -- 3.49569 3.51102 3.52637 3.54733 3.55499 Alpha virt. eigenvalues -- 3.55928 3.58798 3.60690 3.60858 3.63601 Alpha virt. eigenvalues -- 3.65385 3.65890 3.69906 3.72926 3.73964 Alpha virt. eigenvalues -- 3.80103 3.81755 3.85870 3.90957 3.93744 Alpha virt. eigenvalues -- 4.18911 4.19700 4.21138 4.23214 4.23810 Alpha virt. eigenvalues -- 4.27834 4.31111 4.39706 4.41681 4.42219 Alpha virt. eigenvalues -- 4.46367 5.97227 6.40383 6.43803 6.49433 Alpha virt. eigenvalues -- 9.10148 9.10289 9.23257 9.27069 9.46410 Alpha virt. eigenvalues -- 11.54699 11.66558 11.74023 23.85191 23.89544 Alpha virt. eigenvalues -- 23.96519 23.99508 24.01481 24.04311 66.89326 Alpha virt. eigenvalues -- 141.47447 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.762342 0.238095 0.014884 -0.054312 0.041713 -0.024202 2 Si 0.238095 11.530572 0.297418 -0.063353 -0.042205 0.001792 3 C 0.014884 0.297418 5.730288 0.092970 -0.067527 0.012102 4 C -0.054312 -0.063353 0.092970 5.301329 0.125330 -0.032560 5 C 0.041713 -0.042205 -0.067527 0.125330 5.383269 0.399131 6 H -0.024202 0.001792 0.012102 -0.032560 0.399131 0.608565 7 H -0.081798 0.018646 -0.009849 -0.049581 0.463941 -0.040299 8 H -0.008267 0.014391 -0.070038 0.453399 -0.054617 -0.008749 9 H 0.018717 0.003711 -0.018926 0.396384 -0.042540 -0.000702 10 H -0.015283 -0.006503 0.400748 -0.056209 0.020190 -0.000146 11 H 0.000942 -0.034226 0.383557 -0.018223 0.013631 -0.000185 12 F 0.049403 0.290765 0.017267 -0.008248 -0.025419 -0.000069 13 C -0.030175 0.267177 -0.077645 0.071212 -0.017233 -0.001000 14 C 0.043088 -0.113071 -0.003808 0.004138 -0.016757 -0.000152 15 H -0.001499 -0.002832 -0.000632 -0.000459 -0.000462 0.000001 16 H 0.000512 0.007057 0.000734 0.000307 -0.000079 -0.000000 17 H -0.005019 0.000230 -0.001991 -0.000492 0.001967 0.000007 18 H -0.000565 -0.031575 -0.011000 0.001038 0.001567 0.000008 19 H -0.000815 0.001459 0.007551 -0.006370 -0.001771 0.000031 20 H 0.396343 -0.029336 -0.001306 0.014210 -0.015631 -0.001309 21 H 0.374047 -0.010572 -0.014173 0.013260 -0.035252 -0.012332 7 8 9 10 11 12 1 C -0.081798 -0.008267 0.018717 -0.015283 0.000942 0.049403 2 Si 0.018646 0.014391 0.003711 -0.006503 -0.034226 0.290765 3 C -0.009849 -0.070038 -0.018926 0.400748 0.383557 0.017267 4 C -0.049581 0.453399 0.396384 -0.056209 -0.018223 -0.008248 5 C 0.463941 -0.054617 -0.042540 0.020190 0.013631 -0.025419 6 H -0.040299 -0.008749 -0.000702 -0.000146 -0.000185 -0.000069 7 H 0.588114 0.007978 -0.007822 0.000818 -0.000245 -0.000653 8 H 0.007978 0.604708 -0.040323 0.007612 -0.010827 -0.000154 9 H -0.007822 -0.040323 0.604948 -0.011520 -0.000670 -0.000046 10 H 0.000818 0.007612 -0.011520 0.563030 -0.030097 -0.001538 11 H -0.000245 -0.010827 -0.000670 -0.030097 0.575221 0.000673 12 F -0.000653 -0.000154 -0.000046 -0.001538 0.000673 9.252452 13 C 0.000838 -0.001154 -0.001454 -0.001274 0.001466 -0.023398 14 C -0.000693 -0.000123 0.000348 -0.001723 0.002843 -0.020237 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003311 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000234 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000501 18 H 0.000003 0.000058 -0.000001 0.000030 0.001412 -0.003741 19 H 0.000000 0.000172 0.000022 0.000037 0.000436 0.002356 20 H -0.008523 -0.000141 -0.000179 0.000020 0.000007 -0.002596 21 H 0.007506 0.001012 -0.000133 -0.000135 -0.000176 0.000625 13 14 15 16 17 18 1 C -0.030175 0.043088 -0.001499 0.000512 -0.005019 -0.000565 2 Si 0.267177 -0.113071 -0.002832 0.007057 0.000230 -0.031575 3 C -0.077645 -0.003808 -0.000632 0.000734 -0.001991 -0.011000 4 C 0.071212 0.004138 -0.000459 0.000307 -0.000492 0.001038 5 C -0.017233 -0.016757 -0.000462 -0.000079 0.001967 0.001567 6 H -0.001000 -0.000152 0.000001 -0.000000 0.000007 0.000008 7 H 0.000838 -0.000693 0.000003 -0.000000 0.000006 0.000003 8 H -0.001154 -0.000123 0.000003 -0.000001 0.000010 0.000058 9 H -0.001454 0.000348 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001274 -0.001723 0.000006 0.000004 0.000001 0.000030 11 H 0.001466 0.002843 0.000005 -0.000015 0.000015 0.001412 12 F -0.023398 -0.020237 0.003311 -0.000234 -0.000501 -0.003741 13 C 5.539066 0.072777 -0.069364 -0.028771 -0.045770 0.413788 14 C 0.072777 5.340278 0.445007 0.396258 0.415509 -0.027117 15 H -0.069364 0.445007 0.547897 -0.031141 -0.031732 -0.005179 16 H -0.028771 0.396258 -0.031141 0.586909 -0.032757 -0.007459 17 H -0.045770 0.415509 -0.031732 -0.032757 0.576997 0.007500 18 H 0.413788 -0.027117 -0.005179 -0.007459 0.007500 0.572260 19 H 0.377485 -0.039315 0.007416 -0.007838 -0.005788 -0.035205 20 H -0.004210 0.001976 0.000074 0.000009 -0.000203 -0.000101 21 H 0.009838 -0.002894 0.000086 -0.000100 0.000589 -0.000046 19 20 21 1 C -0.000815 0.396343 0.374047 2 Si 0.001459 -0.029336 -0.010572 3 C 0.007551 -0.001306 -0.014173 4 C -0.006370 0.014210 0.013260 5 C -0.001771 -0.015631 -0.035252 6 H 0.000031 -0.001309 -0.012332 7 H 0.000000 -0.008523 0.007506 8 H 0.000172 -0.000141 0.001012 9 H 0.000022 -0.000179 -0.000133 10 H 0.000037 0.000020 -0.000135 11 H 0.000436 0.000007 -0.000176 12 F 0.002356 -0.002596 0.000625 13 C 0.377485 -0.004210 0.009838 14 C -0.039315 0.001976 -0.002894 15 H 0.007416 0.000074 0.000086 16 H -0.007838 0.000009 -0.000100 17 H -0.005788 -0.000203 0.000589 18 H -0.035205 -0.000101 -0.000046 19 H 0.579487 0.000099 -0.000075 20 H 0.000099 0.561200 -0.031845 21 H -0.000075 -0.031845 0.578003 Mulliken charges: 1 1 C -0.718153 2 Si 1.662363 3 C -0.680626 4 C -0.183769 5 C -0.131247 6 H 0.100069 7 H 0.111608 8 H 0.105049 9 H 0.100187 10 H 0.131931 11 H 0.114456 12 F -0.530020 13 C -0.452197 14 C -0.496333 15 H 0.139490 16 H 0.116606 17 H 0.121423 18 H 0.124326 19 H 0.120627 20 H 0.121443 21 H 0.122766 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473944 2 Si 1.662363 3 C -0.434239 4 C 0.021467 5 C 0.080430 12 F -0.530020 13 C -0.207245 14 C -0.118813 APT charges: 1 1 C -0.293924 2 Si 1.581066 3 C -0.291064 4 C 0.115305 5 C 0.120407 6 H -0.059552 7 H -0.039934 8 H -0.044885 9 H -0.054515 10 H -0.019754 11 H -0.002995 12 F -0.695589 13 C -0.277403 14 C 0.091302 15 H -0.007537 16 H -0.046708 17 H -0.015114 18 H -0.026125 19 H -0.013548 20 H -0.008927 21 H -0.010507 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313357 2 Si 1.581066 3 C -0.313813 4 C 0.015905 5 C 0.020921 12 F -0.695589 13 C -0.317077 14 C 0.021943 Electronic spatial extent (au): = 1312.7207 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3808 Y= 0.5008 Z= -1.7695 Tot= 1.8780 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2649 YY= -57.9179 ZZ= -60.6591 XY= 0.3428 XZ= -1.9481 YZ= 1.3243 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3490 YY= 0.6961 ZZ= -2.0451 XY= 0.3428 XZ= -1.9481 YZ= 1.3243 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1241 YYY= -6.4635 ZZZ= 4.9583 XYY= 2.1284 XXY= -3.2671 XXZ= 4.4349 XZZ= -1.2267 YZZ= 2.0570 YYZ= 3.0874 XYZ= 2.4048 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.2975 YYYY= -363.4009 ZZZZ= -288.9683 XXXY= -7.3891 XXXZ= 3.9312 YYYX= -6.3054 YYYZ= -8.9352 ZZZX= 2.1903 ZZZY= -3.0811 XXYY= -256.1933 XXZZ= -242.1011 YYZZ= -107.1885 XXYZ= -5.0522 YYXZ= 1.6746 ZZXY= 1.3717 N-N= 4.849350025139D+02 E-N=-2.446220016482D+03 KE= 6.240396911887D+02 Exact polarizability: 108.061 0.774 88.512 -0.625 2.800 80.902 Approx polarizability: 132.828 -0.451 124.778 -0.197 0.451 122.107 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000091646 0.000026458 0.000359950 2 14 -0.000458701 0.000262228 0.000332413 3 6 -0.000042504 -0.000048310 -0.000093475 4 6 0.000013277 -0.000102660 -0.000079215 5 6 0.000090267 -0.000063934 0.000046165 6 1 0.000030816 0.000000728 -0.000026890 7 1 -0.000034464 0.000006508 -0.000006572 8 1 -0.000015033 -0.000008993 -0.000009064 9 1 -0.000002068 0.000001026 0.000012182 10 1 -0.000002619 0.000018580 0.000009860 11 1 0.000002436 -0.000025360 0.000011146 12 9 -0.000049552 0.000134969 -0.000402635 13 6 0.000289634 -0.000382260 0.000027346 14 6 0.000113618 0.000002660 0.000023242 15 1 0.000028390 0.000072736 0.000012189 16 1 0.000010857 0.000049941 -0.000001586 17 1 -0.000069319 -0.000023898 -0.000042408 18 1 0.000012071 -0.000025654 -0.000144067 19 1 -0.000013102 0.000102808 0.000045736 20 1 0.000006839 0.000093978 -0.000038250 21 1 -0.000002488 -0.000091550 -0.000036066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000458701 RMS 0.000130611 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 15 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.8739998574 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= -0.000102 0.000017 -0.000014 Rot= 1.000000 0.000026 -0.000004 0.000011 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) = -626.034853896 A.U. after 7 cycles NFock= 7 Conv=0.79D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51434478D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.48D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.89D+00 2.42D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.39D-02 2.40D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.18D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.87D-07 4.53D-05. 38 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.43D-10 1.70D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.26D-13 5.12D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.27D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 362 with 66 vectors. Isotropic polarizability for W= 0.000000 92.51 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. ********************************************************************** Alpha occ. eigenvalues -- -66.10948 -24.64781 -10.17195 -10.17101 -10.16602 Alpha occ. eigenvalues -- -10.16081 -10.15292 -10.15271 -5.27944 -3.64023 Alpha occ. eigenvalues -- -3.63676 -3.63603 -1.16460 -0.80761 -0.76061 Alpha occ. eigenvalues -- -0.71200 -0.65201 -0.62036 -0.57000 -0.51456 Alpha occ. eigenvalues -- -0.47198 -0.46740 -0.44934 -0.44091 -0.43044 Alpha occ. eigenvalues -- -0.41323 -0.40898 -0.39092 -0.37106 -0.36563 Alpha occ. eigenvalues -- -0.35571 -0.35477 -0.34008 -0.33065 -0.28830 Alpha occ. eigenvalues -- -0.28360 Alpha virt. eigenvalues -- -0.00750 0.00508 0.01397 0.01892 0.03326 Alpha virt. eigenvalues -- 0.03656 0.04072 0.05092 0.05549 0.05894 Alpha virt. eigenvalues -- 0.06265 0.07217 0.08213 0.08565 0.08832 Alpha virt. eigenvalues -- 0.09909 0.10342 0.10761 0.11362 0.11565 Alpha virt. eigenvalues -- 0.11924 0.12468 0.12822 0.13475 0.14442 Alpha virt. eigenvalues -- 0.14665 0.15241 0.15685 0.16229 0.16388 Alpha virt. eigenvalues -- 0.17196 0.18162 0.20076 0.20544 0.20793 Alpha virt. eigenvalues -- 0.21153 0.22849 0.22942 0.24343 0.24927 Alpha virt. eigenvalues -- 0.25703 0.26261 0.26753 0.28078 0.29510 Alpha virt. eigenvalues -- 0.30330 0.30509 0.30928 0.32888 0.33460 Alpha virt. eigenvalues -- 0.33969 0.35510 0.36189 0.36943 0.37653 Alpha virt. eigenvalues -- 0.39797 0.41177 0.42061 0.42226 0.43510 Alpha virt. eigenvalues -- 0.44421 0.46191 0.46696 0.47212 0.48908 Alpha virt. eigenvalues -- 0.51214 0.51347 0.52130 0.54722 0.55182 Alpha virt. eigenvalues -- 0.55718 0.57283 0.58159 0.60251 0.60983 Alpha virt. eigenvalues -- 0.62155 0.62989 0.63672 0.63854 0.65075 Alpha virt. eigenvalues -- 0.66340 0.67069 0.67315 0.70557 0.70848 Alpha virt. eigenvalues -- 0.71896 0.72285 0.73398 0.74226 0.75110 Alpha virt. eigenvalues -- 0.75434 0.76416 0.77430 0.80248 0.80919 Alpha virt. eigenvalues -- 0.83205 0.85841 0.86571 0.88250 0.89258 Alpha virt. eigenvalues -- 0.92216 0.94054 0.95503 0.97458 0.98415 Alpha virt. eigenvalues -- 1.03976 1.05346 1.06649 1.08558 1.09045 Alpha virt. eigenvalues -- 1.13123 1.14707 1.15540 1.18236 1.18949 Alpha virt. eigenvalues -- 1.23318 1.23889 1.25460 1.27066 1.28442 Alpha virt. eigenvalues -- 1.29349 1.31081 1.32932 1.35459 1.36861 Alpha virt. eigenvalues -- 1.38117 1.38561 1.39955 1.43543 1.44084 Alpha virt. eigenvalues -- 1.46129 1.47648 1.48672 1.51023 1.52490 Alpha virt. eigenvalues -- 1.57128 1.65109 1.68282 1.69504 1.72927 Alpha virt. eigenvalues -- 1.73772 1.77920 1.80025 1.80525 1.82409 Alpha virt. eigenvalues -- 1.84289 1.86659 1.87278 1.88366 1.89908 Alpha virt. eigenvalues -- 1.91680 1.93544 1.98072 1.99863 2.02098 Alpha virt. eigenvalues -- 2.02912 2.07590 2.09199 2.12005 2.14087 Alpha virt. eigenvalues -- 2.16148 2.18093 2.19654 2.21540 2.22875 Alpha virt. eigenvalues -- 2.23692 2.25763 2.27118 2.28577 2.30698 Alpha virt. eigenvalues -- 2.32563 2.33643 2.34989 2.37570 2.38603 Alpha virt. eigenvalues -- 2.39608 2.42688 2.43671 2.46491 2.47284 Alpha virt. eigenvalues -- 2.51771 2.56416 2.57179 2.60862 2.64454 Alpha virt. eigenvalues -- 2.70407 2.73791 2.75538 2.76757 2.78107 Alpha virt. eigenvalues -- 2.80000 2.80938 2.81526 2.83488 2.84823 Alpha virt. eigenvalues -- 2.87072 2.90081 2.91230 2.98201 3.03563 Alpha virt. eigenvalues -- 3.12045 3.20600 3.21793 3.23721 3.26770 Alpha virt. eigenvalues -- 3.27657 3.28660 3.29460 3.32835 3.35967 Alpha virt. eigenvalues -- 3.40594 3.41880 3.44005 3.44719 3.47412 Alpha virt. eigenvalues -- 3.49542 3.51044 3.52597 3.54721 3.55423 Alpha virt. eigenvalues -- 3.55902 3.58745 3.60680 3.60843 3.63596 Alpha virt. eigenvalues -- 3.65349 3.65850 3.69927 3.72951 3.73967 Alpha virt. eigenvalues -- 3.80014 3.81717 3.85861 3.90912 3.93736 Alpha virt. eigenvalues -- 4.18904 4.19720 4.21147 4.23233 4.23784 Alpha virt. eigenvalues -- 4.27777 4.31060 4.39668 4.41675 4.42138 Alpha virt. eigenvalues -- 4.46361 5.97193 6.40394 6.43810 6.49445 Alpha virt. eigenvalues -- 9.10151 9.10295 9.23249 9.27059 9.46413 Alpha virt. eigenvalues -- 11.54678 11.66528 11.73983 23.85172 23.89554 Alpha virt. eigenvalues -- 23.96516 23.99429 24.01465 24.04334 66.89325 Alpha virt. eigenvalues -- 141.47403 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.760234 0.239405 0.014168 -0.053404 0.042257 -0.024221 2 Si 0.239405 11.529772 0.297375 -0.063142 -0.043146 0.001720 3 C 0.014168 0.297375 5.729491 0.092149 -0.066156 0.012165 4 C -0.053404 -0.063142 0.092149 5.301502 0.124998 -0.032629 5 C 0.042257 -0.043146 -0.066156 0.124998 5.383146 0.399156 6 H -0.024221 0.001720 0.012165 -0.032629 0.399156 0.608754 7 H -0.081670 0.018569 -0.009843 -0.049459 0.463834 -0.040322 8 H -0.008300 0.014281 -0.070206 0.453564 -0.054497 -0.008807 9 H 0.018806 0.003656 -0.018763 0.396362 -0.042716 -0.000708 10 H -0.015324 -0.006532 0.400785 -0.056339 0.020252 -0.000148 11 H 0.001008 -0.034003 0.384107 -0.018468 0.013493 -0.000185 12 F 0.049027 0.290793 0.017212 -0.008186 -0.025285 -0.000070 13 C -0.030125 0.268062 -0.077931 0.071278 -0.017207 -0.000996 14 C 0.042952 -0.112906 -0.003602 0.004101 -0.016798 -0.000150 15 H -0.001453 -0.002850 -0.000617 -0.000458 -0.000466 0.000001 16 H 0.000504 0.007064 0.000724 0.000310 -0.000077 -0.000000 17 H -0.005016 0.000102 -0.001992 -0.000495 0.001963 0.000007 18 H -0.000500 -0.031460 -0.010894 0.001020 0.001526 0.000008 19 H -0.000913 0.001337 0.007480 -0.006334 -0.001753 0.000031 20 H 0.396588 -0.029244 -0.001278 0.014152 -0.015758 -0.001316 21 H 0.374075 -0.010561 -0.014276 0.013344 -0.035493 -0.012407 7 8 9 10 11 12 1 C -0.081670 -0.008300 0.018806 -0.015324 0.001008 0.049027 2 Si 0.018569 0.014281 0.003656 -0.006532 -0.034003 0.290793 3 C -0.009843 -0.070206 -0.018763 0.400785 0.384107 0.017212 4 C -0.049459 0.453564 0.396362 -0.056339 -0.018468 -0.008186 5 C 0.463834 -0.054497 -0.042716 0.020252 0.013493 -0.025285 6 H -0.040322 -0.008807 -0.000708 -0.000148 -0.000185 -0.000070 7 H 0.587935 0.007961 -0.007825 0.000820 -0.000244 -0.000646 8 H 0.007961 0.604649 -0.040345 0.007628 -0.010751 -0.000153 9 H -0.007825 -0.040345 0.604996 -0.011534 -0.000682 -0.000045 10 H 0.000820 0.007628 -0.011534 0.563063 -0.030138 -0.001524 11 H -0.000244 -0.010751 -0.000682 -0.030138 0.575006 0.000671 12 F -0.000646 -0.000153 -0.000045 -0.001524 0.000671 9.252739 13 C 0.000842 -0.001122 -0.001459 -0.001280 0.001458 -0.023348 14 C -0.000692 -0.000122 0.000348 -0.001720 0.002783 -0.020283 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003298 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000234 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000508 18 H 0.000003 0.000057 -0.000001 0.000029 0.001398 -0.003727 19 H 0.000000 0.000171 0.000022 0.000038 0.000431 0.002364 20 H -0.008425 -0.000139 -0.000178 0.000020 0.000007 -0.002584 21 H 0.007512 0.001010 -0.000134 -0.000135 -0.000176 0.000634 13 14 15 16 17 18 1 C -0.030125 0.042952 -0.001453 0.000504 -0.005016 -0.000500 2 Si 0.268062 -0.112906 -0.002850 0.007064 0.000102 -0.031460 3 C -0.077931 -0.003602 -0.000617 0.000724 -0.001992 -0.010894 4 C 0.071278 0.004101 -0.000458 0.000310 -0.000495 0.001020 5 C -0.017207 -0.016798 -0.000466 -0.000077 0.001963 0.001526 6 H -0.000996 -0.000150 0.000001 -0.000000 0.000007 0.000008 7 H 0.000842 -0.000692 0.000003 -0.000000 0.000006 0.000003 8 H -0.001122 -0.000122 0.000003 -0.000001 0.000010 0.000057 9 H -0.001459 0.000348 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001280 -0.001720 0.000006 0.000004 0.000001 0.000029 11 H 0.001458 0.002783 0.000005 -0.000015 0.000015 0.001398 12 F -0.023348 -0.020283 0.003298 -0.000234 -0.000508 -0.003727 13 C 5.539043 0.072134 -0.069394 -0.028651 -0.045855 0.413293 14 C 0.072134 5.340350 0.445032 0.396141 0.415708 -0.026633 15 H -0.069394 0.445032 0.547902 -0.031153 -0.031752 -0.005091 16 H -0.028651 0.396141 -0.031153 0.586921 -0.032750 -0.007447 17 H -0.045855 0.415708 -0.031752 -0.032750 0.577097 0.007489 18 H 0.413293 -0.026633 -0.005091 -0.007447 0.007489 0.572111 19 H 0.377854 -0.039586 0.007425 -0.007835 -0.005892 -0.035184 20 H -0.004197 0.001993 0.000073 0.000009 -0.000204 -0.000100 21 H 0.009841 -0.002918 0.000086 -0.000100 0.000592 -0.000046 19 20 21 1 C -0.000913 0.396588 0.374075 2 Si 0.001337 -0.029244 -0.010561 3 C 0.007480 -0.001278 -0.014276 4 C -0.006334 0.014152 0.013344 5 C -0.001753 -0.015758 -0.035493 6 H 0.000031 -0.001316 -0.012407 7 H 0.000000 -0.008425 0.007512 8 H 0.000171 -0.000139 0.001010 9 H 0.000022 -0.000178 -0.000134 10 H 0.000038 0.000020 -0.000135 11 H 0.000431 0.000007 -0.000176 12 F 0.002364 -0.002584 0.000634 13 C 0.377854 -0.004197 0.009841 14 C -0.039586 0.001993 -0.002918 15 H 0.007425 0.000073 0.000086 16 H -0.007835 0.000009 -0.000100 17 H -0.005892 -0.000204 0.000592 18 H -0.035184 -0.000100 -0.000046 19 H 0.579499 0.000101 -0.000066 20 H 0.000101 0.560985 -0.031833 21 H -0.000066 -0.031833 0.578023 Mulliken charges: 1 1 C -0.718100 2 Si 1.661709 3 C -0.680096 4 C -0.183867 5 C -0.131274 6 H 0.100116 7 H 0.111640 8 H 0.105109 9 H 0.100199 10 H 0.132029 11 H 0.114280 12 F -0.530145 13 C -0.452241 14 C -0.496130 15 H 0.139398 16 H 0.116588 17 H 0.121473 18 H 0.124146 19 H 0.120809 20 H 0.121328 21 H 0.123028 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473744 2 Si 1.661709 3 C -0.433787 4 C 0.021441 5 C 0.080483 12 F -0.530145 13 C -0.207286 14 C -0.118671 APT charges: 1 1 C -0.293822 2 Si 1.580908 3 C -0.290284 4 C 0.115131 5 C 0.120476 6 H -0.059660 7 H -0.039928 8 H -0.044922 9 H -0.054581 10 H -0.020080 11 H -0.002959 12 F -0.695741 13 C -0.277544 14 C 0.091223 15 H -0.007577 16 H -0.046761 17 H -0.015110 18 H -0.025870 19 H -0.013657 20 H -0.008613 21 H -0.010629 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313064 2 Si 1.580908 3 C -0.313323 4 C 0.015627 5 C 0.020889 12 F -0.695741 13 C -0.317072 14 C 0.021776 Electronic spatial extent (au): = 1312.9422 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3830 Y= 0.5080 Z= -1.7702 Tot= 1.8811 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2712 YY= -57.9131 ZZ= -60.6619 XY= 0.3425 XZ= -1.9491 YZ= 1.3293 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3442 YY= 0.7023 ZZ= -2.0465 XY= 0.3425 XZ= -1.9491 YZ= 1.3293 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1423 YYY= -6.4564 ZZZ= 4.9817 XYY= 2.1319 XXY= -3.2675 XXZ= 4.4383 XZZ= -1.2278 YZZ= 2.0620 YYZ= 3.0859 XYZ= 2.4016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.4111 YYYY= -363.5828 ZZZZ= -289.0481 XXXY= -7.4315 XXXZ= 3.8954 YYYX= -6.3903 YYYZ= -8.8957 ZZZX= 2.1803 ZZZY= -3.1666 XXYY= -256.2838 XXZZ= -242.0886 YYZZ= -107.1790 XXYZ= -5.0527 YYXZ= 1.6672 ZZXY= 1.3588 N-N= 4.848739998574D+02 E-N=-2.446093582035D+03 KE= 6.240361775678D+02 Exact polarizability: 108.096 0.785 88.536 -0.620 2.809 80.910 Approx polarizability: 132.881 -0.436 124.820 -0.187 0.466 122.124 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044330 -0.000295467 -0.000144104 2 14 -0.000725155 -0.000290686 0.000267811 3 6 0.000250466 0.000517992 0.000462994 4 6 -0.000005121 0.000063550 -0.000035004 5 6 -0.000015286 -0.000034637 -0.000090168 6 1 -0.000009315 0.000007653 0.000042928 7 1 0.000028982 -0.000040259 -0.000008647 8 1 -0.000004962 -0.000019043 -0.000011222 9 1 0.000015334 -0.000028442 0.000007941 10 1 0.000007368 -0.000034502 -0.000032143 11 1 0.000124264 0.000114357 0.000010697 12 9 -0.000086812 0.000075386 -0.000298767 13 6 0.000113448 -0.000067894 -0.000193840 14 6 0.000134965 0.000075182 0.000005012 15 1 0.000001473 0.000000689 0.000002511 16 1 0.000019798 0.000016515 0.000010705 17 1 0.000006803 0.000005585 0.000006334 18 1 0.000031465 0.000001854 -0.000013529 19 1 0.000032510 -0.000005676 -0.000022531 20 1 0.000009157 -0.000067265 0.000015728 21 1 0.000026288 0.000005108 0.000017294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000725155 RMS 0.000158385 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 16 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 485.0033339837 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= 0.000102 -0.000017 0.000014 Rot= 1.000000 -0.000026 0.000004 -0.000011 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) = -626.034853912 A.U. after 7 cycles NFock= 7 Conv=0.79D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51898025D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.77D+01 1.47D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.35D-02 2.39D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.20D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.87D-07 4.60D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.42D-10 1.70D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.27D-13 4.96D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.28D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.48 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. ********************************************************************** Alpha occ. eigenvalues -- -66.10912 -24.64793 -10.17200 -10.17099 -10.16594 Alpha occ. eigenvalues -- -10.16081 -10.15269 -10.15249 -5.27918 -3.63996 Alpha occ. eigenvalues -- -3.63648 -3.63576 -1.16495 -0.80787 -0.76026 Alpha occ. eigenvalues -- -0.71206 -0.65219 -0.62017 -0.57013 -0.51464 Alpha occ. eigenvalues -- -0.47215 -0.46763 -0.44914 -0.44089 -0.43060 Alpha occ. eigenvalues -- -0.41336 -0.40910 -0.39082 -0.37095 -0.36566 Alpha occ. eigenvalues -- -0.35556 -0.35468 -0.34009 -0.33073 -0.28826 Alpha occ. eigenvalues -- -0.28384 Alpha virt. eigenvalues -- -0.00747 0.00509 0.01397 0.01888 0.03326 Alpha virt. eigenvalues -- 0.03657 0.04073 0.05096 0.05547 0.05895 Alpha virt. eigenvalues -- 0.06267 0.07219 0.08217 0.08562 0.08834 Alpha virt. eigenvalues -- 0.09914 0.10351 0.10761 0.11362 0.11574 Alpha virt. eigenvalues -- 0.11923 0.12469 0.12824 0.13470 0.14434 Alpha virt. eigenvalues -- 0.14679 0.15239 0.15687 0.16233 0.16400 Alpha virt. eigenvalues -- 0.17199 0.18174 0.20085 0.20551 0.20817 Alpha virt. eigenvalues -- 0.21168 0.22861 0.22941 0.24359 0.24935 Alpha virt. eigenvalues -- 0.25714 0.26263 0.26766 0.28084 0.29538 Alpha virt. eigenvalues -- 0.30313 0.30518 0.30929 0.32909 0.33447 Alpha virt. eigenvalues -- 0.33968 0.35543 0.36193 0.36941 0.37663 Alpha virt. eigenvalues -- 0.39797 0.41177 0.42061 0.42243 0.43492 Alpha virt. eigenvalues -- 0.44430 0.46186 0.46723 0.47219 0.48899 Alpha virt. eigenvalues -- 0.51191 0.51344 0.52134 0.54719 0.55196 Alpha virt. eigenvalues -- 0.55733 0.57307 0.58142 0.60229 0.60999 Alpha virt. eigenvalues -- 0.62150 0.63005 0.63693 0.63867 0.65071 Alpha virt. eigenvalues -- 0.66347 0.67083 0.67326 0.70544 0.70847 Alpha virt. eigenvalues -- 0.71904 0.72309 0.73431 0.74259 0.75125 Alpha virt. eigenvalues -- 0.75453 0.76398 0.77460 0.80278 0.80948 Alpha virt. eigenvalues -- 0.83238 0.85844 0.86603 0.88209 0.89288 Alpha virt. eigenvalues -- 0.92267 0.94089 0.95566 0.97473 0.98432 Alpha virt. eigenvalues -- 1.04043 1.05334 1.06686 1.08570 1.09036 Alpha virt. eigenvalues -- 1.13124 1.14731 1.15514 1.18220 1.18950 Alpha virt. eigenvalues -- 1.23318 1.23894 1.25434 1.27056 1.28441 Alpha virt. eigenvalues -- 1.29388 1.31073 1.32961 1.35492 1.36890 Alpha virt. eigenvalues -- 1.38161 1.38589 1.39959 1.43570 1.44081 Alpha virt. eigenvalues -- 1.46137 1.47720 1.48683 1.51048 1.52527 Alpha virt. eigenvalues -- 1.57121 1.65112 1.68302 1.69461 1.72999 Alpha virt. eigenvalues -- 1.73793 1.77985 1.80023 1.80553 1.82447 Alpha virt. eigenvalues -- 1.84293 1.86723 1.87271 1.88378 1.89845 Alpha virt. eigenvalues -- 1.91683 1.93582 1.97976 1.99905 2.02037 Alpha virt. eigenvalues -- 2.02905 2.07617 2.09216 2.12000 2.14077 Alpha virt. eigenvalues -- 2.16149 2.18114 2.19713 2.21558 2.22830 Alpha virt. eigenvalues -- 2.23695 2.25740 2.27176 2.28579 2.30687 Alpha virt. eigenvalues -- 2.32597 2.33646 2.35028 2.37591 2.38665 Alpha virt. eigenvalues -- 2.39598 2.42702 2.43729 2.46524 2.47314 Alpha virt. eigenvalues -- 2.51851 2.56410 2.57210 2.60937 2.64484 Alpha virt. eigenvalues -- 2.70420 2.73799 2.75552 2.76795 2.78108 Alpha virt. eigenvalues -- 2.80024 2.80956 2.81559 2.83475 2.84841 Alpha virt. eigenvalues -- 2.87154 2.90159 2.91191 2.98250 3.03638 Alpha virt. eigenvalues -- 3.12016 3.20690 3.21821 3.23693 3.26788 Alpha virt. eigenvalues -- 3.27615 3.28680 3.29456 3.32993 3.35976 Alpha virt. eigenvalues -- 3.40591 3.41888 3.44033 3.44741 3.47408 Alpha virt. eigenvalues -- 3.49591 3.51113 3.52606 3.54719 3.55536 Alpha virt. eigenvalues -- 3.55929 3.58806 3.60679 3.60864 3.63610 Alpha virt. eigenvalues -- 3.65348 3.65876 3.69912 3.72944 3.73947 Alpha virt. eigenvalues -- 3.80158 3.81747 3.85872 3.90941 3.93755 Alpha virt. eigenvalues -- 4.18900 4.19705 4.21142 4.23242 4.23809 Alpha virt. eigenvalues -- 4.27833 4.31128 4.39670 4.41598 4.42283 Alpha virt. eigenvalues -- 4.46359 5.97263 6.40387 6.43803 6.49425 Alpha virt. eigenvalues -- 9.10152 9.10298 9.23291 9.27079 9.46519 Alpha virt. eigenvalues -- 11.54748 11.66592 11.74098 23.85193 23.89512 Alpha virt. eigenvalues -- 23.96535 23.99528 24.01481 24.04316 66.89364 Alpha virt. eigenvalues -- 141.47518 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.762019 0.238064 0.014142 -0.054016 0.042241 -0.024174 2 Si 0.238064 11.528794 0.298068 -0.063399 -0.042499 0.001756 3 C 0.014142 0.298068 5.729724 0.093462 -0.067803 0.012152 4 C -0.054016 -0.063399 0.093462 5.300669 0.125694 -0.032600 5 C 0.042241 -0.042499 -0.067803 0.125694 5.383159 0.399143 6 H -0.024174 0.001756 0.012152 -0.032600 0.399143 0.608526 7 H -0.081836 0.018676 -0.009791 -0.049613 0.463903 -0.040296 8 H -0.008173 0.014339 -0.069845 0.453233 -0.054598 -0.008731 9 H 0.018744 0.003679 -0.019000 0.396465 -0.042526 -0.000690 10 H -0.015163 -0.006649 0.400832 -0.056228 0.020166 -0.000146 11 H 0.000902 -0.034426 0.383278 -0.018029 0.013709 -0.000186 12 F 0.049460 0.290143 0.017392 -0.008190 -0.025456 -0.000069 13 C -0.029983 0.267916 -0.076874 0.070765 -0.017046 -0.001000 14 C 0.043111 -0.112586 -0.003859 0.004149 -0.016752 -0.000153 15 H -0.001439 -0.002853 -0.000625 -0.000458 -0.000469 0.000001 16 H 0.000494 0.007065 0.000734 0.000304 -0.000075 -0.000000 17 H -0.005027 0.000125 -0.002011 -0.000484 0.001961 0.000007 18 H -0.000495 -0.031398 -0.010947 0.001047 0.001529 0.000008 19 H -0.000884 0.001342 0.007514 -0.006331 -0.001785 0.000031 20 H 0.396328 -0.029350 -0.001288 0.014150 -0.015569 -0.001321 21 H 0.373923 -0.010435 -0.014310 0.013410 -0.035404 -0.012329 7 8 9 10 11 12 1 C -0.081836 -0.008173 0.018744 -0.015163 0.000902 0.049460 2 Si 0.018676 0.014339 0.003679 -0.006649 -0.034426 0.290143 3 C -0.009791 -0.069845 -0.019000 0.400832 0.383278 0.017392 4 C -0.049613 0.453233 0.396465 -0.056228 -0.018029 -0.008190 5 C 0.463903 -0.054598 -0.042526 0.020166 0.013709 -0.025456 6 H -0.040296 -0.008731 -0.000690 -0.000146 -0.000186 -0.000069 7 H 0.588095 0.007972 -0.007843 0.000808 -0.000247 -0.000657 8 H 0.007972 0.604595 -0.040318 0.007600 -0.010860 -0.000156 9 H -0.007843 -0.040318 0.604903 -0.011546 -0.000656 -0.000046 10 H 0.000808 0.007600 -0.011546 0.563024 -0.030039 -0.001569 11 H -0.000247 -0.010860 -0.000656 -0.030039 0.575235 0.000668 12 F -0.000657 -0.000156 -0.000046 -0.001569 0.000668 9.253666 13 C 0.000837 -0.001134 -0.001448 -0.001239 0.001477 -0.023656 14 C -0.000692 -0.000122 0.000347 -0.001709 0.002864 -0.020090 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003296 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000016 -0.000234 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000508 18 H 0.000003 0.000057 -0.000001 0.000029 0.001419 -0.003719 19 H 0.000001 0.000170 0.000022 0.000037 0.000435 0.002368 20 H -0.008476 -0.000140 -0.000179 0.000021 0.000006 -0.002617 21 H 0.007513 0.001015 -0.000134 -0.000137 -0.000177 0.000626 13 14 15 16 17 18 1 C -0.029983 0.043111 -0.001439 0.000494 -0.005027 -0.000495 2 Si 0.267916 -0.112586 -0.002853 0.007065 0.000125 -0.031398 3 C -0.076874 -0.003859 -0.000625 0.000734 -0.002011 -0.010947 4 C 0.070765 0.004149 -0.000458 0.000304 -0.000484 0.001047 5 C -0.017046 -0.016752 -0.000469 -0.000075 0.001961 0.001529 6 H -0.001000 -0.000153 0.000001 -0.000000 0.000007 0.000008 7 H 0.000837 -0.000692 0.000003 -0.000000 0.000006 0.000003 8 H -0.001134 -0.000122 0.000003 -0.000001 0.000010 0.000057 9 H -0.001448 0.000347 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001239 -0.001709 0.000006 0.000004 0.000001 0.000029 11 H 0.001477 0.002864 0.000005 -0.000016 0.000015 0.001419 12 F -0.023656 -0.020090 0.003296 -0.000234 -0.000508 -0.003719 13 C 5.536766 0.073447 -0.069259 -0.028893 -0.045725 0.413519 14 C 0.073447 5.338496 0.444889 0.396416 0.415570 -0.026903 15 H -0.069259 0.444889 0.548043 -0.031157 -0.031770 -0.005098 16 H -0.028893 0.396416 -0.031157 0.586883 -0.032753 -0.007430 17 H -0.045725 0.415570 -0.031770 -0.032753 0.577183 0.007488 18 H 0.413519 -0.026903 -0.005098 -0.007430 0.007488 0.572385 19 H 0.377945 -0.039679 0.007422 -0.007814 -0.005875 -0.035243 20 H -0.004150 0.001950 0.000072 0.000009 -0.000202 -0.000100 21 H 0.009804 -0.002912 0.000086 -0.000100 0.000595 -0.000046 19 20 21 1 C -0.000884 0.396328 0.373923 2 Si 0.001342 -0.029350 -0.010435 3 C 0.007514 -0.001288 -0.014310 4 C -0.006331 0.014150 0.013410 5 C -0.001785 -0.015569 -0.035404 6 H 0.000031 -0.001321 -0.012329 7 H 0.000001 -0.008476 0.007513 8 H 0.000170 -0.000140 0.001015 9 H 0.000022 -0.000179 -0.000134 10 H 0.000037 0.000021 -0.000137 11 H 0.000435 0.000006 -0.000177 12 F 0.002368 -0.002617 0.000626 13 C 0.377945 -0.004150 0.009804 14 C -0.039679 0.001950 -0.002912 15 H 0.007422 0.000072 0.000086 16 H -0.007814 0.000009 -0.000100 17 H -0.005875 -0.000202 0.000595 18 H -0.035243 -0.000100 -0.000046 19 H 0.579753 0.000100 -0.000067 20 H 0.000100 0.561128 -0.031797 21 H -0.000067 -0.031797 0.577941 Mulliken charges: 1 1 C -0.718239 2 Si 1.663627 3 C -0.680946 4 C -0.184000 5 C -0.131524 6 H 0.100071 7 H 0.111635 8 H 0.105083 9 H 0.100225 10 H 0.131897 11 H 0.114624 12 F -0.530655 13 C -0.452069 14 C -0.495785 15 H 0.139300 16 H 0.116566 17 H 0.121393 18 H 0.123897 19 H 0.120540 20 H 0.121424 21 H 0.122935 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473879 2 Si 1.663627 3 C -0.434425 4 C 0.021308 5 C 0.080182 12 F -0.530655 13 C -0.207632 14 C -0.118526 APT charges: 1 1 C -0.294524 2 Si 1.581417 3 C -0.292092 4 C 0.115399 5 C 0.120449 6 H -0.059564 7 H -0.039924 8 H -0.044783 9 H -0.054383 10 H -0.019472 11 H -0.002873 12 F -0.695559 13 C -0.276085 14 C 0.091054 15 H -0.007697 16 H -0.046744 17 H -0.015231 18 H -0.026264 19 H -0.014017 20 H -0.008712 21 H -0.010395 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313630 2 Si 1.581417 3 C -0.314437 4 C 0.016233 5 C 0.020961 12 F -0.695559 13 C -0.316366 14 C 0.021382 Electronic spatial extent (au): = 1312.5640 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3925 Y= 0.5006 Z= -1.7636 Tot= 1.8748 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2768 YY= -57.9121 ZZ= -60.6510 XY= 0.3474 XZ= -1.9424 YZ= 1.3196 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3365 YY= 0.7012 ZZ= -2.0376 XY= 0.3474 XZ= -1.9424 YZ= 1.3196 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0358 YYY= -6.4785 ZZZ= 5.0040 XYY= 2.1087 XXY= -3.2735 XXZ= 4.4463 XZZ= -1.2412 YZZ= 2.0535 YYZ= 3.1050 XYZ= 2.4090 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.4437 YYYY= -363.1960 ZZZZ= -288.9064 XXXY= -7.3638 XXXZ= 4.0361 YYYX= -6.3588 YYYZ= -8.9382 ZZZX= 2.3584 ZZZY= -3.1222 XXYY= -256.1975 XXZZ= -242.1057 YYZZ= -107.1325 XXYZ= -5.0616 YYXZ= 1.6739 ZZXY= 1.3576 N-N= 4.850033339837D+02 E-N=-2.446359673911D+03 KE= 6.240426988559D+02 Exact polarizability: 108.055 0.773 88.484 -0.646 2.804 80.890 Approx polarizability: 132.815 -0.455 124.734 -0.231 0.456 122.081 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000044645 0.000296886 0.000144486 2 14 0.000727668 0.000293287 -0.000265316 3 6 -0.000255097 -0.000526378 -0.000466323 4 6 0.000005114 -0.000064661 0.000033607 5 6 0.000014264 0.000034288 0.000090935 6 1 0.000009270 -0.000009482 -0.000042069 7 1 -0.000029292 0.000038755 0.000007784 8 1 0.000005147 0.000019160 0.000011054 9 1 -0.000014428 0.000027721 -0.000008967 10 1 -0.000005093 0.000035156 0.000026826 11 1 -0.000124675 -0.000111035 -0.000008002 12 9 0.000087348 -0.000076424 0.000299065 13 6 -0.000111744 0.000068556 0.000192686 14 6 -0.000134761 -0.000073819 -0.000004256 15 1 -0.000001705 -0.000000022 -0.000001856 16 1 -0.000019857 -0.000014624 -0.000009739 17 1 -0.000007312 -0.000004524 -0.000004950 18 1 -0.000030835 -0.000000506 0.000013081 19 1 -0.000032125 0.000007162 0.000022812 20 1 -0.000010204 0.000065874 -0.000015352 21 1 -0.000027038 -0.000005370 -0.000015506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000727668 RMS 0.000159236 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 16 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9085704195 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= 0.000039 0.000028 0.000006 Rot= 1.000000 -0.000010 -0.000003 0.000003 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) = -626.034853211 A.U. after 7 cycles NFock= 7 Conv=0.76D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51664409D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.48D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.89D+00 2.42D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.37D-02 2.40D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.12D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.86D-07 4.55D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.42D-10 1.71D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.28D-13 4.90D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.29D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.49 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. ********************************************************************** Alpha occ. eigenvalues -- -66.10936 -24.64765 -10.17206 -10.17115 -10.16593 Alpha occ. eigenvalues -- -10.16079 -10.15289 -10.15263 -5.27936 -3.64014 Alpha occ. eigenvalues -- -3.63667 -3.63595 -1.16426 -0.80788 -0.76031 Alpha occ. eigenvalues -- -0.71216 -0.65221 -0.62020 -0.57022 -0.51439 Alpha occ. eigenvalues -- -0.47211 -0.46760 -0.44915 -0.44069 -0.43047 Alpha occ. eigenvalues -- -0.41310 -0.40879 -0.39083 -0.37103 -0.36573 Alpha occ. eigenvalues -- -0.35561 -0.35481 -0.34016 -0.33081 -0.28825 Alpha occ. eigenvalues -- -0.28390 Alpha virt. eigenvalues -- -0.00750 0.00508 0.01396 0.01889 0.03323 Alpha virt. eigenvalues -- 0.03650 0.04070 0.05093 0.05546 0.05896 Alpha virt. eigenvalues -- 0.06262 0.07218 0.08214 0.08561 0.08833 Alpha virt. eigenvalues -- 0.09909 0.10343 0.10765 0.11365 0.11569 Alpha virt. eigenvalues -- 0.11922 0.12469 0.12818 0.13471 0.14435 Alpha virt. eigenvalues -- 0.14667 0.15232 0.15687 0.16232 0.16390 Alpha virt. eigenvalues -- 0.17196 0.18163 0.20076 0.20553 0.20799 Alpha virt. eigenvalues -- 0.21156 0.22861 0.22944 0.24347 0.24920 Alpha virt. eigenvalues -- 0.25703 0.26253 0.26754 0.28082 0.29514 Alpha virt. eigenvalues -- 0.30328 0.30512 0.30925 0.32897 0.33451 Alpha virt. eigenvalues -- 0.33970 0.35520 0.36196 0.36937 0.37658 Alpha virt. eigenvalues -- 0.39792 0.41179 0.42059 0.42222 0.43494 Alpha virt. eigenvalues -- 0.44435 0.46186 0.46705 0.47210 0.48887 Alpha virt. eigenvalues -- 0.51199 0.51339 0.52121 0.54726 0.55184 Alpha virt. eigenvalues -- 0.55719 0.57300 0.58140 0.60232 0.60998 Alpha virt. eigenvalues -- 0.62142 0.62998 0.63673 0.63852 0.65079 Alpha virt. eigenvalues -- 0.66337 0.67080 0.67325 0.70548 0.70830 Alpha virt. eigenvalues -- 0.71898 0.72311 0.73413 0.74248 0.75115 Alpha virt. eigenvalues -- 0.75452 0.76405 0.77424 0.80246 0.80932 Alpha virt. eigenvalues -- 0.83230 0.85847 0.86578 0.88223 0.89267 Alpha virt. eigenvalues -- 0.92231 0.94070 0.95508 0.97452 0.98428 Alpha virt. eigenvalues -- 1.04003 1.05343 1.06664 1.08572 1.09034 Alpha virt. eigenvalues -- 1.13126 1.14716 1.15522 1.18218 1.18938 Alpha virt. eigenvalues -- 1.23324 1.23891 1.25433 1.27055 1.28429 Alpha virt. eigenvalues -- 1.29375 1.31068 1.32934 1.35497 1.36869 Alpha virt. eigenvalues -- 1.38122 1.38581 1.39957 1.43543 1.44084 Alpha virt. eigenvalues -- 1.46140 1.47696 1.48707 1.51022 1.52528 Alpha virt. eigenvalues -- 1.57096 1.65115 1.68300 1.69512 1.72956 Alpha virt. eigenvalues -- 1.73748 1.77947 1.80015 1.80599 1.82413 Alpha virt. eigenvalues -- 1.84264 1.86729 1.87281 1.88337 1.89861 Alpha virt. eigenvalues -- 1.91663 1.93572 1.98011 1.99896 2.02095 Alpha virt. eigenvalues -- 2.02931 2.07597 2.09224 2.11999 2.14081 Alpha virt. eigenvalues -- 2.16125 2.18071 2.19672 2.21556 2.22867 Alpha virt. eigenvalues -- 2.23688 2.25746 2.27118 2.28568 2.30703 Alpha virt. eigenvalues -- 2.32572 2.33652 2.34997 2.37587 2.38648 Alpha virt. eigenvalues -- 2.39596 2.42672 2.43673 2.46536 2.47276 Alpha virt. eigenvalues -- 2.51816 2.56424 2.57200 2.60913 2.64470 Alpha virt. eigenvalues -- 2.70422 2.73768 2.75547 2.76756 2.78106 Alpha virt. eigenvalues -- 2.79999 2.80937 2.81529 2.83468 2.84803 Alpha virt. eigenvalues -- 2.86985 2.90036 2.91193 2.98208 3.03617 Alpha virt. eigenvalues -- 3.11984 3.20644 3.21801 3.23707 3.26760 Alpha virt. eigenvalues -- 3.27620 3.28657 3.29437 3.32923 3.35961 Alpha virt. eigenvalues -- 3.40587 3.41843 3.44041 3.44737 3.47397 Alpha virt. eigenvalues -- 3.49565 3.51072 3.52600 3.54720 3.55484 Alpha virt. eigenvalues -- 3.55899 3.58787 3.60681 3.60843 3.63610 Alpha virt. eigenvalues -- 3.65347 3.65844 3.69924 3.72933 3.73919 Alpha virt. eigenvalues -- 3.80088 3.81733 3.85863 3.90906 3.93721 Alpha virt. eigenvalues -- 4.18880 4.19722 4.21132 4.23242 4.23799 Alpha virt. eigenvalues -- 4.27804 4.31067 4.39657 4.41625 4.42189 Alpha virt. eigenvalues -- 4.46315 5.97246 6.40404 6.43817 6.49448 Alpha virt. eigenvalues -- 9.10157 9.10308 9.23276 9.27055 9.46353 Alpha virt. eigenvalues -- 11.54729 11.66442 11.74005 23.85166 23.89525 Alpha virt. eigenvalues -- 23.96524 23.99482 24.01477 24.04327 66.89325 Alpha virt. eigenvalues -- 141.47444 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.762935 0.238309 0.013929 -0.053594 0.041498 -0.024245 2 Si 0.238309 11.529737 0.297467 -0.063497 -0.042291 0.001730 3 C 0.013929 0.297467 5.730803 0.092178 -0.066926 0.012154 4 C -0.053594 -0.063497 0.092178 5.301570 0.125230 -0.032648 5 C 0.041498 -0.042291 -0.066926 0.125230 5.383712 0.399247 6 H -0.024245 0.001730 0.012154 -0.032648 0.399247 0.608528 7 H -0.081534 0.018583 -0.009770 -0.049423 0.463661 -0.040278 8 H -0.008228 0.014273 -0.070140 0.453458 -0.054512 -0.008794 9 H 0.018711 0.003708 -0.018779 0.396340 -0.042600 -0.000689 10 H -0.015357 -0.006615 0.400800 -0.056491 0.020401 -0.000148 11 H 0.000973 -0.034123 0.383786 -0.018159 0.013509 -0.000185 12 F 0.049155 0.291152 0.017129 -0.008136 -0.025378 -0.000069 13 C -0.029960 0.268107 -0.077205 0.070933 -0.017094 -0.000999 14 C 0.043121 -0.112619 -0.003653 0.004162 -0.016773 -0.000149 15 H -0.001419 -0.002853 -0.000617 -0.000458 -0.000472 0.000001 16 H 0.000494 0.007072 0.000726 0.000306 -0.000076 -0.000000 17 H -0.005070 0.000085 -0.002004 -0.000487 0.001976 0.000007 18 H -0.000511 -0.031449 -0.010869 0.001050 0.001510 0.000008 19 H -0.000868 0.001332 0.007479 -0.006357 -0.001774 0.000031 20 H 0.396257 -0.029384 -0.001347 0.014149 -0.015457 -0.001310 21 H 0.374147 -0.010650 -0.014157 0.013444 -0.035489 -0.012372 7 8 9 10 11 12 1 C -0.081534 -0.008228 0.018711 -0.015357 0.000973 0.049155 2 Si 0.018583 0.014273 0.003708 -0.006615 -0.034123 0.291152 3 C -0.009770 -0.070140 -0.018779 0.400800 0.383786 0.017129 4 C -0.049423 0.453458 0.396340 -0.056491 -0.018159 -0.008136 5 C 0.463661 -0.054512 -0.042600 0.020401 0.013509 -0.025378 6 H -0.040278 -0.008794 -0.000689 -0.000148 -0.000185 -0.000069 7 H 0.587779 0.007955 -0.007791 0.000815 -0.000244 -0.000649 8 H 0.007955 0.604567 -0.040322 0.007622 -0.010747 -0.000152 9 H -0.007791 -0.040322 0.604844 -0.011525 -0.000683 -0.000045 10 H 0.000815 0.007622 -0.011525 0.562833 -0.030044 -0.001506 11 H -0.000244 -0.010747 -0.000683 -0.030044 0.574857 0.000665 12 F -0.000649 -0.000152 -0.000045 -0.001506 0.000665 9.251896 13 C 0.000842 -0.001121 -0.001450 -0.001275 0.001462 -0.023504 14 C -0.000690 -0.000118 0.000345 -0.001715 0.002793 -0.020205 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003289 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000233 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000506 18 H 0.000003 0.000057 -0.000001 0.000029 0.001403 -0.003712 19 H 0.000000 0.000171 0.000022 0.000037 0.000433 0.002364 20 H -0.008483 -0.000141 -0.000178 0.000019 0.000007 -0.002581 21 H 0.007487 0.000997 -0.000133 -0.000137 -0.000176 0.000624 13 14 15 16 17 18 1 C -0.029960 0.043121 -0.001419 0.000494 -0.005070 -0.000511 2 Si 0.268107 -0.112619 -0.002853 0.007072 0.000085 -0.031449 3 C -0.077205 -0.003653 -0.000617 0.000726 -0.002004 -0.010869 4 C 0.070933 0.004162 -0.000458 0.000306 -0.000487 0.001050 5 C -0.017094 -0.016773 -0.000472 -0.000076 0.001976 0.001510 6 H -0.000999 -0.000149 0.000001 -0.000000 0.000007 0.000008 7 H 0.000842 -0.000690 0.000003 -0.000000 0.000006 0.000003 8 H -0.001121 -0.000118 0.000003 -0.000001 0.000010 0.000057 9 H -0.001450 0.000345 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001275 -0.001715 0.000006 0.000004 0.000001 0.000029 11 H 0.001462 0.002793 0.000005 -0.000015 0.000015 0.001403 12 F -0.023504 -0.020205 0.003289 -0.000233 -0.000506 -0.003712 13 C 5.536874 0.073202 -0.069356 -0.028774 -0.045780 0.413365 14 C 0.073202 5.338550 0.445017 0.396289 0.415624 -0.026625 15 H -0.069356 0.445017 0.547918 -0.031150 -0.031780 -0.005071 16 H -0.028774 0.396289 -0.031150 0.586896 -0.032761 -0.007415 17 H -0.045780 0.415624 -0.031780 -0.032761 0.577354 0.007487 18 H 0.413365 -0.026625 -0.005071 -0.007415 0.007487 0.572233 19 H 0.377950 -0.039685 0.007424 -0.007818 -0.005918 -0.035231 20 H -0.004248 0.002000 0.000072 0.000009 -0.000203 -0.000101 21 H 0.009809 -0.002900 0.000086 -0.000100 0.000598 -0.000046 19 20 21 1 C -0.000868 0.396257 0.374147 2 Si 0.001332 -0.029384 -0.010650 3 C 0.007479 -0.001347 -0.014157 4 C -0.006357 0.014149 0.013444 5 C -0.001774 -0.015457 -0.035489 6 H 0.000031 -0.001310 -0.012372 7 H 0.000000 -0.008483 0.007487 8 H 0.000171 -0.000141 0.000997 9 H 0.000022 -0.000178 -0.000133 10 H 0.000037 0.000019 -0.000137 11 H 0.000433 0.000007 -0.000176 12 F 0.002364 -0.002581 0.000624 13 C 0.377950 -0.004248 0.009809 14 C -0.039685 0.002000 -0.002900 15 H 0.007424 0.000072 0.000086 16 H -0.007818 0.000009 -0.000100 17 H -0.005918 -0.000203 0.000598 18 H -0.035231 -0.000101 -0.000046 19 H 0.579753 0.000100 -0.000064 20 H 0.000100 0.560839 -0.031750 21 H -0.000064 -0.031750 0.577647 Mulliken charges: 1 1 C -0.718742 2 Si 1.661925 3 C -0.680985 4 C -0.183571 5 C -0.131901 6 H 0.100179 7 H 0.111728 8 H 0.105162 9 H 0.100224 10 H 0.132245 11 H 0.114468 12 F -0.529598 13 C -0.451778 14 C -0.495973 15 H 0.139350 16 H 0.116549 17 H 0.121348 18 H 0.123886 19 H 0.120618 20 H 0.121731 21 H 0.123135 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473876 2 Si 1.661925 3 C -0.434272 4 C 0.021815 5 C 0.080006 12 F -0.529598 13 C -0.207274 14 C -0.118725 APT charges: 1 1 C -0.294862 2 Si 1.581010 3 C -0.291415 4 C 0.115192 5 C 0.120506 6 H -0.059470 7 H -0.039793 8 H -0.044814 9 H -0.054467 10 H -0.019755 11 H -0.002688 12 F -0.695785 13 C -0.276289 14 C 0.091034 15 H -0.007642 16 H -0.046778 17 H -0.015275 18 H -0.026073 19 H -0.014042 20 H -0.008508 21 H -0.010087 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313456 2 Si 1.581010 3 C -0.313857 4 C 0.015911 5 C 0.021243 12 F -0.695785 13 C -0.316405 14 C 0.021339 Electronic spatial extent (au): = 1312.8153 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3986 Y= 0.5131 Z= -1.7701 Tot= 1.8856 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2800 YY= -57.9080 ZZ= -60.6674 XY= 0.3461 XZ= -1.9490 YZ= 1.3311 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3384 YY= 0.7105 ZZ= -2.0489 XY= 0.3461 XZ= -1.9490 YZ= 1.3311 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0346 YYY= -6.4596 ZZZ= 4.9818 XYY= 2.1002 XXY= -3.2547 XXZ= 4.4382 XZZ= -1.2625 YZZ= 2.0747 YYZ= 3.0660 XYZ= 2.4080 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.4112 YYYY= -363.2785 ZZZZ= -289.1900 XXXY= -7.4289 XXXZ= 3.9741 YYYX= -6.4022 YYYZ= -8.8965 ZZZX= 2.2455 ZZZY= -3.0940 XXYY= -256.2339 XXZZ= -242.1136 YYZZ= -107.1548 XXYZ= -5.0313 YYXZ= 1.6913 ZZXY= 1.3667 N-N= 4.849085704195D+02 E-N=-2.446165274595D+03 KE= 6.240375379851D+02 Exact polarizability: 108.075 0.784 88.495 -0.627 2.800 80.914 Approx polarizability: 132.843 -0.438 124.759 -0.194 0.451 122.127 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000090081 0.000346877 0.000388466 2 14 0.000901329 -0.000775310 0.000308945 3 6 -0.000146620 0.000003265 0.000281750 4 6 -0.000017841 0.000058996 -0.000086438 5 6 0.000049218 -0.000016313 -0.000163513 6 1 -0.000026032 -0.000009687 0.000027278 7 1 0.000005864 -0.000060175 -0.000029769 8 1 -0.000027198 -0.000047281 -0.000027878 9 1 -0.000002781 0.000012714 0.000041925 10 1 -0.000047830 -0.000066330 -0.000045512 11 1 0.000025780 0.000063971 -0.000019384 12 9 -0.000321075 0.000307257 -0.000770927 13 6 -0.000143177 0.000149806 0.000098577 14 6 -0.000080943 0.000004125 0.000004566 15 1 -0.000003531 -0.000025945 -0.000006571 16 1 -0.000016693 -0.000036956 -0.000007075 17 1 0.000036655 0.000012757 0.000014105 18 1 0.000008361 0.000017928 0.000046854 19 1 -0.000013644 -0.000033624 -0.000000195 20 1 -0.000073456 0.000141267 -0.000030486 21 1 -0.000016304 -0.000047342 -0.000024718 ------------------------------------------------------------------- Cartesian Forces: Max 0.000901329 RMS 0.000212469 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 17 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9687568761 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= -0.000039 -0.000028 -0.000006 Rot= 1.000000 0.000010 0.000003 -0.000003 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) = -626.034853205 A.U. after 7 cycles NFock= 7 Conv=0.76D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51670863D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.47D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.44D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.37D-02 2.39D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.23D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.88D-07 4.58D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.43D-10 1.69D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.27D-13 4.95D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.29D-16 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.50 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. ********************************************************************** Alpha occ. eigenvalues -- -66.10924 -24.64809 -10.17189 -10.17084 -10.16603 Alpha occ. eigenvalues -- -10.16083 -10.15271 -10.15257 -5.27926 -3.64005 Alpha occ. eigenvalues -- -3.63657 -3.63584 -1.16529 -0.80760 -0.76056 Alpha occ. eigenvalues -- -0.71190 -0.65199 -0.62033 -0.56991 -0.51482 Alpha occ. eigenvalues -- -0.47202 -0.46743 -0.44933 -0.44112 -0.43058 Alpha occ. eigenvalues -- -0.41350 -0.40929 -0.39090 -0.37098 -0.36556 Alpha occ. eigenvalues -- -0.35567 -0.35463 -0.34001 -0.33057 -0.28831 Alpha occ. eigenvalues -- -0.28353 Alpha virt. eigenvalues -- -0.00748 0.00510 0.01397 0.01892 0.03329 Alpha virt. eigenvalues -- 0.03664 0.04074 0.05094 0.05549 0.05892 Alpha virt. eigenvalues -- 0.06270 0.07218 0.08215 0.08566 0.08833 Alpha virt. eigenvalues -- 0.09914 0.10350 0.10758 0.11360 0.11570 Alpha virt. eigenvalues -- 0.11925 0.12468 0.12828 0.13474 0.14441 Alpha virt. eigenvalues -- 0.14677 0.15248 0.15685 0.16231 0.16399 Alpha virt. eigenvalues -- 0.17199 0.18173 0.20084 0.20541 0.20813 Alpha virt. eigenvalues -- 0.21165 0.22849 0.22939 0.24355 0.24941 Alpha virt. eigenvalues -- 0.25713 0.26271 0.26764 0.28080 0.29534 Alpha virt. eigenvalues -- 0.30315 0.30515 0.30931 0.32900 0.33456 Alpha virt. eigenvalues -- 0.33968 0.35533 0.36187 0.36948 0.37658 Alpha virt. eigenvalues -- 0.39801 0.41175 0.42063 0.42247 0.43508 Alpha virt. eigenvalues -- 0.44416 0.46191 0.46714 0.47220 0.48919 Alpha virt. eigenvalues -- 0.51206 0.51351 0.52143 0.54716 0.55194 Alpha virt. eigenvalues -- 0.55732 0.57291 0.58162 0.60247 0.60984 Alpha virt. eigenvalues -- 0.62163 0.62996 0.63693 0.63868 0.65068 Alpha virt. eigenvalues -- 0.66350 0.67072 0.67316 0.70552 0.70865 Alpha virt. eigenvalues -- 0.71902 0.72284 0.73416 0.74238 0.75120 Alpha virt. eigenvalues -- 0.75434 0.76408 0.77466 0.80281 0.80933 Alpha virt. eigenvalues -- 0.83213 0.85839 0.86595 0.88235 0.89280 Alpha virt. eigenvalues -- 0.92252 0.94074 0.95562 0.97478 0.98420 Alpha virt. eigenvalues -- 1.04017 1.05336 1.06670 1.08556 1.09047 Alpha virt. eigenvalues -- 1.13121 1.14722 1.15532 1.18238 1.18961 Alpha virt. eigenvalues -- 1.23313 1.23892 1.25461 1.27067 1.28454 Alpha virt. eigenvalues -- 1.29361 1.31085 1.32960 1.35455 1.36884 Alpha virt. eigenvalues -- 1.38156 1.38568 1.39957 1.43570 1.44081 Alpha virt. eigenvalues -- 1.46127 1.47672 1.48647 1.51048 1.52489 Alpha virt. eigenvalues -- 1.57154 1.65105 1.68283 1.69453 1.72971 Alpha virt. eigenvalues -- 1.73817 1.77956 1.80033 1.80480 1.82443 Alpha virt. eigenvalues -- 1.84317 1.86654 1.87271 1.88405 1.89893 Alpha virt. eigenvalues -- 1.91701 1.93553 1.98037 1.99871 2.02041 Alpha virt. eigenvalues -- 2.02885 2.07610 2.09190 2.12006 2.14083 Alpha virt. eigenvalues -- 2.16172 2.18136 2.19695 2.21542 2.22839 Alpha virt. eigenvalues -- 2.23698 2.25757 2.27176 2.28590 2.30683 Alpha virt. eigenvalues -- 2.32588 2.33636 2.35020 2.37574 2.38619 Alpha virt. eigenvalues -- 2.39610 2.42719 2.43726 2.46479 2.47321 Alpha virt. eigenvalues -- 2.51806 2.56400 2.57191 2.60885 2.64467 Alpha virt. eigenvalues -- 2.70405 2.73822 2.75543 2.76796 2.78108 Alpha virt. eigenvalues -- 2.80025 2.80957 2.81555 2.83491 2.84861 Alpha virt. eigenvalues -- 2.87237 2.90209 2.91230 2.98244 3.03584 Alpha virt. eigenvalues -- 3.12077 3.20646 3.21813 3.23707 3.26801 Alpha virt. eigenvalues -- 3.27650 3.28684 3.29479 3.32905 3.35982 Alpha virt. eigenvalues -- 3.40597 3.41924 3.43998 3.44723 3.47423 Alpha virt. eigenvalues -- 3.49568 3.51085 3.52604 3.54721 3.55471 Alpha virt. eigenvalues -- 3.55933 3.58765 3.60677 3.60864 3.63597 Alpha virt. eigenvalues -- 3.65350 3.65881 3.69915 3.72962 3.73995 Alpha virt. eigenvalues -- 3.80083 3.81732 3.85870 3.90947 3.93771 Alpha virt. eigenvalues -- 4.18923 4.19704 4.21157 4.23233 4.23794 Alpha virt. eigenvalues -- 4.27805 4.31122 4.39684 4.41645 4.42232 Alpha virt. eigenvalues -- 4.46405 5.97209 6.40377 6.43796 6.49422 Alpha virt. eigenvalues -- 9.10146 9.10285 9.23264 9.27082 9.46580 Alpha virt. eigenvalues -- 11.54696 11.66678 11.74076 23.85199 23.89541 Alpha virt. eigenvalues -- 23.96527 23.99475 24.01468 24.04323 66.89363 Alpha virt. eigenvalues -- 141.47478 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.759326 0.239154 0.014394 -0.053828 0.043000 -0.024149 2 Si 0.239154 11.528840 0.297959 -0.063036 -0.043348 0.001746 3 C 0.014394 0.297959 5.728431 0.093425 -0.067041 0.012163 4 C -0.053828 -0.063036 0.093425 5.300613 0.125457 -0.032582 5 C 0.043000 -0.043348 -0.067041 0.125457 5.382598 0.399051 6 H -0.024149 0.001746 0.012163 -0.032582 0.399051 0.608752 7 H -0.081972 0.018661 -0.009863 -0.049651 0.464077 -0.040340 8 H -0.008245 0.014347 -0.069911 0.453339 -0.054583 -0.008744 9 H 0.018838 0.003627 -0.018985 0.396487 -0.042641 -0.000709 10 H -0.015131 -0.006565 0.400815 -0.056074 0.020018 -0.000146 11 H 0.000937 -0.034303 0.383604 -0.018341 0.013693 -0.000186 12 F 0.049331 0.289778 0.017479 -0.008242 -0.025362 -0.000070 13 C -0.030146 0.267869 -0.077602 0.071112 -0.017161 -0.000996 14 C 0.042936 -0.112871 -0.003809 0.004088 -0.016775 -0.000154 15 H -0.001472 -0.002851 -0.000625 -0.000457 -0.000463 0.000001 16 H 0.000504 0.007057 0.000732 0.000308 -0.000077 -0.000000 17 H -0.004973 0.000142 -0.001999 -0.000492 0.001948 0.000007 18 H -0.000483 -0.031408 -0.010973 0.001016 0.001546 0.000008 19 H -0.000928 0.001346 0.007514 -0.006308 -0.001764 0.000031 20 H 0.396658 -0.029210 -0.001220 0.014155 -0.015871 -0.001327 21 H 0.373851 -0.010346 -0.014429 0.013309 -0.035407 -0.012364 7 8 9 10 11 12 1 C -0.081972 -0.008245 0.018838 -0.015131 0.000937 0.049331 2 Si 0.018661 0.014347 0.003627 -0.006565 -0.034303 0.289778 3 C -0.009863 -0.069911 -0.018985 0.400815 0.383604 0.017479 4 C -0.049651 0.453339 0.396487 -0.056074 -0.018341 -0.008242 5 C 0.464077 -0.054583 -0.042641 0.020018 0.013693 -0.025362 6 H -0.040340 -0.008744 -0.000709 -0.000146 -0.000186 -0.000070 7 H 0.588251 0.007977 -0.007876 0.000813 -0.000247 -0.000653 8 H 0.007977 0.604677 -0.040342 0.007606 -0.010864 -0.000157 9 H -0.007876 -0.040342 0.605055 -0.011555 -0.000655 -0.000046 10 H 0.000813 0.007606 -0.011555 0.563252 -0.030133 -0.001588 11 H -0.000247 -0.010864 -0.000655 -0.030133 0.575385 0.000673 12 F -0.000653 -0.000157 -0.000046 -0.001588 0.000673 9.254518 13 C 0.000837 -0.001135 -0.001457 -0.001243 0.001473 -0.023503 14 C -0.000695 -0.000126 0.000350 -0.001714 0.002854 -0.020168 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003305 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000235 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000510 18 H 0.000003 0.000057 -0.000001 0.000029 0.001414 -0.003733 19 H 0.000001 0.000171 0.000022 0.000038 0.000433 0.002369 20 H -0.008417 -0.000138 -0.000179 0.000021 0.000007 -0.002620 21 H 0.007538 0.001027 -0.000135 -0.000136 -0.000177 0.000637 13 14 15 16 17 18 1 C -0.030146 0.042936 -0.001472 0.000504 -0.004973 -0.000483 2 Si 0.267869 -0.112871 -0.002851 0.007057 0.000142 -0.031408 3 C -0.077602 -0.003809 -0.000625 0.000732 -0.001999 -0.010973 4 C 0.071112 0.004088 -0.000457 0.000308 -0.000492 0.001016 5 C -0.017161 -0.016775 -0.000463 -0.000077 0.001948 0.001546 6 H -0.000996 -0.000154 0.000001 -0.000000 0.000007 0.000008 7 H 0.000837 -0.000695 0.000003 -0.000000 0.000006 0.000003 8 H -0.001135 -0.000126 0.000003 -0.000001 0.000010 0.000057 9 H -0.001457 0.000350 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001243 -0.001714 0.000006 0.000004 0.000001 0.000029 11 H 0.001473 0.002854 0.000005 -0.000015 0.000015 0.001414 12 F -0.023503 -0.020168 0.003305 -0.000235 -0.000510 -0.003733 13 C 5.538942 0.072382 -0.069297 -0.028770 -0.045800 0.413446 14 C 0.072382 5.340289 0.444904 0.396268 0.415654 -0.026912 15 H -0.069297 0.444904 0.548027 -0.031160 -0.031742 -0.005118 16 H -0.028770 0.396268 -0.031160 0.586908 -0.032742 -0.007461 17 H -0.045800 0.415654 -0.031742 -0.032742 0.576927 0.007490 18 H 0.413446 -0.026912 -0.005118 -0.007461 0.007490 0.572264 19 H 0.377849 -0.039580 0.007423 -0.007831 -0.005849 -0.035196 20 H -0.004099 0.001943 0.000073 0.000009 -0.000203 -0.000100 21 H 0.009835 -0.002929 0.000087 -0.000100 0.000589 -0.000046 19 20 21 1 C -0.000928 0.396658 0.373851 2 Si 0.001346 -0.029210 -0.010346 3 C 0.007514 -0.001220 -0.014429 4 C -0.006308 0.014155 0.013309 5 C -0.001764 -0.015871 -0.035407 6 H 0.000031 -0.001327 -0.012364 7 H 0.000001 -0.008417 0.007538 8 H 0.000171 -0.000138 0.001027 9 H 0.000022 -0.000179 -0.000135 10 H 0.000038 0.000021 -0.000136 11 H 0.000433 0.000007 -0.000177 12 F 0.002369 -0.002620 0.000637 13 C 0.377849 -0.004099 0.009835 14 C -0.039580 0.001943 -0.002929 15 H 0.007423 0.000073 0.000087 16 H -0.007831 0.000009 -0.000100 17 H -0.005849 -0.000203 0.000589 18 H -0.035196 -0.000100 -0.000046 19 H 0.579499 0.000100 -0.000069 20 H 0.000100 0.561271 -0.031879 21 H -0.000069 -0.031879 0.578317 Mulliken charges: 1 1 C -0.717601 2 Si 1.663414 3 C -0.680057 4 C -0.184295 5 C -0.130895 6 H 0.100008 7 H 0.111547 8 H 0.105030 9 H 0.100200 10 H 0.131682 11 H 0.114431 12 F -0.531203 13 C -0.452536 14 C -0.495936 15 H 0.139347 16 H 0.116605 17 H 0.121518 18 H 0.124157 19 H 0.120730 20 H 0.121026 21 H 0.122828 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473747 2 Si 1.663414 3 C -0.433944 4 C 0.020935 5 C 0.080660 12 F -0.531203 13 C -0.207649 14 C -0.118466 APT charges: 1 1 C -0.293488 2 Si 1.581314 3 C -0.290961 4 C 0.115338 5 C 0.120419 6 H -0.059753 7 H -0.040060 8 H -0.044892 9 H -0.054498 10 H -0.019797 11 H -0.003142 12 F -0.695514 13 C -0.277339 14 C 0.091244 15 H -0.007633 16 H -0.046727 17 H -0.015065 18 H -0.026062 19 H -0.013631 20 H -0.008817 21 H -0.010936 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313242 2 Si 1.581314 3 C -0.313900 4 C 0.015948 5 C 0.020606 12 F -0.695514 13 C -0.317031 14 C 0.021819 Electronic spatial extent (au): = 1312.6909 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3768 Y= 0.4955 Z= -1.7637 Tot= 1.8704 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2681 YY= -57.9173 ZZ= -60.6455 XY= 0.3437 XZ= -1.9425 YZ= 1.3179 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3422 YY= 0.6930 ZZ= -2.0352 XY= 0.3437 XZ= -1.9425 YZ= 1.3179 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1435 YYY= -6.4754 ZZZ= 5.0037 XYY= 2.1404 XXY= -3.2863 XXZ= 4.4463 XZZ= -1.2065 YZZ= 2.0407 YYZ= 3.1249 XYZ= 2.4026 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.4439 YYYY= -363.5001 ZZZZ= -288.7646 XXXY= -7.3662 XXXZ= 3.9575 YYYX= -6.3469 YYYZ= -8.9374 ZZZX= 2.2932 ZZZY= -3.1946 XXYY= -256.2475 XXZZ= -242.0808 YYZZ= -107.1568 XXYZ= -5.0831 YYXZ= 1.6496 ZZXY= 1.3496 N-N= 4.849687568761D+02 E-N=-2.446287956332D+03 KE= 6.240413367513D+02 Exact polarizability: 108.077 0.774 88.525 -0.639 2.812 80.886 Approx polarizability: 132.852 -0.453 124.796 -0.224 0.471 122.078 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000089359 -0.000341133 -0.000385981 2 14 -0.000902076 0.000773822 -0.000316935 3 6 0.000147005 -0.000005613 -0.000282456 4 6 0.000017385 -0.000059639 0.000084965 5 6 -0.000050228 0.000015689 0.000164615 6 1 0.000025775 0.000008065 -0.000026540 7 1 -0.000006107 0.000058737 0.000028947 8 1 0.000027249 0.000047140 0.000028288 9 1 0.000003728 -0.000013271 -0.000043115 10 1 0.000049214 0.000066464 0.000042040 11 1 -0.000025198 -0.000062788 0.000019508 12 9 0.000322869 -0.000310171 0.000778264 13 6 0.000143947 -0.000148767 -0.000099494 14 6 0.000081161 -0.000002511 -0.000003835 15 1 0.000003240 0.000026680 0.000007129 16 1 0.000016385 0.000038933 0.000008204 17 1 -0.000036992 -0.000012228 -0.000012731 18 1 -0.000007811 -0.000016385 -0.000047331 19 1 0.000014140 0.000034939 0.000000876 20 1 0.000071490 -0.000144531 0.000027547 21 1 0.000015466 0.000046566 0.000028029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000902076 RMS 0.000212975 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 17 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 485.0296272934 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.17D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= -0.000061 0.000006 0.000039 Rot= 1.000000 -0.000005 -0.000002 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) = -626.034852534 A.U. after 7 cycles NFock= 7 Conv=0.60D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51685859D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.47D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.36D-02 2.39D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.17D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.87D-07 4.52D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.43D-10 1.70D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.28D-13 4.95D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.29D-16 1.83D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.47 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. ********************************************************************** Alpha occ. eigenvalues -- -66.10931 -24.64813 -10.17170 -10.17075 -10.16595 Alpha occ. eigenvalues -- -10.16078 -10.15269 -10.15250 -5.27932 -3.64011 Alpha occ. eigenvalues -- -3.63663 -3.63591 -1.16520 -0.80815 -0.76035 Alpha occ. eigenvalues -- -0.71218 -0.65212 -0.62023 -0.56988 -0.51483 Alpha occ. eigenvalues -- -0.47225 -0.46768 -0.44922 -0.44102 -0.43070 Alpha occ. eigenvalues -- -0.41353 -0.40924 -0.39088 -0.37097 -0.36569 Alpha occ. eigenvalues -- -0.35560 -0.35474 -0.34013 -0.33054 -0.28819 Alpha occ. eigenvalues -- -0.28366 Alpha virt. eigenvalues -- -0.00747 0.00510 0.01399 0.01886 0.03326 Alpha virt. eigenvalues -- 0.03657 0.04077 0.05095 0.05548 0.05897 Alpha virt. eigenvalues -- 0.06267 0.07218 0.08215 0.08564 0.08834 Alpha virt. eigenvalues -- 0.09912 0.10347 0.10766 0.11366 0.11571 Alpha virt. eigenvalues -- 0.11928 0.12467 0.12824 0.13479 0.14436 Alpha virt. eigenvalues -- 0.14672 0.15241 0.15690 0.16233 0.16397 Alpha virt. eigenvalues -- 0.17200 0.18172 0.20093 0.20555 0.20816 Alpha virt. eigenvalues -- 0.21158 0.22863 0.22948 0.24376 0.24951 Alpha virt. eigenvalues -- 0.25714 0.26270 0.26759 0.28113 0.29527 Alpha virt. eigenvalues -- 0.30336 0.30519 0.30939 0.32903 0.33450 Alpha virt. eigenvalues -- 0.33975 0.35522 0.36191 0.36948 0.37658 Alpha virt. eigenvalues -- 0.39802 0.41184 0.42066 0.42235 0.43502 Alpha virt. eigenvalues -- 0.44425 0.46191 0.46713 0.47227 0.48899 Alpha virt. eigenvalues -- 0.51201 0.51349 0.52141 0.54729 0.55218 Alpha virt. eigenvalues -- 0.55747 0.57309 0.58165 0.60272 0.60991 Alpha virt. eigenvalues -- 0.62158 0.63004 0.63685 0.63866 0.65085 Alpha virt. eigenvalues -- 0.66344 0.67078 0.67326 0.70559 0.70852 Alpha virt. eigenvalues -- 0.71917 0.72305 0.73429 0.74253 0.75120 Alpha virt. eigenvalues -- 0.75441 0.76412 0.77440 0.80270 0.80942 Alpha virt. eigenvalues -- 0.83234 0.85841 0.86587 0.88228 0.89282 Alpha virt. eigenvalues -- 0.92279 0.94086 0.95558 0.97477 0.98457 Alpha virt. eigenvalues -- 1.04015 1.05364 1.06692 1.08580 1.09039 Alpha virt. eigenvalues -- 1.13150 1.14745 1.15519 1.18218 1.18953 Alpha virt. eigenvalues -- 1.23324 1.23909 1.25479 1.27068 1.28433 Alpha virt. eigenvalues -- 1.29401 1.31087 1.33001 1.35504 1.36893 Alpha virt. eigenvalues -- 1.38165 1.38600 1.39990 1.43577 1.44125 Alpha virt. eigenvalues -- 1.46140 1.47688 1.48673 1.51031 1.52511 Alpha virt. eigenvalues -- 1.57130 1.65113 1.68289 1.69499 1.72941 Alpha virt. eigenvalues -- 1.73773 1.77971 1.80036 1.80541 1.82444 Alpha virt. eigenvalues -- 1.84314 1.86697 1.87315 1.88352 1.89932 Alpha virt. eigenvalues -- 1.91682 1.93565 1.98001 1.99875 2.02107 Alpha virt. eigenvalues -- 2.02890 2.07612 2.09233 2.12003 2.14103 Alpha virt. eigenvalues -- 2.16162 2.18112 2.19674 2.21585 2.22902 Alpha virt. eigenvalues -- 2.23716 2.25770 2.27175 2.28593 2.30724 Alpha virt. eigenvalues -- 2.32577 2.33660 2.35029 2.37582 2.38624 Alpha virt. eigenvalues -- 2.39620 2.42694 2.43711 2.46521 2.47303 Alpha virt. eigenvalues -- 2.51831 2.56431 2.57246 2.60903 2.64477 Alpha virt. eigenvalues -- 2.70422 2.73792 2.75559 2.76809 2.78098 Alpha virt. eigenvalues -- 2.80065 2.81047 2.81535 2.83548 2.84876 Alpha virt. eigenvalues -- 2.87211 2.90194 2.91280 2.98289 3.03644 Alpha virt. eigenvalues -- 3.12047 3.20686 3.21882 3.23710 3.26846 Alpha virt. eigenvalues -- 3.27708 3.28680 3.29471 3.32982 3.36089 Alpha virt. eigenvalues -- 3.40578 3.41898 3.44028 3.44725 3.47392 Alpha virt. eigenvalues -- 3.49536 3.51060 3.52585 3.54731 3.55403 Alpha virt. eigenvalues -- 3.55923 3.58770 3.60730 3.60886 3.63588 Alpha virt. eigenvalues -- 3.65356 3.65924 3.69948 3.72960 3.74053 Alpha virt. eigenvalues -- 3.80109 3.81712 3.85879 3.90951 3.93773 Alpha virt. eigenvalues -- 4.18940 4.19729 4.21165 4.23235 4.23805 Alpha virt. eigenvalues -- 4.27858 4.31137 4.39827 4.41717 4.42450 Alpha virt. eigenvalues -- 4.46849 5.97229 6.40373 6.43791 6.49407 Alpha virt. eigenvalues -- 9.10135 9.10280 9.23259 9.27063 9.46530 Alpha virt. eigenvalues -- 11.54715 11.66614 11.74093 23.85330 23.89534 Alpha virt. eigenvalues -- 23.96611 23.99541 24.01485 24.04301 66.89345 Alpha virt. eigenvalues -- 141.47474 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.762425 0.238417 0.013785 -0.053777 0.041451 -0.024234 2 Si 0.238417 11.529237 0.297717 -0.063693 -0.042584 0.001723 3 C 0.013785 0.297717 5.729203 0.092802 -0.066963 0.012173 4 C -0.053777 -0.063693 0.092802 5.303158 0.124095 -0.032676 5 C 0.041451 -0.042584 -0.066963 0.124095 5.385158 0.399176 6 H -0.024234 0.001723 0.012173 -0.032676 0.399176 0.608936 7 H -0.081948 0.018691 -0.009921 -0.049556 0.464016 -0.040334 8 H -0.008335 0.014333 -0.070220 0.453620 -0.054639 -0.008851 9 H 0.018868 0.003689 -0.018892 0.396387 -0.042806 -0.000722 10 H -0.015360 -0.006511 0.400776 -0.056470 0.020329 -0.000148 11 H 0.000997 -0.034043 0.383994 -0.018377 0.013513 -0.000185 12 F 0.049409 0.290147 0.017455 -0.008282 -0.025335 -0.000070 13 C -0.029859 0.268045 -0.077257 0.071190 -0.017276 -0.000997 14 C 0.043109 -0.112679 -0.003645 0.004064 -0.016769 -0.000150 15 H -0.001453 -0.002865 -0.000623 -0.000457 -0.000470 0.000001 16 H 0.000506 0.007041 0.000724 0.000308 -0.000075 -0.000000 17 H -0.005050 0.000181 -0.001994 -0.000492 0.001964 0.000007 18 H -0.000529 -0.031368 -0.010913 0.001030 0.001531 0.000008 19 H -0.000876 0.001319 0.007459 -0.006328 -0.001776 0.000031 20 H 0.396587 -0.029313 -0.001258 0.014141 -0.015874 -0.001322 21 H 0.373944 -0.010459 -0.014281 0.013436 -0.035419 -0.012409 7 8 9 10 11 12 1 C -0.081948 -0.008335 0.018868 -0.015360 0.000997 0.049409 2 Si 0.018691 0.014333 0.003689 -0.006511 -0.034043 0.290147 3 C -0.009921 -0.070220 -0.018892 0.400776 0.383994 0.017455 4 C -0.049556 0.453620 0.396387 -0.056470 -0.018377 -0.008282 5 C 0.464016 -0.054639 -0.042806 0.020329 0.013513 -0.025335 6 H -0.040334 -0.008851 -0.000722 -0.000148 -0.000185 -0.000070 7 H 0.588283 0.008005 -0.007909 0.000825 -0.000245 -0.000657 8 H 0.008005 0.604831 -0.040364 0.007646 -0.010827 -0.000155 9 H -0.007909 -0.040364 0.605378 -0.011620 -0.000675 -0.000046 10 H 0.000825 0.007646 -0.011620 0.563338 -0.030130 -0.001552 11 H -0.000245 -0.010827 -0.000675 -0.030130 0.575099 0.000672 12 F -0.000657 -0.000155 -0.000046 -0.001552 0.000672 9.253492 13 C 0.000844 -0.001113 -0.001458 -0.001255 0.001435 -0.023579 14 C -0.000694 -0.000122 0.000349 -0.001716 0.002791 -0.020157 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003304 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000236 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000509 18 H 0.000003 0.000057 -0.000001 0.000029 0.001399 -0.003719 19 H 0.000000 0.000171 0.000022 0.000038 0.000432 0.002370 20 H -0.008548 -0.000141 -0.000180 0.000020 0.000007 -0.002597 21 H 0.007534 0.001018 -0.000135 -0.000136 -0.000175 0.000631 13 14 15 16 17 18 1 C -0.029859 0.043109 -0.001453 0.000506 -0.005050 -0.000529 2 Si 0.268045 -0.112679 -0.002865 0.007041 0.000181 -0.031368 3 C -0.077257 -0.003645 -0.000623 0.000724 -0.001994 -0.010913 4 C 0.071190 0.004064 -0.000457 0.000308 -0.000492 0.001030 5 C -0.017276 -0.016769 -0.000470 -0.000075 0.001964 0.001531 6 H -0.000997 -0.000150 0.000001 -0.000000 0.000007 0.000008 7 H 0.000844 -0.000694 0.000003 -0.000000 0.000006 0.000003 8 H -0.001113 -0.000122 0.000003 -0.000001 0.000010 0.000057 9 H -0.001458 0.000349 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001255 -0.001716 0.000006 0.000004 0.000001 0.000029 11 H 0.001435 0.002791 0.000005 -0.000015 0.000015 0.001399 12 F -0.023579 -0.020157 0.003304 -0.000236 -0.000509 -0.003719 13 C 5.537042 0.073095 -0.069404 -0.028679 -0.045807 0.413492 14 C 0.073095 5.338974 0.445020 0.396231 0.415606 -0.026841 15 H -0.069404 0.445020 0.548093 -0.031160 -0.031779 -0.005102 16 H -0.028679 0.396231 -0.031160 0.586854 -0.032744 -0.007422 17 H -0.045807 0.415606 -0.031779 -0.032744 0.577186 0.007488 18 H 0.413492 -0.026841 -0.005102 -0.007422 0.007488 0.572245 19 H 0.377851 -0.039500 0.007423 -0.007803 -0.005878 -0.035212 20 H -0.004218 0.001984 0.000072 0.000009 -0.000201 -0.000100 21 H 0.009781 -0.002904 0.000086 -0.000100 0.000595 -0.000046 19 20 21 1 C -0.000876 0.396587 0.373944 2 Si 0.001319 -0.029313 -0.010459 3 C 0.007459 -0.001258 -0.014281 4 C -0.006328 0.014141 0.013436 5 C -0.001776 -0.015874 -0.035419 6 H 0.000031 -0.001322 -0.012409 7 H 0.000000 -0.008548 0.007534 8 H 0.000171 -0.000141 0.001018 9 H 0.000022 -0.000180 -0.000135 10 H 0.000038 0.000020 -0.000136 11 H 0.000432 0.000007 -0.000175 12 F 0.002370 -0.002597 0.000631 13 C 0.377851 -0.004218 0.009781 14 C -0.039500 0.001984 -0.002904 15 H 0.007423 0.000072 0.000086 16 H -0.007803 0.000009 -0.000100 17 H -0.005878 -0.000201 0.000595 18 H -0.035212 -0.000100 -0.000046 19 H 0.579629 0.000100 -0.000069 20 H 0.000100 0.561311 -0.031822 21 H -0.000069 -0.031822 0.578025 Mulliken charges: 1 1 C -0.718077 2 Si 1.662975 3 C -0.680122 4 C -0.184122 5 C -0.131247 6 H 0.100044 7 H 0.111602 8 H 0.105075 9 H 0.100114 10 H 0.131886 11 H 0.114313 12 F -0.530587 13 C -0.451872 14 C -0.496046 15 H 0.139293 16 H 0.116559 17 H 0.121396 18 H 0.123970 19 H 0.120600 20 H 0.121342 21 H 0.122906 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473829 2 Si 1.662975 3 C -0.433924 4 C 0.021067 5 C 0.080399 12 F -0.530587 13 C -0.207303 14 C -0.118798 APT charges: 1 1 C -0.294065 2 Si 1.581280 3 C -0.290994 4 C 0.115266 5 C 0.120466 6 H -0.059647 7 H -0.039992 8 H -0.044923 9 H -0.054688 10 H -0.020009 11 H -0.002800 12 F -0.695465 13 C -0.276559 14 C 0.091053 15 H -0.007708 16 H -0.046773 17 H -0.015217 18 H -0.026134 19 H -0.013883 20 H -0.008802 21 H -0.010406 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313273 2 Si 1.581280 3 C -0.313803 4 C 0.015655 5 C 0.020827 12 F -0.695465 13 C -0.316575 14 C 0.021355 Electronic spatial extent (au): = 1312.4717 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3881 Y= 0.5047 Z= -1.7581 Tot= 1.8698 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2841 YY= -57.9146 ZZ= -60.6463 XY= 0.3410 XZ= -1.9408 YZ= 1.3181 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3309 YY= 0.7004 ZZ= -2.0313 XY= 0.3410 XZ= -1.9408 YZ= 1.3181 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0996 YYY= -6.4672 ZZZ= 5.0233 XYY= 2.1165 XXY= -3.2639 XXZ= 4.4544 XZZ= -1.2344 YZZ= 2.0490 YYZ= 3.0861 XYZ= 2.3977 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.4439 YYYY= -363.2432 ZZZZ= -288.8360 XXXY= -7.4304 XXXZ= 3.9668 YYYX= -6.3758 YYYZ= -8.9022 ZZZX= 2.3242 ZZZY= -3.1286 XXYY= -256.2108 XXZZ= -242.0767 YYZZ= -107.0950 XXYZ= -5.0712 YYXZ= 1.7037 ZZXY= 1.3473 N-N= 4.850296272934D+02 E-N=-2.446412116731D+03 KE= 6.240464877530D+02 Exact polarizability: 108.055 0.782 88.478 -0.639 2.798 80.884 Approx polarizability: 132.813 -0.444 124.724 -0.217 0.445 122.080 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000532101 0.000285760 0.000297979 2 14 0.000026194 -0.000062092 -0.000820131 3 6 0.000190743 -0.000148709 0.000302058 4 6 -0.000550567 -0.000323160 -0.000586762 5 6 -0.000425716 0.000363046 0.000322092 6 1 -0.000007540 0.000067182 0.000068484 7 1 -0.000039751 -0.000009853 0.000012579 8 1 0.000006480 -0.000036895 -0.000043920 9 1 -0.000034769 -0.000058326 -0.000100196 10 1 0.000040223 -0.000060916 -0.000005346 11 1 0.000142129 0.000023778 0.000026707 12 9 0.000096853 -0.000117040 0.000457169 13 6 -0.000056773 0.000048616 0.000118827 14 6 -0.000061187 -0.000017297 0.000038494 15 1 0.000022600 0.000011194 -0.000003134 16 1 -0.000029455 -0.000025336 -0.000025532 17 1 0.000007369 0.000002433 -0.000012431 18 1 -0.000003632 0.000005432 -0.000000370 19 1 0.000014606 0.000018539 0.000007562 20 1 0.000122851 0.000068308 -0.000027363 21 1 0.000007242 -0.000034665 -0.000026766 ------------------------------------------------------------------- Cartesian Forces: Max 0.000820131 RMS 0.000210385 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 18 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.8477270628 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.19D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= 0.000061 -0.000006 -0.000039 Rot= 1.000000 0.000005 0.000002 -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) = -626.034852552 A.U. after 7 cycles NFock= 7 Conv=0.59D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51650558D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.48D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.89D+00 2.42D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.38D-02 2.39D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.20D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.87D-07 4.61D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.42D-10 1.70D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.27D-13 4.91D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.28D-16 1.86D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.52 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. ********************************************************************** Alpha occ. eigenvalues -- -66.10929 -24.64761 -10.17225 -10.17124 -10.16601 Alpha occ. eigenvalues -- -10.16085 -10.15291 -10.15270 -5.27930 -3.64009 Alpha occ. eigenvalues -- -3.63661 -3.63588 -1.16435 -0.80733 -0.76052 Alpha occ. eigenvalues -- -0.71188 -0.65208 -0.62030 -0.57025 -0.51437 Alpha occ. eigenvalues -- -0.47188 -0.46734 -0.44926 -0.44079 -0.43034 Alpha occ. eigenvalues -- -0.41307 -0.40884 -0.39086 -0.37103 -0.36560 Alpha occ. eigenvalues -- -0.35566 -0.35471 -0.34004 -0.33084 -0.28837 Alpha occ. eigenvalues -- -0.28378 Alpha virt. eigenvalues -- -0.00751 0.00508 0.01395 0.01894 0.03325 Alpha virt. eigenvalues -- 0.03657 0.04067 0.05093 0.05547 0.05892 Alpha virt. eigenvalues -- 0.06264 0.07217 0.08215 0.08563 0.08832 Alpha virt. eigenvalues -- 0.09911 0.10346 0.10756 0.11358 0.11568 Alpha virt. eigenvalues -- 0.11919 0.12470 0.12822 0.13466 0.14439 Alpha virt. eigenvalues -- 0.14672 0.15238 0.15681 0.16230 0.16392 Alpha virt. eigenvalues -- 0.17195 0.18163 0.20067 0.20539 0.20795 Alpha virt. eigenvalues -- 0.21162 0.22846 0.22935 0.24325 0.24911 Alpha virt. eigenvalues -- 0.25703 0.26254 0.26759 0.28049 0.29522 Alpha virt. eigenvalues -- 0.30308 0.30508 0.30918 0.32895 0.33457 Alpha virt. eigenvalues -- 0.33963 0.35531 0.36191 0.36937 0.37658 Alpha virt. eigenvalues -- 0.39791 0.41170 0.42056 0.42234 0.43500 Alpha virt. eigenvalues -- 0.44425 0.46186 0.46706 0.47204 0.48907 Alpha virt. eigenvalues -- 0.51204 0.51342 0.52122 0.54712 0.55160 Alpha virt. eigenvalues -- 0.55704 0.57283 0.58137 0.60208 0.60992 Alpha virt. eigenvalues -- 0.62147 0.62990 0.63681 0.63855 0.65061 Alpha virt. eigenvalues -- 0.66343 0.67075 0.67314 0.70541 0.70843 Alpha virt. eigenvalues -- 0.71883 0.72290 0.73400 0.74233 0.75114 Alpha virt. eigenvalues -- 0.75446 0.76402 0.77450 0.80257 0.80924 Alpha virt. eigenvalues -- 0.83208 0.85845 0.86587 0.88230 0.89264 Alpha virt. eigenvalues -- 0.92204 0.94057 0.95511 0.97455 0.98391 Alpha virt. eigenvalues -- 1.04004 1.05316 1.06642 1.08548 1.09042 Alpha virt. eigenvalues -- 1.13098 1.14693 1.15536 1.18237 1.18946 Alpha virt. eigenvalues -- 1.23312 1.23874 1.25415 1.27055 1.28449 Alpha virt. eigenvalues -- 1.29335 1.31066 1.32893 1.35449 1.36859 Alpha virt. eigenvalues -- 1.38113 1.38550 1.39924 1.43535 1.44040 Alpha virt. eigenvalues -- 1.46127 1.47681 1.48682 1.51040 1.52506 Alpha virt. eigenvalues -- 1.57119 1.65108 1.68296 1.69466 1.72987 Alpha virt. eigenvalues -- 1.73791 1.77933 1.80013 1.80538 1.82412 Alpha virt. eigenvalues -- 1.84267 1.86686 1.87234 1.88390 1.89822 Alpha virt. eigenvalues -- 1.91681 1.93562 1.98046 1.99893 2.02028 Alpha virt. eigenvalues -- 2.02926 2.07593 2.09182 2.12002 2.14061 Alpha virt. eigenvalues -- 2.16135 2.18095 2.19693 2.21513 2.22801 Alpha virt. eigenvalues -- 2.23672 2.25733 2.27119 2.28563 2.30661 Alpha virt. eigenvalues -- 2.32583 2.33629 2.34989 2.37579 2.38643 Alpha virt. eigenvalues -- 2.39586 2.42696 2.43689 2.46494 2.47294 Alpha virt. eigenvalues -- 2.51791 2.56395 2.57144 2.60895 2.64460 Alpha virt. eigenvalues -- 2.70405 2.73797 2.75531 2.76743 2.78117 Alpha virt. eigenvalues -- 2.79957 2.80847 2.81550 2.83418 2.84788 Alpha virt. eigenvalues -- 2.87014 2.90047 2.91141 2.98163 3.03557 Alpha virt. eigenvalues -- 3.12014 3.20603 3.21731 3.23703 3.26713 Alpha virt. eigenvalues -- 3.27561 3.28662 3.29447 3.32844 3.35856 Alpha virt. eigenvalues -- 3.40606 3.41870 3.44009 3.44736 3.47429 Alpha virt. eigenvalues -- 3.49596 3.51097 3.52618 3.54708 3.55557 Alpha virt. eigenvalues -- 3.55908 3.58783 3.60620 3.60829 3.63617 Alpha virt. eigenvalues -- 3.65340 3.65804 3.69892 3.72936 3.73861 Alpha virt. eigenvalues -- 3.80063 3.81752 3.85855 3.90903 3.93719 Alpha virt. eigenvalues -- 4.18863 4.19697 4.21125 4.23240 4.23788 Alpha virt. eigenvalues -- 4.27752 4.31051 4.39498 4.41559 4.41981 Alpha virt. eigenvalues -- 4.45873 5.97227 6.40408 6.43823 6.49463 Alpha virt. eigenvalues -- 9.10168 9.10313 9.23281 9.27074 9.46402 Alpha virt. eigenvalues -- 11.54711 11.66505 11.73988 23.85036 23.89532 Alpha virt. eigenvalues -- 23.96440 23.99418 24.01461 24.04348 66.89344 Alpha virt. eigenvalues -- 141.47448 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.759836 0.239048 0.014537 -0.053647 0.043037 -0.024160 2 Si 0.239048 11.529332 0.297720 -0.062842 -0.043061 0.001753 3 C 0.014537 0.297720 5.730000 0.092803 -0.066997 0.012144 4 C -0.053647 -0.062842 0.092803 5.299045 0.126578 -0.032553 5 C 0.043037 -0.043061 -0.066997 0.126578 5.381178 0.399121 6 H -0.024160 0.001753 0.012144 -0.032553 0.399121 0.608345 7 H -0.081557 0.018554 -0.009713 -0.049516 0.463721 -0.040283 8 H -0.008138 0.014287 -0.069831 0.453178 -0.054456 -0.008688 9 H 0.018681 0.003646 -0.018870 0.396439 -0.042436 -0.000675 10 H -0.015129 -0.006669 0.400841 -0.056097 0.020091 -0.000146 11 H 0.000913 -0.034386 0.383397 -0.018123 0.013688 -0.000186 12 F 0.049079 0.290785 0.017153 -0.008095 -0.025405 -0.000069 13 C -0.030249 0.267933 -0.077549 0.070856 -0.016978 -0.000998 14 C 0.042953 -0.112812 -0.003818 0.004186 -0.016781 -0.000153 15 H -0.001439 -0.002838 -0.000619 -0.000458 -0.000466 0.000001 16 H 0.000493 0.007087 0.000733 0.000306 -0.000077 -0.000000 17 H -0.004993 0.000046 -0.002008 -0.000486 0.001961 0.000007 18 H -0.000465 -0.031490 -0.010929 0.001038 0.001525 0.000008 19 H -0.000920 0.001360 0.007535 -0.006337 -0.001761 0.000031 20 H 0.396329 -0.029279 -0.001308 0.014161 -0.015453 -0.001315 21 H 0.374054 -0.010538 -0.014307 0.013319 -0.035477 -0.012327 7 8 9 10 11 12 1 C -0.081557 -0.008138 0.018681 -0.015129 0.000913 0.049079 2 Si 0.018554 0.014287 0.003646 -0.006669 -0.034386 0.290785 3 C -0.009713 -0.069831 -0.018870 0.400841 0.383397 0.017153 4 C -0.049516 0.453178 0.396439 -0.056097 -0.018123 -0.008095 5 C 0.463721 -0.054456 -0.042436 0.020091 0.013688 -0.025405 6 H -0.040283 -0.008688 -0.000675 -0.000146 -0.000186 -0.000069 7 H 0.587747 0.007928 -0.007759 0.000803 -0.000246 -0.000646 8 H 0.007928 0.604413 -0.040299 0.007582 -0.010784 -0.000153 9 H -0.007759 -0.040299 0.604522 -0.011461 -0.000663 -0.000045 10 H 0.000803 0.007582 -0.011461 0.562748 -0.030047 -0.001542 11 H -0.000246 -0.010784 -0.000663 -0.030047 0.575143 0.000666 12 F -0.000646 -0.000153 -0.000045 -0.001542 0.000666 9.252915 13 C 0.000835 -0.001143 -0.001448 -0.001264 0.001500 -0.023424 14 C -0.000691 -0.000121 0.000347 -0.001712 0.002856 -0.020217 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003291 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000016 -0.000233 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000508 18 H 0.000003 0.000057 -0.000001 0.000029 0.001418 -0.003727 19 H 0.000001 0.000171 0.000022 0.000037 0.000434 0.002362 20 H -0.008354 -0.000138 -0.000177 0.000020 0.000006 -0.002603 21 H 0.007491 0.001007 -0.000133 -0.000136 -0.000178 0.000630 13 14 15 16 17 18 1 C -0.030249 0.042953 -0.001439 0.000493 -0.004993 -0.000465 2 Si 0.267933 -0.112812 -0.002838 0.007087 0.000046 -0.031490 3 C -0.077549 -0.003818 -0.000619 0.000733 -0.002008 -0.010929 4 C 0.070856 0.004186 -0.000458 0.000306 -0.000486 0.001038 5 C -0.016978 -0.016781 -0.000466 -0.000077 0.001961 0.001525 6 H -0.000998 -0.000153 0.000001 -0.000000 0.000007 0.000008 7 H 0.000835 -0.000691 0.000003 -0.000000 0.000006 0.000003 8 H -0.001143 -0.000121 0.000003 -0.000001 0.000010 0.000057 9 H -0.001448 0.000347 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001264 -0.001712 0.000006 0.000004 0.000001 0.000029 11 H 0.001500 0.002856 0.000005 -0.000016 0.000015 0.001418 12 F -0.023424 -0.020217 0.003291 -0.000233 -0.000508 -0.003727 13 C 5.538772 0.072486 -0.069249 -0.028866 -0.045773 0.413319 14 C 0.072486 5.339871 0.444901 0.396326 0.415672 -0.026695 15 H -0.069249 0.444901 0.547852 -0.031150 -0.031743 -0.005088 16 H -0.028866 0.396326 -0.031150 0.586950 -0.032759 -0.007454 17 H -0.045773 0.415672 -0.031743 -0.032759 0.577095 0.007489 18 H 0.413319 -0.026695 -0.005088 -0.007454 0.007489 0.572252 19 H 0.377948 -0.039765 0.007424 -0.007846 -0.005889 -0.035215 20 H -0.004129 0.001959 0.000073 0.000009 -0.000205 -0.000101 21 H 0.009864 -0.002925 0.000086 -0.000100 0.000592 -0.000047 19 20 21 1 C -0.000920 0.396329 0.374054 2 Si 0.001360 -0.029279 -0.010538 3 C 0.007535 -0.001308 -0.014307 4 C -0.006337 0.014161 0.013319 5 C -0.001761 -0.015453 -0.035477 6 H 0.000031 -0.001315 -0.012327 7 H 0.000001 -0.008354 0.007491 8 H 0.000171 -0.000138 0.001007 9 H 0.000022 -0.000177 -0.000133 10 H 0.000037 0.000020 -0.000136 11 H 0.000434 0.000006 -0.000178 12 F 0.002362 -0.002603 0.000630 13 C 0.377948 -0.004129 0.009864 14 C -0.039765 0.001959 -0.002925 15 H 0.007424 0.000073 0.000086 16 H -0.007846 0.000009 -0.000100 17 H -0.005889 -0.000205 0.000592 18 H -0.035215 -0.000101 -0.000047 19 H 0.579624 0.000100 -0.000064 20 H 0.000100 0.560803 -0.031808 21 H -0.000064 -0.031808 0.577939 Mulliken charges: 1 1 C -0.718263 2 Si 1.662366 3 C -0.680914 4 C -0.183753 5 C -0.131550 6 H 0.100144 7 H 0.111674 8 H 0.105118 9 H 0.100311 10 H 0.132040 11 H 0.114587 12 F -0.530213 13 C -0.452440 14 C -0.495866 15 H 0.139404 16 H 0.116595 17 H 0.121470 18 H 0.124072 19 H 0.120748 20 H 0.121410 21 H 0.123057 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473795 2 Si 1.662366 3 C -0.434286 4 C 0.021676 5 C 0.080268 12 F -0.530213 13 C -0.207619 14 C -0.118396 APT charges: 1 1 C -0.294279 2 Si 1.581039 3 C -0.291380 4 C 0.115266 5 C 0.120462 6 H -0.059577 7 H -0.039862 8 H -0.044783 9 H -0.054278 10 H -0.019543 11 H -0.003031 12 F -0.695835 13 C -0.277069 14 C 0.091224 15 H -0.007566 16 H -0.046731 17 H -0.015124 18 H -0.026001 19 H -0.013791 20 H -0.008523 21 H -0.010619 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313421 2 Si 1.581039 3 C -0.313954 4 C 0.016205 5 C 0.021023 12 F -0.695835 13 C -0.316861 14 C 0.021803 Electronic spatial extent (au): = 1313.0345 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3874 Y= 0.5039 Z= -1.7757 Tot= 1.8860 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2639 YY= -57.9106 ZZ= -60.6665 XY= 0.3489 XZ= -1.9507 YZ= 1.3308 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3498 YY= 0.7030 ZZ= -2.0528 XY= 0.3489 XZ= -1.9507 YZ= 1.3308 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0785 YYY= -6.4677 ZZZ= 4.9623 XYY= 2.1242 XXY= -3.2771 XXZ= 4.4301 XZZ= -1.2347 YZZ= 2.0665 YYZ= 3.1049 XYZ= 2.4130 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.4112 YYYY= -363.5354 ZZZZ= -289.1185 XXXY= -7.3648 XXXZ= 3.9649 YYYX= -6.3734 YYYZ= -8.9319 ZZZX= 2.2145 ZZZY= -3.1601 XXYY= -256.2705 XXZZ= -242.1176 YYZZ= -107.2166 XXYZ= -5.0430 YYXZ= 1.6373 ZZXY= 1.3691 N-N= 4.848477270628D+02 E-N=-2.446041189587D+03 KE= 6.240324120732D+02 Exact polarizability: 108.096 0.776 88.542 -0.627 2.815 80.916 Approx polarizability: 132.882 -0.448 124.830 -0.202 0.477 122.125 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000527095 -0.000282873 -0.000296064 2 14 -0.000027106 0.000063354 0.000817764 3 6 -0.000189011 0.000144986 -0.000304609 4 6 0.000548120 0.000317759 0.000580777 5 6 0.000421577 -0.000359517 -0.000318225 6 1 0.000007172 -0.000068583 -0.000067589 7 1 0.000039205 0.000008118 -0.000012951 8 1 -0.000006307 0.000036834 0.000043818 9 1 0.000035471 0.000057390 0.000098916 10 1 -0.000039190 0.000060092 0.000003383 11 1 -0.000142086 -0.000021827 -0.000026043 12 9 -0.000096008 0.000115129 -0.000454839 13 6 0.000057266 -0.000047610 -0.000119088 14 6 0.000061370 0.000018563 -0.000037758 15 1 -0.000022849 -0.000010511 0.000003663 16 1 0.000029206 0.000027263 0.000026703 17 1 -0.000007869 -0.000001441 0.000013802 18 1 0.000004316 -0.000004211 -0.000000070 19 1 -0.000014214 -0.000017051 -0.000007336 20 1 -0.000123724 -0.000069989 0.000026774 21 1 -0.000008245 0.000034125 0.000028972 ------------------------------------------------------------------- Cartesian Forces: Max 0.000817764 RMS 0.000209008 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 18 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9163388034 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.19D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= 0.000006 -0.000034 0.000081 Rot= 1.000000 -0.000008 -0.000006 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) = -626.034852508 A.U. after 7 cycles NFock= 7 Conv=0.66D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51299559D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.47D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.38D-02 2.40D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.19D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.87D-07 4.55D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.42D-10 1.72D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.27D-13 4.91D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.28D-16 1.83D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.51 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. ********************************************************************** Alpha occ. eigenvalues -- -66.10923 -24.64822 -10.17208 -10.17113 -10.16595 Alpha occ. eigenvalues -- -10.16074 -10.15281 -10.15265 -5.27926 -3.64004 Alpha occ. eigenvalues -- -3.63657 -3.63584 -1.16541 -0.80740 -0.76033 Alpha occ. eigenvalues -- -0.71187 -0.65200 -0.62019 -0.57013 -0.51484 Alpha occ. eigenvalues -- -0.47195 -0.46743 -0.44919 -0.44107 -0.43062 Alpha occ. eigenvalues -- -0.41352 -0.40931 -0.39080 -0.37096 -0.36561 Alpha occ. eigenvalues -- -0.35558 -0.35463 -0.34001 -0.33073 -0.28816 Alpha occ. eigenvalues -- -0.28368 Alpha virt. eigenvalues -- -0.00745 0.00511 0.01398 0.01890 0.03329 Alpha virt. eigenvalues -- 0.03666 0.04074 0.05094 0.05547 0.05898 Alpha virt. eigenvalues -- 0.06267 0.07218 0.08215 0.08564 0.08833 Alpha virt. eigenvalues -- 0.09912 0.10345 0.10763 0.11366 0.11569 Alpha virt. eigenvalues -- 0.11925 0.12471 0.12821 0.13469 0.14435 Alpha virt. eigenvalues -- 0.14676 0.15240 0.15689 0.16232 0.16396 Alpha virt. eigenvalues -- 0.17198 0.18170 0.20083 0.20555 0.20792 Alpha virt. eigenvalues -- 0.21159 0.22848 0.22939 0.24351 0.24920 Alpha virt. eigenvalues -- 0.25704 0.26252 0.26756 0.28066 0.29516 Alpha virt. eigenvalues -- 0.30319 0.30509 0.30923 0.32898 0.33442 Alpha virt. eigenvalues -- 0.33966 0.35525 0.36187 0.36940 0.37658 Alpha virt. eigenvalues -- 0.39799 0.41185 0.42062 0.42234 0.43506 Alpha virt. eigenvalues -- 0.44432 0.46191 0.46705 0.47213 0.48906 Alpha virt. eigenvalues -- 0.51204 0.51343 0.52122 0.54720 0.55177 Alpha virt. eigenvalues -- 0.55728 0.57300 0.58149 0.60217 0.60999 Alpha virt. eigenvalues -- 0.62150 0.63005 0.63686 0.63865 0.65062 Alpha virt. eigenvalues -- 0.66338 0.67081 0.67319 0.70552 0.70840 Alpha virt. eigenvalues -- 0.71909 0.72297 0.73402 0.74269 0.75118 Alpha virt. eigenvalues -- 0.75449 0.76413 0.77442 0.80277 0.80935 Alpha virt. eigenvalues -- 0.83217 0.85837 0.86574 0.88216 0.89273 Alpha virt. eigenvalues -- 0.92231 0.94084 0.95490 0.97441 0.98423 Alpha virt. eigenvalues -- 1.03995 1.05321 1.06671 1.08540 1.09042 Alpha virt. eigenvalues -- 1.13107 1.14720 1.15526 1.18226 1.18955 Alpha virt. eigenvalues -- 1.23316 1.23882 1.25453 1.27056 1.28435 Alpha virt. eigenvalues -- 1.29353 1.31066 1.32921 1.35468 1.36838 Alpha virt. eigenvalues -- 1.38090 1.38560 1.39928 1.43551 1.44069 Alpha virt. eigenvalues -- 1.46125 1.47670 1.48638 1.51016 1.52510 Alpha virt. eigenvalues -- 1.57130 1.65113 1.68272 1.69482 1.72941 Alpha virt. eigenvalues -- 1.73784 1.77970 1.80024 1.80556 1.82410 Alpha virt. eigenvalues -- 1.84278 1.86707 1.87269 1.88338 1.89825 Alpha virt. eigenvalues -- 1.91683 1.93587 1.98009 1.99856 2.02088 Alpha virt. eigenvalues -- 2.02893 2.07617 2.09180 2.12002 2.14090 Alpha virt. eigenvalues -- 2.16157 2.18092 2.19677 2.21544 2.22859 Alpha virt. eigenvalues -- 2.23666 2.25749 2.27112 2.28589 2.30666 Alpha virt. eigenvalues -- 2.32572 2.33667 2.34999 2.37586 2.38643 Alpha virt. eigenvalues -- 2.39604 2.42676 2.43673 2.46526 2.47317 Alpha virt. eigenvalues -- 2.51796 2.56407 2.57158 2.60868 2.64468 Alpha virt. eigenvalues -- 2.70426 2.73775 2.75561 2.76803 2.78103 Alpha virt. eigenvalues -- 2.80002 2.80863 2.81564 2.83453 2.84823 Alpha virt. eigenvalues -- 2.87195 2.90184 2.91220 2.98234 3.03557 Alpha virt. eigenvalues -- 3.12027 3.20631 3.21740 3.23710 3.26739 Alpha virt. eigenvalues -- 3.27590 3.28652 3.29455 3.32850 3.35941 Alpha virt. eigenvalues -- 3.40569 3.41874 3.43996 3.44739 3.47394 Alpha virt. eigenvalues -- 3.49595 3.51105 3.52608 3.54710 3.55491 Alpha virt. eigenvalues -- 3.55898 3.58772 3.60671 3.60833 3.63604 Alpha virt. eigenvalues -- 3.65373 3.65846 3.69915 3.72954 3.73907 Alpha virt. eigenvalues -- 3.80085 3.81755 3.85883 3.90922 3.93708 Alpha virt. eigenvalues -- 4.18879 4.19707 4.21137 4.23234 4.23801 Alpha virt. eigenvalues -- 4.27783 4.31063 4.39557 4.41589 4.42004 Alpha virt. eigenvalues -- 4.46057 5.97210 6.40368 6.43785 6.49391 Alpha virt. eigenvalues -- 9.10130 9.10276 9.23265 9.27055 9.46573 Alpha virt. eigenvalues -- 11.54710 11.66632 11.74057 23.85092 23.89526 Alpha virt. eigenvalues -- 23.96465 23.99440 24.01484 24.04342 66.89351 Alpha virt. eigenvalues -- 141.47469 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.760626 0.238815 0.013770 -0.053220 0.042335 -0.024123 2 Si 0.238815 11.528934 0.297338 -0.063773 -0.042519 0.001744 3 C 0.013770 0.297338 5.727537 0.094659 -0.066764 0.012091 4 C -0.053220 -0.063773 0.094659 5.298576 0.126017 -0.032589 5 C 0.042335 -0.042519 -0.066764 0.126017 5.382242 0.399232 6 H -0.024123 0.001744 0.012091 -0.032589 0.399232 0.608275 7 H -0.081736 0.018658 -0.009832 -0.049438 0.463721 -0.040302 8 H -0.008120 0.014281 -0.069954 0.453345 -0.054603 -0.008691 9 H 0.018753 0.003724 -0.018976 0.396457 -0.042611 -0.000681 10 H -0.015268 -0.006486 0.400749 -0.056301 0.020154 -0.000146 11 H 0.000926 -0.034012 0.383802 -0.018282 0.013599 -0.000183 12 F 0.049358 0.289996 0.017400 -0.008190 -0.025256 -0.000069 13 C -0.029826 0.268075 -0.076911 0.070627 -0.017024 -0.001003 14 C 0.042950 -0.112651 -0.003618 0.004103 -0.016733 -0.000150 15 H -0.001462 -0.002873 -0.000626 -0.000452 -0.000471 0.000001 16 H 0.000507 0.007040 0.000724 0.000305 -0.000076 -0.000000 17 H -0.005035 0.000188 -0.001990 -0.000490 0.001964 0.000007 18 H -0.000520 -0.031351 -0.010879 0.001018 0.001521 0.000008 19 H -0.000911 0.001291 0.007414 -0.006265 -0.001785 0.000031 20 H 0.396369 -0.029404 -0.001305 0.014195 -0.015635 -0.001321 21 H 0.374008 -0.010576 -0.014176 0.013335 -0.035356 -0.012296 7 8 9 10 11 12 1 C -0.081736 -0.008120 0.018753 -0.015268 0.000926 0.049358 2 Si 0.018658 0.014281 0.003724 -0.006486 -0.034012 0.289996 3 C -0.009832 -0.069954 -0.018976 0.400749 0.383802 0.017400 4 C -0.049438 0.453345 0.396457 -0.056301 -0.018282 -0.008190 5 C 0.463721 -0.054603 -0.042611 0.020154 0.013599 -0.025256 6 H -0.040302 -0.008691 -0.000681 -0.000146 -0.000183 -0.000069 7 H 0.588041 0.007946 -0.007806 0.000813 -0.000243 -0.000660 8 H 0.007946 0.604419 -0.040313 0.007597 -0.010694 -0.000156 9 H -0.007806 -0.040313 0.604885 -0.011526 -0.000661 -0.000046 10 H 0.000813 0.007597 -0.011526 0.563199 -0.030109 -0.001565 11 H -0.000243 -0.010694 -0.000661 -0.030109 0.574919 0.000666 12 F -0.000660 -0.000156 -0.000046 -0.001565 0.000666 9.253739 13 C 0.000845 -0.001101 -0.001452 -0.001251 0.001461 -0.023490 14 C -0.000688 -0.000113 0.000347 -0.001717 0.002796 -0.020178 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003303 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000235 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000510 18 H 0.000003 0.000057 -0.000001 0.000028 0.001403 -0.003722 19 H 0.000000 0.000169 0.000022 0.000037 0.000431 0.002369 20 H -0.008476 -0.000142 -0.000179 0.000019 0.000007 -0.002602 21 H 0.007503 0.001005 -0.000134 -0.000135 -0.000175 0.000626 13 14 15 16 17 18 1 C -0.029826 0.042950 -0.001462 0.000507 -0.005035 -0.000520 2 Si 0.268075 -0.112651 -0.002873 0.007040 0.000188 -0.031351 3 C -0.076911 -0.003618 -0.000626 0.000724 -0.001990 -0.010879 4 C 0.070627 0.004103 -0.000452 0.000305 -0.000490 0.001018 5 C -0.017024 -0.016733 -0.000471 -0.000076 0.001964 0.001521 6 H -0.001003 -0.000150 0.000001 -0.000000 0.000007 0.000008 7 H 0.000845 -0.000688 0.000003 -0.000000 0.000006 0.000003 8 H -0.001101 -0.000113 0.000003 -0.000001 0.000010 0.000057 9 H -0.001452 0.000347 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001251 -0.001717 0.000006 0.000004 0.000001 0.000028 11 H 0.001461 0.002796 0.000005 -0.000015 0.000015 0.001403 12 F -0.023490 -0.020178 0.003303 -0.000235 -0.000510 -0.003722 13 C 5.537133 0.072963 -0.069446 -0.028650 -0.045832 0.413470 14 C 0.072963 5.339050 0.445063 0.396221 0.415614 -0.026865 15 H -0.069446 0.445063 0.548145 -0.031165 -0.031787 -0.005110 16 H -0.028650 0.396221 -0.031165 0.586844 -0.032744 -0.007427 17 H -0.045832 0.415614 -0.031787 -0.032744 0.577197 0.007489 18 H 0.413470 -0.026865 -0.005110 -0.007427 0.007489 0.572284 19 H 0.377878 -0.039437 0.007424 -0.007799 -0.005873 -0.035216 20 H -0.004223 0.001988 0.000073 0.000009 -0.000204 -0.000101 21 H 0.009809 -0.002883 0.000087 -0.000100 0.000595 -0.000046 19 20 21 1 C -0.000911 0.396369 0.374008 2 Si 0.001291 -0.029404 -0.010576 3 C 0.007414 -0.001305 -0.014176 4 C -0.006265 0.014195 0.013335 5 C -0.001785 -0.015635 -0.035356 6 H 0.000031 -0.001321 -0.012296 7 H 0.000000 -0.008476 0.007503 8 H 0.000169 -0.000142 0.001005 9 H 0.000022 -0.000179 -0.000134 10 H 0.000037 0.000019 -0.000135 11 H 0.000431 0.000007 -0.000175 12 F 0.002369 -0.002602 0.000626 13 C 0.377878 -0.004223 0.009809 14 C -0.039437 0.001988 -0.002883 15 H 0.007424 0.000073 0.000087 16 H -0.007799 0.000009 -0.000100 17 H -0.005873 -0.000204 0.000595 18 H -0.035216 -0.000101 -0.000046 19 H 0.579589 0.000101 -0.000068 20 H 0.000101 0.561122 -0.031798 21 H -0.000068 -0.031798 0.577795 Mulliken charges: 1 1 C -0.718196 2 Si 1.663561 3 C -0.680451 4 C -0.183634 5 C -0.131951 6 H 0.100167 7 H 0.111642 8 H 0.105055 9 H 0.100196 10 H 0.131896 11 H 0.114346 12 F -0.530778 13 C -0.452052 14 C -0.496062 15 H 0.139280 16 H 0.116559 17 H 0.121379 18 H 0.123955 19 H 0.120599 20 H 0.121507 21 H 0.122981 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473708 2 Si 1.663561 3 C -0.434208 4 C 0.021617 5 C 0.079857 12 F -0.530778 13 C -0.207498 14 C -0.118844 APT charges: 1 1 C -0.294240 2 Si 1.581253 3 C -0.291189 4 C 0.115306 5 C 0.120463 6 H -0.059428 7 H -0.039930 8 H -0.044845 9 H -0.054601 10 H -0.020033 11 H -0.002839 12 F -0.695357 13 C -0.276593 14 C 0.091076 15 H -0.007743 16 H -0.046774 17 H -0.015227 18 H -0.026152 19 H -0.013877 20 H -0.008905 21 H -0.010364 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313510 2 Si 1.581253 3 C -0.314061 4 C 0.015860 5 C 0.021105 12 F -0.695357 13 C -0.316623 14 C 0.021332 Electronic spatial extent (au): = 1312.8991 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3861 Y= 0.5050 Z= -1.7540 Tot= 1.8656 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2857 YY= -57.9144 ZZ= -60.6450 XY= 0.3373 XZ= -1.9378 YZ= 1.3173 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3293 YY= 0.7006 ZZ= -2.0299 XY= 0.3373 XZ= -1.9378 YZ= 1.3173 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0842 YYY= -6.4678 ZZZ= 5.0355 XYY= 2.1178 XXY= -3.2486 XXZ= 4.4576 XZZ= -1.2253 YZZ= 2.0439 YYZ= 3.0868 XYZ= 2.3970 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.6990 YYYY= -363.5678 ZZZZ= -288.8824 XXXY= -7.4592 XXXZ= 3.9544 YYYX= -6.3873 YYYZ= -8.9715 ZZZX= 2.3160 ZZZY= -3.2129 XXYY= -256.2728 XXZZ= -242.1457 YYZZ= -107.1732 XXYZ= -5.0783 YYXZ= 1.6918 ZZXY= 1.3592 N-N= 4.849163388034D+02 E-N=-2.446178437197D+03 KE= 6.240363599204D+02 Exact polarizability: 108.099 0.780 88.540 -0.632 2.818 80.902 Approx polarizability: 132.879 -0.450 124.824 -0.205 0.478 122.102 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001655 0.000126404 0.000289573 2 14 -0.000268268 -0.000086843 -0.001194998 3 6 -0.000377647 0.000634903 0.000192502 4 6 0.000216297 -0.000077502 0.000284340 5 6 0.000330042 -0.000575196 -0.000242554 6 1 0.000045685 -0.000065831 -0.000101642 7 1 -0.000041078 -0.000006826 -0.000030996 8 1 0.000049487 -0.000018230 0.000023631 9 1 0.000004591 0.000025651 0.000004696 10 1 0.000017789 -0.000022929 -0.000026493 11 1 -0.000001468 0.000129740 -0.000036995 12 9 0.000207031 -0.000171271 0.000770026 13 6 -0.000053375 0.000034658 0.000122287 14 6 -0.000041108 -0.000014291 0.000060873 15 1 0.000035197 0.000024270 -0.000002217 16 1 -0.000036088 -0.000025782 -0.000034609 17 1 0.000001253 0.000000246 -0.000020880 18 1 -0.000010594 0.000002090 -0.000007721 19 1 0.000030119 0.000029032 0.000006282 20 1 -0.000058808 0.000100261 -0.000026816 21 1 -0.000050712 -0.000042555 -0.000028289 ------------------------------------------------------------------- Cartesian Forces: Max 0.001194998 RMS 0.000238453 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 19 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9610171794 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= -0.000006 0.000034 -0.000081 Rot= 1.000000 0.000008 0.000006 -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) = -626.034852508 A.U. after 7 cycles NFock= 7 Conv=0.66D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.52030413D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.47D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.89D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.36D-02 2.39D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.18D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.87D-07 4.58D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.43D-10 1.68D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.28D-13 4.95D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.29D-16 1.86D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.48 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. ********************************************************************** Alpha occ. eigenvalues -- -66.10937 -24.64752 -10.17186 -10.17086 -10.16601 Alpha occ. eigenvalues -- -10.16089 -10.15280 -10.15255 -5.27936 -3.64015 Alpha occ. eigenvalues -- -3.63667 -3.63594 -1.16414 -0.80808 -0.76054 Alpha occ. eigenvalues -- -0.71220 -0.65220 -0.62034 -0.57000 -0.51436 Alpha occ. eigenvalues -- -0.47218 -0.46760 -0.44929 -0.44074 -0.43043 Alpha occ. eigenvalues -- -0.41307 -0.40877 -0.39093 -0.37105 -0.36569 Alpha occ. eigenvalues -- -0.35569 -0.35483 -0.34015 -0.33065 -0.28839 Alpha occ. eigenvalues -- -0.28376 Alpha virt. eigenvalues -- -0.00753 0.00507 0.01395 0.01890 0.03322 Alpha virt. eigenvalues -- 0.03648 0.04071 0.05093 0.05549 0.05891 Alpha virt. eigenvalues -- 0.06265 0.07217 0.08214 0.08563 0.08833 Alpha virt. eigenvalues -- 0.09912 0.10348 0.10760 0.11358 0.11570 Alpha virt. eigenvalues -- 0.11922 0.12466 0.12825 0.13476 0.14440 Alpha virt. eigenvalues -- 0.14668 0.15240 0.15683 0.16230 0.16392 Alpha virt. eigenvalues -- 0.17197 0.18165 0.20077 0.20539 0.20819 Alpha virt. eigenvalues -- 0.21162 0.22862 0.22944 0.24350 0.24941 Alpha virt. eigenvalues -- 0.25713 0.26272 0.26763 0.28096 0.29532 Alpha virt. eigenvalues -- 0.30324 0.30518 0.30933 0.32900 0.33465 Alpha virt. eigenvalues -- 0.33972 0.35528 0.36196 0.36944 0.37658 Alpha virt. eigenvalues -- 0.39795 0.41169 0.42060 0.42235 0.43496 Alpha virt. eigenvalues -- 0.44419 0.46186 0.46714 0.47218 0.48901 Alpha virt. eigenvalues -- 0.51200 0.51348 0.52142 0.54721 0.55201 Alpha virt. eigenvalues -- 0.55723 0.57291 0.58152 0.60262 0.60984 Alpha virt. eigenvalues -- 0.62156 0.62989 0.63680 0.63856 0.65084 Alpha virt. eigenvalues -- 0.66349 0.67071 0.67322 0.70548 0.70855 Alpha virt. eigenvalues -- 0.71892 0.72298 0.73426 0.74218 0.75117 Alpha virt. eigenvalues -- 0.75437 0.76401 0.77448 0.80250 0.80930 Alpha virt. eigenvalues -- 0.83226 0.85849 0.86600 0.88242 0.89272 Alpha virt. eigenvalues -- 0.92253 0.94059 0.95580 0.97489 0.98424 Alpha virt. eigenvalues -- 1.04024 1.05358 1.06663 1.08588 1.09039 Alpha virt. eigenvalues -- 1.13142 1.14717 1.15528 1.18230 1.18945 Alpha virt. eigenvalues -- 1.23320 1.23900 1.25440 1.27066 1.28448 Alpha virt. eigenvalues -- 1.29383 1.31087 1.32973 1.35484 1.36914 Alpha virt. eigenvalues -- 1.38187 1.38590 1.39986 1.43561 1.44097 Alpha virt. eigenvalues -- 1.46141 1.47698 1.48718 1.51054 1.52507 Alpha virt. eigenvalues -- 1.57119 1.65108 1.68311 1.69484 1.72987 Alpha virt. eigenvalues -- 1.73781 1.77934 1.80025 1.80522 1.82446 Alpha virt. eigenvalues -- 1.84304 1.86676 1.87282 1.88403 1.89928 Alpha virt. eigenvalues -- 1.91680 1.93540 1.98039 1.99912 2.02047 Alpha virt. eigenvalues -- 2.02924 2.07589 2.09235 2.12002 2.14074 Alpha virt. eigenvalues -- 2.16140 2.18115 2.19690 2.21554 2.22846 Alpha virt. eigenvalues -- 2.23721 2.25754 2.27183 2.28568 2.30719 Alpha virt. eigenvalues -- 2.32588 2.33621 2.35018 2.37575 2.38624 Alpha virt. eigenvalues -- 2.39602 2.42715 2.43727 2.46488 2.47281 Alpha virt. eigenvalues -- 2.51826 2.56419 2.57234 2.60930 2.64469 Alpha virt. eigenvalues -- 2.70401 2.73814 2.75528 2.76750 2.78112 Alpha virt. eigenvalues -- 2.80022 2.81027 2.81520 2.83512 2.84840 Alpha virt. eigenvalues -- 2.87025 2.90065 2.91201 2.98217 3.03644 Alpha virt. eigenvalues -- 3.12034 3.20659 3.21874 3.23704 3.26820 Alpha virt. eigenvalues -- 3.27679 3.28690 3.29462 3.32977 3.36003 Alpha virt. eigenvalues -- 3.40616 3.41893 3.44042 3.44722 3.47425 Alpha virt. eigenvalues -- 3.49536 3.51054 3.52596 3.54730 3.55466 Alpha virt. eigenvalues -- 3.55935 3.58780 3.60682 3.60879 3.63602 Alpha virt. eigenvalues -- 3.65321 3.65884 3.69924 3.72937 3.74011 Alpha virt. eigenvalues -- 3.80087 3.81709 3.85851 3.90931 3.93784 Alpha virt. eigenvalues -- 4.18924 4.19719 4.21152 4.23242 4.23791 Alpha virt. eigenvalues -- 4.27827 4.31125 4.39776 4.41680 4.42425 Alpha virt. eigenvalues -- 4.46667 5.97246 6.40413 6.43828 6.49479 Alpha virt. eigenvalues -- 9.10173 9.10317 9.23276 9.27083 9.46360 Alpha virt. eigenvalues -- 11.54715 11.66486 11.74025 23.85273 23.89540 Alpha virt. eigenvalues -- 23.96586 23.99518 24.01461 24.04308 66.89338 Alpha virt. eigenvalues -- 141.47452 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.761623 0.238649 0.014558 -0.054208 0.042165 -0.024269 2 Si 0.238649 11.529645 0.298096 -0.062762 -0.043126 0.001732 3 C 0.014558 0.298096 5.731688 0.090930 -0.067199 0.012226 4 C -0.054208 -0.062762 0.090930 5.303628 0.124669 -0.032640 5 C 0.042165 -0.043126 -0.067199 0.124669 5.384072 0.399065 6 H -0.024269 0.001732 0.012226 -0.032640 0.399065 0.609006 7 H -0.081770 0.018587 -0.009801 -0.049635 0.464017 -0.040315 8 H -0.008353 0.014340 -0.070095 0.453450 -0.054490 -0.008847 9 H 0.018796 0.003611 -0.018787 0.396369 -0.042630 -0.000717 10 H -0.015220 -0.006694 0.400870 -0.056268 0.020265 -0.000148 11 H 0.000985 -0.034417 0.383588 -0.018215 0.013602 -0.000188 12 F 0.049129 0.290933 0.017209 -0.008186 -0.025485 -0.000070 13 C -0.030282 0.267900 -0.077897 0.071420 -0.017230 -0.000992 14 C 0.043110 -0.112841 -0.003844 0.004148 -0.016817 -0.000153 15 H -0.001430 -0.002830 -0.000616 -0.000463 -0.000464 0.000001 16 H 0.000491 0.007089 0.000734 0.000309 -0.000077 -0.000000 17 H -0.005008 0.000039 -0.002012 -0.000488 0.001961 0.000007 18 H -0.000474 -0.031507 -0.010963 0.001049 0.001534 0.000008 19 H -0.000886 0.001388 0.007580 -0.006401 -0.001752 0.000031 20 H 0.396550 -0.029192 -0.001261 0.014108 -0.015693 -0.001316 21 H 0.373989 -0.010420 -0.014412 0.013420 -0.035540 -0.012440 7 8 9 10 11 12 1 C -0.081770 -0.008353 0.018796 -0.015220 0.000985 0.049129 2 Si 0.018587 0.014340 0.003611 -0.006694 -0.034417 0.290933 3 C -0.009801 -0.070095 -0.018787 0.400870 0.383588 0.017209 4 C -0.049635 0.453450 0.396369 -0.056268 -0.018215 -0.008186 5 C 0.464017 -0.054490 -0.042630 0.020265 0.013602 -0.025485 6 H -0.040315 -0.008847 -0.000717 -0.000148 -0.000188 -0.000070 7 H 0.587989 0.007987 -0.007862 0.000815 -0.000249 -0.000642 8 H 0.007987 0.604825 -0.040350 0.007630 -0.010919 -0.000153 9 H -0.007862 -0.040350 0.605014 -0.011554 -0.000677 -0.000045 10 H 0.000815 0.007630 -0.011554 0.562887 -0.030068 -0.001529 11 H -0.000249 -0.010919 -0.000677 -0.030068 0.575322 0.000673 12 F -0.000642 -0.000153 -0.000045 -0.001529 0.000673 9.252670 13 C 0.000834 -0.001155 -0.001455 -0.001268 0.001474 -0.023514 14 C -0.000697 -0.000131 0.000349 -0.001712 0.002851 -0.020196 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003292 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000016 -0.000233 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000506 18 H 0.000003 0.000057 -0.000001 0.000030 0.001414 -0.003724 19 H 0.000001 0.000172 0.000022 0.000037 0.000435 0.002364 20 H -0.008425 -0.000137 -0.000178 0.000021 0.000007 -0.002599 21 H 0.007522 0.001020 -0.000134 -0.000137 -0.000178 0.000634 13 14 15 16 17 18 1 C -0.030282 0.043110 -0.001430 0.000491 -0.005008 -0.000474 2 Si 0.267900 -0.112841 -0.002830 0.007089 0.000039 -0.031507 3 C -0.077897 -0.003844 -0.000616 0.000734 -0.002012 -0.010963 4 C 0.071420 0.004148 -0.000463 0.000309 -0.000488 0.001049 5 C -0.017230 -0.016817 -0.000464 -0.000077 0.001961 0.001534 6 H -0.000992 -0.000153 0.000001 -0.000000 0.000007 0.000008 7 H 0.000834 -0.000697 0.000003 -0.000000 0.000006 0.000003 8 H -0.001155 -0.000131 0.000003 -0.000001 0.000010 0.000057 9 H -0.001455 0.000349 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001268 -0.001712 0.000006 0.000004 0.000001 0.000030 11 H 0.001474 0.002851 0.000005 -0.000016 0.000015 0.001414 12 F -0.023514 -0.020196 0.003292 -0.000233 -0.000506 -0.003724 13 C 5.538685 0.072617 -0.069207 -0.028894 -0.045749 0.413341 14 C 0.072617 5.339797 0.444859 0.396336 0.415664 -0.026670 15 H -0.069207 0.444859 0.547801 -0.031145 -0.031735 -0.005080 16 H -0.028894 0.396336 -0.031145 0.586960 -0.032759 -0.007450 17 H -0.045749 0.415664 -0.031735 -0.032759 0.577084 0.007488 18 H 0.413341 -0.026670 -0.005080 -0.007450 0.007488 0.572214 19 H 0.377920 -0.039829 0.007424 -0.007850 -0.005894 -0.035211 20 H -0.004125 0.001955 0.000072 0.000009 -0.000202 -0.000100 21 H 0.009836 -0.002946 0.000086 -0.000100 0.000592 -0.000047 19 20 21 1 C -0.000886 0.396550 0.373989 2 Si 0.001388 -0.029192 -0.010420 3 C 0.007580 -0.001261 -0.014412 4 C -0.006401 0.014108 0.013420 5 C -0.001752 -0.015693 -0.035540 6 H 0.000031 -0.001316 -0.012440 7 H 0.000001 -0.008425 0.007522 8 H 0.000172 -0.000137 0.001020 9 H 0.000022 -0.000178 -0.000134 10 H 0.000037 0.000021 -0.000137 11 H 0.000435 0.000007 -0.000178 12 F 0.002364 -0.002599 0.000634 13 C 0.377920 -0.004125 0.009836 14 C -0.039829 0.001955 -0.002946 15 H 0.007424 0.000072 0.000086 16 H -0.007850 0.000009 -0.000100 17 H -0.005894 -0.000202 0.000592 18 H -0.035211 -0.000100 -0.000047 19 H 0.579664 0.000099 -0.000065 20 H 0.000099 0.560992 -0.031832 21 H -0.000065 -0.031832 0.578168 Mulliken charges: 1 1 C -0.718144 2 Si 1.661778 3 C -0.680591 4 C -0.184234 5 C -0.130848 6 H 0.100021 7 H 0.111634 8 H 0.105138 9 H 0.100228 10 H 0.132030 11 H 0.114555 12 F -0.530022 13 C -0.452260 14 C -0.495848 15 H 0.139418 16 H 0.116595 17 H 0.121487 18 H 0.124087 19 H 0.120749 20 H 0.121246 21 H 0.122983 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473915 2 Si 1.661778 3 C -0.434007 4 C 0.021132 5 C 0.080807 12 F -0.530022 13 C -0.207424 14 C -0.118349 APT charges: 1 1 C -0.294105 2 Si 1.581067 3 C -0.291183 4 C 0.115224 5 C 0.120462 6 H -0.059796 7 H -0.039923 8 H -0.044861 9 H -0.054364 10 H -0.019519 11 H -0.002993 12 F -0.695942 13 C -0.277035 14 C 0.091201 15 H -0.007531 16 H -0.046731 17 H -0.015114 18 H -0.025982 19 H -0.013797 20 H -0.008420 21 H -0.010660 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313185 2 Si 1.581067 3 C -0.313694 4 C 0.015999 5 C 0.020744 12 F -0.695942 13 C -0.316814 14 C 0.021826 Electronic spatial extent (au): = 1312.6071 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3894 Y= 0.5036 Z= -1.7798 Tot= 1.8902 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2624 YY= -57.9108 ZZ= -60.6679 XY= 0.3526 XZ= -1.9537 YZ= 1.3316 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3513 YY= 0.7029 ZZ= -2.0542 XY= 0.3526 XZ= -1.9537 YZ= 1.3316 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0939 YYY= -6.4671 ZZZ= 4.9501 XYY= 2.1229 XXY= -3.2924 XXZ= 4.4270 XZZ= -1.2438 YZZ= 2.0716 YYZ= 3.1041 XYZ= 2.4137 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.1560 YYYY= -363.2107 ZZZZ= -289.0722 XXXY= -7.3360 XXXZ= 3.9771 YYYX= -6.3618 YYYZ= -8.8624 ZZZX= 2.2227 ZZZY= -3.0758 XXYY= -256.2086 XXZZ= -242.0488 YYZZ= -107.1384 XXYZ= -5.0360 YYXZ= 1.6491 ZZXY= 1.3572 N-N= 4.849610171794D+02 E-N=-2.446274862743D+03 KE= 6.240425341516D+02 Exact polarizability: 108.052 0.779 88.480 -0.634 2.794 80.898 Approx polarizability: 132.817 -0.441 124.730 -0.214 0.444 122.102 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001425 -0.000125448 -0.000288348 2 14 0.000266440 0.000089301 0.001187534 3 6 0.000381482 -0.000641140 -0.000192677 4 6 -0.000219696 0.000077830 -0.000287547 5 6 -0.000331763 0.000577893 0.000245374 6 1 -0.000045635 0.000064153 0.000102717 7 1 0.000040826 0.000005478 0.000029760 8 1 -0.000049421 0.000018496 -0.000023969 9 1 -0.000003947 -0.000026422 -0.000005835 10 1 -0.000016612 0.000022862 0.000023452 11 1 0.000002188 -0.000129024 0.000036832 12 9 -0.000204987 0.000167958 -0.000763205 13 6 0.000053791 -0.000033679 -0.000122668 14 6 0.000041493 0.000015576 -0.000060083 15 1 -0.000035466 -0.000023534 0.000002543 16 1 0.000035698 0.000027709 0.000035941 17 1 -0.000001754 0.000000697 0.000022268 18 1 0.000011277 -0.000000825 0.000007270 19 1 -0.000029707 -0.000027608 -0.000005832 20 1 0.000057212 -0.000102287 0.000025952 21 1 0.000050005 0.000042014 0.000030521 ------------------------------------------------------------------- Cartesian Forces: Max 0.001187534 RMS 0.000238058 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 19 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9418558156 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= 0.000037 0.000039 -0.000006 Rot= 1.000000 0.000006 0.000016 0.000008 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) = -626.034852361 A.U. after 7 cycles NFock= 7 Conv=0.66D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51959567D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.48D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.44D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.38D-02 2.40D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.68D-04 1.17D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.88D-07 4.59D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.43D-10 1.70D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.29D-13 4.95D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.29D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.50 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. ********************************************************************** Alpha occ. eigenvalues -- -66.10928 -24.64812 -10.17194 -10.17106 -10.16594 Alpha occ. eigenvalues -- -10.16075 -10.15287 -10.15252 -5.27929 -3.64008 Alpha occ. eigenvalues -- -3.63660 -3.63588 -1.16518 -0.80765 -0.76033 Alpha occ. eigenvalues -- -0.71199 -0.65206 -0.62021 -0.57007 -0.51476 Alpha occ. eigenvalues -- -0.47208 -0.46748 -0.44918 -0.44100 -0.43063 Alpha occ. eigenvalues -- -0.41346 -0.40921 -0.39075 -0.37099 -0.36570 Alpha occ. eigenvalues -- -0.35558 -0.35469 -0.34004 -0.33067 -0.28818 Alpha occ. eigenvalues -- -0.28371 Alpha virt. eigenvalues -- -0.00747 0.00512 0.01398 0.01890 0.03325 Alpha virt. eigenvalues -- 0.03660 0.04073 0.05096 0.05550 0.05895 Alpha virt. eigenvalues -- 0.06266 0.07217 0.08217 0.08563 0.08834 Alpha virt. eigenvalues -- 0.09915 0.10345 0.10760 0.11363 0.11569 Alpha virt. eigenvalues -- 0.11924 0.12470 0.12821 0.13472 0.14441 Alpha virt. eigenvalues -- 0.14673 0.15240 0.15689 0.16230 0.16397 Alpha virt. eigenvalues -- 0.17199 0.18171 0.20069 0.20549 0.20815 Alpha virt. eigenvalues -- 0.21159 0.22873 0.22939 0.24331 0.24929 Alpha virt. eigenvalues -- 0.25712 0.26259 0.26759 0.28087 0.29512 Alpha virt. eigenvalues -- 0.30327 0.30510 0.30922 0.32891 0.33462 Alpha virt. eigenvalues -- 0.33961 0.35516 0.36192 0.36946 0.37659 Alpha virt. eigenvalues -- 0.39796 0.41174 0.42063 0.42232 0.43501 Alpha virt. eigenvalues -- 0.44425 0.46183 0.46716 0.47212 0.48894 Alpha virt. eigenvalues -- 0.51208 0.51339 0.52147 0.54736 0.55199 Alpha virt. eigenvalues -- 0.55702 0.57291 0.58149 0.60256 0.60988 Alpha virt. eigenvalues -- 0.62152 0.63016 0.63682 0.63856 0.65080 Alpha virt. eigenvalues -- 0.66345 0.67079 0.67317 0.70558 0.70846 Alpha virt. eigenvalues -- 0.71906 0.72309 0.73414 0.74246 0.75115 Alpha virt. eigenvalues -- 0.75440 0.76403 0.77449 0.80263 0.80939 Alpha virt. eigenvalues -- 0.83210 0.85861 0.86570 0.88209 0.89269 Alpha virt. eigenvalues -- 0.92208 0.94103 0.95537 0.97439 0.98429 Alpha virt. eigenvalues -- 1.04006 1.05359 1.06651 1.08567 1.09037 Alpha virt. eigenvalues -- 1.13151 1.14709 1.15533 1.18227 1.18935 Alpha virt. eigenvalues -- 1.23324 1.23899 1.25443 1.27053 1.28446 Alpha virt. eigenvalues -- 1.29357 1.31063 1.32940 1.35445 1.36892 Alpha virt. eigenvalues -- 1.38134 1.38582 1.39960 1.43543 1.44063 Alpha virt. eigenvalues -- 1.46121 1.47673 1.48659 1.51032 1.52504 Alpha virt. eigenvalues -- 1.57132 1.65118 1.68276 1.69495 1.72945 Alpha virt. eigenvalues -- 1.73806 1.77967 1.80013 1.80527 1.82437 Alpha virt. eigenvalues -- 1.84268 1.86703 1.87278 1.88347 1.89879 Alpha virt. eigenvalues -- 1.91669 1.93556 1.98001 1.99884 2.02112 Alpha virt. eigenvalues -- 2.02906 2.07565 2.09253 2.12007 2.14073 Alpha virt. eigenvalues -- 2.16132 2.18088 2.19689 2.21546 2.22876 Alpha virt. eigenvalues -- 2.23698 2.25748 2.27130 2.28568 2.30698 Alpha virt. eigenvalues -- 2.32577 2.33643 2.35003 2.37587 2.38648 Alpha virt. eigenvalues -- 2.39589 2.42707 2.43696 2.46499 2.47299 Alpha virt. eigenvalues -- 2.51798 2.56414 2.57195 2.60859 2.64470 Alpha virt. eigenvalues -- 2.70418 2.73793 2.75574 2.76784 2.78107 Alpha virt. eigenvalues -- 2.79965 2.80966 2.81555 2.83522 2.84784 Alpha virt. eigenvalues -- 2.87166 2.90145 2.91207 2.98241 3.03606 Alpha virt. eigenvalues -- 3.12016 3.20654 3.21815 3.23698 3.26730 Alpha virt. eigenvalues -- 3.27642 3.28689 3.29414 3.32956 3.35941 Alpha virt. eigenvalues -- 3.40583 3.41894 3.44033 3.44741 3.47394 Alpha virt. eigenvalues -- 3.49540 3.51076 3.52618 3.54732 3.55526 Alpha virt. eigenvalues -- 3.55905 3.58785 3.60665 3.60857 3.63656 Alpha virt. eigenvalues -- 3.65357 3.65843 3.69899 3.72921 3.73959 Alpha virt. eigenvalues -- 3.80078 3.81729 3.85900 3.90924 3.93738 Alpha virt. eigenvalues -- 4.18888 4.19731 4.21128 4.23239 4.23805 Alpha virt. eigenvalues -- 4.27807 4.31067 4.39601 4.41568 4.42249 Alpha virt. eigenvalues -- 4.46290 5.97224 6.40373 6.43789 6.49413 Alpha virt. eigenvalues -- 9.10136 9.10281 9.23264 9.27060 9.46528 Alpha virt. eigenvalues -- 11.54709 11.66599 11.74066 23.85160 23.89532 Alpha virt. eigenvalues -- 23.96517 23.99474 24.01468 24.04331 66.89342 Alpha virt. eigenvalues -- 141.47474 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.759478 0.238269 0.013274 -0.053074 0.043883 -0.024336 2 Si 0.238269 11.529258 0.298017 -0.063148 -0.042837 0.001766 3 C 0.013274 0.298017 5.731372 0.091085 -0.066217 0.012231 4 C -0.053074 -0.063148 0.091085 5.302421 0.125049 -0.032609 5 C 0.043883 -0.042837 -0.066217 0.125049 5.381199 0.399088 6 H -0.024336 0.001766 0.012231 -0.032609 0.399088 0.608753 7 H -0.081428 0.018581 -0.009702 -0.049634 0.463745 -0.040266 8 H -0.008374 0.014376 -0.070198 0.453280 -0.054352 -0.008850 9 H 0.018568 0.003652 -0.018704 0.396398 -0.042434 -0.000700 10 H -0.015268 -0.006637 0.400895 -0.056648 0.020349 -0.000149 11 H 0.000983 -0.034289 0.383535 -0.018009 0.013545 -0.000187 12 F 0.049302 0.290428 0.017378 -0.008236 -0.025283 -0.000070 13 C -0.029546 0.267533 -0.077430 0.071184 -0.017418 -0.001002 14 C 0.043029 -0.113149 -0.003924 0.004302 -0.016757 -0.000151 15 H -0.001481 -0.002837 -0.000624 -0.000462 -0.000461 0.000001 16 H 0.000502 0.007074 0.000730 0.000303 -0.000073 -0.000000 17 H -0.004994 0.000182 -0.001991 -0.000478 0.001938 0.000007 18 H -0.000479 -0.031425 -0.010923 0.001079 0.001498 0.000008 19 H -0.000988 0.001550 0.007534 -0.006429 -0.001707 0.000031 20 H 0.396668 -0.029214 -0.001278 0.014110 -0.015864 -0.001294 21 H 0.374038 -0.010434 -0.014281 0.013355 -0.035290 -0.012361 7 8 9 10 11 12 1 C -0.081428 -0.008374 0.018568 -0.015268 0.000983 0.049302 2 Si 0.018581 0.014376 0.003652 -0.006637 -0.034289 0.290428 3 C -0.009702 -0.070198 -0.018704 0.400895 0.383535 0.017378 4 C -0.049634 0.453280 0.396398 -0.056648 -0.018009 -0.008236 5 C 0.463745 -0.054352 -0.042434 0.020349 0.013545 -0.025283 6 H -0.040266 -0.008850 -0.000700 -0.000149 -0.000187 -0.000070 7 H 0.587798 0.007963 -0.007739 0.000817 -0.000246 -0.000651 8 H 0.007963 0.604876 -0.040363 0.007656 -0.010809 -0.000154 9 H -0.007739 -0.040363 0.604756 -0.011532 -0.000696 -0.000046 10 H 0.000817 0.007656 -0.011532 0.563086 -0.030063 -0.001529 11 H -0.000246 -0.010809 -0.000696 -0.030063 0.575095 0.000667 12 F -0.000651 -0.000154 -0.000046 -0.001529 0.000667 9.253477 13 C 0.000834 -0.001171 -0.001447 -0.001320 0.001510 -0.023550 14 C -0.000692 -0.000132 0.000345 -0.001719 0.002819 -0.020274 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003314 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000235 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000506 18 H 0.000003 0.000057 -0.000001 0.000029 0.001403 -0.003710 19 H 0.000000 0.000174 0.000022 0.000038 0.000433 0.002371 20 H -0.008436 -0.000138 -0.000176 0.000019 0.000007 -0.002603 21 H 0.007467 0.001002 -0.000131 -0.000136 -0.000176 0.000627 13 14 15 16 17 18 1 C -0.029546 0.043029 -0.001481 0.000502 -0.004994 -0.000479 2 Si 0.267533 -0.113149 -0.002837 0.007074 0.000182 -0.031425 3 C -0.077430 -0.003924 -0.000624 0.000730 -0.001991 -0.010923 4 C 0.071184 0.004302 -0.000462 0.000303 -0.000478 0.001079 5 C -0.017418 -0.016757 -0.000461 -0.000073 0.001938 0.001498 6 H -0.001002 -0.000151 0.000001 -0.000000 0.000007 0.000008 7 H 0.000834 -0.000692 0.000003 -0.000000 0.000006 0.000003 8 H -0.001171 -0.000132 0.000003 -0.000001 0.000010 0.000057 9 H -0.001447 0.000345 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001320 -0.001719 0.000006 0.000004 0.000001 0.000029 11 H 0.001510 0.002819 0.000005 -0.000015 0.000015 0.001403 12 F -0.023550 -0.020274 0.003314 -0.000235 -0.000506 -0.003710 13 C 5.537277 0.073558 -0.069376 -0.028773 -0.045751 0.413525 14 C 0.073558 5.339348 0.444936 0.396266 0.415573 -0.026930 15 H -0.069376 0.444936 0.548122 -0.031167 -0.031766 -0.005121 16 H -0.028773 0.396266 -0.031167 0.586910 -0.032738 -0.007448 17 H -0.045751 0.415573 -0.031766 -0.032738 0.577075 0.007487 18 H 0.413525 -0.026930 -0.005121 -0.007448 0.007487 0.572362 19 H 0.377790 -0.039658 0.007427 -0.007802 -0.005849 -0.035212 20 H -0.004217 0.001980 0.000073 0.000009 -0.000202 -0.000100 21 H 0.009850 -0.002905 0.000087 -0.000100 0.000588 -0.000047 19 20 21 1 C -0.000988 0.396668 0.374038 2 Si 0.001550 -0.029214 -0.010434 3 C 0.007534 -0.001278 -0.014281 4 C -0.006429 0.014110 0.013355 5 C -0.001707 -0.015864 -0.035290 6 H 0.000031 -0.001294 -0.012361 7 H 0.000000 -0.008436 0.007467 8 H 0.000174 -0.000138 0.001002 9 H 0.000022 -0.000176 -0.000131 10 H 0.000038 0.000019 -0.000136 11 H 0.000433 0.000007 -0.000176 12 F 0.002371 -0.002603 0.000627 13 C 0.377790 -0.004217 0.009850 14 C -0.039658 0.001980 -0.002905 15 H 0.007427 0.000073 0.000087 16 H -0.007802 0.000009 -0.000100 17 H -0.005849 -0.000202 0.000588 18 H -0.035212 -0.000100 -0.000047 19 H 0.579679 0.000101 -0.000070 20 H 0.000101 0.561054 -0.031832 21 H -0.000070 -0.031832 0.577867 Mulliken charges: 1 1 C -0.718026 2 Si 1.663285 3 C -0.680779 4 C -0.183840 5 C -0.131601 6 H 0.100088 7 H 0.111576 8 H 0.105145 9 H 0.100228 10 H 0.132100 11 H 0.114474 12 F -0.530717 13 C -0.452060 14 C -0.495864 15 H 0.139318 16 H 0.116555 17 H 0.121395 18 H 0.123945 19 H 0.120562 20 H 0.121333 21 H 0.122882 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473810 2 Si 1.663285 3 C -0.434205 4 C 0.021533 5 C 0.080063 12 F -0.530717 13 C -0.207553 14 C -0.118597 APT charges: 1 1 C -0.294267 2 Si 1.581287 3 C -0.291090 4 C 0.115133 5 C 0.120598 6 H -0.059786 7 H -0.039944 8 H -0.044867 9 H -0.054328 10 H -0.019940 11 H -0.002934 12 F -0.695413 13 C -0.276739 14 C 0.091108 15 H -0.007712 16 H -0.046778 17 H -0.015167 18 H -0.026177 19 H -0.013911 20 H -0.008695 21 H -0.010381 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313344 2 Si 1.581287 3 C -0.313963 4 C 0.015938 5 C 0.020869 12 F -0.695413 13 C -0.316826 14 C 0.021451 Electronic spatial extent (au): = 1312.7839 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3885 Y= 0.4995 Z= -1.7603 Tot= 1.8706 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2805 YY= -57.9142 ZZ= -60.6481 XY= 0.3464 XZ= -1.9341 YZ= 1.3192 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3337 YY= 0.7001 ZZ= -2.0338 XY= 0.3464 XZ= -1.9341 YZ= 1.3192 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0640 YYY= -6.4764 ZZZ= 5.0332 XYY= 2.1352 XXY= -3.3001 XXZ= 4.4286 XZZ= -1.2425 YZZ= 2.0487 YYZ= 3.0909 XYZ= 2.3966 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.5571 YYYY= -363.4087 ZZZZ= -288.9341 XXXY= -7.3788 XXXZ= 4.0370 YYYX= -6.3773 YYYZ= -8.9593 ZZZX= 2.2588 ZZZY= -3.1759 XXYY= -256.2949 XXZZ= -242.1067 YYZZ= -107.1369 XXYZ= -5.0472 YYXZ= 1.7039 ZZXY= 1.3283 N-N= 4.849418558156D+02 E-N=-2.446231715658D+03 KE= 6.240390017454D+02 Exact polarizability: 108.092 0.788 88.515 -0.629 2.812 80.899 Approx polarizability: 132.869 -0.423 124.780 -0.197 0.469 122.103 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000589527 -0.000444991 0.000141672 2 14 0.000022284 0.000454781 -0.000683208 3 6 0.000189152 -0.000524465 0.000298766 4 6 0.000243932 0.000530854 -0.000125557 5 6 0.000194829 0.000421477 -0.000220265 6 1 -0.000019156 0.000057822 0.000125519 7 1 0.000057030 -0.000117116 -0.000051967 8 1 -0.000091115 -0.000079948 -0.000064879 9 1 0.000022526 0.000064302 0.000159018 10 1 -0.000031361 -0.000074485 -0.000021939 11 1 0.000017556 0.000004955 -0.000014339 12 9 0.000073422 -0.000161667 0.000419294 13 6 0.000038555 -0.000009615 0.000077358 14 6 -0.000026837 -0.000097917 0.000040973 15 1 0.000028997 0.000046361 0.000005417 16 1 -0.000019892 0.000017162 -0.000022353 17 1 -0.000050101 -0.000021740 -0.000032623 18 1 -0.000057135 -0.000019384 -0.000014832 19 1 0.000032310 0.000045761 0.000009338 20 1 -0.000020820 -0.000011708 -0.000014898 21 1 -0.000014650 -0.000080438 -0.000010493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000683208 RMS 0.000203398 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 20 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9353633311 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= -0.000037 -0.000039 0.000006 Rot= 1.000000 -0.000006 -0.000016 -0.000008 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) = -626.034852362 A.U. after 7 cycles NFock= 7 Conv=0.66D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51371895D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.47D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.42D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.36D-02 2.39D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.21D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.86D-07 4.54D-05. 38 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.41D-10 1.70D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.24D-13 5.12D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.26D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 2.81D-15 Solved reduced A of dimension 362 with 66 vectors. Isotropic polarizability for W= 0.000000 92.49 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. ********************************************************************** Alpha occ. eigenvalues -- -66.10932 -24.64762 -10.17201 -10.17093 -10.16602 Alpha occ. eigenvalues -- -10.16088 -10.15273 -10.15268 -5.27933 -3.64012 Alpha occ. eigenvalues -- -3.63664 -3.63591 -1.16437 -0.80783 -0.76054 Alpha occ. eigenvalues -- -0.71208 -0.65214 -0.62032 -0.57006 -0.51444 Alpha occ. eigenvalues -- -0.47205 -0.46754 -0.44930 -0.44081 -0.43042 Alpha occ. eigenvalues -- -0.41314 -0.40887 -0.39098 -0.37102 -0.36559 Alpha occ. eigenvalues -- -0.35569 -0.35475 -0.34012 -0.33071 -0.28837 Alpha occ. eigenvalues -- -0.28373 Alpha virt. eigenvalues -- -0.00750 0.00506 0.01396 0.01890 0.03327 Alpha virt. eigenvalues -- 0.03653 0.04071 0.05091 0.05546 0.05893 Alpha virt. eigenvalues -- 0.06265 0.07218 0.08212 0.08564 0.08832 Alpha virt. eigenvalues -- 0.09908 0.10348 0.10763 0.11361 0.11570 Alpha virt. eigenvalues -- 0.11922 0.12467 0.12825 0.13473 0.14435 Alpha virt. eigenvalues -- 0.14671 0.15239 0.15682 0.16233 0.16392 Alpha virt. eigenvalues -- 0.17196 0.18165 0.20090 0.20545 0.20796 Alpha virt. eigenvalues -- 0.21162 0.22838 0.22943 0.24370 0.24932 Alpha virt. eigenvalues -- 0.25705 0.26265 0.26759 0.28075 0.29537 Alpha virt. eigenvalues -- 0.30317 0.30517 0.30934 0.32907 0.33444 Alpha virt. eigenvalues -- 0.33976 0.35537 0.36191 0.36938 0.37657 Alpha virt. eigenvalues -- 0.39797 0.41179 0.42059 0.42237 0.43501 Alpha virt. eigenvalues -- 0.44425 0.46193 0.46703 0.47219 0.48912 Alpha virt. eigenvalues -- 0.51196 0.51351 0.52117 0.54705 0.55178 Alpha virt. eigenvalues -- 0.55749 0.57300 0.58153 0.60224 0.60994 Alpha virt. eigenvalues -- 0.62153 0.62978 0.63684 0.63865 0.65066 Alpha virt. eigenvalues -- 0.66342 0.67073 0.67324 0.70543 0.70849 Alpha virt. eigenvalues -- 0.71894 0.72285 0.73415 0.74239 0.75120 Alpha virt. eigenvalues -- 0.75447 0.76411 0.77441 0.80264 0.80927 Alpha virt. eigenvalues -- 0.83233 0.85824 0.86604 0.88249 0.89277 Alpha virt. eigenvalues -- 0.92275 0.94041 0.95533 0.97492 0.98419 Alpha virt. eigenvalues -- 1.04013 1.05320 1.06683 1.08560 1.09044 Alpha virt. eigenvalues -- 1.13095 1.14729 1.15523 1.18229 1.18965 Alpha virt. eigenvalues -- 1.23312 1.23884 1.25451 1.27069 1.28437 Alpha virt. eigenvalues -- 1.29379 1.31090 1.32954 1.35507 1.36861 Alpha virt. eigenvalues -- 1.38143 1.38568 1.39954 1.43569 1.44102 Alpha virt. eigenvalues -- 1.46146 1.47695 1.48696 1.51038 1.52513 Alpha virt. eigenvalues -- 1.57117 1.65103 1.68309 1.69470 1.72983 Alpha virt. eigenvalues -- 1.73759 1.77934 1.80035 1.80552 1.82419 Alpha virt. eigenvalues -- 1.84315 1.86680 1.87273 1.88396 1.89873 Alpha virt. eigenvalues -- 1.91693 1.93569 1.98047 1.99884 2.02023 Alpha virt. eigenvalues -- 2.02910 2.07641 2.09160 2.11998 2.14091 Alpha virt. eigenvalues -- 2.16166 2.18120 2.19678 2.21551 2.22828 Alpha virt. eigenvalues -- 2.23689 2.25754 2.27164 2.28589 2.30687 Alpha virt. eigenvalues -- 2.32584 2.33645 2.35014 2.37573 2.38619 Alpha virt. eigenvalues -- 2.39617 2.42683 2.43703 2.46514 2.47298 Alpha virt. eigenvalues -- 2.51822 2.56410 2.57195 2.60940 2.64467 Alpha virt. eigenvalues -- 2.70409 2.73796 2.75516 2.76769 2.78108 Alpha virt. eigenvalues -- 2.80058 2.80927 2.81529 2.83443 2.84880 Alpha virt. eigenvalues -- 2.87059 2.90097 2.91214 2.98210 3.03595 Alpha virt. eigenvalues -- 3.12044 3.20630 3.21801 3.23716 3.26829 Alpha virt. eigenvalues -- 3.27630 3.28653 3.29504 3.32870 3.36004 Alpha virt. eigenvalues -- 3.40601 3.41874 3.44004 3.44719 3.47425 Alpha virt. eigenvalues -- 3.49588 3.51085 3.52585 3.54708 3.55433 Alpha virt. eigenvalues -- 3.55927 3.58767 3.60695 3.60850 3.63550 Alpha virt. eigenvalues -- 3.65342 3.65882 3.69940 3.72975 3.73956 Alpha virt. eigenvalues -- 3.80093 3.81737 3.85834 3.90930 3.93753 Alpha virt. eigenvalues -- 4.18914 4.19694 4.21162 4.23236 4.23788 Alpha virt. eigenvalues -- 4.27802 4.31120 4.39717 4.41677 4.42201 Alpha virt. eigenvalues -- 4.46450 5.97231 6.40409 6.43824 6.49457 Alpha virt. eigenvalues -- 9.10167 9.10312 9.23276 9.27078 9.46405 Alpha virt. eigenvalues -- 11.54717 11.66521 11.74015 23.85204 23.89534 Alpha virt. eigenvalues -- 23.96536 23.99485 24.01478 24.04317 66.89347 Alpha virt. eigenvalues -- 141.47448 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.762797 0.239195 0.015048 -0.054349 0.040591 -0.024057 2 Si 0.239195 11.529306 0.297422 -0.063389 -0.042801 0.001710 3 C 0.015048 0.297422 5.727836 0.094517 -0.067751 0.012086 4 C -0.054349 -0.063389 0.094517 5.299782 0.125637 -0.032621 5 C 0.040591 -0.042801 -0.067751 0.125637 5.385143 0.399209 6 H -0.024057 0.001710 0.012086 -0.032621 0.399209 0.608526 7 H -0.082080 0.018664 -0.009930 -0.049439 0.463990 -0.040351 8 H -0.008099 0.014244 -0.069854 0.453515 -0.054742 -0.008689 9 H 0.018984 0.003683 -0.019059 0.396427 -0.042809 -0.000698 10 H -0.015219 -0.006544 0.400723 -0.055919 0.020069 -0.000145 11 H 0.000927 -0.034137 0.383856 -0.018492 0.013658 -0.000184 12 F 0.049186 0.290505 0.017230 -0.008142 -0.025458 -0.000070 13 C -0.030564 0.268445 -0.077376 0.070859 -0.016831 -0.000993 14 C 0.043033 -0.112343 -0.003539 0.003948 -0.016793 -0.000152 15 H -0.001411 -0.002866 -0.000618 -0.000453 -0.000474 0.000001 16 H 0.000497 0.007055 0.000727 0.000310 -0.000079 -0.000000 17 H -0.005048 0.000045 -0.002011 -0.000501 0.001987 0.000007 18 H -0.000515 -0.031433 -0.010918 0.000989 0.001558 0.000008 19 H -0.000808 0.001129 0.007459 -0.006236 -0.001831 0.000031 20 H 0.396249 -0.029379 -0.001289 0.014194 -0.015464 -0.001343 21 H 0.373958 -0.010562 -0.014305 0.013399 -0.035606 -0.012375 7 8 9 10 11 12 1 C -0.082080 -0.008099 0.018984 -0.015219 0.000927 0.049186 2 Si 0.018664 0.014244 0.003683 -0.006544 -0.034137 0.290505 3 C -0.009930 -0.069854 -0.019059 0.400723 0.383856 0.017230 4 C -0.049439 0.453515 0.396427 -0.055919 -0.018492 -0.008142 5 C 0.463990 -0.054742 -0.042809 0.020069 0.013658 -0.025458 6 H -0.040351 -0.008689 -0.000698 -0.000145 -0.000184 -0.000070 7 H 0.588234 0.007970 -0.007930 0.000811 -0.000245 -0.000652 8 H 0.007970 0.604370 -0.040299 0.007572 -0.010802 -0.000155 9 H -0.007930 -0.040299 0.605143 -0.011547 -0.000643 -0.000045 10 H 0.000811 0.007572 -0.011547 0.563002 -0.030115 -0.001565 11 H -0.000245 -0.010802 -0.000643 -0.030115 0.575147 0.000672 12 F -0.000652 -0.000155 -0.000045 -0.001565 0.000672 9.252929 13 C 0.000845 -0.001085 -0.001460 -0.001199 0.001425 -0.023455 14 C -0.000693 -0.000111 0.000351 -0.001710 0.002827 -0.020098 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003280 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000234 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000510 18 H 0.000003 0.000058 -0.000001 0.000029 0.001414 -0.003735 19 H 0.000001 0.000167 0.000022 0.000036 0.000433 0.002361 20 H -0.008465 -0.000141 -0.000180 0.000021 0.000007 -0.002598 21 H 0.007558 0.001023 -0.000137 -0.000136 -0.000177 0.000634 13 14 15 16 17 18 1 C -0.030564 0.043033 -0.001411 0.000497 -0.005048 -0.000515 2 Si 0.268445 -0.112343 -0.002866 0.007055 0.000045 -0.031433 3 C -0.077376 -0.003539 -0.000618 0.000727 -0.002011 -0.010918 4 C 0.070859 0.003948 -0.000453 0.000310 -0.000501 0.000989 5 C -0.016831 -0.016793 -0.000474 -0.000079 0.001987 0.001558 6 H -0.000993 -0.000152 0.000001 -0.000000 0.000007 0.000008 7 H 0.000845 -0.000693 0.000003 -0.000000 0.000006 0.000003 8 H -0.001085 -0.000111 0.000003 -0.000001 0.000010 0.000058 9 H -0.001460 0.000351 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001199 -0.001710 0.000006 0.000004 0.000001 0.000029 11 H 0.001425 0.002827 0.000005 -0.000015 0.000015 0.001414 12 F -0.023455 -0.020098 0.003280 -0.000234 -0.000510 -0.003735 13 C 5.538541 0.072021 -0.069277 -0.028771 -0.045829 0.413287 14 C 0.072021 5.339497 0.444985 0.396291 0.415705 -0.026606 15 H -0.069277 0.444985 0.547824 -0.031143 -0.031755 -0.005068 16 H -0.028771 0.396291 -0.031143 0.586894 -0.032765 -0.007428 17 H -0.045829 0.415705 -0.031755 -0.032765 0.577206 0.007490 18 H 0.413287 -0.026606 -0.005068 -0.007428 0.007490 0.572135 19 H 0.378008 -0.039606 0.007420 -0.007847 -0.005919 -0.035215 20 H -0.004130 0.001963 0.000072 0.000009 -0.000204 -0.000101 21 H 0.009794 -0.002924 0.000086 -0.000100 0.000599 -0.000046 19 20 21 1 C -0.000808 0.396249 0.373958 2 Si 0.001129 -0.029379 -0.010562 3 C 0.007459 -0.001289 -0.014305 4 C -0.006236 0.014194 0.013399 5 C -0.001831 -0.015464 -0.035606 6 H 0.000031 -0.001343 -0.012375 7 H 0.000001 -0.008465 0.007558 8 H 0.000167 -0.000141 0.001023 9 H 0.000022 -0.000180 -0.000137 10 H 0.000036 0.000021 -0.000136 11 H 0.000433 0.000007 -0.000177 12 F 0.002361 -0.002598 0.000634 13 C 0.378008 -0.004130 0.009794 14 C -0.039606 0.001963 -0.002924 15 H 0.007420 0.000072 0.000086 16 H -0.007847 0.000009 -0.000100 17 H -0.005919 -0.000204 0.000599 18 H -0.035215 -0.000101 -0.000046 19 H 0.579573 0.000100 -0.000063 20 H 0.000100 0.561060 -0.031798 21 H -0.000063 -0.031798 0.578099 Mulliken charges: 1 1 C -0.718312 2 Si 1.662051 3 C -0.680253 4 C -0.184035 5 C -0.131200 6 H 0.100100 7 H 0.111700 8 H 0.105048 9 H 0.100199 10 H 0.131826 11 H 0.114424 12 F -0.530082 13 C -0.452253 14 C -0.496044 15 H 0.139379 16 H 0.116599 17 H 0.121472 18 H 0.124097 19 H 0.120786 20 H 0.121418 21 H 0.123081 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473812 2 Si 1.662051 3 C -0.434003 4 C 0.021212 5 C 0.080601 12 F -0.530082 13 C -0.207370 14 C -0.118595 APT charges: 1 1 C -0.294075 2 Si 1.581032 3 C -0.291282 4 C 0.115398 5 C 0.120327 6 H -0.059437 7 H -0.039911 8 H -0.044841 9 H -0.054636 10 H -0.019613 11 H -0.002897 12 F -0.695886 13 C -0.276888 14 C 0.091169 15 H -0.007562 16 H -0.046727 17 H -0.015173 18 H -0.025958 19 H -0.013763 20 H -0.008631 21 H -0.010644 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313349 2 Si 1.581032 3 C -0.313792 4 C 0.015920 5 C 0.020979 12 F -0.695886 13 C -0.316610 14 C 0.021706 Electronic spatial extent (au): = 1312.7224 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3870 Y= 0.5091 Z= -1.7735 Tot= 1.8852 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2676 YY= -57.9111 ZZ= -60.6648 XY= 0.3435 XZ= -1.9574 YZ= 1.3298 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3469 YY= 0.7034 ZZ= -2.0503 XY= 0.3435 XZ= -1.9574 YZ= 1.3298 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1146 YYY= -6.4586 ZZZ= 4.9525 XYY= 2.1055 XXY= -3.2408 XXZ= 4.4559 XZZ= -1.2265 YZZ= 2.0667 YYZ= 3.1001 XYZ= 2.4140 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.3000 YYYY= -363.3700 ZZZZ= -289.0207 XXXY= -7.4163 XXXZ= 3.8945 YYYX= -6.3718 YYYZ= -8.8746 ZZZX= 2.2799 ZZZY= -3.1125 XXYY= -256.1867 XXZZ= -242.0879 YYZZ= -107.1747 XXYZ= -5.0669 YYXZ= 1.6370 ZZXY= 1.3881 N-N= 4.849353633311D+02 E-N=-2.446221278256D+03 KE= 6.240398544820D+02 Exact polarizability: 108.060 0.770 88.505 -0.637 2.800 80.901 Approx polarizability: 132.827 -0.468 124.774 -0.222 0.453 122.102 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000594626 0.000446442 -0.000140306 2 14 -0.000023409 -0.000454278 0.000680406 3 6 -0.000185934 0.000521197 -0.000299260 4 6 -0.000249632 -0.000530602 0.000119594 5 6 -0.000202909 -0.000421556 0.000223188 6 1 0.000020687 -0.000061702 -0.000123490 7 1 -0.000056857 0.000117024 0.000048139 8 1 0.000089849 0.000078432 0.000068977 9 1 -0.000017626 -0.000063454 -0.000160962 10 1 0.000032163 0.000073734 0.000019961 11 1 -0.000016737 -0.000004348 0.000013429 12 9 -0.000072766 0.000160086 -0.000417225 13 6 -0.000038263 0.000009905 -0.000077903 14 6 0.000027056 0.000099680 -0.000039726 15 1 -0.000029429 -0.000045456 -0.000005302 16 1 0.000019680 -0.000015278 0.000023426 17 1 0.000049822 0.000022258 0.000034122 18 1 0.000057561 0.000021259 0.000014322 19 1 -0.000031818 -0.000044446 -0.000008771 20 1 0.000019894 0.000010609 0.000015646 21 1 0.000014045 0.000080493 0.000011734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000680406 RMS 0.000203467 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 20 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9289862319 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.19D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= -0.000068 0.000012 -0.000014 Rot= 1.000000 0.000010 -0.000001 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) = -626.034851557 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.52240266D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.47D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.44D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.35D-02 2.39D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.66D-04 1.21D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.86D-07 4.56D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.41D-10 1.69D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.26D-13 4.92D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.27D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.50 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. ********************************************************************** Alpha occ. eigenvalues -- -66.10929 -24.64786 -10.17193 -10.17099 -10.16598 Alpha occ. eigenvalues -- -10.16080 -10.15279 -10.15255 -5.27929 -3.64008 Alpha occ. eigenvalues -- -3.63660 -3.63587 -1.16476 -0.80771 -0.76043 Alpha occ. eigenvalues -- -0.71206 -0.65202 -0.62025 -0.56997 -0.51460 Alpha occ. eigenvalues -- -0.47202 -0.46765 -0.44923 -0.44091 -0.43046 Alpha occ. eigenvalues -- -0.41329 -0.40905 -0.39079 -0.37093 -0.36568 Alpha occ. eigenvalues -- -0.35562 -0.35469 -0.33996 -0.33085 -0.28821 Alpha occ. eigenvalues -- -0.28373 Alpha virt. eigenvalues -- -0.00749 0.00508 0.01398 0.01889 0.03321 Alpha virt. eigenvalues -- 0.03653 0.04069 0.05095 0.05548 0.05895 Alpha virt. eigenvalues -- 0.06269 0.07217 0.08215 0.08565 0.08830 Alpha virt. eigenvalues -- 0.09910 0.10346 0.10765 0.11365 0.11572 Alpha virt. eigenvalues -- 0.11925 0.12470 0.12824 0.13470 0.14437 Alpha virt. eigenvalues -- 0.14674 0.15247 0.15687 0.16233 0.16388 Alpha virt. eigenvalues -- 0.17196 0.18168 0.20071 0.20545 0.20808 Alpha virt. eigenvalues -- 0.21159 0.22880 0.22941 0.24350 0.24915 Alpha virt. eigenvalues -- 0.25707 0.26271 0.26764 0.28082 0.29538 Alpha virt. eigenvalues -- 0.30312 0.30524 0.30941 0.32914 0.33435 Alpha virt. eigenvalues -- 0.33956 0.35525 0.36190 0.36946 0.37664 Alpha virt. eigenvalues -- 0.39798 0.41178 0.42065 0.42232 0.43518 Alpha virt. eigenvalues -- 0.44430 0.46185 0.46718 0.47221 0.48905 Alpha virt. eigenvalues -- 0.51181 0.51344 0.52147 0.54716 0.55189 Alpha virt. eigenvalues -- 0.55717 0.57291 0.58156 0.60231 0.60982 Alpha virt. eigenvalues -- 0.62176 0.63002 0.63677 0.63863 0.65083 Alpha virt. eigenvalues -- 0.66356 0.67075 0.67319 0.70543 0.70853 Alpha virt. eigenvalues -- 0.71902 0.72282 0.73423 0.74230 0.75116 Alpha virt. eigenvalues -- 0.75436 0.76401 0.77452 0.80239 0.80933 Alpha virt. eigenvalues -- 0.83226 0.85845 0.86572 0.88188 0.89261 Alpha virt. eigenvalues -- 0.92291 0.94089 0.95563 0.97477 0.98416 Alpha virt. eigenvalues -- 1.04018 1.05347 1.06679 1.08583 1.09038 Alpha virt. eigenvalues -- 1.13073 1.14713 1.15514 1.18226 1.18937 Alpha virt. eigenvalues -- 1.23316 1.23883 1.25467 1.27053 1.28441 Alpha virt. eigenvalues -- 1.29362 1.31078 1.32951 1.35490 1.36872 Alpha virt. eigenvalues -- 1.38163 1.38618 1.39973 1.43559 1.44119 Alpha virt. eigenvalues -- 1.46125 1.47690 1.48681 1.51037 1.52508 Alpha virt. eigenvalues -- 1.57105 1.65104 1.68283 1.69461 1.73002 Alpha virt. eigenvalues -- 1.73844 1.77963 1.80095 1.80564 1.82462 Alpha virt. eigenvalues -- 1.84272 1.86628 1.87260 1.88335 1.89837 Alpha virt. eigenvalues -- 1.91722 1.93544 1.98018 1.99887 2.02003 Alpha virt. eigenvalues -- 2.02911 2.07577 2.09179 2.12003 2.14084 Alpha virt. eigenvalues -- 2.16147 2.18043 2.19693 2.21565 2.22856 Alpha virt. eigenvalues -- 2.23728 2.25744 2.27174 2.28571 2.30673 Alpha virt. eigenvalues -- 2.32587 2.33640 2.35009 2.37581 2.38633 Alpha virt. eigenvalues -- 2.39633 2.42694 2.43751 2.46514 2.47288 Alpha virt. eigenvalues -- 2.51743 2.56480 2.57217 2.60874 2.64463 Alpha virt. eigenvalues -- 2.70417 2.73770 2.75493 2.76759 2.78121 Alpha virt. eigenvalues -- 2.80015 2.80954 2.81587 2.83439 2.84825 Alpha virt. eigenvalues -- 2.87122 2.90140 2.91241 2.98199 3.03644 Alpha virt. eigenvalues -- 3.12038 3.20638 3.21776 3.23698 3.26749 Alpha virt. eigenvalues -- 3.27588 3.28658 3.29401 3.32918 3.35978 Alpha virt. eigenvalues -- 3.40611 3.41893 3.44007 3.44698 3.47352 Alpha virt. eigenvalues -- 3.49555 3.51067 3.52616 3.54772 3.55467 Alpha virt. eigenvalues -- 3.55928 3.58801 3.60698 3.60863 3.63617 Alpha virt. eigenvalues -- 3.65350 3.65890 3.69961 3.73034 3.74014 Alpha virt. eigenvalues -- 3.80099 3.81633 3.85881 3.90892 3.93788 Alpha virt. eigenvalues -- 4.18853 4.19719 4.21158 4.23245 4.23798 Alpha virt. eigenvalues -- 4.27871 4.31171 4.39697 4.41632 4.42264 Alpha virt. eigenvalues -- 4.46320 5.97185 6.40393 6.43811 6.49433 Alpha virt. eigenvalues -- 9.10153 9.10299 9.23267 9.27074 9.46465 Alpha virt. eigenvalues -- 11.54712 11.66565 11.74043 23.85196 23.89537 Alpha virt. eigenvalues -- 23.96540 23.99447 24.01464 24.04307 66.89349 Alpha virt. eigenvalues -- 141.47428 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.759872 0.239257 0.014204 -0.054253 0.042328 -0.024462 2 Si 0.239257 11.529465 0.298351 -0.063854 -0.043179 0.001792 3 C 0.014204 0.298351 5.726424 0.093824 -0.066813 0.012085 4 C -0.054253 -0.063854 0.093824 5.299462 0.127122 -0.032462 5 C 0.042328 -0.043179 -0.066813 0.127122 5.382123 0.399128 6 H -0.024462 0.001792 0.012085 -0.032462 0.399128 0.608918 7 H -0.081136 0.018502 -0.009796 -0.049192 0.463377 -0.040281 8 H -0.008113 0.014211 -0.069728 0.453287 -0.054425 -0.008832 9 H 0.018717 0.003790 -0.019205 0.396301 -0.042457 -0.000675 10 H -0.015314 -0.006406 0.400972 -0.056166 0.020038 -0.000147 11 H 0.000932 -0.034327 0.383595 -0.018129 0.013600 -0.000187 12 F 0.049442 0.290386 0.017447 -0.008292 -0.025478 -0.000070 13 C -0.030444 0.267942 -0.077032 0.070927 -0.017243 -0.001006 14 C 0.043238 -0.112811 -0.003872 0.004055 -0.016767 -0.000149 15 H -0.001467 -0.002854 -0.000623 -0.000453 -0.000466 0.000001 16 H 0.000494 0.007073 0.000726 0.000308 -0.000076 -0.000000 17 H -0.004983 0.000124 -0.001987 -0.000491 0.001954 0.000007 18 H -0.000469 -0.031441 -0.010913 0.001040 0.001526 0.000008 19 H -0.000906 0.001316 0.007533 -0.006293 -0.001794 0.000031 20 H 0.396194 -0.029331 -0.001312 0.014093 -0.015307 -0.001299 21 H 0.374537 -0.010472 -0.014406 0.013337 -0.035550 -0.012495 7 8 9 10 11 12 1 C -0.081136 -0.008113 0.018717 -0.015314 0.000932 0.049442 2 Si 0.018502 0.014211 0.003790 -0.006406 -0.034327 0.290386 3 C -0.009796 -0.069728 -0.019205 0.400972 0.383595 0.017447 4 C -0.049192 0.453287 0.396301 -0.056166 -0.018129 -0.008292 5 C 0.463377 -0.054425 -0.042457 0.020038 0.013600 -0.025478 6 H -0.040281 -0.008832 -0.000675 -0.000147 -0.000187 -0.000070 7 H 0.587752 0.007922 -0.007889 0.000808 -0.000245 -0.000642 8 H 0.007922 0.604351 -0.040304 0.007605 -0.010768 -0.000154 9 H -0.007889 -0.040304 0.605308 -0.011667 -0.000639 -0.000046 10 H 0.000808 0.007605 -0.011667 0.563383 -0.030135 -0.001573 11 H -0.000245 -0.010768 -0.000639 -0.030135 0.575297 0.000673 12 F -0.000642 -0.000154 -0.000046 -0.001573 0.000673 9.253104 13 C 0.000846 -0.001085 -0.001462 -0.001251 0.001466 -0.023556 14 C -0.000689 -0.000111 0.000349 -0.001702 0.002849 -0.020188 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003298 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000234 17 H 0.000006 0.000009 0.000000 0.000001 0.000015 -0.000505 18 H 0.000003 0.000056 -0.000001 0.000029 0.001407 -0.003717 19 H 0.000000 0.000167 0.000022 0.000036 0.000431 0.002366 20 H -0.008427 -0.000140 -0.000179 0.000021 0.000007 -0.002599 21 H 0.007492 0.001003 -0.000133 -0.000134 -0.000175 0.000626 13 14 15 16 17 18 1 C -0.030444 0.043238 -0.001467 0.000494 -0.004983 -0.000469 2 Si 0.267942 -0.112811 -0.002854 0.007073 0.000124 -0.031441 3 C -0.077032 -0.003872 -0.000623 0.000726 -0.001987 -0.010913 4 C 0.070927 0.004055 -0.000453 0.000308 -0.000491 0.001040 5 C -0.017243 -0.016767 -0.000466 -0.000076 0.001954 0.001526 6 H -0.001006 -0.000149 0.000001 -0.000000 0.000007 0.000008 7 H 0.000846 -0.000689 0.000003 -0.000000 0.000006 0.000003 8 H -0.001085 -0.000111 0.000003 -0.000001 0.000009 0.000056 9 H -0.001462 0.000349 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001251 -0.001702 0.000006 0.000004 0.000001 0.000029 11 H 0.001466 0.002849 0.000005 -0.000015 0.000015 0.001407 12 F -0.023556 -0.020188 0.003298 -0.000234 -0.000505 -0.003717 13 C 5.537937 0.072869 -0.069288 -0.028922 -0.045701 0.413499 14 C 0.072869 5.339826 0.444899 0.396399 0.415562 -0.026882 15 H -0.069288 0.444899 0.547985 -0.031165 -0.031752 -0.005101 16 H -0.028922 0.396399 -0.031165 0.586936 -0.032740 -0.007456 17 H -0.045701 0.415562 -0.031752 -0.032740 0.577042 0.007485 18 H 0.413499 -0.026882 -0.005101 -0.007456 0.007485 0.572292 19 H 0.377944 -0.039686 0.007426 -0.007827 -0.005870 -0.035226 20 H -0.004179 0.001961 0.000073 0.000009 -0.000205 -0.000101 21 H 0.009775 -0.002823 0.000086 -0.000099 0.000579 -0.000047 19 20 21 1 C -0.000906 0.396194 0.374537 2 Si 0.001316 -0.029331 -0.010472 3 C 0.007533 -0.001312 -0.014406 4 C -0.006293 0.014093 0.013337 5 C -0.001794 -0.015307 -0.035550 6 H 0.000031 -0.001299 -0.012495 7 H 0.000000 -0.008427 0.007492 8 H 0.000167 -0.000140 0.001003 9 H 0.000022 -0.000179 -0.000133 10 H 0.000036 0.000021 -0.000134 11 H 0.000431 0.000007 -0.000175 12 F 0.002366 -0.002599 0.000626 13 C 0.377944 -0.004179 0.009775 14 C -0.039686 0.001961 -0.002823 15 H 0.007426 0.000073 0.000086 16 H -0.007827 0.000009 -0.000099 17 H -0.005870 -0.000205 0.000579 18 H -0.035226 -0.000101 -0.000047 19 H 0.579655 0.000101 -0.000061 20 H 0.000101 0.561075 -0.031846 21 H -0.000061 -0.031846 0.577946 Mulliken charges: 1 1 C -0.717669 2 Si 1.662468 3 C -0.679475 4 C -0.184171 5 C -0.131642 6 H 0.100094 7 H 0.111586 8 H 0.105046 9 H 0.100170 10 H 0.131591 11 H 0.114342 12 F -0.530288 13 C -0.452037 14 C -0.496327 15 H 0.139382 16 H 0.116590 17 H 0.121449 18 H 0.124008 19 H 0.120634 20 H 0.121389 21 H 0.122861 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473418 2 Si 1.662468 3 C -0.433542 4 C 0.021044 5 C 0.080037 12 F -0.530288 13 C -0.207395 14 C -0.118906 APT charges: 1 1 C -0.294243 2 Si 1.581327 3 C -0.291130 4 C 0.115225 5 C 0.120441 6 H -0.059763 7 H -0.039802 8 H -0.044726 9 H -0.054639 10 H -0.019676 11 H -0.003033 12 F -0.695699 13 C -0.276937 14 C 0.091167 15 H -0.007656 16 H -0.046762 17 H -0.015134 18 H -0.026072 19 H -0.013840 20 H -0.008748 21 H -0.010297 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313289 2 Si 1.581327 3 C -0.313840 4 C 0.015859 5 C 0.020875 12 F -0.695699 13 C -0.316849 14 C 0.021615 Electronic spatial extent (au): = 1312.7910 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3879 Y= 0.5060 Z= -1.7671 Tot= 1.8786 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2722 YY= -57.9120 ZZ= -60.6543 XY= 0.3462 XZ= -1.9478 YZ= 1.3202 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3407 YY= 0.7008 ZZ= -2.0415 XY= 0.3462 XZ= -1.9478 YZ= 1.3202 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1193 YYY= -6.4590 ZZZ= 4.9901 XYY= 2.1234 XXY= -3.2966 XXZ= 4.4648 XZZ= -1.2404 YZZ= 2.0689 YYZ= 3.0804 XYZ= 2.4331 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.6232 YYYY= -363.3943 ZZZZ= -288.9587 XXXY= -7.3553 XXXZ= 3.8559 YYYX= -6.3488 YYYZ= -8.9545 ZZZX= 2.2873 ZZZY= -3.1485 XXYY= -256.2420 XXZZ= -242.0712 YYZZ= -107.1739 XXYZ= -5.1004 YYXZ= 1.6880 ZZXY= 1.3193 N-N= 4.849289862319D+02 E-N=-2.446208454833D+03 KE= 6.240395028369D+02 Exact polarizability: 108.078 0.779 88.517 -0.630 2.807 80.894 Approx polarizability: 132.848 -0.445 124.789 -0.204 0.466 122.082 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038830 -0.000071031 0.000205518 2 14 -0.000102574 -0.000111900 -0.000019294 3 6 0.000175399 0.000033048 -0.000144235 4 6 -0.000413598 -0.000036722 0.000417075 5 6 -0.000120736 0.000198235 -0.000521805 6 1 -0.000117548 -0.000006491 0.000133914 7 1 0.000180564 -0.000063435 -0.000005127 8 1 0.000179995 -0.000026077 0.000058363 9 1 -0.000064806 0.000057612 -0.000161101 10 1 0.000256980 -0.000010997 0.000074820 11 1 -0.000123411 0.000013599 -0.000051936 12 9 0.000015705 0.000074584 0.000025828 13 6 0.000032319 0.000033598 -0.000020899 14 6 0.000045191 -0.000068441 -0.000012580 15 1 -0.000001110 0.000024130 0.000007505 16 1 0.000012171 0.000036350 0.000005919 17 1 -0.000043626 -0.000018838 -0.000010731 18 1 -0.000048804 -0.000015200 0.000004418 19 1 0.000014139 0.000005614 -0.000004054 20 1 -0.000140270 0.000057703 0.000007200 21 1 0.000225194 -0.000105342 0.000011203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000521805 RMS 0.000134165 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 21 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9480901304 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= 0.000068 -0.000012 0.000014 Rot= 1.000000 -0.000010 0.000001 -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) = -626.034851566 A.U. after 7 cycles NFock= 7 Conv=0.32D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51093823D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.48D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.42D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.39D-02 2.40D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.68D-04 1.16D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.88D-07 4.58D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.44D-10 1.71D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.29D-13 4.94D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.30D-16 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.49 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. ********************************************************************** Alpha occ. eigenvalues -- -66.10932 -24.64789 -10.17201 -10.17101 -10.16598 Alpha occ. eigenvalues -- -10.16082 -10.15281 -10.15265 -5.27933 -3.64012 Alpha occ. eigenvalues -- -3.63664 -3.63591 -1.16479 -0.80777 -0.76044 Alpha occ. eigenvalues -- -0.71200 -0.65217 -0.62028 -0.57016 -0.51460 Alpha occ. eigenvalues -- -0.47211 -0.46737 -0.44925 -0.44090 -0.43058 Alpha occ. eigenvalues -- -0.41331 -0.40903 -0.39094 -0.37108 -0.36561 Alpha occ. eigenvalues -- -0.35565 -0.35476 -0.34021 -0.33052 -0.28834 Alpha occ. eigenvalues -- -0.28371 Alpha virt. eigenvalues -- -0.00749 0.00510 0.01396 0.01891 0.03330 Alpha virt. eigenvalues -- 0.03661 0.04075 0.05093 0.05547 0.05894 Alpha virt. eigenvalues -- 0.06263 0.07219 0.08214 0.08563 0.08835 Alpha virt. eigenvalues -- 0.09913 0.10347 0.10758 0.11359 0.11567 Alpha virt. eigenvalues -- 0.11921 0.12467 0.12822 0.13475 0.14439 Alpha virt. eigenvalues -- 0.14670 0.15232 0.15684 0.16230 0.16401 Alpha virt. eigenvalues -- 0.17199 0.18168 0.20089 0.20549 0.20803 Alpha virt. eigenvalues -- 0.21162 0.22829 0.22942 0.24351 0.24947 Alpha virt. eigenvalues -- 0.25710 0.26253 0.26755 0.28081 0.29510 Alpha virt. eigenvalues -- 0.30331 0.30503 0.30915 0.32883 0.33471 Alpha virt. eigenvalues -- 0.33982 0.35528 0.36193 0.36938 0.37651 Alpha virt. eigenvalues -- 0.39795 0.41175 0.42057 0.42238 0.43484 Alpha virt. eigenvalues -- 0.44421 0.46192 0.46701 0.47209 0.48901 Alpha virt. eigenvalues -- 0.51223 0.51348 0.52117 0.54725 0.55189 Alpha virt. eigenvalues -- 0.55734 0.57300 0.58145 0.60249 0.61000 Alpha virt. eigenvalues -- 0.62129 0.62992 0.63688 0.63858 0.65063 Alpha virt. eigenvalues -- 0.66331 0.67077 0.67322 0.70557 0.70841 Alpha virt. eigenvalues -- 0.71898 0.72312 0.73405 0.74257 0.75119 Alpha virt. eigenvalues -- 0.75450 0.76412 0.77438 0.80286 0.80934 Alpha virt. eigenvalues -- 0.83216 0.85840 0.86601 0.88271 0.89284 Alpha virt. eigenvalues -- 0.92193 0.94054 0.95507 0.97453 0.98432 Alpha virt. eigenvalues -- 1.04001 1.05331 1.06655 1.08544 1.09043 Alpha virt. eigenvalues -- 1.13175 1.14723 1.15543 1.18230 1.18964 Alpha virt. eigenvalues -- 1.23319 1.23901 1.25426 1.27070 1.28442 Alpha virt. eigenvalues -- 1.29374 1.31075 1.32942 1.35462 1.36880 Alpha virt. eigenvalues -- 1.38109 1.38536 1.39940 1.43553 1.44046 Alpha virt. eigenvalues -- 1.46141 1.47680 1.48673 1.51033 1.52509 Alpha virt. eigenvalues -- 1.57144 1.65116 1.68301 1.69504 1.72920 Alpha virt. eigenvalues -- 1.73722 1.77940 1.79949 1.80516 1.82394 Alpha virt. eigenvalues -- 1.84310 1.86744 1.87301 1.88410 1.89915 Alpha virt. eigenvalues -- 1.91642 1.93582 1.98030 1.99881 2.02132 Alpha virt. eigenvalues -- 2.02905 2.07628 2.09236 2.12002 2.14079 Alpha virt. eigenvalues -- 2.16150 2.18164 2.19673 2.21532 2.22847 Alpha virt. eigenvalues -- 2.23658 2.25759 2.27120 2.28586 2.30711 Alpha virt. eigenvalues -- 2.32573 2.33648 2.35007 2.37579 2.38633 Alpha virt. eigenvalues -- 2.39572 2.42695 2.43645 2.46499 2.47310 Alpha virt. eigenvalues -- 2.51877 2.56340 2.57177 2.60924 2.64474 Alpha virt. eigenvalues -- 2.70410 2.73819 2.75597 2.76794 2.78095 Alpha virt. eigenvalues -- 2.80009 2.80940 2.81499 2.83525 2.84838 Alpha virt. eigenvalues -- 2.87104 2.90097 2.91182 2.98252 3.03557 Alpha virt. eigenvalues -- 3.12022 3.20650 3.21837 3.23715 3.26805 Alpha virt. eigenvalues -- 3.27677 3.28683 3.29524 3.32910 3.35966 Alpha virt. eigenvalues -- 3.40574 3.41875 3.44031 3.44765 3.47469 Alpha virt. eigenvalues -- 3.49576 3.51091 3.52589 3.54668 3.55491 Alpha virt. eigenvalues -- 3.55904 3.58751 3.60661 3.60841 3.63591 Alpha virt. eigenvalues -- 3.65346 3.65837 3.69878 3.72861 3.73899 Alpha virt. eigenvalues -- 3.80074 3.81834 3.85853 3.90961 3.93703 Alpha virt. eigenvalues -- 4.18948 4.19706 4.21131 4.23230 4.23795 Alpha virt. eigenvalues -- 4.27735 4.31014 4.39644 4.41638 4.42146 Alpha virt. eigenvalues -- 4.46412 5.97271 6.40388 6.43802 6.49437 Alpha virt. eigenvalues -- 9.10150 9.10293 9.23273 9.27063 9.46468 Alpha virt. eigenvalues -- 11.54714 11.66555 11.74038 23.85168 23.89529 Alpha virt. eigenvalues -- 23.96511 23.99509 24.01480 24.04339 66.89339 Alpha virt. eigenvalues -- 141.47494 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.762379 0.238226 0.014117 -0.053172 0.042157 -0.023934 2 Si 0.238226 11.529100 0.297080 -0.062680 -0.042472 0.001686 3 C 0.014117 0.297080 5.732818 0.091765 -0.067149 0.012230 4 C -0.053172 -0.062680 0.091765 5.302768 0.123553 -0.032765 5 C 0.042157 -0.042472 -0.067149 0.123553 5.384228 0.399165 6 H -0.023934 0.001686 0.012230 -0.032765 0.399165 0.608364 7 H -0.082372 0.018741 -0.009837 -0.049884 0.464360 -0.040335 8 H -0.008360 0.014408 -0.070326 0.453507 -0.054669 -0.008706 9 H 0.018831 0.003547 -0.018560 0.396519 -0.042780 -0.000723 10 H -0.015173 -0.006775 0.400635 -0.056395 0.020380 -0.000147 11 H 0.000978 -0.034100 0.383800 -0.018376 0.013602 -0.000184 12 F 0.049042 0.290556 0.017158 -0.008086 -0.025263 -0.000069 13 C -0.029666 0.268039 -0.077778 0.071117 -0.017007 -0.000990 14 C 0.042823 -0.112679 -0.003591 0.004194 -0.016782 -0.000155 15 H -0.001425 -0.002850 -0.000619 -0.000462 -0.000470 0.000001 16 H 0.000504 0.007056 0.000731 0.000306 -0.000076 -0.000000 17 H -0.005060 0.000103 -0.002015 -0.000487 0.001970 0.000007 18 H -0.000526 -0.031417 -0.010928 0.001027 0.001529 0.000008 19 H -0.000889 0.001362 0.007460 -0.006372 -0.001743 0.000031 20 H 0.396725 -0.029262 -0.001255 0.014210 -0.016024 -0.001337 21 H 0.373455 -0.010523 -0.014182 0.013416 -0.035342 -0.012242 7 8 9 10 11 12 1 C -0.082372 -0.008360 0.018831 -0.015173 0.000978 0.049042 2 Si 0.018741 0.014408 0.003547 -0.006775 -0.034100 0.290556 3 C -0.009837 -0.070326 -0.018560 0.400635 0.383800 0.017158 4 C -0.049884 0.453507 0.396519 -0.056395 -0.018376 -0.008086 5 C 0.464360 -0.054669 -0.042780 0.020380 0.013602 -0.025263 6 H -0.040335 -0.008706 -0.000723 -0.000147 -0.000184 -0.000069 7 H 0.588281 0.008012 -0.007779 0.000820 -0.000246 -0.000661 8 H 0.008012 0.604896 -0.040358 0.007622 -0.010843 -0.000154 9 H -0.007779 -0.040358 0.604593 -0.011415 -0.000699 -0.000045 10 H 0.000820 0.007622 -0.011415 0.562707 -0.030042 -0.001521 11 H -0.000246 -0.010843 -0.000699 -0.030042 0.574945 0.000666 12 F -0.000661 -0.000154 -0.000045 -0.001521 0.000666 9.253295 13 C 0.000833 -0.001171 -0.001444 -0.001267 0.001468 -0.023448 14 C -0.000696 -0.000133 0.000347 -0.001727 0.002798 -0.020186 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003296 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000234 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000511 18 H 0.000003 0.000058 -0.000001 0.000029 0.001410 -0.003728 19 H 0.000001 0.000174 0.000022 0.000039 0.000435 0.002366 20 H -0.008474 -0.000139 -0.000177 0.000019 0.000006 -0.002602 21 H 0.007533 0.001022 -0.000135 -0.000138 -0.000178 0.000635 13 14 15 16 17 18 1 C -0.029666 0.042823 -0.001425 0.000504 -0.005060 -0.000526 2 Si 0.268039 -0.112679 -0.002850 0.007056 0.000103 -0.031417 3 C -0.077778 -0.003591 -0.000619 0.000731 -0.002015 -0.010928 4 C 0.071117 0.004194 -0.000462 0.000306 -0.000487 0.001027 5 C -0.017007 -0.016782 -0.000470 -0.000076 0.001970 0.001529 6 H -0.000990 -0.000155 0.000001 -0.000000 0.000007 0.000008 7 H 0.000833 -0.000696 0.000003 -0.000000 0.000006 0.000003 8 H -0.001171 -0.000133 0.000003 -0.000001 0.000010 0.000058 9 H -0.001444 0.000347 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001267 -0.001727 0.000006 0.000004 0.000001 0.000029 11 H 0.001468 0.002798 0.000005 -0.000015 0.000015 0.001410 12 F -0.023448 -0.020186 0.003296 -0.000234 -0.000511 -0.003728 13 C 5.537883 0.072708 -0.069364 -0.028622 -0.045880 0.413312 14 C 0.072708 5.339017 0.445023 0.396157 0.415717 -0.026653 15 H -0.069364 0.445023 0.547959 -0.031145 -0.031770 -0.005088 16 H -0.028622 0.396157 -0.031145 0.586868 -0.032762 -0.007420 17 H -0.045880 0.415717 -0.031770 -0.032762 0.577238 0.007492 18 H 0.413312 -0.026653 -0.005088 -0.007420 0.007492 0.572205 19 H 0.377855 -0.039578 0.007421 -0.007822 -0.005897 -0.035202 20 H -0.004169 0.001981 0.000072 0.000009 -0.000202 -0.000100 21 H 0.009870 -0.003008 0.000087 -0.000101 0.000608 -0.000045 19 20 21 1 C -0.000889 0.396725 0.373455 2 Si 0.001362 -0.029262 -0.010523 3 C 0.007460 -0.001255 -0.014182 4 C -0.006372 0.014210 0.013416 5 C -0.001743 -0.016024 -0.035342 6 H 0.000031 -0.001337 -0.012242 7 H 0.000001 -0.008474 0.007533 8 H 0.000174 -0.000139 0.001022 9 H 0.000022 -0.000177 -0.000135 10 H 0.000039 0.000019 -0.000138 11 H 0.000435 0.000006 -0.000178 12 F 0.002366 -0.002602 0.000635 13 C 0.377855 -0.004169 0.009870 14 C -0.039578 0.001981 -0.003008 15 H 0.007421 0.000072 0.000087 16 H -0.007822 0.000009 -0.000101 17 H -0.005897 -0.000202 0.000608 18 H -0.035202 -0.000100 -0.000045 19 H 0.579596 0.000099 -0.000072 20 H 0.000099 0.561040 -0.031783 21 H -0.000072 -0.031783 0.578022 Mulliken charges: 1 1 C -0.718660 2 Si 1.662854 3 C -0.681555 4 C -0.183702 5 C -0.131166 6 H 0.100095 7 H 0.111691 8 H 0.105148 9 H 0.100256 10 H 0.132337 11 H 0.114556 12 F -0.530507 13 C -0.452278 14 C -0.495579 15 H 0.139315 16 H 0.116564 17 H 0.121417 18 H 0.124034 19 H 0.120714 20 H 0.121361 21 H 0.123102 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.474196 2 Si 1.662854 3 C -0.434662 4 C 0.021703 5 C 0.080621 12 F -0.530507 13 C -0.207529 14 C -0.118283 APT charges: 1 1 C -0.294098 2 Si 1.580993 3 C -0.291242 4 C 0.115304 5 C 0.120482 6 H -0.059459 7 H -0.040051 8 H -0.044981 9 H -0.054325 10 H -0.019877 11 H -0.002796 12 F -0.695600 13 C -0.276691 14 C 0.091109 15 H -0.007618 16 H -0.046742 17 H -0.015206 18 H -0.026063 19 H -0.013833 20 H -0.008576 21 H -0.010730 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313405 2 Si 1.580993 3 C -0.313916 4 C 0.015998 5 C 0.020972 12 F -0.695600 13 C -0.316586 14 C 0.021543 Electronic spatial extent (au): = 1312.7155 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3876 Y= 0.5026 Z= -1.7667 Tot= 1.8773 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2759 YY= -57.9134 ZZ= -60.6587 XY= 0.3436 XZ= -1.9436 YZ= 1.3288 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3401 YY= 0.7026 ZZ= -2.0427 XY= 0.3436 XZ= -1.9436 YZ= 1.3288 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0590 YYY= -6.4759 ZZZ= 4.9956 XYY= 2.1175 XXY= -3.2442 XXZ= 4.4196 XZZ= -1.2284 YZZ= 2.0465 YYZ= 3.1106 XYZ= 2.3775 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.2323 YYYY= -363.3860 ZZZZ= -288.9963 XXXY= -7.4400 XXXZ= 4.0755 YYYX= -6.4006 YYYZ= -8.8793 ZZZX= 2.2514 ZZZY= -3.1400 XXYY= -256.2398 XXZZ= -242.1233 YYZZ= -107.1379 XXYZ= -5.0138 YYXZ= 1.6530 ZZXY= 1.3970 N-N= 4.849480901304D+02 E-N=-2.446244185607D+03 KE= 6.240392848059D+02 Exact polarizability: 108.074 0.779 88.503 -0.636 2.805 80.906 Approx polarizability: 132.848 -0.446 124.766 -0.215 0.456 122.123 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000036436 0.000076248 -0.000207755 2 14 0.000102263 0.000111886 0.000019106 3 6 -0.000176128 -0.000040158 0.000146979 4 6 0.000409390 0.000036071 -0.000422529 5 6 0.000115596 -0.000196639 0.000524934 6 1 0.000119661 0.000001131 -0.000131089 7 1 -0.000180272 0.000063647 0.000000346 8 1 -0.000181333 0.000024335 -0.000053909 9 1 0.000069961 -0.000055975 0.000158897 10 1 -0.000253453 0.000013508 -0.000082422 11 1 0.000123869 -0.000012257 0.000053073 12 9 -0.000015655 -0.000075515 -0.000026394 13 6 -0.000032013 -0.000032991 0.000020866 14 6 -0.000045164 0.000069914 0.000013442 15 1 0.000000839 -0.000023417 -0.000006895 16 1 -0.000012378 -0.000034415 -0.000004893 17 1 0.000043252 0.000019654 0.000012117 18 1 0.000049367 0.000016721 -0.000004849 19 1 -0.000013776 -0.000004113 0.000004256 20 1 0.000139162 -0.000059915 -0.000009080 21 1 -0.000226751 0.000102279 -0.000004202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000524934 RMS 0.000134441 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 21 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9386933766 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= -0.000026 -0.000077 -0.000011 Rot= 1.000000 -0.000004 -0.000007 -0.000005 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) = -626.034851271 A.U. after 7 cycles NFock= 7 Conv=0.43D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.52322929D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.48D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.36D-02 2.39D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.19D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.86D-07 4.56D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.42D-10 1.70D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.28D-13 4.95D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.29D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.50 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. ********************************************************************** Alpha occ. eigenvalues -- -66.10930 -24.64787 -10.17181 -10.17115 -10.16600 Alpha occ. eigenvalues -- -10.16083 -10.15291 -10.15249 -5.27931 -3.64010 Alpha occ. eigenvalues -- -3.63662 -3.63589 -1.16477 -0.80773 -0.76045 Alpha occ. eigenvalues -- -0.71202 -0.65210 -0.62030 -0.57006 -0.51458 Alpha occ. eigenvalues -- -0.47207 -0.46751 -0.44925 -0.44089 -0.43055 Alpha occ. eigenvalues -- -0.41325 -0.40906 -0.39085 -0.37100 -0.36570 Alpha occ. eigenvalues -- -0.35565 -0.35472 -0.34008 -0.33066 -0.28829 Alpha occ. eigenvalues -- -0.28371 Alpha virt. eigenvalues -- -0.00749 0.00507 0.01400 0.01890 0.03327 Alpha virt. eigenvalues -- 0.03657 0.04069 0.05093 0.05547 0.05896 Alpha virt. eigenvalues -- 0.06265 0.07219 0.08216 0.08563 0.08832 Alpha virt. eigenvalues -- 0.09910 0.10347 0.10767 0.11363 0.11570 Alpha virt. eigenvalues -- 0.11923 0.12465 0.12822 0.13474 0.14436 Alpha virt. eigenvalues -- 0.14671 0.15237 0.15687 0.16232 0.16395 Alpha virt. eigenvalues -- 0.17199 0.18168 0.20076 0.20547 0.20810 Alpha virt. eigenvalues -- 0.21165 0.22844 0.22942 0.24355 0.24933 Alpha virt. eigenvalues -- 0.25703 0.26268 0.26755 0.28086 0.29522 Alpha virt. eigenvalues -- 0.30329 0.30500 0.30926 0.32908 0.33441 Alpha virt. eigenvalues -- 0.33981 0.35529 0.36192 0.36939 0.37661 Alpha virt. eigenvalues -- 0.39799 0.41176 0.42058 0.42239 0.43499 Alpha virt. eigenvalues -- 0.44427 0.46197 0.46700 0.47204 0.48909 Alpha virt. eigenvalues -- 0.51210 0.51348 0.52135 0.54730 0.55177 Alpha virt. eigenvalues -- 0.55724 0.57287 0.58143 0.60246 0.61001 Alpha virt. eigenvalues -- 0.62159 0.62988 0.63681 0.63854 0.65071 Alpha virt. eigenvalues -- 0.66344 0.67074 0.67327 0.70559 0.70825 Alpha virt. eigenvalues -- 0.71900 0.72305 0.73422 0.74254 0.75121 Alpha virt. eigenvalues -- 0.75455 0.76412 0.77428 0.80287 0.80910 Alpha virt. eigenvalues -- 0.83234 0.85822 0.86587 0.88240 0.89267 Alpha virt. eigenvalues -- 0.92247 0.94065 0.95552 0.97472 0.98388 Alpha virt. eigenvalues -- 1.04014 1.05356 1.06689 1.08521 1.09044 Alpha virt. eigenvalues -- 1.13125 1.14723 1.15531 1.18228 1.18945 Alpha virt. eigenvalues -- 1.23317 1.23875 1.25455 1.27061 1.28444 Alpha virt. eigenvalues -- 1.29374 1.31075 1.32945 1.35478 1.36868 Alpha virt. eigenvalues -- 1.38143 1.38550 1.39965 1.43549 1.44105 Alpha virt. eigenvalues -- 1.46138 1.47685 1.48676 1.51032 1.52512 Alpha virt. eigenvalues -- 1.57115 1.65101 1.68276 1.69486 1.72967 Alpha virt. eigenvalues -- 1.73767 1.77954 1.80050 1.80543 1.82432 Alpha virt. eigenvalues -- 1.84286 1.86706 1.87289 1.88348 1.89903 Alpha virt. eigenvalues -- 1.91657 1.93554 1.98041 1.99875 2.02093 Alpha virt. eigenvalues -- 2.02923 2.07574 2.09178 2.11981 2.14078 Alpha virt. eigenvalues -- 2.16155 2.18135 2.19677 2.21541 2.22886 Alpha virt. eigenvalues -- 2.23699 2.25761 2.27151 2.28567 2.30693 Alpha virt. eigenvalues -- 2.32576 2.33648 2.35019 2.37578 2.38617 Alpha virt. eigenvalues -- 2.39641 2.42638 2.43691 2.46533 2.47292 Alpha virt. eigenvalues -- 2.51837 2.56416 2.57179 2.60943 2.64468 Alpha virt. eigenvalues -- 2.70417 2.73772 2.75545 2.76769 2.78098 Alpha virt. eigenvalues -- 2.80026 2.80977 2.81555 2.83475 2.84796 Alpha virt. eigenvalues -- 2.87125 2.90118 2.91205 2.98222 3.03605 Alpha virt. eigenvalues -- 3.12029 3.20628 3.21819 3.23708 3.26775 Alpha virt. eigenvalues -- 3.27629 3.28687 3.29431 3.32937 3.35990 Alpha virt. eigenvalues -- 3.40588 3.41838 3.44051 3.44741 3.47417 Alpha virt. eigenvalues -- 3.49564 3.51069 3.52576 3.54719 3.55485 Alpha virt. eigenvalues -- 3.55936 3.58762 3.60680 3.60849 3.63680 Alpha virt. eigenvalues -- 3.65285 3.65869 3.69906 3.72931 3.73961 Alpha virt. eigenvalues -- 3.80103 3.81703 3.85850 3.90919 3.93771 Alpha virt. eigenvalues -- 4.18892 4.19712 4.21146 4.23234 4.23795 Alpha virt. eigenvalues -- 4.27791 4.31120 4.39617 4.41604 4.42280 Alpha virt. eigenvalues -- 4.46351 5.97229 6.40390 6.43808 6.49431 Alpha virt. eigenvalues -- 9.10152 9.10295 9.23270 9.27069 9.46463 Alpha virt. eigenvalues -- 11.54709 11.66562 11.74040 23.85173 23.89537 Alpha virt. eigenvalues -- 23.96527 23.99476 24.01468 24.04335 66.89345 Alpha virt. eigenvalues -- 141.47460 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.760373 0.238906 0.014309 -0.053863 0.043018 -0.023869 2 Si 0.238906 11.529320 0.297836 -0.063989 -0.042579 0.001703 3 C 0.014309 0.297836 5.728416 0.093484 -0.067139 0.012045 4 C -0.053863 -0.063989 0.093484 5.301479 0.125364 -0.032644 5 C 0.043018 -0.042579 -0.067139 0.125364 5.382198 0.399249 6 H -0.023869 0.001703 0.012045 -0.032644 0.399249 0.608058 7 H -0.081774 0.018637 -0.009832 -0.049493 0.463825 -0.040287 8 H -0.008314 0.014324 -0.070155 0.453655 -0.054641 -0.008722 9 H 0.018916 0.003695 -0.019120 0.396334 -0.042730 -0.000695 10 H -0.015229 -0.006509 0.400979 -0.056392 0.020055 -0.000147 11 H 0.001025 -0.034197 0.384058 -0.018648 0.013648 -0.000186 12 F 0.049044 0.290326 0.017381 -0.008140 -0.025245 -0.000069 13 C -0.029952 0.268035 -0.077479 0.071026 -0.017136 -0.000983 14 C 0.042759 -0.112269 -0.003606 0.004022 -0.016646 -0.000149 15 H -0.001438 -0.002862 -0.000615 -0.000456 -0.000466 0.000001 16 H 0.000507 0.007039 0.000724 0.000309 -0.000079 -0.000000 17 H -0.005035 0.000101 -0.002006 -0.000498 0.001969 0.000007 18 H -0.000508 -0.031395 -0.010935 0.001018 0.001553 0.000008 19 H -0.000897 0.001177 0.007491 -0.006272 -0.001783 0.000031 20 H 0.396163 -0.029280 -0.001319 0.014115 -0.015297 -0.001313 21 H 0.373732 -0.010597 -0.014304 0.013460 -0.035199 -0.012199 7 8 9 10 11 12 1 C -0.081774 -0.008314 0.018916 -0.015229 0.001025 0.049044 2 Si 0.018637 0.014324 0.003695 -0.006509 -0.034197 0.290326 3 C -0.009832 -0.070155 -0.019120 0.400979 0.384058 0.017381 4 C -0.049493 0.453655 0.396334 -0.056392 -0.018648 -0.008140 5 C 0.463825 -0.054641 -0.042730 0.020055 0.013648 -0.025245 6 H -0.040287 -0.008722 -0.000695 -0.000147 -0.000186 -0.000069 7 H 0.587968 0.007970 -0.007876 0.000824 -0.000248 -0.000657 8 H 0.007970 0.604701 -0.040366 0.007654 -0.010914 -0.000156 9 H -0.007876 -0.040366 0.605497 -0.011694 -0.000670 -0.000046 10 H 0.000824 0.007654 -0.011694 0.563439 -0.030179 -0.001560 11 H -0.000248 -0.010914 -0.000670 -0.030179 0.575379 0.000672 12 F -0.000657 -0.000156 -0.000046 -0.001560 0.000672 9.253091 13 C 0.000846 -0.001091 -0.001465 -0.001227 0.001427 -0.023384 14 C -0.000694 -0.000125 0.000353 -0.001710 0.002808 -0.020132 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003284 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000234 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000510 18 H 0.000003 0.000058 -0.000001 0.000029 0.001408 -0.003729 19 H 0.000001 0.000169 0.000022 0.000037 0.000431 0.002359 20 H -0.008363 -0.000138 -0.000177 0.000020 0.000007 -0.002596 21 H 0.007474 0.001008 -0.000135 -0.000136 -0.000178 0.000631 13 14 15 16 17 18 1 C -0.029952 0.042759 -0.001438 0.000507 -0.005035 -0.000508 2 Si 0.268035 -0.112269 -0.002862 0.007039 0.000101 -0.031395 3 C -0.077479 -0.003606 -0.000615 0.000724 -0.002006 -0.010935 4 C 0.071026 0.004022 -0.000456 0.000309 -0.000498 0.001018 5 C -0.017136 -0.016646 -0.000466 -0.000079 0.001969 0.001553 6 H -0.000983 -0.000149 0.000001 -0.000000 0.000007 0.000008 7 H 0.000846 -0.000694 0.000003 -0.000000 0.000006 0.000003 8 H -0.001091 -0.000125 0.000003 -0.000001 0.000010 0.000058 9 H -0.001465 0.000353 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001227 -0.001710 0.000006 0.000004 0.000001 0.000029 11 H 0.001427 0.002808 0.000005 -0.000015 0.000015 0.001408 12 F -0.023384 -0.020132 0.003284 -0.000234 -0.000510 -0.003729 13 C 5.537986 0.072605 -0.069259 -0.028729 -0.045885 0.413270 14 C 0.072605 5.339005 0.444960 0.396274 0.415709 -0.026665 15 H -0.069259 0.444960 0.547920 -0.031141 -0.031768 -0.005085 16 H -0.028729 0.396274 -0.031141 0.586864 -0.032767 -0.007427 17 H -0.045885 0.415709 -0.031768 -0.032767 0.577217 0.007491 18 H 0.413270 -0.026665 -0.005085 -0.007427 0.007491 0.572197 19 H 0.378041 -0.039586 0.007416 -0.007831 -0.005895 -0.035209 20 H -0.004165 0.001971 0.000073 0.000009 -0.000206 -0.000101 21 H 0.009849 -0.002948 0.000087 -0.000101 0.000599 -0.000046 19 20 21 1 C -0.000897 0.396163 0.373732 2 Si 0.001177 -0.029280 -0.010597 3 C 0.007491 -0.001319 -0.014304 4 C -0.006272 0.014115 0.013460 5 C -0.001783 -0.015297 -0.035199 6 H 0.000031 -0.001313 -0.012199 7 H 0.000001 -0.008363 0.007474 8 H 0.000169 -0.000138 0.001008 9 H 0.000022 -0.000177 -0.000135 10 H 0.000037 0.000020 -0.000136 11 H 0.000431 0.000007 -0.000178 12 F 0.002359 -0.002596 0.000631 13 C 0.378041 -0.004165 0.009849 14 C -0.039586 0.001971 -0.002948 15 H 0.007416 0.000073 0.000087 16 H -0.007831 0.000009 -0.000101 17 H -0.005895 -0.000206 0.000599 18 H -0.035209 -0.000101 -0.000046 19 H 0.579544 0.000100 -0.000068 20 H 0.000100 0.560743 -0.031747 21 H -0.000068 -0.031747 0.577694 Mulliken charges: 1 1 C -0.717872 2 Si 1.662577 3 C -0.680213 4 C -0.183873 5 C -0.131940 6 H 0.100158 7 H 0.111666 8 H 0.105070 9 H 0.100157 10 H 0.131734 11 H 0.114352 12 F -0.530331 13 C -0.452333 14 C -0.495935 15 H 0.139330 16 H 0.116595 17 H 0.121445 18 H 0.124066 19 H 0.120722 20 H 0.121503 21 H 0.123121 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473247 2 Si 1.662577 3 C -0.434127 4 C 0.021355 5 C 0.079884 12 F -0.530331 13 C -0.207545 14 C -0.118565 APT charges: 1 1 C -0.294517 2 Si 1.581131 3 C -0.290781 4 C 0.115127 5 C 0.120603 6 H -0.059323 7 H -0.039920 8 H -0.044873 9 H -0.054756 10 H -0.019899 11 H -0.002947 12 F -0.695642 13 C -0.276833 14 C 0.091126 15 H -0.007612 16 H -0.046736 17 H -0.015196 18 H -0.026090 19 H -0.013765 20 H -0.008637 21 H -0.010458 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313612 2 Si 1.581131 3 C -0.313627 4 C 0.015497 5 C 0.021360 12 F -0.695642 13 C -0.316688 14 C 0.021582 Electronic spatial extent (au): = 1312.7554 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3871 Y= 0.5030 Z= -1.7676 Tot= 1.8781 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2676 YY= -57.9196 ZZ= -60.6554 XY= 0.3573 XZ= -1.9453 YZ= 1.3262 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3466 YY= 0.6946 ZZ= -2.0412 XY= 0.3573 XZ= -1.9453 YZ= 1.3262 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0849 YYY= -6.4893 ZZZ= 4.9793 XYY= 2.1120 XXY= -3.2663 XXZ= 4.4526 XZZ= -1.2241 YZZ= 2.0540 YYZ= 3.0894 XYZ= 2.4010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.5197 YYYY= -363.4003 ZZZZ= -288.9517 XXXY= -7.5107 XXXZ= 3.9243 YYYX= -6.3930 YYYZ= -8.9247 ZZZX= 2.2928 ZZZY= -3.1512 XXYY= -256.1752 XXZZ= -242.1098 YYZZ= -107.1509 XXYZ= -5.0700 YYXZ= 1.6963 ZZXY= 1.3675 N-N= 4.849386933766D+02 E-N=-2.446226483294D+03 KE= 6.240393170480D+02 Exact polarizability: 108.090 0.805 88.496 -0.635 2.810 80.900 Approx polarizability: 132.872 -0.400 124.755 -0.211 0.468 122.102 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000541418 -0.000039365 -0.000061876 2 14 -0.000118994 -0.000228862 -0.000019339 3 6 0.000451380 -0.000273404 0.000089585 4 6 -0.000816111 0.000273205 -0.000179033 5 6 0.000890780 -0.000133719 0.000141272 6 1 0.000202578 0.000068022 -0.000045677 7 1 -0.000002826 0.000098378 0.000017598 8 1 0.000030985 0.000086356 0.000020964 9 1 -0.000117169 0.000138284 -0.000088901 10 1 0.000140213 -0.000012095 0.000057067 11 1 0.000172936 -0.000049946 0.000063816 12 9 0.000012128 0.000002419 -0.000020799 13 6 0.000029832 -0.000048131 0.000036711 14 6 -0.000040961 0.000060612 -0.000040246 15 1 -0.000019037 -0.000034019 -0.000007167 16 1 0.000002485 -0.000024463 0.000008697 17 1 0.000037736 0.000017090 0.000020639 18 1 0.000058365 0.000016626 -0.000014494 19 1 -0.000033834 -0.000011666 0.000010419 20 1 -0.000188499 0.000038415 0.000001865 21 1 -0.000150568 0.000056263 0.000008900 ------------------------------------------------------------------- Cartesian Forces: Max 0.000890780 RMS 0.000199508 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 22 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9385783616 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= 0.000026 0.000077 0.000011 Rot= 1.000000 0.000004 0.000007 0.000005 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) = -626.034851265 A.U. after 7 cycles NFock= 7 Conv=0.42D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.50970755D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.47D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.38D-02 2.40D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.18D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.87D-07 4.57D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.43D-10 1.70D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.27D-13 4.90D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.28D-16 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.50 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. ********************************************************************** Alpha occ. eigenvalues -- -66.10930 -24.64787 -10.17214 -10.17084 -10.16596 Alpha occ. eigenvalues -- -10.16080 -10.15271 -10.15269 -5.27931 -3.64010 Alpha occ. eigenvalues -- -3.63662 -3.63589 -1.16478 -0.80775 -0.76042 Alpha occ. eigenvalues -- -0.71205 -0.65210 -0.62024 -0.57007 -0.51462 Alpha occ. eigenvalues -- -0.47206 -0.46752 -0.44923 -0.44091 -0.43049 Alpha occ. eigenvalues -- -0.41334 -0.40902 -0.39089 -0.37101 -0.36559 Alpha occ. eigenvalues -- -0.35561 -0.35474 -0.34009 -0.33071 -0.28826 Alpha occ. eigenvalues -- -0.28373 Alpha virt. eigenvalues -- -0.00749 0.00511 0.01394 0.01890 0.03324 Alpha virt. eigenvalues -- 0.03656 0.04075 0.05094 0.05549 0.05893 Alpha virt. eigenvalues -- 0.06267 0.07217 0.08213 0.08564 0.08834 Alpha virt. eigenvalues -- 0.09913 0.10346 0.10755 0.11362 0.11569 Alpha virt. eigenvalues -- 0.11924 0.12472 0.12824 0.13471 0.14440 Alpha virt. eigenvalues -- 0.14673 0.15242 0.15684 0.16231 0.16394 Alpha virt. eigenvalues -- 0.17196 0.18167 0.20084 0.20547 0.20801 Alpha virt. eigenvalues -- 0.21156 0.22867 0.22941 0.24346 0.24929 Alpha virt. eigenvalues -- 0.25713 0.26256 0.26763 0.28075 0.29525 Alpha virt. eigenvalues -- 0.30314 0.30527 0.30931 0.32889 0.33465 Alpha virt. eigenvalues -- 0.33957 0.35524 0.36191 0.36945 0.37655 Alpha virt. eigenvalues -- 0.39794 0.41178 0.42064 0.42230 0.43503 Alpha virt. eigenvalues -- 0.44424 0.46180 0.46719 0.47227 0.48898 Alpha virt. eigenvalues -- 0.51195 0.51343 0.52129 0.54711 0.55201 Alpha virt. eigenvalues -- 0.55726 0.57304 0.58158 0.60234 0.60981 Alpha virt. eigenvalues -- 0.62147 0.63006 0.63685 0.63867 0.65075 Alpha virt. eigenvalues -- 0.66343 0.67078 0.67314 0.70540 0.70871 Alpha virt. eigenvalues -- 0.71901 0.72290 0.73407 0.74232 0.75114 Alpha virt. eigenvalues -- 0.75431 0.76402 0.77462 0.80240 0.80955 Alpha virt. eigenvalues -- 0.83208 0.85863 0.86588 0.88218 0.89278 Alpha virt. eigenvalues -- 0.92236 0.94078 0.95517 0.97458 0.98460 Alpha virt. eigenvalues -- 1.04004 1.05322 1.06645 1.08607 1.09038 Alpha virt. eigenvalues -- 1.13123 1.14714 1.15524 1.18228 1.18954 Alpha virt. eigenvalues -- 1.23319 1.23909 1.25438 1.27061 1.28438 Alpha virt. eigenvalues -- 1.29361 1.31079 1.32948 1.35474 1.36884 Alpha virt. eigenvalues -- 1.38135 1.38600 1.39950 1.43564 1.44060 Alpha virt. eigenvalues -- 1.46128 1.47684 1.48678 1.51038 1.52505 Alpha virt. eigenvalues -- 1.57134 1.65120 1.68308 1.69479 1.72960 Alpha virt. eigenvalues -- 1.73797 1.77950 1.79998 1.80536 1.82424 Alpha virt. eigenvalues -- 1.84295 1.86668 1.87269 1.88393 1.89855 Alpha virt. eigenvalues -- 1.91708 1.93571 1.98006 1.99893 2.02042 Alpha virt. eigenvalues -- 2.02891 2.07631 2.09237 2.12024 2.14086 Alpha virt. eigenvalues -- 2.16142 2.18071 2.19690 2.21556 2.22817 Alpha virt. eigenvalues -- 2.23688 2.25741 2.27144 2.28590 2.30692 Alpha virt. eigenvalues -- 2.32584 2.33641 2.34999 2.37582 2.38649 Alpha virt. eigenvalues -- 2.39564 2.42749 2.43709 2.46481 2.47306 Alpha virt. eigenvalues -- 2.51783 2.56409 2.57212 2.60854 2.64469 Alpha virt. eigenvalues -- 2.70410 2.73816 2.75545 2.76783 2.78117 Alpha virt. eigenvalues -- 2.79999 2.80916 2.81529 2.83489 2.84868 Alpha virt. eigenvalues -- 2.87101 2.90122 2.91215 2.98227 3.03596 Alpha virt. eigenvalues -- 3.12031 3.20658 3.21795 3.23706 3.26785 Alpha virt. eigenvalues -- 3.27641 3.28655 3.29485 3.32891 3.35953 Alpha virt. eigenvalues -- 3.40595 3.41931 3.43989 3.44720 3.47403 Alpha virt. eigenvalues -- 3.49568 3.51089 3.52628 3.54719 3.55469 Alpha virt. eigenvalues -- 3.55896 3.58793 3.60679 3.60857 3.63529 Alpha virt. eigenvalues -- 3.65413 3.65857 3.69933 3.72951 3.73967 Alpha virt. eigenvalues -- 3.80068 3.81762 3.85885 3.90935 3.93721 Alpha virt. eigenvalues -- 4.18911 4.19713 4.21142 4.23242 4.23797 Alpha virt. eigenvalues -- 4.27817 4.31070 4.39687 4.41635 4.42169 Alpha virt. eigenvalues -- 4.46410 5.97226 6.40391 6.43805 6.49439 Alpha virt. eigenvalues -- 9.10151 9.10298 9.23270 9.27069 9.46470 Alpha virt. eigenvalues -- 11.54717 11.66557 11.74041 23.85191 23.89529 Alpha virt. eigenvalues -- 23.96528 23.99480 24.01477 24.04313 66.89343 Alpha virt. eigenvalues -- 141.47461 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.761904 0.238564 0.014025 -0.053569 0.041453 -0.024526 2 Si 0.238564 11.529248 0.297604 -0.062552 -0.043064 0.001773 3 C 0.014025 0.297604 5.730802 0.092109 -0.066833 0.012272 4 C -0.053569 -0.062552 0.092109 5.300727 0.125328 -0.032584 5 C 0.041453 -0.043064 -0.066833 0.125328 5.384145 0.399046 6 H -0.024526 0.001773 0.012272 -0.032584 0.399046 0.609223 7 H -0.081731 0.018608 -0.009801 -0.049582 0.463912 -0.040330 8 H -0.008159 0.014297 -0.069895 0.453140 -0.054454 -0.008817 9 H 0.018634 0.003640 -0.018643 0.396489 -0.042511 -0.000702 10 H -0.015260 -0.006671 0.400641 -0.056175 0.020361 -0.000147 11 H 0.000884 -0.034230 0.383333 -0.017854 0.013556 -0.000185 12 F 0.049444 0.290610 0.017226 -0.008237 -0.025497 -0.000070 13 C -0.030159 0.267942 -0.077330 0.071020 -0.017117 -0.001013 14 C 0.043304 -0.113224 -0.003855 0.004228 -0.016905 -0.000155 15 H -0.001453 -0.002841 -0.000627 -0.000460 -0.000469 0.000001 16 H 0.000491 0.007090 0.000733 0.000304 -0.000074 -0.000000 17 H -0.005008 0.000126 -0.001997 -0.000480 0.001956 0.000007 18 H -0.000486 -0.031463 -0.010907 0.001049 0.001503 0.000008 19 H -0.000899 0.001502 0.007503 -0.006393 -0.001754 0.000031 20 H 0.396755 -0.029313 -0.001249 0.014191 -0.016032 -0.001324 21 H 0.374269 -0.010399 -0.014283 0.013292 -0.035697 -0.012540 7 8 9 10 11 12 1 C -0.081731 -0.008159 0.018634 -0.015260 0.000884 0.049444 2 Si 0.018608 0.014297 0.003640 -0.006671 -0.034230 0.290610 3 C -0.009801 -0.069895 -0.018643 0.400641 0.383333 0.017226 4 C -0.049582 0.453140 0.396489 -0.056175 -0.017854 -0.008237 5 C 0.463912 -0.054454 -0.042511 0.020361 0.013556 -0.025497 6 H -0.040330 -0.008817 -0.000702 -0.000147 -0.000185 -0.000070 7 H 0.588062 0.007963 -0.007792 0.000804 -0.000244 -0.000645 8 H 0.007963 0.604544 -0.040297 0.007573 -0.010698 -0.000153 9 H -0.007792 -0.040297 0.604403 -0.011387 -0.000668 -0.000045 10 H 0.000804 0.007573 -0.011387 0.562646 -0.029999 -0.001533 11 H -0.000244 -0.010698 -0.000668 -0.029999 0.574863 0.000666 12 F -0.000645 -0.000153 -0.000045 -0.001533 0.000666 9.253313 13 C 0.000833 -0.001165 -0.001441 -0.001292 0.001508 -0.023621 14 C -0.000691 -0.000119 0.000343 -0.001718 0.002839 -0.020241 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003310 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000234 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000506 18 H 0.000003 0.000057 -0.000001 0.000029 0.001409 -0.003716 19 H 0.000000 0.000173 0.000022 0.000038 0.000435 0.002373 20 H -0.008539 -0.000141 -0.000179 0.000020 0.000007 -0.002604 21 H 0.007551 0.001017 -0.000133 -0.000136 -0.000175 0.000629 13 14 15 16 17 18 1 C -0.030159 0.043304 -0.001453 0.000491 -0.005008 -0.000486 2 Si 0.267942 -0.113224 -0.002841 0.007090 0.000126 -0.031463 3 C -0.077330 -0.003855 -0.000627 0.000733 -0.001997 -0.010907 4 C 0.071020 0.004228 -0.000460 0.000304 -0.000480 0.001049 5 C -0.017117 -0.016905 -0.000469 -0.000074 0.001956 0.001503 6 H -0.001013 -0.000155 0.000001 -0.000000 0.000007 0.000008 7 H 0.000833 -0.000691 0.000003 -0.000000 0.000006 0.000003 8 H -0.001165 -0.000119 0.000003 -0.000001 0.000010 0.000057 9 H -0.001441 0.000343 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001292 -0.001718 0.000006 0.000004 0.000001 0.000029 11 H 0.001508 0.002839 0.000005 -0.000015 0.000015 0.001409 12 F -0.023621 -0.020241 0.003310 -0.000234 -0.000506 -0.003716 13 C 5.537828 0.072976 -0.069394 -0.028816 -0.045695 0.413542 14 C 0.072976 5.339841 0.444961 0.396283 0.415569 -0.026871 15 H -0.069394 0.444961 0.548025 -0.031169 -0.031754 -0.005105 16 H -0.028816 0.396283 -0.031169 0.586940 -0.032736 -0.007449 17 H -0.045695 0.415569 -0.031754 -0.032736 0.577064 0.007486 18 H 0.413542 -0.026871 -0.005105 -0.007449 0.007486 0.572300 19 H 0.377757 -0.039680 0.007431 -0.007818 -0.005872 -0.035218 20 H -0.004182 0.001971 0.000072 0.000009 -0.000200 -0.000099 21 H 0.009795 -0.002881 0.000086 -0.000100 0.000588 -0.000047 19 20 21 1 C -0.000899 0.396755 0.374269 2 Si 0.001502 -0.029313 -0.010399 3 C 0.007503 -0.001249 -0.014283 4 C -0.006393 0.014191 0.013292 5 C -0.001754 -0.016032 -0.035697 6 H 0.000031 -0.001324 -0.012540 7 H 0.000000 -0.008539 0.007551 8 H 0.000173 -0.000141 0.001017 9 H 0.000022 -0.000179 -0.000133 10 H 0.000038 0.000020 -0.000136 11 H 0.000435 0.000007 -0.000175 12 F 0.002373 -0.002604 0.000629 13 C 0.377757 -0.004182 0.009795 14 C -0.039680 0.001971 -0.002881 15 H 0.007431 0.000072 0.000086 16 H -0.007818 0.000009 -0.000100 17 H -0.005872 -0.000200 0.000588 18 H -0.035218 -0.000099 -0.000047 19 H 0.579709 0.000100 -0.000065 20 H 0.000100 0.561371 -0.031884 21 H -0.000065 -0.031884 0.578270 Mulliken charges: 1 1 C -0.718477 2 Si 1.662753 3 C -0.680828 4 C -0.183992 5 C -0.130853 6 H 0.100032 7 H 0.111609 8 H 0.105122 9 H 0.100270 10 H 0.132194 11 H 0.114548 12 F -0.530468 13 C -0.451977 14 C -0.495976 15 H 0.139367 16 H 0.116559 17 H 0.121421 18 H 0.123976 19 H 0.120626 20 H 0.121250 21 H 0.122843 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.474383 2 Si 1.662753 3 C -0.434086 4 C 0.021399 5 C 0.080789 12 F -0.530468 13 C -0.207375 14 C -0.118629 APT charges: 1 1 C -0.293826 2 Si 1.581185 3 C -0.291591 4 C 0.115404 5 C 0.120324 6 H -0.059901 7 H -0.039933 8 H -0.044833 9 H -0.054209 10 H -0.019653 11 H -0.002884 12 F -0.695657 13 C -0.276794 14 C 0.091150 15 H -0.007662 16 H -0.046768 17 H -0.015145 18 H -0.026044 19 H -0.013909 20 H -0.008689 21 H -0.010567 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313082 2 Si 1.581185 3 C -0.314128 4 C 0.016363 5 C 0.020491 12 F -0.695657 13 C -0.316748 14 C 0.021576 Electronic spatial extent (au): = 1312.7510 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3883 Y= 0.5057 Z= -1.7662 Tot= 1.8778 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2804 YY= -57.9057 ZZ= -60.6575 XY= 0.3326 XZ= -1.9462 YZ= 1.3227 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3342 YY= 0.7088 ZZ= -2.0430 XY= 0.3326 XZ= -1.9462 YZ= 1.3227 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0930 YYY= -6.4457 ZZZ= 5.0063 XYY= 2.1287 XXY= -3.2746 XXZ= 4.4319 XZZ= -1.2449 YZZ= 2.0615 YYZ= 3.1016 XYZ= 2.4096 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.3347 YYYY= -363.3790 ZZZZ= -289.0027 XXXY= -7.2849 XXXZ= 4.0074 YYYX= -6.3561 YYYZ= -8.9094 ZZZX= 2.2459 ZZZY= -3.1374 XXYY= -256.3065 XXZZ= -242.0847 YYZZ= -107.1607 XXYZ= -5.0444 YYXZ= 1.6446 ZZXY= 1.3489 N-N= 4.849385783616D+02 E-N=-2.446226629717D+03 KE= 6.240395576659D+02 Exact polarizability: 108.062 0.754 88.524 -0.631 2.802 80.900 Approx polarizability: 132.824 -0.492 124.800 -0.208 0.454 122.103 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000549338 0.000043081 0.000063590 2 14 0.000119730 0.000228613 0.000019262 3 6 -0.000445905 0.000265981 -0.000090015 4 6 0.000809731 -0.000268124 0.000175672 5 6 -0.000901134 0.000130985 -0.000140766 6 1 -0.000202860 -0.000071526 0.000046977 7 1 0.000002911 -0.000099366 -0.000019502 8 1 -0.000031065 -0.000086786 -0.000019865 9 1 0.000118775 -0.000137533 0.000087464 10 1 -0.000138762 0.000011794 -0.000059297 11 1 -0.000172143 0.000051234 -0.000063538 12 9 -0.000012201 -0.000003394 0.000020394 13 6 -0.000029488 0.000048822 -0.000036866 14 6 0.000040922 -0.000059205 0.000041146 15 1 0.000018756 0.000034773 0.000007716 16 1 -0.000002580 0.000026367 -0.000007715 17 1 -0.000038145 -0.000016250 -0.000019214 18 1 -0.000057822 -0.000015058 0.000014022 19 1 0.000034248 0.000013110 -0.000010134 20 1 0.000187570 -0.000040403 -0.000002495 21 1 0.000150122 -0.000057116 -0.000006837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000901134 RMS 0.000199669 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 22 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9221684127 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= -0.000047 -0.000037 0.000056 Rot= 1.000000 -0.000010 0.000007 0.000002 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) = -626.034851022 A.U. after 7 cycles NFock= 7 Conv=0.56D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51566137D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.47D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.89D+00 2.41D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.37D-02 2.41D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.20D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.86D-07 4.57D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.42D-10 1.71D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.27D-13 4.88D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.27D-16 1.83D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.51 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. ********************************************************************** Alpha occ. eigenvalues -- -66.10927 -24.64771 -10.17199 -10.17102 -10.16617 Alpha occ. eigenvalues -- -10.16095 -10.15284 -10.15261 -5.27928 -3.64008 Alpha occ. eigenvalues -- -3.63659 -3.63586 -1.16456 -0.80778 -0.76011 Alpha occ. eigenvalues -- -0.71207 -0.65217 -0.62049 -0.57009 -0.51447 Alpha occ. eigenvalues -- -0.47207 -0.46749 -0.44913 -0.44076 -0.43049 Alpha occ. eigenvalues -- -0.41321 -0.40887 -0.39082 -0.37102 -0.36566 Alpha occ. eigenvalues -- -0.35574 -0.35478 -0.34010 -0.33071 -0.28839 Alpha occ. eigenvalues -- -0.28373 Alpha virt. eigenvalues -- -0.00750 0.00510 0.01395 0.01891 0.03324 Alpha virt. eigenvalues -- 0.03655 0.04073 0.05096 0.05549 0.05894 Alpha virt. eigenvalues -- 0.06268 0.07217 0.08214 0.08565 0.08834 Alpha virt. eigenvalues -- 0.09909 0.10344 0.10766 0.11355 0.11561 Alpha virt. eigenvalues -- 0.11921 0.12469 0.12823 0.13465 0.14438 Alpha virt. eigenvalues -- 0.14674 0.15243 0.15687 0.16227 0.16397 Alpha virt. eigenvalues -- 0.17192 0.18165 0.20079 0.20558 0.20802 Alpha virt. eigenvalues -- 0.21155 0.22849 0.22930 0.24348 0.24919 Alpha virt. eigenvalues -- 0.25702 0.26260 0.26747 0.28082 0.29522 Alpha virt. eigenvalues -- 0.30324 0.30511 0.30910 0.32900 0.33466 Alpha virt. eigenvalues -- 0.33973 0.35515 0.36188 0.36948 0.37663 Alpha virt. eigenvalues -- 0.39797 0.41175 0.42054 0.42232 0.43496 Alpha virt. eigenvalues -- 0.44437 0.46183 0.46696 0.47214 0.48902 Alpha virt. eigenvalues -- 0.51182 0.51325 0.52134 0.54728 0.55174 Alpha virt. eigenvalues -- 0.55714 0.57298 0.58157 0.60236 0.60989 Alpha virt. eigenvalues -- 0.62139 0.63023 0.63676 0.63861 0.65059 Alpha virt. eigenvalues -- 0.66344 0.67075 0.67310 0.70559 0.70844 Alpha virt. eigenvalues -- 0.71905 0.72298 0.73408 0.74256 0.75107 Alpha virt. eigenvalues -- 0.75422 0.76419 0.77443 0.80254 0.80951 Alpha virt. eigenvalues -- 0.83224 0.85870 0.86582 0.88227 0.89265 Alpha virt. eigenvalues -- 0.92230 0.94076 0.95540 0.97438 0.98396 Alpha virt. eigenvalues -- 1.03999 1.05331 1.06656 1.08550 1.09034 Alpha virt. eigenvalues -- 1.13114 1.14699 1.15522 1.18218 1.18957 Alpha virt. eigenvalues -- 1.23298 1.23892 1.25461 1.27042 1.28432 Alpha virt. eigenvalues -- 1.29376 1.31043 1.32935 1.35470 1.36883 Alpha virt. eigenvalues -- 1.38139 1.38563 1.39961 1.43561 1.44080 Alpha virt. eigenvalues -- 1.46124 1.47678 1.48683 1.51056 1.52519 Alpha virt. eigenvalues -- 1.57130 1.65099 1.68292 1.69474 1.72847 Alpha virt. eigenvalues -- 1.73784 1.78007 1.80030 1.80542 1.82417 Alpha virt. eigenvalues -- 1.84320 1.86682 1.87286 1.88381 1.89878 Alpha virt. eigenvalues -- 1.91645 1.93570 1.98075 1.99817 2.02048 Alpha virt. eigenvalues -- 2.02920 2.07594 2.09201 2.12060 2.14091 Alpha virt. eigenvalues -- 2.16142 2.18096 2.19670 2.21540 2.22829 Alpha virt. eigenvalues -- 2.23689 2.25752 2.27148 2.28587 2.30692 Alpha virt. eigenvalues -- 2.32530 2.33665 2.35006 2.37560 2.38621 Alpha virt. eigenvalues -- 2.39595 2.42682 2.43701 2.46514 2.47303 Alpha virt. eigenvalues -- 2.51832 2.56408 2.57196 2.60860 2.64452 Alpha virt. eigenvalues -- 2.70433 2.73794 2.75525 2.76762 2.78126 Alpha virt. eigenvalues -- 2.80014 2.80895 2.81570 2.83444 2.84824 Alpha virt. eigenvalues -- 2.87081 2.90112 2.91180 2.98214 3.03595 Alpha virt. eigenvalues -- 3.11979 3.20612 3.21807 3.23562 3.26765 Alpha virt. eigenvalues -- 3.27605 3.28544 3.29456 3.32953 3.35989 Alpha virt. eigenvalues -- 3.40569 3.41914 3.44083 3.44757 3.47403 Alpha virt. eigenvalues -- 3.49564 3.51097 3.52512 3.54712 3.55452 Alpha virt. eigenvalues -- 3.55905 3.58768 3.60680 3.60850 3.63607 Alpha virt. eigenvalues -- 3.65340 3.65856 3.69942 3.72949 3.73955 Alpha virt. eigenvalues -- 3.80078 3.81733 3.85833 3.90918 3.93726 Alpha virt. eigenvalues -- 4.18886 4.19668 4.21115 4.23226 4.23806 Alpha virt. eigenvalues -- 4.27796 4.31093 4.39498 4.41363 4.42210 Alpha virt. eigenvalues -- 4.46368 5.97243 6.40403 6.43823 6.49455 Alpha virt. eigenvalues -- 9.10163 9.10307 9.23284 9.27071 9.46449 Alpha virt. eigenvalues -- 11.54715 11.66522 11.74031 23.85181 23.89410 Alpha virt. eigenvalues -- 23.96519 23.99483 24.01499 24.04333 66.89348 Alpha virt. eigenvalues -- 141.47474 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.761175 0.238785 0.014495 -0.053606 0.041515 -0.024186 2 Si 0.238785 11.529803 0.297533 -0.063242 -0.042629 0.001744 3 C 0.014495 0.297533 5.730373 0.092999 -0.067405 0.012170 4 C -0.053606 -0.063242 0.092999 5.300542 0.125380 -0.032640 5 C 0.041515 -0.042629 -0.067405 0.125380 5.384124 0.399196 6 H -0.024186 0.001744 0.012170 -0.032640 0.399196 0.608573 7 H -0.081724 0.018610 -0.009888 -0.049473 0.463827 -0.040314 8 H -0.008207 0.014252 -0.070083 0.453496 -0.054563 -0.008749 9 H 0.018813 0.003668 -0.018835 0.396389 -0.042706 -0.000698 10 H -0.015239 -0.006651 0.400724 -0.056141 0.020236 -0.000147 11 H 0.000945 -0.034150 0.383738 -0.018400 0.013621 -0.000186 12 F 0.049309 0.290676 0.017322 -0.008142 -0.025500 -0.000069 13 C -0.029929 0.268602 -0.077442 0.070925 -0.017210 -0.001002 14 C 0.043137 -0.113505 -0.003816 0.004166 -0.016831 -0.000153 15 H -0.001463 -0.002855 -0.000640 -0.000452 -0.000480 0.000001 16 H 0.000494 0.007058 0.000729 0.000303 -0.000073 -0.000000 17 H -0.005024 0.000301 -0.001968 -0.000505 0.001975 0.000007 18 H -0.000495 -0.031595 -0.010940 0.001042 0.001536 0.000008 19 H -0.000882 0.001552 0.007573 -0.006413 -0.001834 0.000032 20 H 0.396336 -0.029308 -0.001271 0.014117 -0.015452 -0.001320 21 H 0.374172 -0.010578 -0.014377 0.013466 -0.035618 -0.012369 7 8 9 10 11 12 1 C -0.081724 -0.008207 0.018813 -0.015239 0.000945 0.049309 2 Si 0.018610 0.014252 0.003668 -0.006651 -0.034150 0.290676 3 C -0.009888 -0.070083 -0.018835 0.400724 0.383738 0.017322 4 C -0.049473 0.453496 0.396389 -0.056141 -0.018400 -0.008142 5 C 0.463827 -0.054563 -0.042706 0.020236 0.013621 -0.025500 6 H -0.040314 -0.008749 -0.000698 -0.000147 -0.000186 -0.000069 7 H 0.588009 0.007967 -0.007853 0.000812 -0.000246 -0.000648 8 H 0.007967 0.604614 -0.040328 0.007610 -0.010836 -0.000155 9 H -0.007853 -0.040328 0.604974 -0.011530 -0.000668 -0.000045 10 H 0.000812 0.007610 -0.011530 0.562917 -0.030072 -0.001547 11 H -0.000246 -0.010836 -0.000668 -0.030072 0.575153 0.000670 12 F -0.000648 -0.000155 -0.000045 -0.001547 0.000670 9.253353 13 C 0.000844 -0.001098 -0.001455 -0.001237 0.001441 -0.023840 14 C -0.000689 -0.000126 0.000347 -0.001718 0.002825 -0.020310 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003333 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000231 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000505 18 H 0.000003 0.000057 -0.000001 0.000030 0.001408 -0.003708 19 H 0.000001 0.000171 0.000022 0.000038 0.000439 0.002387 20 H -0.008425 -0.000139 -0.000178 0.000020 0.000007 -0.002602 21 H 0.007515 0.001009 -0.000135 -0.000136 -0.000177 0.000632 13 14 15 16 17 18 1 C -0.029929 0.043137 -0.001463 0.000494 -0.005024 -0.000495 2 Si 0.268602 -0.113505 -0.002855 0.007058 0.000301 -0.031595 3 C -0.077442 -0.003816 -0.000640 0.000729 -0.001968 -0.010940 4 C 0.070925 0.004166 -0.000452 0.000303 -0.000505 0.001042 5 C -0.017210 -0.016831 -0.000480 -0.000073 0.001975 0.001536 6 H -0.001002 -0.000153 0.000001 -0.000000 0.000007 0.000008 7 H 0.000844 -0.000689 0.000003 -0.000000 0.000006 0.000003 8 H -0.001098 -0.000126 0.000003 -0.000001 0.000010 0.000057 9 H -0.001455 0.000347 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001237 -0.001718 0.000006 0.000004 0.000001 0.000030 11 H 0.001441 0.002825 0.000005 -0.000015 0.000015 0.001408 12 F -0.023840 -0.020310 0.003333 -0.000231 -0.000505 -0.003708 13 C 5.536132 0.074440 -0.069728 -0.028301 -0.045525 0.413498 14 C 0.074440 5.338319 0.445175 0.395973 0.415344 -0.026484 15 H -0.069728 0.445175 0.547955 -0.031157 -0.031754 -0.005085 16 H -0.028301 0.395973 -0.031157 0.586375 -0.032645 -0.007359 17 H -0.045525 0.415344 -0.031754 -0.032645 0.576858 0.007423 18 H 0.413498 -0.026484 -0.005085 -0.007359 0.007423 0.571829 19 H 0.376989 -0.039167 0.007406 -0.007697 -0.005805 -0.035165 20 H -0.004158 0.001937 0.000073 0.000008 -0.000201 -0.000100 21 H 0.009828 -0.002859 0.000086 -0.000099 0.000583 -0.000047 19 20 21 1 C -0.000882 0.396336 0.374172 2 Si 0.001552 -0.029308 -0.010578 3 C 0.007573 -0.001271 -0.014377 4 C -0.006413 0.014117 0.013466 5 C -0.001834 -0.015452 -0.035618 6 H 0.000032 -0.001320 -0.012369 7 H 0.000001 -0.008425 0.007515 8 H 0.000171 -0.000139 0.001009 9 H 0.000022 -0.000178 -0.000135 10 H 0.000038 0.000020 -0.000136 11 H 0.000439 0.000007 -0.000177 12 F 0.002387 -0.002602 0.000632 13 C 0.376989 -0.004158 0.009828 14 C -0.039167 0.001937 -0.002859 15 H 0.007406 0.000073 0.000086 16 H -0.007697 0.000008 -0.000099 17 H -0.005805 -0.000201 0.000583 18 H -0.035165 -0.000100 -0.000047 19 H 0.579593 0.000101 -0.000067 20 H 0.000101 0.560947 -0.031809 21 H -0.000067 -0.031809 0.577907 Mulliken charges: 1 1 C -0.718422 2 Si 1.661929 3 C -0.680990 4 C -0.183812 5 C -0.131108 6 H 0.100102 7 H 0.111666 8 H 0.105097 9 H 0.100220 10 H 0.132020 11 H 0.114484 12 F -0.530381 13 C -0.451774 14 C -0.496005 15 H 0.139566 16 H 0.116635 17 H 0.121410 18 H 0.124145 19 H 0.120727 20 H 0.121416 21 H 0.123074 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473931 2 Si 1.661929 3 C -0.434485 4 C 0.021505 5 C 0.080660 12 F -0.530381 13 C -0.206902 14 C -0.118394 APT charges: 1 1 C -0.294133 2 Si 1.581022 3 C -0.291123 4 C 0.115252 5 C 0.120417 6 H -0.059554 7 H -0.039915 8 H -0.044843 9 H -0.054493 10 H -0.019713 11 H -0.002894 12 F -0.695828 13 C -0.277249 14 C 0.091075 15 H -0.007662 16 H -0.046446 17 H -0.015068 18 H -0.025737 19 H -0.014014 20 H -0.008590 21 H -0.010501 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313224 2 Si 1.581022 3 C -0.313730 4 C 0.015915 5 C 0.020947 12 F -0.695828 13 C -0.317000 14 C 0.021899 Electronic spatial extent (au): = 1312.8062 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3892 Y= 0.5060 Z= -1.7687 Tot= 1.8804 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2660 YY= -57.9073 ZZ= -60.6709 XY= 0.3492 XZ= -1.9407 YZ= 1.3304 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3488 YY= 0.7074 ZZ= -2.0562 XY= 0.3492 XZ= -1.9407 YZ= 1.3304 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1441 YYY= -6.4534 ZZZ= 4.9955 XYY= 2.1353 XXY= -3.2478 XXZ= 4.4446 XZZ= -1.2745 YZZ= 2.0508 YYZ= 3.0951 XYZ= 2.4108 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.1117 YYYY= -363.4016 ZZZZ= -289.0278 XXXY= -7.3661 XXXZ= 3.8278 YYYX= -6.3925 YYYZ= -8.9229 ZZZX= 2.3058 ZZZY= -3.1389 XXYY= -256.2045 XXZZ= -242.2084 YYZZ= -107.1649 XXYZ= -5.0753 YYXZ= 1.6454 ZZXY= 1.3423 N-N= 4.849221684127D+02 E-N=-2.446192196857D+03 KE= 6.240368191662D+02 Exact polarizability: 108.100 0.792 88.517 -0.621 2.811 80.899 Approx polarizability: 132.883 -0.427 124.787 -0.187 0.470 122.106 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005888 0.000017590 -0.000125559 2 14 0.000044409 -0.000164578 0.000482624 3 6 0.000073929 -0.000014533 -0.000069536 4 6 -0.000091563 -0.000006273 0.000011712 5 6 0.000031631 -0.000052074 0.000071406 6 1 0.000005782 -0.000012830 -0.000023625 7 1 0.000020747 0.000053788 0.000029267 8 1 -0.000014581 0.000062231 0.000021260 9 1 0.000001550 -0.000024340 -0.000022662 10 1 -0.000051971 0.000027484 -0.000007715 11 1 0.000029455 -0.000031612 0.000023833 12 9 -0.000094269 0.000052618 -0.000107890 13 6 0.000449475 0.000624601 -0.000143819 14 6 -0.000663333 -0.000654504 0.000178782 15 1 0.000145939 0.000112402 -0.000015733 16 1 -0.000185525 -0.000090528 -0.000154451 17 1 -0.000084728 -0.000063014 -0.000136584 18 1 0.000016231 0.000041232 0.000042996 19 1 0.000380459 0.000113080 -0.000080643 20 1 -0.000054802 -0.000010538 0.000012808 21 1 0.000035278 0.000019798 0.000013531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000663333 RMS 0.000185267 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 23 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9550612317 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= 0.000047 0.000037 -0.000056 Rot= 1.000000 0.000010 -0.000007 -0.000002 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) = -626.034850996 A.U. after 7 cycles NFock= 7 Conv=0.54D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51763144D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.48D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.44D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.36D-02 2.38D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.17D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.88D-07 4.56D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.43D-10 1.69D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.28D-13 4.98D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.30D-16 1.86D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.49 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. ********************************************************************** Alpha occ. eigenvalues -- -66.10933 -24.64803 -10.17196 -10.17097 -10.16580 Alpha occ. eigenvalues -- -10.16068 -10.15276 -10.15259 -5.27934 -3.64012 Alpha occ. eigenvalues -- -3.63665 -3.63592 -1.16499 -0.80770 -0.76077 Alpha occ. eigenvalues -- -0.71200 -0.65203 -0.62004 -0.57004 -0.51473 Alpha occ. eigenvalues -- -0.47206 -0.46754 -0.44936 -0.44105 -0.43055 Alpha occ. eigenvalues -- -0.41338 -0.40921 -0.39091 -0.37099 -0.36563 Alpha occ. eigenvalues -- -0.35552 -0.35467 -0.34007 -0.33067 -0.28816 Alpha occ. eigenvalues -- -0.28371 Alpha virt. eigenvalues -- -0.00748 0.00508 0.01399 0.01889 0.03327 Alpha virt. eigenvalues -- 0.03658 0.04071 0.05091 0.05547 0.05894 Alpha virt. eigenvalues -- 0.06264 0.07219 0.08215 0.08562 0.08832 Alpha virt. eigenvalues -- 0.09914 0.10348 0.10756 0.11370 0.11578 Alpha virt. eigenvalues -- 0.11925 0.12468 0.12823 0.13480 0.14438 Alpha virt. eigenvalues -- 0.14669 0.15237 0.15685 0.16236 0.16392 Alpha virt. eigenvalues -- 0.17203 0.18171 0.20081 0.20536 0.20810 Alpha virt. eigenvalues -- 0.21165 0.22859 0.22955 0.24354 0.24943 Alpha virt. eigenvalues -- 0.25714 0.26264 0.26771 0.28081 0.29526 Alpha virt. eigenvalues -- 0.30319 0.30516 0.30946 0.32898 0.33441 Alpha virt. eigenvalues -- 0.33965 0.35538 0.36194 0.36937 0.37653 Alpha virt. eigenvalues -- 0.39796 0.41179 0.42067 0.42237 0.43506 Alpha virt. eigenvalues -- 0.44414 0.46193 0.46724 0.47217 0.48904 Alpha virt. eigenvalues -- 0.51219 0.51368 0.52130 0.54713 0.55204 Alpha virt. eigenvalues -- 0.55737 0.57293 0.58145 0.60243 0.60993 Alpha virt. eigenvalues -- 0.62166 0.62971 0.63690 0.63860 0.65087 Alpha virt. eigenvalues -- 0.66343 0.67077 0.67331 0.70541 0.70851 Alpha virt. eigenvalues -- 0.71896 0.72296 0.73420 0.74229 0.75127 Alpha virt. eigenvalues -- 0.75465 0.76394 0.77446 0.80272 0.80914 Alpha virt. eigenvalues -- 0.83218 0.85816 0.86592 0.88230 0.89282 Alpha virt. eigenvalues -- 0.92252 0.94067 0.95530 0.97493 0.98451 Alpha virt. eigenvalues -- 1.04020 1.05349 1.06678 1.08578 1.09048 Alpha virt. eigenvalues -- 1.13134 1.14739 1.15532 1.18238 1.18942 Alpha virt. eigenvalues -- 1.23339 1.23890 1.25433 1.27080 1.28450 Alpha virt. eigenvalues -- 1.29361 1.31110 1.32959 1.35482 1.36869 Alpha virt. eigenvalues -- 1.38139 1.38587 1.39953 1.43551 1.44086 Alpha virt. eigenvalues -- 1.46142 1.47691 1.48672 1.51014 1.52498 Alpha virt. eigenvalues -- 1.57119 1.65120 1.68292 1.69490 1.73071 Alpha virt. eigenvalues -- 1.73787 1.77895 1.80019 1.80537 1.82440 Alpha virt. eigenvalues -- 1.84261 1.86700 1.87266 1.88362 1.89874 Alpha virt. eigenvalues -- 1.91718 1.93554 1.97971 1.99952 2.02090 Alpha virt. eigenvalues -- 2.02896 2.07612 2.09213 2.11944 2.14074 Alpha virt. eigenvalues -- 2.16154 2.18110 2.19697 2.21558 2.22876 Alpha virt. eigenvalues -- 2.23698 2.25751 2.27147 2.28569 2.30693 Alpha virt. eigenvalues -- 2.32627 2.33625 2.35012 2.37597 2.38646 Alpha virt. eigenvalues -- 2.39610 2.42709 2.43699 2.46496 2.47291 Alpha virt. eigenvalues -- 2.51790 2.56418 2.57194 2.60937 2.64488 Alpha virt. eigenvalues -- 2.70397 2.73795 2.75566 2.76791 2.78089 Alpha virt. eigenvalues -- 2.80010 2.80997 2.81516 2.83521 2.84840 Alpha virt. eigenvalues -- 2.87145 2.90128 2.91240 2.98237 3.03605 Alpha virt. eigenvalues -- 3.12078 3.20676 3.21807 3.23849 3.26796 Alpha virt. eigenvalues -- 3.27666 3.28786 3.29475 3.32874 3.35954 Alpha virt. eigenvalues -- 3.40612 3.41858 3.43954 3.44708 3.47418 Alpha virt. eigenvalues -- 3.49568 3.51060 3.52691 3.54728 3.55508 Alpha virt. eigenvalues -- 3.55928 3.58784 3.60679 3.60856 3.63600 Alpha virt. eigenvalues -- 3.65357 3.65869 3.69897 3.72946 3.73958 Alpha virt. eigenvalues -- 3.80094 3.81731 3.85900 3.90936 3.93765 Alpha virt. eigenvalues -- 4.18916 4.19757 4.21176 4.23247 4.23782 Alpha virt. eigenvalues -- 4.27814 4.31095 4.39795 4.41950 4.42218 Alpha virt. eigenvalues -- 4.46352 5.97212 6.40378 6.43790 6.49415 Alpha virt. eigenvalues -- 9.10140 9.10286 9.23257 9.27067 9.46484 Alpha virt. eigenvalues -- 11.54710 11.66599 11.74049 23.85183 23.89656 Alpha virt. eigenvalues -- 23.96532 23.99475 24.01444 24.04318 66.89341 Alpha virt. eigenvalues -- 141.47447 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.761080 0.238679 0.013828 -0.053818 0.042976 -0.024207 2 Si 0.238679 11.528779 0.297915 -0.063302 -0.043013 0.001732 3 C 0.013828 0.297915 5.728850 0.092580 -0.066548 0.012146 4 C -0.053818 -0.063302 0.092580 5.301663 0.125307 -0.032590 5 C 0.042976 -0.043013 -0.066548 0.125307 5.382190 0.399103 6 H -0.024207 0.001732 0.012146 -0.032590 0.399103 0.608706 7 H -0.081780 0.018635 -0.009745 -0.049600 0.463909 -0.040303 8 H -0.008266 0.014369 -0.069966 0.453299 -0.054532 -0.008790 9 H 0.018736 0.003667 -0.018927 0.396438 -0.042536 -0.000700 10 H -0.015249 -0.006529 0.400896 -0.056427 0.020182 -0.000147 11 H 0.000965 -0.034277 0.383653 -0.018098 0.013580 -0.000185 12 F 0.049178 0.290262 0.017287 -0.008235 -0.025241 -0.000070 13 C -0.030181 0.267354 -0.077377 0.071129 -0.017044 -0.000993 14 C 0.042925 -0.111992 -0.003648 0.004085 -0.016720 -0.000150 15 H -0.001429 -0.002847 -0.000601 -0.000464 -0.000455 0.000001 16 H 0.000504 0.007072 0.000728 0.000311 -0.000079 -0.000000 17 H -0.005019 -0.000074 -0.002035 -0.000474 0.001950 0.000007 18 H -0.000499 -0.031262 -0.010902 0.001025 0.001519 0.000008 19 H -0.000915 0.001132 0.007423 -0.006254 -0.001704 0.000031 20 H 0.396581 -0.029286 -0.001297 0.014186 -0.015874 -0.001316 21 H 0.373827 -0.010418 -0.014210 0.013289 -0.035279 -0.012367 7 8 9 10 11 12 1 C -0.081780 -0.008266 0.018736 -0.015249 0.000965 0.049178 2 Si 0.018635 0.014369 0.003667 -0.006529 -0.034277 0.290262 3 C -0.009745 -0.069966 -0.018927 0.400896 0.383653 0.017287 4 C -0.049600 0.453299 0.396438 -0.056427 -0.018098 -0.008235 5 C 0.463909 -0.054532 -0.042536 0.020182 0.013580 -0.025241 6 H -0.040303 -0.008790 -0.000700 -0.000147 -0.000185 -0.000070 7 H 0.588020 0.007966 -0.007815 0.000816 -0.000245 -0.000655 8 H 0.007966 0.604629 -0.040335 0.007618 -0.010775 -0.000154 9 H -0.007815 -0.040335 0.604925 -0.011549 -0.000670 -0.000046 10 H 0.000816 0.007618 -0.011549 0.563167 -0.030106 -0.001547 11 H -0.000245 -0.010775 -0.000670 -0.030106 0.575088 0.000668 12 F -0.000655 -0.000154 -0.000046 -0.001547 0.000668 9.253050 13 C 0.000836 -0.001158 -0.001451 -0.001281 0.001494 -0.023171 14 C -0.000695 -0.000117 0.000349 -0.001711 0.002821 -0.020062 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003262 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000016 -0.000237 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000511 18 H 0.000003 0.000057 -0.000001 0.000028 0.001409 -0.003737 19 H 0.000000 0.000170 0.000021 0.000037 0.000427 0.002346 20 H -0.008476 -0.000140 -0.000179 0.000020 0.000007 -0.002599 21 H 0.007510 0.001016 -0.000133 -0.000136 -0.000176 0.000629 13 14 15 16 17 18 1 C -0.030181 0.042925 -0.001429 0.000504 -0.005019 -0.000499 2 Si 0.267354 -0.111992 -0.002847 0.007072 -0.000074 -0.031262 3 C -0.077377 -0.003648 -0.000601 0.000728 -0.002035 -0.010902 4 C 0.071129 0.004085 -0.000464 0.000311 -0.000474 0.001025 5 C -0.017044 -0.016720 -0.000455 -0.000079 0.001950 0.001519 6 H -0.000993 -0.000150 0.000001 -0.000000 0.000007 0.000008 7 H 0.000836 -0.000695 0.000003 -0.000000 0.000006 0.000003 8 H -0.001158 -0.000117 0.000003 -0.000001 0.000010 0.000057 9 H -0.001451 0.000349 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001281 -0.001711 0.000006 0.000004 0.000001 0.000028 11 H 0.001494 0.002821 0.000005 -0.000016 0.000015 0.001409 12 F -0.023171 -0.020062 0.003262 -0.000237 -0.000511 -0.003737 13 C 5.539749 0.071128 -0.068927 -0.029246 -0.046057 0.413314 14 C 0.071128 5.340556 0.444741 0.396582 0.415933 -0.027054 15 H -0.068927 0.444741 0.547993 -0.031152 -0.031768 -0.005105 16 H -0.029246 0.396582 -0.031152 0.587431 -0.032858 -0.007519 17 H -0.046057 0.415933 -0.031768 -0.032858 0.577424 0.007555 18 H 0.413314 -0.027054 -0.005105 -0.007519 0.007555 0.572668 19 H 0.378800 -0.040104 0.007442 -0.007954 -0.005963 -0.035262 20 H -0.004189 0.002006 0.000072 0.000009 -0.000205 -0.000100 21 H 0.009816 -0.002970 0.000087 -0.000101 0.000604 -0.000045 19 20 21 1 C -0.000915 0.396581 0.373827 2 Si 0.001132 -0.029286 -0.010418 3 C 0.007423 -0.001297 -0.014210 4 C -0.006254 0.014186 0.013289 5 C -0.001704 -0.015874 -0.035279 6 H 0.000031 -0.001316 -0.012367 7 H 0.000000 -0.008476 0.007510 8 H 0.000170 -0.000140 0.001016 9 H 0.000021 -0.000179 -0.000133 10 H 0.000037 0.000020 -0.000136 11 H 0.000427 0.000007 -0.000176 12 F 0.002346 -0.002599 0.000629 13 C 0.378800 -0.004189 0.009816 14 C -0.040104 0.002006 -0.002970 15 H 0.007442 0.000072 0.000087 16 H -0.007954 0.000009 -0.000101 17 H -0.005963 -0.000205 0.000604 18 H -0.035262 -0.000100 -0.000045 19 H 0.579667 0.000099 -0.000066 20 H 0.000099 0.561166 -0.031821 21 H -0.000066 -0.031821 0.578056 Mulliken charges: 1 1 C -0.717918 2 Si 1.663404 3 C -0.680051 4 C -0.184050 5 C -0.131691 6 H 0.100085 7 H 0.111609 8 H 0.105095 9 H 0.100204 10 H 0.131906 11 H 0.114415 12 F -0.530417 13 C -0.452546 14 C -0.495903 15 H 0.139132 16 H 0.116522 17 H 0.121458 18 H 0.123897 19 H 0.120624 20 H 0.121336 21 H 0.122889 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473693 2 Si 1.663404 3 C -0.433730 4 C 0.021250 5 C 0.080003 12 F -0.530417 13 C -0.208025 14 C -0.118791 APT charges: 1 1 C -0.294212 2 Si 1.581298 3 C -0.291251 4 C 0.115278 5 C 0.120509 6 H -0.059669 7 H -0.039937 8 H -0.044862 9 H -0.054471 10 H -0.019838 11 H -0.002935 12 F -0.695473 13 C -0.276367 14 C 0.091202 15 H -0.007612 16 H -0.047060 17 H -0.015275 18 H -0.026399 19 H -0.013668 20 H -0.008735 21 H -0.010522 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313469 2 Si 1.581298 3 C -0.314025 4 C 0.015945 5 C 0.020903 12 F -0.695473 13 C -0.316434 14 C 0.021255 Electronic spatial extent (au): = 1312.7002 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3863 Y= 0.5026 Z= -1.7651 Tot= 1.8754 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2820 YY= -57.9180 ZZ= -60.6421 XY= 0.3407 XZ= -1.9507 YZ= 1.3186 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3320 YY= 0.6961 ZZ= -2.0280 XY= 0.3407 XZ= -1.9507 YZ= 1.3186 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0339 YYY= -6.4816 ZZZ= 4.9906 XYY= 2.1053 XXY= -3.2930 XXZ= 4.4401 XZZ= -1.1949 YZZ= 2.0647 YYZ= 3.0959 XYZ= 2.3999 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.7433 YYYY= -363.3770 ZZZZ= -288.9278 XXXY= -7.4287 XXXZ= 4.1042 YYYX= -6.3569 YYYZ= -8.9109 ZZZX= 2.2334 ZZZY= -3.1497 XXYY= -256.2770 XXZZ= -241.9866 YYZZ= -107.1466 XXYZ= -5.0389 YYXZ= 1.6958 ZZXY= 1.3740 N-N= 4.849550612317D+02 E-N=-2.446260794451D+03 KE= 6.240420196219D+02 Exact polarizability: 108.052 0.767 88.503 -0.645 2.801 80.901 Approx polarizability: 132.813 -0.464 124.767 -0.231 0.452 122.099 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006049 -0.000017747 0.000126410 2 14 -0.000045116 0.000164794 -0.000482498 3 6 -0.000073301 0.000013681 0.000068475 4 6 0.000091697 0.000005898 -0.000012819 5 6 -0.000032244 0.000050945 -0.000070877 6 1 -0.000006337 0.000011676 0.000024199 7 1 -0.000021091 -0.000055405 -0.000029757 8 1 0.000014756 -0.000062185 -0.000021268 9 1 -0.000001048 0.000023494 0.000021546 10 1 0.000052793 -0.000028195 0.000005877 11 1 -0.000028599 0.000031980 -0.000025040 12 9 0.000094315 -0.000053642 0.000108036 13 6 -0.000459099 -0.000627879 0.000130421 14 6 0.000674750 0.000662523 -0.000171895 15 1 -0.000147947 -0.000110133 0.000009536 16 1 0.000183357 0.000093048 0.000159219 17 1 0.000085274 0.000062389 0.000138610 18 1 -0.000016004 -0.000039809 -0.000044132 19 1 -0.000378020 -0.000115011 0.000090381 20 1 0.000053851 0.000009401 -0.000012106 21 1 -0.000035938 -0.000019823 -0.000012317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674750 RMS 0.000186745 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 23 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9199176469 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.19D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= -0.000077 0.000057 0.000009 Rot= 1.000000 0.000010 0.000002 -0.000007 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) = -626.034850919 A.U. after 7 cycles NFock= 7 Conv=0.57D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51534322D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.48D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.44D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.37D-02 2.40D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.23D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.87D-07 4.56D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.43D-10 1.69D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.29D-13 4.97D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.31D-16 1.86D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.51 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. ********************************************************************** Alpha occ. eigenvalues -- -66.10928 -24.64796 -10.17197 -10.17093 -10.16617 Alpha occ. eigenvalues -- -10.16094 -10.15271 -10.15261 -5.27929 -3.64008 Alpha occ. eigenvalues -- -3.63660 -3.63588 -1.16488 -0.80766 -0.76016 Alpha occ. eigenvalues -- -0.71198 -0.65208 -0.62047 -0.57001 -0.51462 Alpha occ. eigenvalues -- -0.47203 -0.46749 -0.44909 -0.44085 -0.43050 Alpha occ. eigenvalues -- -0.41331 -0.40912 -0.39089 -0.37089 -0.36560 Alpha occ. eigenvalues -- -0.35580 -0.35468 -0.34009 -0.33068 -0.28831 Alpha occ. eigenvalues -- -0.28369 Alpha virt. eigenvalues -- -0.00749 0.00508 0.01394 0.01890 0.03327 Alpha virt. eigenvalues -- 0.03659 0.04076 0.05093 0.05548 0.05894 Alpha virt. eigenvalues -- 0.06267 0.07223 0.08215 0.08565 0.08829 Alpha virt. eigenvalues -- 0.09917 0.10348 0.10756 0.11354 0.11568 Alpha virt. eigenvalues -- 0.11925 0.12462 0.12825 0.13473 0.14443 Alpha virt. eigenvalues -- 0.14670 0.15241 0.15691 0.16229 0.16390 Alpha virt. eigenvalues -- 0.17202 0.18165 0.20077 0.20549 0.20805 Alpha virt. eigenvalues -- 0.21163 0.22858 0.22943 0.24334 0.24920 Alpha virt. eigenvalues -- 0.25702 0.26266 0.26749 0.28079 0.29526 Alpha virt. eigenvalues -- 0.30317 0.30497 0.30931 0.32898 0.33443 Alpha virt. eigenvalues -- 0.33959 0.35541 0.36196 0.36940 0.37665 Alpha virt. eigenvalues -- 0.39793 0.41180 0.42071 0.42226 0.43506 Alpha virt. eigenvalues -- 0.44432 0.46188 0.46694 0.47216 0.48902 Alpha virt. eigenvalues -- 0.51178 0.51346 0.52117 0.54714 0.55180 Alpha virt. eigenvalues -- 0.55711 0.57297 0.58154 0.60238 0.60994 Alpha virt. eigenvalues -- 0.62173 0.62979 0.63685 0.63866 0.65080 Alpha virt. eigenvalues -- 0.66337 0.67083 0.67327 0.70559 0.70861 Alpha virt. eigenvalues -- 0.71896 0.72312 0.73402 0.74231 0.75106 Alpha virt. eigenvalues -- 0.75426 0.76429 0.77441 0.80250 0.80912 Alpha virt. eigenvalues -- 0.83213 0.85841 0.86610 0.88229 0.89286 Alpha virt. eigenvalues -- 0.92251 0.94005 0.95527 0.97476 0.98430 Alpha virt. eigenvalues -- 1.04028 1.05360 1.06660 1.08566 1.09025 Alpha virt. eigenvalues -- 1.13145 1.14712 1.15522 1.18230 1.18953 Alpha virt. eigenvalues -- 1.23278 1.23879 1.25424 1.27046 1.28437 Alpha virt. eigenvalues -- 1.29361 1.31052 1.32945 1.35454 1.36855 Alpha virt. eigenvalues -- 1.38143 1.38585 1.39953 1.43545 1.44079 Alpha virt. eigenvalues -- 1.46143 1.47701 1.48676 1.51031 1.52498 Alpha virt. eigenvalues -- 1.57110 1.65115 1.68292 1.69481 1.72974 Alpha virt. eigenvalues -- 1.73680 1.77952 1.80091 1.80506 1.82432 Alpha virt. eigenvalues -- 1.84289 1.86711 1.87238 1.88391 1.89891 Alpha virt. eigenvalues -- 1.91683 1.93532 1.98109 1.99846 2.02055 Alpha virt. eigenvalues -- 2.02912 2.07619 2.09204 2.11939 2.14051 Alpha virt. eigenvalues -- 2.16131 2.18149 2.19671 2.21551 2.22846 Alpha virt. eigenvalues -- 2.23687 2.25741 2.27147 2.28569 2.30683 Alpha virt. eigenvalues -- 2.32549 2.33658 2.35013 2.37549 2.38623 Alpha virt. eigenvalues -- 2.39613 2.42709 2.43730 2.46495 2.47270 Alpha virt. eigenvalues -- 2.51789 2.56410 2.57196 2.60928 2.64454 Alpha virt. eigenvalues -- 2.70424 2.73787 2.75528 2.76774 2.78107 Alpha virt. eigenvalues -- 2.80023 2.80920 2.81523 2.83460 2.84835 Alpha virt. eigenvalues -- 2.87118 2.90116 2.91210 2.98235 3.03604 Alpha virt. eigenvalues -- 3.11962 3.20608 3.21801 3.23576 3.26773 Alpha virt. eigenvalues -- 3.27622 3.28583 3.29421 3.32950 3.35973 Alpha virt. eigenvalues -- 3.40584 3.41886 3.44080 3.44737 3.47426 Alpha virt. eigenvalues -- 3.49541 3.51121 3.52579 3.54689 3.55506 Alpha virt. eigenvalues -- 3.55922 3.58791 3.60674 3.60858 3.63583 Alpha virt. eigenvalues -- 3.65359 3.65872 3.69916 3.72952 3.73945 Alpha virt. eigenvalues -- 3.80103 3.81731 3.85860 3.90925 3.93711 Alpha virt. eigenvalues -- 4.18887 4.19662 4.21140 4.23223 4.23799 Alpha virt. eigenvalues -- 4.27822 4.31104 4.39508 4.41367 4.42203 Alpha virt. eigenvalues -- 4.46331 5.97231 6.40385 6.43800 6.49429 Alpha virt. eigenvalues -- 9.10144 9.10289 9.23263 9.27062 9.46474 Alpha virt. eigenvalues -- 11.54715 11.66584 11.74021 23.85180 23.89419 Alpha virt. eigenvalues -- 23.96520 23.99477 24.01493 24.04325 66.89342 Alpha virt. eigenvalues -- 141.47463 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.759981 0.238729 0.014395 -0.053772 0.043247 -0.024258 2 Si 0.238729 11.529338 0.297675 -0.063009 -0.043168 0.001755 3 C 0.014395 0.297675 5.728656 0.093359 -0.067241 0.012112 4 C -0.053772 -0.063009 0.093359 5.300775 0.125519 -0.032466 5 C 0.043247 -0.043168 -0.067241 0.125519 5.382162 0.398999 6 H -0.024258 0.001755 0.012112 -0.032466 0.398999 0.608805 7 H -0.081693 0.018629 -0.009730 -0.049606 0.463863 -0.040302 8 H -0.008248 0.014358 -0.069919 0.453233 -0.054491 -0.008794 9 H 0.018723 0.003661 -0.018984 0.396520 -0.042534 -0.000699 10 H -0.015250 -0.006526 0.400869 -0.056301 0.020141 -0.000147 11 H 0.000923 -0.034225 0.383562 -0.018197 0.013654 -0.000186 12 F 0.049260 0.290268 0.017328 -0.008287 -0.025247 -0.000070 13 C -0.029848 0.267661 -0.077508 0.070956 -0.017144 -0.000992 14 C 0.042634 -0.111826 -0.003511 0.004028 -0.016598 -0.000149 15 H -0.001417 -0.002787 -0.000602 -0.000460 -0.000454 0.000001 16 H 0.000505 0.007010 0.000725 0.000303 -0.000074 -0.000000 17 H -0.005007 -0.000043 -0.002038 -0.000477 0.001952 0.000007 18 H -0.000481 -0.031505 -0.011008 0.001026 0.001560 0.000008 19 H -0.000890 0.001102 0.007478 -0.006282 -0.001757 0.000031 20 H 0.396582 -0.029299 -0.001298 0.014198 -0.015853 -0.001313 21 H 0.373967 -0.010428 -0.014196 0.013188 -0.035246 -0.012396 7 8 9 10 11 12 1 C -0.081693 -0.008248 0.018723 -0.015250 0.000923 0.049260 2 Si 0.018629 0.014358 0.003661 -0.006526 -0.034225 0.290268 3 C -0.009730 -0.069919 -0.018984 0.400869 0.383562 0.017328 4 C -0.049606 0.453233 0.396520 -0.056301 -0.018197 -0.008287 5 C 0.463863 -0.054491 -0.042534 0.020141 0.013654 -0.025247 6 H -0.040302 -0.008794 -0.000699 -0.000147 -0.000186 -0.000070 7 H 0.588016 0.007962 -0.007815 0.000813 -0.000246 -0.000651 8 H 0.007962 0.604630 -0.040331 0.007612 -0.010781 -0.000154 9 H -0.007815 -0.040331 0.604890 -0.011541 -0.000668 -0.000046 10 H 0.000813 0.007612 -0.011541 0.563094 -0.030101 -0.001548 11 H -0.000246 -0.010781 -0.000668 -0.030101 0.575195 0.000669 12 F -0.000651 -0.000154 -0.000046 -0.001548 0.000669 9.252987 13 C 0.000827 -0.001160 -0.001449 -0.001283 0.001484 -0.023374 14 C -0.000693 -0.000121 0.000348 -0.001714 0.002827 -0.019921 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003255 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000232 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000515 18 H 0.000003 0.000058 -0.000001 0.000028 0.001429 -0.003767 19 H 0.000001 0.000171 0.000021 0.000037 0.000429 0.002355 20 H -0.008470 -0.000140 -0.000178 0.000020 0.000007 -0.002607 21 H 0.007511 0.001016 -0.000133 -0.000136 -0.000176 0.000629 13 14 15 16 17 18 1 C -0.029848 0.042634 -0.001417 0.000505 -0.005007 -0.000481 2 Si 0.267661 -0.111826 -0.002787 0.007010 -0.000043 -0.031505 3 C -0.077508 -0.003511 -0.000602 0.000725 -0.002038 -0.011008 4 C 0.070956 0.004028 -0.000460 0.000303 -0.000477 0.001026 5 C -0.017144 -0.016598 -0.000454 -0.000074 0.001952 0.001560 6 H -0.000992 -0.000149 0.000001 -0.000000 0.000007 0.000008 7 H 0.000827 -0.000693 0.000003 -0.000000 0.000006 0.000003 8 H -0.001160 -0.000121 0.000003 -0.000001 0.000010 0.000058 9 H -0.001449 0.000348 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001283 -0.001714 0.000006 0.000004 0.000001 0.000028 11 H 0.001484 0.002827 0.000005 -0.000015 0.000015 0.001429 12 F -0.023374 -0.019921 0.003255 -0.000232 -0.000515 -0.003767 13 C 5.537242 0.073773 -0.068816 -0.028507 -0.046206 0.412791 14 C 0.073773 5.336918 0.444631 0.396220 0.416021 -0.026223 15 H -0.068816 0.444631 0.547722 -0.031058 -0.031769 -0.005021 16 H -0.028507 0.396220 -0.031058 0.586443 -0.032792 -0.007338 17 H -0.046206 0.416021 -0.031769 -0.032792 0.577205 0.007470 18 H 0.412791 -0.026223 -0.005021 -0.007338 0.007470 0.572090 19 H 0.378159 -0.039361 0.007353 -0.007769 -0.005880 -0.035181 20 H -0.004137 0.001965 0.000072 0.000009 -0.000205 -0.000101 21 H 0.009747 -0.002937 0.000086 -0.000100 0.000602 -0.000045 19 20 21 1 C -0.000890 0.396582 0.373967 2 Si 0.001102 -0.029299 -0.010428 3 C 0.007478 -0.001298 -0.014196 4 C -0.006282 0.014198 0.013188 5 C -0.001757 -0.015853 -0.035246 6 H 0.000031 -0.001313 -0.012396 7 H 0.000001 -0.008470 0.007511 8 H 0.000171 -0.000140 0.001016 9 H 0.000021 -0.000178 -0.000133 10 H 0.000037 0.000020 -0.000136 11 H 0.000429 0.000007 -0.000176 12 F 0.002355 -0.002607 0.000629 13 C 0.378159 -0.004137 0.009747 14 C -0.039361 0.001965 -0.002937 15 H 0.007353 0.000072 0.000086 16 H -0.007769 0.000009 -0.000100 17 H -0.005880 -0.000205 0.000602 18 H -0.035181 -0.000101 -0.000045 19 H 0.579095 0.000100 -0.000065 20 H 0.000100 0.561242 -0.031860 21 H -0.000065 -0.031860 0.578136 Mulliken charges: 1 1 C -0.718082 2 Si 1.662632 3 C -0.680124 4 C -0.184248 5 C -0.131287 6 H 0.100053 7 H 0.111572 8 H 0.105088 9 H 0.100215 10 H 0.131921 11 H 0.114396 12 F -0.530331 13 C -0.452215 14 C -0.496312 15 H 0.139248 16 H 0.116669 17 H 0.121643 18 H 0.124207 19 H 0.120852 20 H 0.121268 21 H 0.122836 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473978 2 Si 1.662632 3 C -0.433807 4 C 0.021056 5 C 0.080337 12 F -0.530331 13 C -0.207156 14 C -0.118752 APT charges: 1 1 C -0.294165 2 Si 1.581346 3 C -0.291166 4 C 0.115272 5 C 0.120503 6 H -0.059734 7 H -0.039940 8 H -0.044853 9 H -0.054441 10 H -0.019787 11 H -0.002980 12 F -0.695525 13 C -0.277328 14 C 0.091158 15 H -0.007517 16 H -0.046505 17 H -0.015261 18 H -0.026310 19 H -0.013413 20 H -0.008758 21 H -0.010596 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313519 2 Si 1.581346 3 C -0.313933 4 C 0.015977 5 C 0.020829 12 F -0.695525 13 C -0.317051 14 C 0.021876 Electronic spatial extent (au): = 1312.8177 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3846 Y= 0.5019 Z= -1.7662 Tot= 1.8760 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2746 YY= -57.9159 ZZ= -60.6506 XY= 0.3562 XZ= -1.9417 YZ= 1.3195 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3391 YY= 0.6978 ZZ= -2.0369 XY= 0.3562 XZ= -1.9417 YZ= 1.3195 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1317 YYY= -6.4974 ZZZ= 4.9894 XYY= 2.1128 XXY= -3.2305 XXZ= 4.4558 XZZ= -1.2184 YZZ= 2.0653 YYZ= 3.0944 XYZ= 2.3930 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.2870 YYYY= -363.4976 ZZZZ= -288.9465 XXXY= -7.1781 XXXZ= 3.9955 YYYX= -6.4586 YYYZ= -8.9282 ZZZX= 2.2190 ZZZY= -3.1621 XXYY= -256.3248 XXZZ= -242.0613 YYZZ= -107.1775 XXYZ= -5.1140 YYXZ= 1.6678 ZZXY= 1.3611 N-N= 4.849199176469D+02 E-N=-2.446187261633D+03 KE= 6.240368335310D+02 Exact polarizability: 108.085 0.794 88.529 -0.629 2.807 80.904 Approx polarizability: 132.855 -0.422 124.811 -0.203 0.461 122.105 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000038109 -0.000097167 0.000099969 2 14 -0.000343616 0.000465516 -0.000007467 3 6 -0.000062975 -0.000032822 -0.000044946 4 6 0.000143605 0.000009020 0.000081404 5 6 -0.000099678 0.000082793 -0.000124912 6 1 -0.000033066 0.000003674 0.000036896 7 1 0.000008755 -0.000054082 -0.000022761 8 1 0.000020552 -0.000049394 -0.000009155 9 1 0.000001831 0.000026458 0.000021165 10 1 0.000050444 -0.000008445 0.000014333 11 1 -0.000044513 0.000009390 -0.000022446 12 9 0.000069638 -0.000040213 0.000010651 13 6 0.000749411 -0.000009531 0.000351206 14 6 -0.000830159 -0.000074063 -0.000317776 15 1 -0.000086820 -0.000188810 -0.000064323 16 1 -0.000077487 -0.000198945 -0.000012557 17 1 0.000182023 0.000062073 0.000061591 18 1 0.000378276 0.000123185 -0.000104543 19 1 -0.000061850 0.000024166 0.000065686 20 1 0.000050017 -0.000011163 -0.000004876 21 1 0.000023721 -0.000041640 -0.000007140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000830159 RMS 0.000188647 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 24 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9572895254 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= 0.000077 -0.000057 -0.000009 Rot= 1.000000 -0.000010 -0.000002 0.000007 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) = -626.034850902 A.U. after 7 cycles NFock= 7 Conv=0.58D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51795184D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.47D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.42D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.36D-02 2.39D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.10D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.87D-07 4.56D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.42D-10 1.71D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.26D-13 4.88D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.27D-16 1.83D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.48 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. ********************************************************************** Alpha occ. eigenvalues -- -66.10932 -24.64779 -10.17197 -10.17106 -10.16580 Alpha occ. eigenvalues -- -10.16069 -10.15289 -10.15259 -5.27933 -3.64012 Alpha occ. eigenvalues -- -3.63664 -3.63591 -1.16467 -0.80782 -0.76072 Alpha occ. eigenvalues -- -0.71208 -0.65212 -0.62006 -0.57012 -0.51458 Alpha occ. eigenvalues -- -0.47210 -0.46754 -0.44940 -0.44096 -0.43054 Alpha occ. eigenvalues -- -0.41329 -0.40896 -0.39084 -0.37112 -0.36570 Alpha occ. eigenvalues -- -0.35548 -0.35474 -0.34008 -0.33070 -0.28824 Alpha occ. eigenvalues -- -0.28375 Alpha virt. eigenvalues -- -0.00749 0.00510 0.01399 0.01890 0.03324 Alpha virt. eigenvalues -- 0.03654 0.04069 0.05094 0.05547 0.05894 Alpha virt. eigenvalues -- 0.06265 0.07212 0.08215 0.08563 0.08837 Alpha virt. eigenvalues -- 0.09906 0.10344 0.10766 0.11371 0.11571 Alpha virt. eigenvalues -- 0.11922 0.12475 0.12821 0.13472 0.14433 Alpha virt. eigenvalues -- 0.14674 0.15239 0.15680 0.16234 0.16398 Alpha virt. eigenvalues -- 0.17193 0.18171 0.20083 0.20545 0.20806 Alpha virt. eigenvalues -- 0.21158 0.22852 0.22939 0.24367 0.24942 Alpha virt. eigenvalues -- 0.25715 0.26258 0.26769 0.28083 0.29522 Alpha virt. eigenvalues -- 0.30327 0.30530 0.30926 0.32900 0.33463 Alpha virt. eigenvalues -- 0.33979 0.35512 0.36186 0.36944 0.37651 Alpha virt. eigenvalues -- 0.39801 0.41174 0.42050 0.42244 0.43496 Alpha virt. eigenvalues -- 0.44418 0.46189 0.46725 0.47215 0.48904 Alpha virt. eigenvalues -- 0.51221 0.51350 0.52147 0.54727 0.55199 Alpha virt. eigenvalues -- 0.55740 0.57294 0.58148 0.60241 0.60988 Alpha virt. eigenvalues -- 0.62133 0.63015 0.63681 0.63855 0.65066 Alpha virt. eigenvalues -- 0.66351 0.67069 0.67314 0.70541 0.70835 Alpha virt. eigenvalues -- 0.71905 0.72283 0.73426 0.74255 0.75127 Alpha virt. eigenvalues -- 0.75459 0.76385 0.77448 0.80277 0.80954 Alpha virt. eigenvalues -- 0.83229 0.85843 0.86564 0.88229 0.89261 Alpha virt. eigenvalues -- 0.92232 0.94136 0.95544 0.97453 0.98419 Alpha virt. eigenvalues -- 1.03990 1.05319 1.06674 1.08561 1.09057 Alpha virt. eigenvalues -- 1.13103 1.14726 1.15532 1.18225 1.18946 Alpha virt. eigenvalues -- 1.23357 1.23903 1.25470 1.27076 1.28446 Alpha virt. eigenvalues -- 1.29375 1.31101 1.32949 1.35498 1.36897 Alpha virt. eigenvalues -- 1.38135 1.38564 1.39961 1.43567 1.44086 Alpha virt. eigenvalues -- 1.46123 1.47667 1.48679 1.51039 1.52518 Alpha virt. eigenvalues -- 1.57139 1.65103 1.68292 1.69484 1.72945 Alpha virt. eigenvalues -- 1.73892 1.77949 1.79957 1.80574 1.82425 Alpha virt. eigenvalues -- 1.84294 1.86672 1.87313 1.88350 1.89859 Alpha virt. eigenvalues -- 1.91680 1.93594 1.97939 1.99922 2.02081 Alpha virt. eigenvalues -- 2.02904 2.07589 2.09210 2.12065 2.14113 Alpha virt. eigenvalues -- 2.16166 2.18059 2.19695 2.21546 2.22859 Alpha virt. eigenvalues -- 2.23699 2.25762 2.27147 2.28587 2.30702 Alpha virt. eigenvalues -- 2.32609 2.33629 2.35005 2.37608 2.38644 Alpha virt. eigenvalues -- 2.39594 2.42682 2.43666 2.46518 2.47324 Alpha virt. eigenvalues -- 2.51833 2.56415 2.57194 2.60872 2.64485 Alpha virt. eigenvalues -- 2.70406 2.73803 2.75564 2.76778 2.78107 Alpha virt. eigenvalues -- 2.80002 2.80973 2.81562 2.83504 2.84830 Alpha virt. eigenvalues -- 2.87109 2.90124 2.91210 2.98216 3.03596 Alpha virt. eigenvalues -- 3.12096 3.20681 3.21814 3.23828 3.26791 Alpha virt. eigenvalues -- 3.27651 3.28759 3.29497 3.32877 3.35972 Alpha virt. eigenvalues -- 3.40592 3.41886 3.43957 3.44730 3.47395 Alpha virt. eigenvalues -- 3.49590 3.51036 3.52627 3.54751 3.55455 Alpha virt. eigenvalues -- 3.55909 3.58761 3.60685 3.60848 3.63624 Alpha virt. eigenvalues -- 3.65339 3.65853 3.69923 3.72942 3.73970 Alpha virt. eigenvalues -- 3.80069 3.81733 3.85874 3.90928 3.93781 Alpha virt. eigenvalues -- 4.18916 4.19762 4.21149 4.23250 4.23790 Alpha virt. eigenvalues -- 4.27788 4.31084 4.39797 4.41932 4.42225 Alpha virt. eigenvalues -- 4.46389 5.97225 6.40396 6.43813 6.49442 Alpha virt. eigenvalues -- 9.10159 9.10303 9.23277 9.27076 9.46459 Alpha virt. eigenvalues -- 11.54710 11.66536 11.74059 23.85185 23.89647 Alpha virt. eigenvalues -- 23.96532 23.99480 24.01450 24.04325 66.89346 Alpha virt. eigenvalues -- 141.47459 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.762271 0.238735 0.013930 -0.053652 0.041243 -0.024136 2 Si 0.238735 11.529230 0.297770 -0.063528 -0.042477 0.001720 3 C 0.013930 0.297770 5.730558 0.092225 -0.066712 0.012204 4 C -0.053652 -0.063528 0.092225 5.301427 0.125163 -0.032763 5 C 0.041243 -0.042477 -0.066712 0.125163 5.384165 0.399300 6 H -0.024136 0.001720 0.012204 -0.032763 0.399300 0.608475 7 H -0.081811 0.018616 -0.009903 -0.049467 0.463872 -0.040316 8 H -0.008225 0.014263 -0.070131 0.453563 -0.054604 -0.008744 9 H 0.018826 0.003674 -0.018778 0.396306 -0.042706 -0.000699 10 H -0.015237 -0.006655 0.400749 -0.056265 0.020277 -0.000147 11 H 0.000987 -0.034201 0.383829 -0.018301 0.013547 -0.000185 12 F 0.049228 0.290670 0.017281 -0.008090 -0.025495 -0.000069 13 C -0.030260 0.268307 -0.077306 0.071094 -0.017108 -0.001004 14 C 0.043427 -0.113673 -0.003953 0.004225 -0.016955 -0.000154 15 H -0.001475 -0.002914 -0.000640 -0.000455 -0.000481 0.000001 16 H 0.000493 0.007121 0.000732 0.000310 -0.000078 -0.000000 17 H -0.005034 0.000267 -0.001966 -0.000502 0.001973 0.000007 18 H -0.000513 -0.031350 -0.010834 0.001041 0.001497 0.000008 19 H -0.000906 0.001577 0.007516 -0.006385 -0.001780 0.000031 20 H 0.396336 -0.029295 -0.001269 0.014105 -0.015473 -0.001324 21 H 0.374031 -0.010565 -0.014390 0.013567 -0.035652 -0.012340 7 8 9 10 11 12 1 C -0.081811 -0.008225 0.018826 -0.015237 0.000987 0.049228 2 Si 0.018616 0.014263 0.003674 -0.006655 -0.034201 0.290670 3 C -0.009903 -0.070131 -0.018778 0.400749 0.383829 0.017281 4 C -0.049467 0.453563 0.396306 -0.056265 -0.018301 -0.008090 5 C 0.463872 -0.054604 -0.042706 0.020277 0.013547 -0.025495 6 H -0.040316 -0.008744 -0.000699 -0.000147 -0.000185 -0.000069 7 H 0.588013 0.007971 -0.007853 0.000815 -0.000246 -0.000651 8 H 0.007971 0.604614 -0.040331 0.007616 -0.010831 -0.000155 9 H -0.007853 -0.040331 0.605009 -0.011539 -0.000671 -0.000045 10 H 0.000815 0.007616 -0.011539 0.562991 -0.030077 -0.001545 11 H -0.000246 -0.010831 -0.000671 -0.030077 0.575046 0.000669 12 F -0.000651 -0.000155 -0.000045 -0.001545 0.000669 9.253416 13 C 0.000852 -0.001096 -0.001458 -0.001235 0.001451 -0.023635 14 C -0.000692 -0.000122 0.000348 -0.001714 0.002819 -0.020450 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003340 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000016 -0.000237 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000502 18 H 0.000003 0.000056 -0.000001 0.000029 0.001389 -0.003678 19 H 0.000000 0.000170 0.000022 0.000037 0.000437 0.002378 20 H -0.008431 -0.000139 -0.000178 0.000020 0.000007 -0.002594 21 H 0.007514 0.001009 -0.000135 -0.000136 -0.000177 0.000631 13 14 15 16 17 18 1 C -0.030260 0.043427 -0.001475 0.000493 -0.005034 -0.000513 2 Si 0.268307 -0.113673 -0.002914 0.007121 0.000267 -0.031350 3 C -0.077306 -0.003953 -0.000640 0.000732 -0.001966 -0.010834 4 C 0.071094 0.004225 -0.000455 0.000310 -0.000502 0.001041 5 C -0.017108 -0.016955 -0.000481 -0.000078 0.001973 0.001497 6 H -0.001004 -0.000154 0.000001 -0.000000 0.000007 0.000008 7 H 0.000852 -0.000692 0.000003 -0.000000 0.000006 0.000003 8 H -0.001096 -0.000122 0.000003 -0.000001 0.000010 0.000056 9 H -0.001458 0.000348 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001235 -0.001714 0.000006 0.000004 0.000001 0.000029 11 H 0.001451 0.002819 0.000005 -0.000016 0.000015 0.001389 12 F -0.023635 -0.020450 0.003340 -0.000237 -0.000502 -0.003678 13 C 5.538639 0.071789 -0.069839 -0.029037 -0.045376 0.414011 14 C 0.071789 5.341962 0.445286 0.396333 0.415257 -0.027317 15 H -0.069839 0.445286 0.548225 -0.031253 -0.031752 -0.005169 16 H -0.029037 0.396333 -0.031253 0.587364 -0.032710 -0.007540 17 H -0.045376 0.415257 -0.031752 -0.032710 0.577077 0.007508 18 H 0.414011 -0.027317 -0.005169 -0.007540 0.007508 0.572415 19 H 0.377638 -0.039907 0.007495 -0.007881 -0.005888 -0.035245 20 H -0.004209 0.001977 0.000073 0.000009 -0.000201 -0.000099 21 H 0.009894 -0.002892 0.000086 -0.000100 0.000585 -0.000048 19 20 21 1 C -0.000906 0.396336 0.374031 2 Si 0.001577 -0.029295 -0.010565 3 C 0.007516 -0.001269 -0.014390 4 C -0.006385 0.014105 0.013567 5 C -0.001780 -0.015473 -0.035652 6 H 0.000031 -0.001324 -0.012340 7 H 0.000000 -0.008431 0.007514 8 H 0.000170 -0.000139 0.001009 9 H 0.000022 -0.000178 -0.000135 10 H 0.000037 0.000020 -0.000136 11 H 0.000437 0.000007 -0.000177 12 F 0.002378 -0.002594 0.000631 13 C 0.377638 -0.004209 0.009894 14 C -0.039907 0.001977 -0.002892 15 H 0.007495 0.000073 0.000086 16 H -0.007881 0.000009 -0.000100 17 H -0.005888 -0.000201 0.000585 18 H -0.035245 -0.000099 -0.000048 19 H 0.580160 0.000100 -0.000068 20 H 0.000100 0.560871 -0.031770 21 H -0.000068 -0.031770 0.577829 Mulliken charges: 1 1 C -0.718259 2 Si 1.662709 3 C -0.680912 4 C -0.183617 5 C -0.131513 6 H 0.100134 7 H 0.111704 8 H 0.105104 9 H 0.100208 10 H 0.132004 11 H 0.114503 12 F -0.530468 13 C -0.452112 14 C -0.495593 15 H 0.139452 16 H 0.116486 17 H 0.121225 18 H 0.123837 19 H 0.120495 20 H 0.121485 21 H 0.123127 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473648 2 Si 1.662709 3 C -0.434405 4 C 0.021695 5 C 0.080325 12 F -0.530468 13 C -0.207780 14 C -0.118429 APT charges: 1 1 C -0.294182 2 Si 1.580976 3 C -0.291209 4 C 0.115258 5 C 0.120422 6 H -0.059489 7 H -0.039912 8 H -0.044852 9 H -0.054523 10 H -0.019764 11 H -0.002850 12 F -0.695773 13 C -0.276290 14 C 0.091117 15 H -0.007759 16 H -0.047001 17 H -0.015080 18 H -0.025831 19 H -0.014263 20 H -0.008567 21 H -0.010427 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313176 2 Si 1.580976 3 C -0.313822 4 C 0.015883 5 C 0.021020 12 F -0.695773 13 C -0.316384 14 C 0.021277 Electronic spatial extent (au): = 1312.6888 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3909 Y= 0.5067 Z= -1.7676 Tot= 1.8799 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2735 YY= -57.9095 ZZ= -60.6623 XY= 0.3338 XZ= -1.9498 YZ= 1.3295 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3416 YY= 0.7056 ZZ= -2.0472 XY= 0.3338 XZ= -1.9498 YZ= 1.3295 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0461 YYY= -6.4374 ZZZ= 4.9964 XYY= 2.1276 XXY= -3.3101 XXZ= 4.4288 XZZ= -1.2508 YZZ= 2.0502 YYZ= 3.0967 XYZ= 2.4176 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.5690 YYYY= -363.2818 ZZZZ= -289.0079 XXXY= -7.6161 XXXZ= 3.9362 YYYX= -6.2901 YYYZ= -8.9060 ZZZX= 2.3200 ZZZY= -3.1265 XXYY= -256.1570 XXZZ= -242.1335 YYZZ= -107.1342 XXYZ= -5.0004 YYXZ= 1.6735 ZZXY= 1.3553 N-N= 4.849572895254D+02 E-N=-2.446265673972D+03 KE= 6.240419971855D+02 Exact polarizability: 108.067 0.764 88.492 -0.637 2.805 80.896 Approx polarizability: 132.841 -0.470 124.744 -0.216 0.461 122.099 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037727 0.000097209 -0.000098881 2 14 0.000343015 -0.000465385 0.000008145 3 6 0.000063667 0.000032135 0.000043757 4 6 -0.000143518 -0.000009487 -0.000082362 5 6 0.000099054 -0.000083727 0.000125292 6 1 0.000032583 -0.000004964 -0.000036268 7 1 -0.000009112 0.000052478 0.000022309 8 1 -0.000020341 0.000049500 0.000009016 9 1 -0.000001350 -0.000027335 -0.000022269 10 1 -0.000049631 0.000007683 -0.000016100 11 1 0.000045375 -0.000009050 0.000021176 12 9 -0.000069685 0.000039319 -0.000011224 13 6 -0.000752367 -0.000004833 -0.000356096 14 6 0.000838058 0.000085346 0.000322371 15 1 0.000086094 0.000191431 0.000062686 16 1 0.000075053 0.000202357 0.000015490 17 1 -0.000180133 -0.000068162 -0.000059875 18 1 -0.000381984 -0.000112138 0.000103210 19 1 0.000062874 -0.000024098 -0.000064313 20 1 -0.000050995 0.000010095 0.000005674 21 1 -0.000024385 0.000041625 0.000008260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000838058 RMS 0.000189763 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 24 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9697034580 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= -0.000012 -0.000009 0.000025 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) = -626.034850345 A.U. after 7 cycles NFock= 7 Conv=0.38D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51884874D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.77D+01 1.47D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.89D+00 2.42D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.37D-02 2.40D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.10D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.89D-07 4.56D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.44D-10 1.71D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.29D-13 5.00D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.31D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.48 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. ********************************************************************** Alpha occ. eigenvalues -- -66.10935 -24.64792 -10.17197 -10.17098 -10.16592 Alpha occ. eigenvalues -- -10.16078 -10.15268 -10.15254 -5.27935 -3.64014 Alpha occ. eigenvalues -- -3.63666 -3.63593 -1.16484 -0.80776 -0.76064 Alpha occ. eigenvalues -- -0.71243 -0.65180 -0.62020 -0.57009 -0.51465 Alpha occ. eigenvalues -- -0.47211 -0.46753 -0.44933 -0.44097 -0.43063 Alpha occ. eigenvalues -- -0.41339 -0.40911 -0.39106 -0.37090 -0.36563 Alpha occ. eigenvalues -- -0.35563 -0.35495 -0.33991 -0.33061 -0.28820 Alpha occ. eigenvalues -- -0.28370 Alpha virt. eigenvalues -- -0.00749 0.00511 0.01396 0.01888 0.03327 Alpha virt. eigenvalues -- 0.03656 0.04071 0.05093 0.05545 0.05893 Alpha virt. eigenvalues -- 0.06267 0.07218 0.08214 0.08567 0.08832 Alpha virt. eigenvalues -- 0.09909 0.10344 0.10763 0.11361 0.11569 Alpha virt. eigenvalues -- 0.11926 0.12466 0.12824 0.13469 0.14438 Alpha virt. eigenvalues -- 0.14672 0.15242 0.15686 0.16232 0.16396 Alpha virt. eigenvalues -- 0.17198 0.18165 0.20082 0.20564 0.20813 Alpha virt. eigenvalues -- 0.21159 0.22858 0.22939 0.24358 0.24926 Alpha virt. eigenvalues -- 0.25708 0.26256 0.26765 0.28112 0.29539 Alpha virt. eigenvalues -- 0.30330 0.30510 0.30915 0.32899 0.33452 Alpha virt. eigenvalues -- 0.33971 0.35537 0.36195 0.36940 0.37660 Alpha virt. eigenvalues -- 0.39794 0.41176 0.42063 0.42230 0.43520 Alpha virt. eigenvalues -- 0.44424 0.46196 0.46713 0.47226 0.48912 Alpha virt. eigenvalues -- 0.51207 0.51342 0.52138 0.54722 0.55170 Alpha virt. eigenvalues -- 0.55721 0.57300 0.58158 0.60251 0.60995 Alpha virt. eigenvalues -- 0.62151 0.63004 0.63688 0.63860 0.65071 Alpha virt. eigenvalues -- 0.66343 0.67076 0.67312 0.70555 0.70855 Alpha virt. eigenvalues -- 0.71890 0.72306 0.73414 0.74249 0.75115 Alpha virt. eigenvalues -- 0.75441 0.76402 0.77450 0.80256 0.80932 Alpha virt. eigenvalues -- 0.83222 0.85847 0.86584 0.88231 0.89276 Alpha virt. eigenvalues -- 0.92246 0.94093 0.95532 0.97461 0.98431 Alpha virt. eigenvalues -- 1.04004 1.05339 1.06666 1.08589 1.09052 Alpha virt. eigenvalues -- 1.13146 1.14710 1.15552 1.18222 1.18961 Alpha virt. eigenvalues -- 1.23320 1.23889 1.25441 1.27079 1.28430 Alpha virt. eigenvalues -- 1.29371 1.31077 1.32961 1.35477 1.36891 Alpha virt. eigenvalues -- 1.38129 1.38587 1.39960 1.43560 1.44085 Alpha virt. eigenvalues -- 1.46137 1.47690 1.48673 1.51040 1.52508 Alpha virt. eigenvalues -- 1.57133 1.65112 1.68306 1.69492 1.72956 Alpha virt. eigenvalues -- 1.73792 1.77982 1.80054 1.80536 1.82413 Alpha virt. eigenvalues -- 1.84307 1.86740 1.87282 1.88377 1.89865 Alpha virt. eigenvalues -- 1.91680 1.93572 1.98027 1.99862 2.02096 Alpha virt. eigenvalues -- 2.02908 2.07614 2.09205 2.12020 2.14082 Alpha virt. eigenvalues -- 2.16163 2.18113 2.19688 2.21550 2.22845 Alpha virt. eigenvalues -- 2.23697 2.25740 2.27166 2.28575 2.30667 Alpha virt. eigenvalues -- 2.32559 2.33676 2.35018 2.37578 2.38624 Alpha virt. eigenvalues -- 2.39630 2.42700 2.43714 2.46520 2.47311 Alpha virt. eigenvalues -- 2.51852 2.56404 2.57165 2.60883 2.64494 Alpha virt. eigenvalues -- 2.70424 2.73790 2.75549 2.76782 2.78145 Alpha virt. eigenvalues -- 2.80004 2.80970 2.81555 2.83516 2.84858 Alpha virt. eigenvalues -- 2.87146 2.90145 2.91201 2.98207 3.03660 Alpha virt. eigenvalues -- 3.12085 3.20658 3.21859 3.23812 3.26737 Alpha virt. eigenvalues -- 3.27629 3.28646 3.29528 3.32939 3.35918 Alpha virt. eigenvalues -- 3.40543 3.41889 3.44012 3.44734 3.47457 Alpha virt. eigenvalues -- 3.49579 3.51042 3.52602 3.54709 3.55486 Alpha virt. eigenvalues -- 3.55960 3.58740 3.60672 3.60835 3.63507 Alpha virt. eigenvalues -- 3.65246 3.65841 3.69961 3.72999 3.73968 Alpha virt. eigenvalues -- 3.80077 3.81724 3.85884 3.90983 3.93808 Alpha virt. eigenvalues -- 4.18898 4.19717 4.21159 4.23243 4.23804 Alpha virt. eigenvalues -- 4.27821 4.31115 4.39987 4.41859 4.42209 Alpha virt. eigenvalues -- 4.46387 5.97223 6.40384 6.43805 6.49430 Alpha virt. eigenvalues -- 9.10146 9.10291 9.23262 9.27067 9.46466 Alpha virt. eigenvalues -- 11.54697 11.66557 11.74056 23.85195 23.89597 Alpha virt. eigenvalues -- 23.96651 23.99406 24.01488 24.04320 66.89337 Alpha virt. eigenvalues -- 141.47451 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.761804 0.238944 0.014410 -0.053733 0.041275 -0.024271 2 Si 0.238944 11.530335 0.297899 -0.063440 -0.042856 0.001795 3 C 0.014410 0.297899 5.730296 0.092299 -0.067483 0.012095 4 C -0.053733 -0.063440 0.092299 5.301390 0.125674 -0.032503 5 C 0.041275 -0.042856 -0.067483 0.125674 5.383880 0.399142 6 H -0.024271 0.001795 0.012095 -0.032503 0.399142 0.608625 7 H -0.081918 0.018593 -0.009632 -0.049498 0.463808 -0.040304 8 H -0.007997 0.014280 -0.070105 0.453208 -0.054490 -0.008664 9 H 0.018712 0.003717 -0.019034 0.396467 -0.042471 -0.000679 10 H -0.015186 -0.006601 0.400959 -0.056512 0.020166 -0.000145 11 H 0.000885 -0.034286 0.383714 -0.018346 0.013721 -0.000185 12 F 0.049390 0.290311 0.017361 -0.008181 -0.025468 -0.000070 13 C -0.030176 0.267827 -0.077648 0.071102 -0.016859 -0.001012 14 C 0.043026 -0.112629 -0.003609 0.004091 -0.016830 -0.000149 15 H -0.001461 -0.002798 -0.000612 -0.000463 -0.000472 0.000001 16 H 0.000503 0.007016 0.000724 0.000307 -0.000075 -0.000000 17 H -0.005020 0.000093 -0.002014 -0.000487 0.001982 0.000007 18 H -0.000492 -0.031517 -0.010974 0.001056 0.001530 0.000008 19 H -0.000877 0.001280 0.007538 -0.006357 -0.001800 0.000031 20 H 0.396493 -0.029369 -0.001307 0.014222 -0.015731 -0.001325 21 H 0.374105 -0.010448 -0.014254 0.013297 -0.035601 -0.012444 7 8 9 10 11 12 1 C -0.081918 -0.007997 0.018712 -0.015186 0.000885 0.049390 2 Si 0.018593 0.014280 0.003717 -0.006601 -0.034286 0.290311 3 C -0.009632 -0.070105 -0.019034 0.400959 0.383714 0.017361 4 C -0.049498 0.453208 0.396467 -0.056512 -0.018346 -0.008181 5 C 0.463808 -0.054490 -0.042471 0.020166 0.013721 -0.025468 6 H -0.040304 -0.008664 -0.000679 -0.000145 -0.000185 -0.000070 7 H 0.588070 0.007919 -0.007740 0.000806 -0.000248 -0.000653 8 H 0.007919 0.604688 -0.040329 0.007659 -0.010914 -0.000154 9 H -0.007740 -0.040329 0.604883 -0.011608 -0.000672 -0.000046 10 H 0.000806 0.007659 -0.011608 0.563173 -0.030114 -0.001539 11 H -0.000248 -0.010914 -0.000672 -0.030114 0.575293 0.000670 12 F -0.000653 -0.000154 -0.000046 -0.001539 0.000670 9.253162 13 C 0.000835 -0.001165 -0.001456 -0.001267 0.001480 -0.023546 14 C -0.000696 -0.000122 0.000351 -0.001720 0.002826 -0.020221 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003315 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000235 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000511 18 H 0.000003 0.000058 -0.000001 0.000029 0.001412 -0.003732 19 H 0.000001 0.000172 0.000022 0.000038 0.000434 0.002374 20 H -0.008531 -0.000142 -0.000178 0.000021 0.000008 -0.002600 21 H 0.007559 0.001006 -0.000131 -0.000137 -0.000176 0.000630 13 14 15 16 17 18 1 C -0.030176 0.043026 -0.001461 0.000503 -0.005020 -0.000492 2 Si 0.267827 -0.112629 -0.002798 0.007016 0.000093 -0.031517 3 C -0.077648 -0.003609 -0.000612 0.000724 -0.002014 -0.010974 4 C 0.071102 0.004091 -0.000463 0.000307 -0.000487 0.001056 5 C -0.016859 -0.016830 -0.000472 -0.000075 0.001982 0.001530 6 H -0.001012 -0.000149 0.000001 -0.000000 0.000007 0.000008 7 H 0.000835 -0.000696 0.000003 -0.000000 0.000006 0.000003 8 H -0.001165 -0.000122 0.000003 -0.000001 0.000010 0.000058 9 H -0.001456 0.000351 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001267 -0.001720 0.000006 0.000004 0.000001 0.000029 11 H 0.001480 0.002826 0.000005 -0.000015 0.000015 0.001412 12 F -0.023546 -0.020221 0.003315 -0.000235 -0.000511 -0.003732 13 C 5.539062 0.071740 -0.069641 -0.028502 -0.046055 0.413266 14 C 0.071740 5.340337 0.445077 0.396204 0.415764 -0.026639 15 H -0.069641 0.445077 0.548150 -0.031169 -0.031764 -0.005121 16 H -0.028502 0.396204 -0.031169 0.586821 -0.032772 -0.007435 17 H -0.046055 0.415764 -0.031764 -0.032772 0.577332 0.007521 18 H 0.413266 -0.026639 -0.005121 -0.007435 0.007521 0.572322 19 H 0.377833 -0.039640 0.007455 -0.007820 -0.005912 -0.035218 20 H -0.004169 0.001974 0.000073 0.000009 -0.000205 -0.000101 21 H 0.009789 -0.002917 0.000087 -0.000100 0.000596 -0.000046 19 20 21 1 C -0.000877 0.396493 0.374105 2 Si 0.001280 -0.029369 -0.010448 3 C 0.007538 -0.001307 -0.014254 4 C -0.006357 0.014222 0.013297 5 C -0.001800 -0.015731 -0.035601 6 H 0.000031 -0.001325 -0.012444 7 H 0.000001 -0.008531 0.007559 8 H 0.000172 -0.000142 0.001006 9 H 0.000022 -0.000178 -0.000131 10 H 0.000038 0.000021 -0.000137 11 H 0.000434 0.000008 -0.000176 12 F 0.002374 -0.002600 0.000630 13 C 0.377833 -0.004169 0.009789 14 C -0.039640 0.001974 -0.002917 15 H 0.007455 0.000073 0.000087 16 H -0.007820 0.000009 -0.000100 17 H -0.005912 -0.000205 0.000596 18 H -0.035218 -0.000101 -0.000046 19 H 0.579717 0.000101 -0.000067 20 H 0.000101 0.561252 -0.031862 21 H -0.000067 -0.031862 0.578193 Mulliken charges: 1 1 C -0.718416 2 Si 1.661853 3 C -0.680619 4 C -0.183594 5 C -0.131042 6 H 0.100046 7 H 0.111615 8 H 0.105080 9 H 0.100194 10 H 0.131968 11 H 0.114492 12 F -0.530256 13 C -0.451437 14 C -0.496217 15 H 0.139326 16 H 0.116538 17 H 0.121413 18 H 0.124071 19 H 0.120695 20 H 0.121368 21 H 0.122921 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.474127 2 Si 1.661853 3 C -0.434159 4 C 0.021680 5 C 0.080619 12 F -0.530256 13 C -0.206670 14 C -0.118939 APT charges: 1 1 C -0.294007 2 Si 1.580812 3 C -0.290839 4 C 0.115271 5 C 0.120521 6 H -0.059669 7 H -0.039933 8 H -0.044839 9 H -0.054501 10 H -0.019832 11 H -0.002978 12 F -0.695669 13 C -0.276679 14 C 0.091263 15 H -0.007647 16 H -0.046647 17 H -0.015208 18 H -0.026164 19 H -0.013912 20 H -0.008729 21 H -0.010613 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313350 2 Si 1.580812 3 C -0.313649 4 C 0.015931 5 C 0.020919 12 F -0.695669 13 C -0.316755 14 C 0.021762 Electronic spatial extent (au): = 1312.6227 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3858 Y= 0.5016 Z= -1.7659 Tot= 1.8759 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2888 YY= -57.9098 ZZ= -60.6555 XY= 0.3496 XZ= -1.9445 YZ= 1.3278 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3293 YY= 0.7082 ZZ= -2.0375 XY= 0.3496 XZ= -1.9445 YZ= 1.3278 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1549 YYY= -6.4644 ZZZ= 4.9967 XYY= 2.0987 XXY= -3.2843 XXZ= 4.4372 XZZ= -1.2414 YZZ= 2.0538 YYZ= 3.0992 XYZ= 2.3841 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.3324 YYYY= -363.3803 ZZZZ= -289.0014 XXXY= -7.2829 XXXZ= 3.9265 YYYX= -6.4217 YYYZ= -8.9547 ZZZX= 2.2932 ZZZY= -3.1724 XXYY= -256.1817 XXZZ= -242.0883 YYZZ= -107.1663 XXYZ= -5.0538 YYXZ= 1.6738 ZZXY= 1.3750 N-N= 4.849697034580D+02 E-N=-2.446289837076D+03 KE= 6.240426348904D+02 Exact polarizability: 108.041 0.781 88.504 -0.638 2.818 80.902 Approx polarizability: 132.799 -0.441 124.770 -0.218 0.480 122.111 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000705744 0.000162959 -0.000015682 2 14 -0.000044067 0.000175321 -0.000012175 3 6 0.000578094 -0.000554422 0.000161198 4 6 -0.000311426 0.001076280 0.000307810 5 6 -0.000677869 -0.000815361 -0.000440864 6 1 -0.000093132 -0.000118873 -0.000097213 7 1 -0.000105814 -0.000074942 -0.000055603 8 1 -0.000084048 0.000148927 0.000037689 9 1 -0.000050938 0.000152727 0.000075704 10 1 0.000019626 -0.000021452 0.000020486 11 1 0.000036018 -0.000057323 0.000018885 12 9 -0.000006568 -0.000029685 0.000022831 13 6 -0.000420790 -0.000446554 -0.000253480 14 6 0.000105956 0.000379646 0.000373218 15 1 0.000108307 0.000031424 -0.000000931 16 1 -0.000067170 -0.000082616 -0.000055777 17 1 0.000112718 0.000062056 -0.000009094 18 1 0.000053174 -0.000004347 -0.000040854 19 1 0.000036518 -0.000004315 -0.000032416 20 1 0.000036425 0.000017689 0.000001316 21 1 0.000069242 0.000002859 -0.000005050 ------------------------------------------------------------------- Cartesian Forces: Max 0.001076280 RMS 0.000276278 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 25 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9076891862 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= 0.000012 0.000009 -0.000025 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) = -626.034850344 A.U. after 7 cycles NFock= 7 Conv=0.39D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51460705D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.48D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.37D-02 2.39D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.26D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.85D-07 4.57D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.41D-10 1.69D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.26D-13 4.86D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.27D-16 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.51 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. ********************************************************************** Alpha occ. eigenvalues -- -66.10926 -24.64782 -10.17197 -10.17101 -10.16604 Alpha occ. eigenvalues -- -10.16084 -10.15292 -10.15267 -5.27927 -3.64006 Alpha occ. eigenvalues -- -3.63658 -3.63585 -1.16471 -0.80772 -0.76024 Alpha occ. eigenvalues -- -0.71164 -0.65240 -0.62033 -0.57004 -0.51455 Alpha occ. eigenvalues -- -0.47202 -0.46750 -0.44915 -0.44084 -0.43041 Alpha occ. eigenvalues -- -0.41321 -0.40897 -0.39067 -0.37110 -0.36567 Alpha occ. eigenvalues -- -0.35570 -0.35444 -0.34027 -0.33076 -0.28835 Alpha occ. eigenvalues -- -0.28374 Alpha virt. eigenvalues -- -0.00749 0.00507 0.01398 0.01892 0.03325 Alpha virt. eigenvalues -- 0.03658 0.04073 0.05094 0.05550 0.05896 Alpha virt. eigenvalues -- 0.06265 0.07218 0.08216 0.08560 0.08834 Alpha virt. eigenvalues -- 0.09915 0.10349 0.10759 0.11363 0.11570 Alpha virt. eigenvalues -- 0.11920 0.12471 0.12821 0.13476 0.14437 Alpha virt. eigenvalues -- 0.14672 0.15237 0.15685 0.16231 0.16393 Alpha virt. eigenvalues -- 0.17197 0.18170 0.20078 0.20530 0.20799 Alpha virt. eigenvalues -- 0.21161 0.22852 0.22944 0.24342 0.24937 Alpha virt. eigenvalues -- 0.25708 0.26268 0.26753 0.28050 0.29509 Alpha virt. eigenvalues -- 0.30313 0.30518 0.30942 0.32899 0.33454 Alpha virt. eigenvalues -- 0.33966 0.35516 0.36187 0.36944 0.37656 Alpha virt. eigenvalues -- 0.39799 0.41178 0.42059 0.42239 0.43482 Alpha virt. eigenvalues -- 0.44427 0.46180 0.46706 0.47205 0.48894 Alpha virt. eigenvalues -- 0.51198 0.51348 0.52126 0.54719 0.55208 Alpha virt. eigenvalues -- 0.55730 0.57292 0.58144 0.60229 0.60987 Alpha virt. eigenvalues -- 0.62155 0.62990 0.63677 0.63861 0.65075 Alpha virt. eigenvalues -- 0.66344 0.67076 0.67329 0.70546 0.70840 Alpha virt. eigenvalues -- 0.71911 0.72289 0.73415 0.74237 0.75119 Alpha virt. eigenvalues -- 0.75445 0.76412 0.77440 0.80271 0.80933 Alpha virt. eigenvalues -- 0.83220 0.85838 0.86590 0.88226 0.89269 Alpha virt. eigenvalues -- 0.92236 0.94051 0.95537 0.97469 0.98417 Alpha virt. eigenvalues -- 1.04015 1.05339 1.06669 1.08538 1.09030 Alpha virt. eigenvalues -- 1.13102 1.14728 1.15502 1.18233 1.18938 Alpha virt. eigenvalues -- 1.23317 1.23893 1.25454 1.27044 1.28453 Alpha virt. eigenvalues -- 1.29365 1.31077 1.32933 1.35475 1.36862 Alpha virt. eigenvalues -- 1.38148 1.38564 1.39955 1.43553 1.44080 Alpha virt. eigenvalues -- 1.46129 1.47679 1.48682 1.51030 1.52509 Alpha virt. eigenvalues -- 1.57116 1.65108 1.68278 1.69473 1.72971 Alpha virt. eigenvalues -- 1.73773 1.77922 1.79994 1.80544 1.82444 Alpha virt. eigenvalues -- 1.84275 1.86643 1.87267 1.88367 1.89888 Alpha virt. eigenvalues -- 1.91684 1.93553 1.98021 1.99905 2.02039 Alpha virt. eigenvalues -- 2.02909 2.07591 2.09209 2.11984 2.14082 Alpha virt. eigenvalues -- 2.16134 2.18094 2.19679 2.21547 2.22860 Alpha virt. eigenvalues -- 2.23689 2.25764 2.27127 2.28582 2.30719 Alpha virt. eigenvalues -- 2.32601 2.33612 2.34999 2.37582 2.38644 Alpha virt. eigenvalues -- 2.39575 2.42689 2.43685 2.46492 2.47287 Alpha virt. eigenvalues -- 2.51769 2.56422 2.57226 2.60915 2.64444 Alpha virt. eigenvalues -- 2.70404 2.73799 2.75542 2.76771 2.78069 Alpha virt. eigenvalues -- 2.80020 2.80925 2.81529 2.83450 2.84806 Alpha virt. eigenvalues -- 2.87080 2.90096 2.91220 2.98244 3.03540 Alpha virt. eigenvalues -- 3.11974 3.20627 3.21755 3.23602 3.26823 Alpha virt. eigenvalues -- 3.27643 3.28689 3.29395 3.32892 3.36028 Alpha virt. eigenvalues -- 3.40641 3.41879 3.44020 3.44735 3.47364 Alpha virt. eigenvalues -- 3.49545 3.51113 3.52602 3.54729 3.55474 Alpha virt. eigenvalues -- 3.55874 3.58809 3.60687 3.60873 3.63704 Alpha virt. eigenvalues -- 3.65453 3.65886 3.69877 3.72897 3.73946 Alpha virt. eigenvalues -- 3.80095 3.81744 3.85850 3.90870 3.93684 Alpha virt. eigenvalues -- 4.18906 4.19708 4.21131 4.23232 4.23788 Alpha virt. eigenvalues -- 4.27790 4.31072 4.39353 4.41356 4.42199 Alpha virt. eigenvalues -- 4.46406 5.97232 6.40397 6.43808 6.49440 Alpha virt. eigenvalues -- 9.10156 9.10301 9.23279 9.27071 9.46466 Alpha virt. eigenvalues -- 11.54728 11.66563 11.74024 23.85172 23.89470 Alpha virt. eigenvalues -- 23.96401 23.99553 24.01458 24.04329 66.89352 Alpha virt. eigenvalues -- 141.47470 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.760463 0.238524 0.013922 -0.053698 0.043203 -0.024121 2 Si 0.238524 11.528226 0.297541 -0.063096 -0.042787 0.001681 3 C 0.013922 0.297541 5.728923 0.093289 -0.066485 0.012223 4 C -0.053698 -0.063096 0.093289 5.300822 0.125010 -0.032729 5 C 0.043203 -0.042787 -0.066485 0.125010 5.382461 0.399153 6 H -0.024121 0.001681 0.012223 -0.032729 0.399153 0.608657 7 H -0.081589 0.018651 -0.010001 -0.049577 0.463931 -0.040314 8 H -0.008476 0.014340 -0.069946 0.453589 -0.054606 -0.008875 9 H 0.018839 0.003617 -0.018727 0.396357 -0.042773 -0.000719 10 H -0.015302 -0.006579 0.400660 -0.056056 0.020253 -0.000149 11 H 0.001024 -0.034141 0.383676 -0.018153 0.013482 -0.000186 12 F 0.049098 0.290623 0.017248 -0.008197 -0.025274 -0.000069 13 C -0.029934 0.268151 -0.077159 0.070944 -0.017393 -0.000984 14 C 0.043036 -0.112862 -0.003852 0.004158 -0.016719 -0.000155 15 H -0.001431 -0.002905 -0.000630 -0.000452 -0.000463 0.000001 16 H 0.000496 0.007113 0.000733 0.000307 -0.000077 -0.000000 17 H -0.005023 0.000134 -0.001989 -0.000491 0.001943 0.000007 18 H -0.000502 -0.031342 -0.010868 0.001011 0.001526 0.000008 19 H -0.000919 0.001399 0.007456 -0.006309 -0.001738 0.000031 20 H 0.396423 -0.029225 -0.001260 0.014082 -0.015596 -0.001312 21 H 0.373893 -0.010548 -0.014332 0.013457 -0.035296 -0.012292 7 8 9 10 11 12 1 C -0.081589 -0.008476 0.018839 -0.015302 0.001024 0.049098 2 Si 0.018651 0.014340 0.003617 -0.006579 -0.034141 0.290623 3 C -0.010001 -0.069946 -0.018727 0.400660 0.383676 0.017248 4 C -0.049577 0.453589 0.396357 -0.056056 -0.018153 -0.008197 5 C 0.463931 -0.054606 -0.042773 0.020253 0.013482 -0.025274 6 H -0.040314 -0.008875 -0.000719 -0.000149 -0.000186 -0.000069 7 H 0.587960 0.008014 -0.007929 0.000821 -0.000243 -0.000650 8 H 0.008014 0.604557 -0.040334 0.007568 -0.010698 -0.000154 9 H -0.007929 -0.040334 0.605018 -0.011472 -0.000666 -0.000045 10 H 0.000821 0.007568 -0.011472 0.562914 -0.030064 -0.001554 11 H -0.000243 -0.010698 -0.000666 -0.030064 0.574949 0.000668 12 F -0.000650 -0.000154 -0.000045 -0.001554 0.000668 9.253243 13 C 0.000844 -0.001091 -0.001450 -0.001252 0.001455 -0.023458 14 C -0.000689 -0.000121 0.000345 -0.001708 0.002821 -0.020152 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003280 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000234 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000505 18 H 0.000003 0.000057 -0.000001 0.000029 0.001405 -0.003713 19 H 0.000000 0.000169 0.000022 0.000037 0.000432 0.002358 20 H -0.008371 -0.000137 -0.000179 0.000020 0.000006 -0.002600 21 H 0.007466 0.001018 -0.000136 -0.000135 -0.000177 0.000631 13 14 15 16 17 18 1 C -0.029934 0.043036 -0.001431 0.000496 -0.005023 -0.000502 2 Si 0.268151 -0.112862 -0.002905 0.007113 0.000134 -0.031342 3 C -0.077159 -0.003852 -0.000630 0.000733 -0.001989 -0.010868 4 C 0.070944 0.004158 -0.000452 0.000307 -0.000491 0.001011 5 C -0.017393 -0.016719 -0.000463 -0.000077 0.001943 0.001526 6 H -0.000984 -0.000155 0.000001 -0.000000 0.000007 0.000008 7 H 0.000844 -0.000689 0.000003 -0.000000 0.000006 0.000003 8 H -0.001091 -0.000121 0.000003 -0.000001 0.000010 0.000057 9 H -0.001450 0.000345 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001252 -0.001708 0.000006 0.000004 0.000001 0.000029 11 H 0.001455 0.002821 0.000005 -0.000015 0.000015 0.001405 12 F -0.023458 -0.020152 0.003280 -0.000234 -0.000505 -0.003713 13 C 5.536760 0.073833 -0.069013 -0.029042 -0.045527 0.413545 14 C 0.073833 5.338516 0.444844 0.396352 0.415515 -0.026896 15 H -0.069013 0.444844 0.547796 -0.031141 -0.031758 -0.005068 16 H -0.029042 0.396352 -0.031141 0.586983 -0.032731 -0.007442 17 H -0.045527 0.415515 -0.031758 -0.032731 0.576949 0.007456 18 H 0.413545 -0.026896 -0.005068 -0.007442 0.007456 0.572176 19 H 0.377966 -0.039625 0.007393 -0.007829 -0.005855 -0.035209 20 H -0.004178 0.001969 0.000072 0.000009 -0.000201 -0.000100 21 H 0.009854 -0.002912 0.000086 -0.000100 0.000591 -0.000047 19 20 21 1 C -0.000919 0.396423 0.373893 2 Si 0.001399 -0.029225 -0.010548 3 C 0.007456 -0.001260 -0.014332 4 C -0.006309 0.014082 0.013457 5 C -0.001738 -0.015596 -0.035296 6 H 0.000031 -0.001312 -0.012292 7 H 0.000000 -0.008371 0.007466 8 H 0.000169 -0.000137 0.001018 9 H 0.000022 -0.000179 -0.000136 10 H 0.000037 0.000020 -0.000135 11 H 0.000432 0.000006 -0.000177 12 F 0.002358 -0.002600 0.000631 13 C 0.377966 -0.004178 0.009854 14 C -0.039625 0.001969 -0.002912 15 H 0.007393 0.000072 0.000086 16 H -0.007829 0.000009 -0.000100 17 H -0.005855 -0.000201 0.000591 18 H -0.035209 -0.000100 -0.000047 19 H 0.579536 0.000100 -0.000066 20 H 0.000100 0.560862 -0.031768 21 H -0.000066 -0.031768 0.577772 Mulliken charges: 1 1 C -0.717927 2 Si 1.663484 3 C -0.680423 4 C -0.184271 5 C -0.131755 6 H 0.100143 7 H 0.111661 8 H 0.105114 9 H 0.100231 10 H 0.131957 11 H 0.114407 12 F -0.530543 13 C -0.452872 14 C -0.495697 15 H 0.139371 16 H 0.116616 17 H 0.121454 18 H 0.123971 19 H 0.120652 20 H 0.121385 21 H 0.123042 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473501 2 Si 1.663484 3 C -0.434058 4 C 0.021074 5 C 0.080049 12 F -0.530543 13 C -0.208249 14 C -0.118256 APT charges: 1 1 C -0.294339 2 Si 1.581503 3 C -0.291534 4 C 0.115262 5 C 0.120410 6 H -0.059556 7 H -0.039920 8 H -0.044868 9 H -0.054465 10 H -0.019721 11 H -0.002852 12 F -0.695630 13 C -0.276945 14 C 0.091011 15 H -0.007628 16 H -0.046857 17 H -0.015133 18 H -0.025971 19 H -0.013762 20 H -0.008596 21 H -0.010411 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313346 2 Si 1.581503 3 C -0.314107 4 C 0.015929 5 C 0.020935 12 F -0.695630 13 C -0.316678 14 C 0.021393 Electronic spatial extent (au): = 1312.8835 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3897 Y= 0.5070 Z= -1.7679 Tot= 1.8800 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2593 YY= -57.9154 ZZ= -60.6573 XY= 0.3402 XZ= -1.9470 YZ= 1.3211 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3513 YY= 0.6953 ZZ= -2.0466 XY= 0.3402 XZ= -1.9470 YZ= 1.3211 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0229 YYY= -6.4705 ZZZ= 4.9890 XYY= 2.1419 XXY= -3.2567 XXZ= 4.4474 XZZ= -1.2277 YZZ= 2.0616 YYZ= 3.0917 XYZ= 2.4266 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.5226 YYYY= -363.3983 ZZZZ= -288.9528 XXXY= -7.5123 XXXZ= 4.0052 YYYX= -6.3274 YYYZ= -8.8792 ZZZX= 2.2456 ZZZY= -3.1162 XXYY= -256.2998 XXZZ= -242.1063 YYZZ= -107.1451 XXYZ= -5.0607 YYXZ= 1.6673 ZZXY= 1.3413 N-N= 4.849076891862D+02 E-N=-2.446163565806D+03 KE= 6.240362995786D+02 Exact polarizability: 108.110 0.778 88.516 -0.628 2.794 80.897 Approx polarizability: 132.897 -0.451 124.785 -0.200 0.442 122.093 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000699352 -0.000161669 0.000016072 2 14 0.000044142 -0.000175415 0.000012005 3 6 -0.000572155 0.000548830 -0.000159874 4 6 0.000305023 -0.001080632 -0.000318735 5 6 0.000671424 0.000821826 0.000448959 6 1 0.000092475 0.000118015 0.000098302 7 1 0.000105210 0.000073189 0.000055610 8 1 0.000084086 -0.000148765 -0.000038036 9 1 0.000051330 -0.000153897 -0.000077333 10 1 -0.000018920 0.000020526 -0.000021962 11 1 -0.000034749 0.000057331 -0.000020213 12 9 0.000006500 0.000028731 -0.000023277 13 6 0.000418287 0.000444390 0.000251442 14 6 -0.000102291 -0.000375611 -0.000371451 15 1 -0.000108426 -0.000030507 0.000000908 16 1 0.000065363 0.000084715 0.000058049 17 1 -0.000112557 -0.000061656 0.000010388 18 1 -0.000052673 0.000006155 0.000040488 19 1 -0.000036047 0.000005808 0.000032995 20 1 -0.000037034 -0.000018629 -0.000000283 21 1 -0.000069636 -0.000002735 0.000005947 ------------------------------------------------------------------- Cartesian Forces: Max 0.001080632 RMS 0.000275957 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 25 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9663307845 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= -0.000091 0.000005 0.000037 Rot= 1.000000 -0.000005 0.000010 -0.000007 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) = -626.034850288 A.U. after 7 cycles NFock= 7 Conv=0.51D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51604519D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.47D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.42D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.37D-02 2.40D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.14D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.85D-07 4.60D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.41D-10 1.69D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.26D-13 4.86D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.26D-16 1.82D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.49 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. ********************************************************************** Alpha occ. eigenvalues -- -66.10932 -24.64788 -10.17203 -10.17102 -10.16580 Alpha occ. eigenvalues -- -10.16065 -10.15285 -10.15275 -5.27933 -3.64012 Alpha occ. eigenvalues -- -3.63664 -3.63591 -1.16479 -0.80778 -0.76074 Alpha occ. eigenvalues -- -0.71188 -0.65228 -0.62019 -0.57010 -0.51459 Alpha occ. eigenvalues -- -0.47209 -0.46756 -0.44934 -0.44099 -0.43053 Alpha occ. eigenvalues -- -0.41330 -0.40909 -0.39123 -0.37104 -0.36559 Alpha occ. eigenvalues -- -0.35538 -0.35458 -0.34016 -0.33080 -0.28820 Alpha occ. eigenvalues -- -0.28381 Alpha virt. eigenvalues -- -0.00749 0.00510 0.01396 0.01888 0.03326 Alpha virt. eigenvalues -- 0.03655 0.04071 0.05094 0.05549 0.05893 Alpha virt. eigenvalues -- 0.06267 0.07217 0.08217 0.08560 0.08836 Alpha virt. eigenvalues -- 0.09911 0.10347 0.10758 0.11365 0.11566 Alpha virt. eigenvalues -- 0.11918 0.12468 0.12821 0.13472 0.14438 Alpha virt. eigenvalues -- 0.14670 0.15238 0.15691 0.16231 0.16394 Alpha virt. eigenvalues -- 0.17201 0.18164 0.20074 0.20582 0.20802 Alpha virt. eigenvalues -- 0.21156 0.22863 0.22938 0.24358 0.24955 Alpha virt. eigenvalues -- 0.25710 0.26261 0.26763 0.28062 0.29514 Alpha virt. eigenvalues -- 0.30318 0.30514 0.30933 0.32894 0.33449 Alpha virt. eigenvalues -- 0.33963 0.35540 0.36209 0.36946 0.37671 Alpha virt. eigenvalues -- 0.39792 0.41175 0.42063 0.42234 0.43484 Alpha virt. eigenvalues -- 0.44440 0.46180 0.46712 0.47209 0.48886 Alpha virt. eigenvalues -- 0.51214 0.51349 0.52121 0.54721 0.55205 Alpha virt. eigenvalues -- 0.55707 0.57318 0.58157 0.60229 0.60996 Alpha virt. eigenvalues -- 0.62157 0.63013 0.63681 0.63865 0.65068 Alpha virt. eigenvalues -- 0.66351 0.67079 0.67326 0.70545 0.70845 Alpha virt. eigenvalues -- 0.71910 0.72302 0.73411 0.74247 0.75107 Alpha virt. eigenvalues -- 0.75440 0.76407 0.77451 0.80249 0.80940 Alpha virt. eigenvalues -- 0.83233 0.85860 0.86590 0.88222 0.89289 Alpha virt. eigenvalues -- 0.92247 0.94132 0.95540 0.97468 0.98372 Alpha virt. eigenvalues -- 1.04008 1.05330 1.06634 1.08551 1.09051 Alpha virt. eigenvalues -- 1.13148 1.14681 1.15525 1.18224 1.18970 Alpha virt. eigenvalues -- 1.23317 1.23907 1.25462 1.27095 1.28449 Alpha virt. eigenvalues -- 1.29356 1.31071 1.32943 1.35485 1.36878 Alpha virt. eigenvalues -- 1.38153 1.38569 1.39952 1.43562 1.44084 Alpha virt. eigenvalues -- 1.46137 1.47700 1.48685 1.51044 1.52513 Alpha virt. eigenvalues -- 1.57116 1.65109 1.68273 1.69487 1.72944 Alpha virt. eigenvalues -- 1.73797 1.77978 1.80071 1.80517 1.82424 Alpha virt. eigenvalues -- 1.84294 1.86685 1.87253 1.88378 1.89890 Alpha virt. eigenvalues -- 1.91672 1.93566 1.98063 1.99838 2.02035 Alpha virt. eigenvalues -- 2.02901 2.07617 2.09210 2.12021 2.14085 Alpha virt. eigenvalues -- 2.16180 2.18134 2.19699 2.21539 2.22847 Alpha virt. eigenvalues -- 2.23675 2.25733 2.27134 2.28575 2.30699 Alpha virt. eigenvalues -- 2.32565 2.33702 2.34999 2.37583 2.38639 Alpha virt. eigenvalues -- 2.39598 2.42683 2.43728 2.46498 2.47326 Alpha virt. eigenvalues -- 2.51781 2.56416 2.57215 2.60880 2.64531 Alpha virt. eigenvalues -- 2.70443 2.73799 2.75519 2.76774 2.78102 Alpha virt. eigenvalues -- 2.80026 2.80988 2.81535 2.83524 2.84813 Alpha virt. eigenvalues -- 2.87110 2.90117 2.91221 2.98235 3.03559 Alpha virt. eigenvalues -- 3.12149 3.20681 3.21780 3.23919 3.26789 Alpha virt. eigenvalues -- 3.27700 3.28560 3.29450 3.32862 3.35972 Alpha virt. eigenvalues -- 3.40527 3.41889 3.44006 3.44726 3.47446 Alpha virt. eigenvalues -- 3.49540 3.51057 3.52619 3.54742 3.55455 Alpha virt. eigenvalues -- 3.55914 3.58790 3.60678 3.60855 3.63638 Alpha virt. eigenvalues -- 3.65394 3.65859 3.69885 3.72935 3.73952 Alpha virt. eigenvalues -- 3.80067 3.81740 3.85871 3.90897 3.93736 Alpha virt. eigenvalues -- 4.18904 4.19708 4.21155 4.23252 4.23811 Alpha virt. eigenvalues -- 4.27798 4.31087 4.39662 4.41984 4.42229 Alpha virt. eigenvalues -- 4.46363 5.97232 6.40390 6.43810 6.49436 Alpha virt. eigenvalues -- 9.10150 9.10295 9.23273 9.27063 9.46468 Alpha virt. eigenvalues -- 11.54719 11.66544 11.74042 23.85173 23.89647 Alpha virt. eigenvalues -- 23.96470 23.99515 24.01493 24.04325 66.89344 Alpha virt. eigenvalues -- 141.47461 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.759622 0.239061 0.014363 -0.053869 0.042953 -0.024165 2 Si 0.239061 11.529496 0.297738 -0.063096 -0.043006 0.001731 3 C 0.014363 0.297738 5.729239 0.093194 -0.067176 0.012178 4 C -0.053869 -0.063096 0.093194 5.300422 0.125614 -0.032655 5 C 0.042953 -0.043006 -0.067176 0.125614 5.382641 0.399097 6 H -0.024165 0.001731 0.012178 -0.032655 0.399097 0.608705 7 H -0.081531 0.018612 -0.009907 -0.049529 0.463829 -0.040298 8 H -0.008327 0.014287 -0.069935 0.453450 -0.054517 -0.008822 9 H 0.018803 0.003642 -0.018753 0.396319 -0.042683 -0.000707 10 H -0.015298 -0.006600 0.400725 -0.056147 0.020279 -0.000148 11 H 0.000964 -0.034230 0.383607 -0.018104 0.013535 -0.000186 12 F 0.049304 0.290366 0.017251 -0.008175 -0.025357 -0.000069 13 C -0.029856 0.268450 -0.077412 0.071037 -0.017264 -0.000989 14 C 0.042721 -0.112701 -0.003502 0.004054 -0.016772 -0.000153 15 H -0.001470 -0.002758 -0.000609 -0.000463 -0.000467 0.000001 16 H 0.000496 0.006976 0.000718 0.000309 -0.000073 -0.000000 17 H -0.004965 0.000046 -0.002011 -0.000498 0.001983 0.000007 18 H -0.000449 -0.031690 -0.010920 0.001026 0.001540 0.000008 19 H -0.000942 0.001285 0.007493 -0.006330 -0.001768 0.000031 20 H 0.396357 -0.029269 -0.001282 0.014126 -0.015513 -0.001315 21 H 0.374193 -0.010532 -0.014271 0.013299 -0.035352 -0.012355 7 8 9 10 11 12 1 C -0.081531 -0.008327 0.018803 -0.015298 0.000964 0.049304 2 Si 0.018612 0.014287 0.003642 -0.006600 -0.034230 0.290366 3 C -0.009907 -0.069935 -0.018753 0.400725 0.383607 0.017251 4 C -0.049529 0.453450 0.396319 -0.056147 -0.018104 -0.008175 5 C 0.463829 -0.054517 -0.042683 0.020279 0.013535 -0.025357 6 H -0.040298 -0.008822 -0.000707 -0.000148 -0.000186 -0.000069 7 H 0.587930 0.007984 -0.007890 0.000815 -0.000245 -0.000650 8 H 0.007984 0.604517 -0.040321 0.007584 -0.010768 -0.000154 9 H -0.007890 -0.040321 0.604938 -0.011492 -0.000668 -0.000045 10 H 0.000815 0.007584 -0.011492 0.562816 -0.030047 -0.001542 11 H -0.000245 -0.010768 -0.000668 -0.030047 0.574955 0.000670 12 F -0.000650 -0.000154 -0.000045 -0.001542 0.000670 9.253307 13 C 0.000839 -0.001114 -0.001454 -0.001247 0.001441 -0.023481 14 C -0.000694 -0.000125 0.000350 -0.001734 0.002837 -0.020293 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003328 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000235 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000514 18 H 0.000003 0.000057 -0.000001 0.000028 0.001418 -0.003745 19 H 0.000001 0.000170 0.000022 0.000037 0.000437 0.002379 20 H -0.008393 -0.000138 -0.000178 0.000020 0.000006 -0.002608 21 H 0.007482 0.001016 -0.000135 -0.000135 -0.000176 0.000626 13 14 15 16 17 18 1 C -0.029856 0.042721 -0.001470 0.000496 -0.004965 -0.000449 2 Si 0.268450 -0.112701 -0.002758 0.006976 0.000046 -0.031690 3 C -0.077412 -0.003502 -0.000609 0.000718 -0.002011 -0.010920 4 C 0.071037 0.004054 -0.000463 0.000309 -0.000498 0.001026 5 C -0.017264 -0.016772 -0.000467 -0.000073 0.001983 0.001540 6 H -0.000989 -0.000153 0.000001 -0.000000 0.000007 0.000008 7 H 0.000839 -0.000694 0.000003 -0.000000 0.000006 0.000003 8 H -0.001114 -0.000125 0.000003 -0.000001 0.000010 0.000057 9 H -0.001454 0.000350 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001247 -0.001734 0.000006 0.000004 0.000001 0.000028 11 H 0.001441 0.002837 0.000005 -0.000015 0.000015 0.001418 12 F -0.023481 -0.020293 0.003328 -0.000235 -0.000514 -0.003745 13 C 5.539051 0.071296 -0.069944 -0.028236 -0.046373 0.413105 14 C 0.071296 5.340892 0.445197 0.396132 0.415925 -0.026496 15 H -0.069944 0.445197 0.548352 -0.031185 -0.031780 -0.005149 16 H -0.028236 0.396132 -0.031185 0.586769 -0.032800 -0.007430 17 H -0.046373 0.415925 -0.031780 -0.032800 0.577598 0.007555 18 H 0.413105 -0.026496 -0.005149 -0.007430 0.007555 0.572485 19 H 0.377832 -0.039694 0.007486 -0.007815 -0.005942 -0.035241 20 H -0.004153 0.001958 0.000073 0.000009 -0.000209 -0.000101 21 H 0.009744 -0.002892 0.000087 -0.000100 0.000597 -0.000045 19 20 21 1 C -0.000942 0.396357 0.374193 2 Si 0.001285 -0.029269 -0.010532 3 C 0.007493 -0.001282 -0.014271 4 C -0.006330 0.014126 0.013299 5 C -0.001768 -0.015513 -0.035352 6 H 0.000031 -0.001315 -0.012355 7 H 0.000001 -0.008393 0.007482 8 H 0.000170 -0.000138 0.001016 9 H 0.000022 -0.000178 -0.000135 10 H 0.000037 0.000020 -0.000135 11 H 0.000437 0.000006 -0.000176 12 F 0.002379 -0.002608 0.000626 13 C 0.377832 -0.004153 0.009744 14 C -0.039694 0.001958 -0.002892 15 H 0.007486 0.000073 0.000087 16 H -0.007815 0.000009 -0.000100 17 H -0.005942 -0.000209 0.000597 18 H -0.035241 -0.000101 -0.000045 19 H 0.579865 0.000101 -0.000065 20 H 0.000101 0.560930 -0.031816 21 H -0.000065 -0.031816 0.577850 Mulliken charges: 1 1 C -0.717964 2 Si 1.662191 3 C -0.680728 4 C -0.183983 5 C -0.131521 6 H 0.100105 7 H 0.111635 8 H 0.105145 9 H 0.100253 10 H 0.132074 11 H 0.114549 12 F -0.530361 13 C -0.451272 14 C -0.496308 15 H 0.139280 16 H 0.116479 17 H 0.121349 18 H 0.124045 19 H 0.120658 20 H 0.121396 21 H 0.122980 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473588 2 Si 1.662191 3 C -0.434106 4 C 0.021414 5 C 0.080218 12 F -0.530361 13 C -0.206568 14 C -0.119200 APT charges: 1 1 C -0.294472 2 Si 1.580921 3 C -0.291170 4 C 0.115212 5 C 0.120437 6 H -0.059644 7 H -0.039908 8 H -0.044792 9 H -0.054408 10 H -0.019621 11 H -0.002848 12 F -0.695671 13 C -0.276473 14 C 0.091402 15 H -0.007695 16 H -0.046564 17 H -0.015283 18 H -0.026344 19 H -0.014053 20 H -0.008621 21 H -0.010405 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313497 2 Si 1.580921 3 C -0.313639 4 C 0.016011 5 C 0.020885 12 F -0.695671 13 C -0.316870 14 C 0.021860 Electronic spatial extent (au): = 1312.6453 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3964 Y= 0.5017 Z= -1.7661 Tot= 1.8783 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2759 YY= -57.9160 ZZ= -60.6612 XY= 0.3476 XZ= -1.9392 YZ= 1.3177 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3418 YY= 0.7017 ZZ= -2.0435 XY= 0.3476 XZ= -1.9392 YZ= 1.3177 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0450 YYY= -6.4898 ZZZ= 4.9995 XYY= 2.1121 XXY= -3.2563 XXZ= 4.4326 XZZ= -1.2542 YZZ= 2.0612 YYZ= 3.0949 XYZ= 2.4042 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.1536 YYYY= -363.3352 ZZZZ= -288.9386 XXXY= -7.3127 XXXZ= 3.8872 YYYX= -6.3565 YYYZ= -8.8783 ZZZX= 2.3195 ZZZY= -3.1021 XXYY= -256.3093 XXZZ= -242.1150 YYZZ= -107.1294 XXYZ= -5.1135 YYXZ= 1.6894 ZZXY= 1.3827 N-N= 4.849663307845D+02 E-N=-2.446282158147D+03 KE= 6.240415565152D+02 Exact polarizability: 108.082 0.768 88.496 -0.637 2.789 80.886 Approx polarizability: 132.872 -0.460 124.760 -0.213 0.427 122.079 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000417876 -0.000179073 0.000026496 2 14 0.000277036 0.000260699 0.000004725 3 6 -0.000183286 0.000164184 -0.000193192 4 6 0.000175171 -0.000547660 -0.000070775 5 6 0.000262708 0.000485492 0.000167390 6 1 0.000020110 0.000058808 0.000069288 7 1 0.000108898 0.000061084 0.000049023 8 1 0.000032814 -0.000030067 0.000000984 9 1 0.000032610 -0.000091521 -0.000049206 10 1 -0.000057634 0.000032397 -0.000019269 11 1 -0.000025662 -0.000007646 -0.000002931 12 9 -0.000030401 -0.000016165 0.000036879 13 6 -0.000786238 -0.000877597 -0.000505897 14 6 0.000173031 0.000737836 0.000744187 15 1 0.000214208 0.000058742 -0.000004204 16 1 -0.000141558 -0.000170720 -0.000112505 17 1 0.000222775 0.000120550 -0.000020969 18 1 0.000101231 -0.000010610 -0.000076877 19 1 0.000058501 -0.000011419 -0.000059250 20 1 -0.000082866 -0.000001913 0.000005324 21 1 0.000046428 -0.000035401 0.000010779 ------------------------------------------------------------------- Cartesian Forces: Max 0.000877597 RMS 0.000256622 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 26 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9109423077 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= 0.000091 -0.000005 -0.000037 Rot= 1.000000 0.000005 -0.000010 0.000007 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) = -626.034850305 A.U. after 7 cycles NFock= 7 Conv=0.50D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51733584D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.47D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.37D-02 2.39D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.68D-04 1.22D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.89D-07 4.53D-05. 38 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.44D-10 1.71D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.27D-13 5.20D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.29D-16 1.88D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 362 with 66 vectors. Isotropic polarizability for W= 0.000000 92.50 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. ********************************************************************** Alpha occ. eigenvalues -- -66.10928 -24.64786 -10.17191 -10.17097 -10.16616 Alpha occ. eigenvalues -- -10.16098 -10.15276 -10.15245 -5.27929 -3.64008 Alpha occ. eigenvalues -- -3.63660 -3.63587 -1.16476 -0.80770 -0.76013 Alpha occ. eigenvalues -- -0.71218 -0.65192 -0.62034 -0.57003 -0.51461 Alpha occ. eigenvalues -- -0.47204 -0.46747 -0.44915 -0.44082 -0.43052 Alpha occ. eigenvalues -- -0.41330 -0.40900 -0.39050 -0.37097 -0.36570 Alpha occ. eigenvalues -- -0.35589 -0.35486 -0.34001 -0.33058 -0.28836 Alpha occ. eigenvalues -- -0.28363 Alpha virt. eigenvalues -- -0.00749 0.00508 0.01398 0.01892 0.03325 Alpha virt. eigenvalues -- 0.03659 0.04073 0.05094 0.05546 0.05895 Alpha virt. eigenvalues -- 0.06264 0.07218 0.08213 0.08567 0.08830 Alpha virt. eigenvalues -- 0.09912 0.10346 0.10765 0.11359 0.11573 Alpha virt. eigenvalues -- 0.11929 0.12469 0.12825 0.13473 0.14437 Alpha virt. eigenvalues -- 0.14674 0.15242 0.15680 0.16232 0.16395 Alpha virt. eigenvalues -- 0.17193 0.18171 0.20086 0.20512 0.20809 Alpha virt. eigenvalues -- 0.21165 0.22848 0.22945 0.24343 0.24907 Alpha virt. eigenvalues -- 0.25706 0.26263 0.26757 0.28101 0.29534 Alpha virt. eigenvalues -- 0.30326 0.30513 0.30924 0.32903 0.33458 Alpha virt. eigenvalues -- 0.33975 0.35513 0.36174 0.36938 0.37645 Alpha virt. eigenvalues -- 0.39801 0.41179 0.42059 0.42235 0.43518 Alpha virt. eigenvalues -- 0.44411 0.46196 0.46707 0.47221 0.48920 Alpha virt. eigenvalues -- 0.51191 0.51343 0.52143 0.54720 0.55173 Alpha virt. eigenvalues -- 0.55744 0.57273 0.58145 0.60251 0.60986 Alpha virt. eigenvalues -- 0.62149 0.62981 0.63685 0.63856 0.65079 Alpha virt. eigenvalues -- 0.66337 0.67073 0.67315 0.70556 0.70850 Alpha virt. eigenvalues -- 0.71891 0.72293 0.73418 0.74238 0.75127 Alpha virt. eigenvalues -- 0.75446 0.76407 0.77439 0.80278 0.80925 Alpha virt. eigenvalues -- 0.83209 0.85825 0.86584 0.88235 0.89257 Alpha virt. eigenvalues -- 0.92236 0.94011 0.95530 0.97462 0.98475 Alpha virt. eigenvalues -- 1.04011 1.05349 1.06700 1.08577 1.09030 Alpha virt. eigenvalues -- 1.13100 1.14756 1.15529 1.18232 1.18929 Alpha virt. eigenvalues -- 1.23318 1.23876 1.25432 1.27027 1.28434 Alpha virt. eigenvalues -- 1.29381 1.31082 1.32951 1.35467 1.36875 Alpha virt. eigenvalues -- 1.38125 1.38581 1.39962 1.43551 1.44081 Alpha virt. eigenvalues -- 1.46130 1.47669 1.48670 1.51026 1.52504 Alpha virt. eigenvalues -- 1.57133 1.65110 1.68311 1.69478 1.72982 Alpha virt. eigenvalues -- 1.73769 1.77922 1.79978 1.80562 1.82433 Alpha virt. eigenvalues -- 1.84287 1.86699 1.87300 1.88364 1.89861 Alpha virt. eigenvalues -- 1.91692 1.93559 1.97985 1.99931 2.02100 Alpha virt. eigenvalues -- 2.02915 2.07589 2.09204 2.11982 2.14079 Alpha virt. eigenvalues -- 2.16116 2.18073 2.19668 2.21558 2.22858 Alpha virt. eigenvalues -- 2.23711 2.25770 2.27161 2.28581 2.30686 Alpha virt. eigenvalues -- 2.32595 2.33587 2.35018 2.37576 2.38629 Alpha virt. eigenvalues -- 2.39607 2.42707 2.43668 2.46509 2.47274 Alpha virt. eigenvalues -- 2.51840 2.56411 2.57175 2.60918 2.64411 Alpha virt. eigenvalues -- 2.70386 2.73790 2.75572 2.76779 2.78112 Alpha virt. eigenvalues -- 2.79997 2.80906 2.81550 2.83438 2.84855 Alpha virt. eigenvalues -- 2.87116 2.90123 2.91200 2.98216 3.03642 Alpha virt. eigenvalues -- 3.11907 3.20608 3.21832 3.23495 3.26771 Alpha virt. eigenvalues -- 3.27572 3.28779 3.29468 3.32970 3.35972 Alpha virt. eigenvalues -- 3.40656 3.41877 3.44019 3.44748 3.47379 Alpha virt. eigenvalues -- 3.49592 3.51100 3.52584 3.54698 3.55503 Alpha virt. eigenvalues -- 3.55918 3.58762 3.60682 3.60852 3.63570 Alpha virt. eigenvalues -- 3.65301 3.65869 3.69955 3.72960 3.73961 Alpha virt. eigenvalues -- 3.80106 3.81725 3.85862 3.90956 3.93755 Alpha virt. eigenvalues -- 4.18900 4.19716 4.21134 4.23220 4.23780 Alpha virt. eigenvalues -- 4.27812 4.31101 4.39584 4.41376 4.42183 Alpha virt. eigenvalues -- 4.46374 5.97223 6.40391 6.43803 6.49434 Alpha virt. eigenvalues -- 9.10153 9.10297 9.23268 9.27075 9.46464 Alpha virt. eigenvalues -- 11.54706 11.66576 11.74038 23.85192 23.89421 Alpha virt. eigenvalues -- 23.96581 23.99443 24.01451 24.04325 66.89344 Alpha virt. eigenvalues -- 141.47461 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.762643 0.238401 0.013962 -0.053559 0.041535 -0.024227 2 Si 0.238401 11.529070 0.297699 -0.063439 -0.042637 0.001745 3 C 0.013962 0.297699 5.729961 0.092407 -0.066783 0.012139 4 C -0.053559 -0.063439 0.092407 5.301763 0.125079 -0.032574 5 C 0.041535 -0.042637 -0.066783 0.125079 5.383676 0.399201 6 H -0.024227 0.001745 0.012139 -0.032574 0.399201 0.608575 7 H -0.081975 0.018634 -0.009726 -0.049544 0.463908 -0.040320 8 H -0.008145 0.014333 -0.070115 0.453346 -0.054578 -0.008716 9 H 0.018746 0.003693 -0.019010 0.396508 -0.042558 -0.000690 10 H -0.015189 -0.006580 0.400895 -0.056422 0.020140 -0.000146 11 H 0.000946 -0.034198 0.383784 -0.018393 0.013665 -0.000185 12 F 0.049183 0.290568 0.017359 -0.008202 -0.025384 -0.000070 13 C -0.030254 0.267533 -0.077390 0.071006 -0.016987 -0.001006 14 C 0.043339 -0.112795 -0.003957 0.004194 -0.016776 -0.000150 15 H -0.001422 -0.002945 -0.000633 -0.000453 -0.000468 0.000001 16 H 0.000503 0.007153 0.000740 0.000305 -0.000080 -0.000000 17 H -0.005077 0.000179 -0.001992 -0.000480 0.001942 0.000007 18 H -0.000544 -0.031170 -0.010923 0.001042 0.001516 0.000008 19 H -0.000854 0.001394 0.007500 -0.006335 -0.001770 0.000031 20 H 0.396561 -0.029324 -0.001286 0.014177 -0.015814 -0.001322 21 H 0.373804 -0.010463 -0.014316 0.013456 -0.035545 -0.012381 7 8 9 10 11 12 1 C -0.081975 -0.008145 0.018746 -0.015189 0.000946 0.049183 2 Si 0.018634 0.014333 0.003693 -0.006580 -0.034198 0.290568 3 C -0.009726 -0.070115 -0.019010 0.400895 0.383784 0.017359 4 C -0.049544 0.453346 0.396508 -0.056422 -0.018393 -0.008202 5 C 0.463908 -0.054578 -0.042558 0.020140 0.013665 -0.025384 6 H -0.040320 -0.008716 -0.000690 -0.000146 -0.000185 -0.000070 7 H 0.588100 0.007949 -0.007778 0.000813 -0.000246 -0.000652 8 H 0.007949 0.604727 -0.040342 0.007643 -0.010843 -0.000154 9 H -0.007778 -0.040342 0.604962 -0.011588 -0.000671 -0.000046 10 H 0.000813 0.007643 -0.011588 0.563269 -0.030131 -0.001552 11 H -0.000246 -0.010843 -0.000671 -0.030131 0.575286 0.000669 12 F -0.000652 -0.000154 -0.000046 -0.001552 0.000669 9.253097 13 C 0.000840 -0.001142 -0.001452 -0.001272 0.001494 -0.023524 14 C -0.000691 -0.000119 0.000345 -0.001695 0.002810 -0.020081 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003266 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000234 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000502 18 H 0.000003 0.000057 -0.000001 0.000030 0.001400 -0.003700 19 H 0.000000 0.000172 0.000022 0.000038 0.000429 0.002354 20 H -0.008508 -0.000141 -0.000178 0.000020 0.000007 -0.002592 21 H 0.007542 0.001009 -0.000133 -0.000137 -0.000177 0.000634 13 14 15 16 17 18 1 C -0.030254 0.043339 -0.001422 0.000503 -0.005077 -0.000544 2 Si 0.267533 -0.112795 -0.002945 0.007153 0.000179 -0.031170 3 C -0.077390 -0.003957 -0.000633 0.000740 -0.001992 -0.010923 4 C 0.071006 0.004194 -0.000453 0.000305 -0.000480 0.001042 5 C -0.016987 -0.016776 -0.000468 -0.000080 0.001942 0.001516 6 H -0.001006 -0.000150 0.000001 -0.000000 0.000007 0.000008 7 H 0.000840 -0.000691 0.000003 -0.000000 0.000006 0.000003 8 H -0.001142 -0.000119 0.000003 -0.000001 0.000010 0.000057 9 H -0.001452 0.000345 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001272 -0.001695 0.000006 0.000004 0.000001 0.000030 11 H 0.001494 0.002810 0.000005 -0.000015 0.000015 0.001400 12 F -0.023524 -0.020081 0.003266 -0.000234 -0.000502 -0.003700 13 C 5.536791 0.074259 -0.068711 -0.029309 -0.045214 0.413701 14 C 0.074259 5.337990 0.444721 0.396421 0.415355 -0.027034 15 H -0.068711 0.444721 0.547596 -0.031125 -0.031743 -0.005041 16 H -0.029309 0.396421 -0.031125 0.587035 -0.032703 -0.007446 17 H -0.045214 0.415355 -0.031743 -0.032703 0.576686 0.007422 18 H 0.413701 -0.027034 -0.005041 -0.007446 0.007422 0.572016 19 H 0.377966 -0.039571 0.007362 -0.007834 -0.005826 -0.035188 20 H -0.004194 0.001984 0.000072 0.000009 -0.000197 -0.000099 21 H 0.009900 -0.002937 0.000086 -0.000100 0.000590 -0.000047 19 20 21 1 C -0.000854 0.396561 0.373804 2 Si 0.001394 -0.029324 -0.010463 3 C 0.007500 -0.001286 -0.014316 4 C -0.006335 0.014177 0.013456 5 C -0.001770 -0.015814 -0.035545 6 H 0.000031 -0.001322 -0.012381 7 H 0.000000 -0.008508 0.007542 8 H 0.000172 -0.000141 0.001009 9 H 0.000022 -0.000178 -0.000133 10 H 0.000038 0.000020 -0.000137 11 H 0.000429 0.000007 -0.000177 12 F 0.002354 -0.002592 0.000634 13 C 0.377966 -0.004194 0.009900 14 C -0.039571 0.001984 -0.002937 15 H 0.007362 0.000072 0.000086 16 H -0.007834 0.000009 -0.000100 17 H -0.005826 -0.000197 0.000590 18 H -0.035188 -0.000099 -0.000047 19 H 0.579390 0.000100 -0.000069 20 H 0.000100 0.561183 -0.031814 21 H -0.000069 -0.031814 0.578115 Mulliken charges: 1 1 C -0.718376 2 Si 1.663148 3 C -0.680313 4 C -0.183880 5 C -0.131281 6 H 0.100082 7 H 0.111642 8 H 0.105048 9 H 0.100172 10 H 0.131852 11 H 0.114350 12 F -0.530438 13 C -0.453035 14 C -0.495614 15 H 0.139418 16 H 0.116678 17 H 0.121520 18 H 0.123998 19 H 0.120690 20 H 0.121356 21 H 0.122983 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.474036 2 Si 1.663148 3 C -0.434111 4 C 0.021339 5 C 0.080443 12 F -0.530438 13 C -0.208347 14 C -0.117998 APT charges: 1 1 C -0.293873 2 Si 1.581400 3 C -0.291206 4 C 0.115320 5 C 0.120489 6 H -0.059580 7 H -0.039945 8 H -0.044913 9 H -0.054557 10 H -0.019930 11 H -0.002982 12 F -0.695628 13 C -0.277144 14 C 0.090869 15 H -0.007582 16 H -0.046939 17 H -0.015060 18 H -0.025793 19 H -0.013623 20 H -0.008703 21 H -0.010619 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313196 2 Si 1.581400 3 C -0.314119 4 C 0.015850 5 C 0.020964 12 F -0.695628 13 C -0.316560 14 C 0.021288 Electronic spatial extent (au): = 1312.8610 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3791 Y= 0.5070 Z= -1.7677 Tot= 1.8776 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2722 YY= -57.9093 ZZ= -60.6516 XY= 0.3423 XZ= -1.9523 YZ= 1.3313 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3388 YY= 0.7017 ZZ= -2.0406 XY= 0.3423 XZ= -1.9523 YZ= 1.3313 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1325 YYY= -6.4451 ZZZ= 4.9862 XYY= 2.1284 XXY= -3.2846 XXZ= 4.4521 XZZ= -1.2150 YZZ= 2.0543 YYZ= 3.0961 XYZ= 2.4065 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.7033 YYYY= -363.4436 ZZZZ= -289.0159 XXXY= -7.4823 XXXZ= 4.0451 YYYX= -6.3928 YYYZ= -8.9557 ZZZX= 2.2196 ZZZY= -3.1865 XXYY= -256.1722 XXZZ= -242.0801 YYZZ= -107.1821 XXYZ= -5.0008 YYXZ= 1.6517 ZZXY= 1.3335 N-N= 4.849109423077D+02 E-N=-2.446170940984D+03 KE= 6.240373120131D+02 Exact polarizability: 108.071 0.791 88.524 -0.629 2.823 80.914 Approx polarizability: 132.824 -0.431 124.795 -0.206 0.496 122.126 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000419648 0.000179563 -0.000026206 2 14 -0.000276818 -0.000260479 -0.000004509 3 6 0.000184811 -0.000165811 0.000192614 4 6 -0.000176490 0.000545929 0.000067881 5 6 -0.000265129 -0.000485156 -0.000164988 6 1 -0.000020585 -0.000059844 -0.000068556 7 1 -0.000109381 -0.000062658 -0.000049660 8 1 -0.000032539 0.000030310 -0.000001360 9 1 -0.000032065 0.000090645 0.000047923 10 1 0.000058435 -0.000033372 0.000017703 11 1 0.000026609 0.000007928 0.000001534 12 9 0.000030339 0.000015256 -0.000037499 13 6 0.000776531 0.000866728 0.000498718 14 6 -0.000158780 -0.000726253 -0.000739957 15 1 -0.000214082 -0.000057132 0.000001951 16 1 0.000134316 0.000173548 0.000118892 17 1 -0.000220697 -0.000122163 0.000021958 18 1 -0.000101170 0.000013939 0.000076695 19 1 -0.000057915 0.000012867 0.000060676 20 1 0.000082193 0.000000907 -0.000004470 21 1 -0.000047229 0.000035249 -0.000009341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000866728 RMS 0.000254490 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 26 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9371410480 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= 0.000018 -0.000019 -0.000041 Rot= 1.000000 0.000005 -0.000005 -0.000007 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) = -626.034849907 A.U. after 7 cycles NFock= 7 Conv=0.41D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51797017D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.47D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.37D-02 2.40D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.68D-04 1.19D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.89D-07 4.53D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.44D-10 1.71D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.29D-13 4.92D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.30D-16 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.50 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. ********************************************************************** Alpha occ. eigenvalues -- -66.10931 -24.64812 -10.17195 -10.17099 -10.16594 Alpha occ. eigenvalues -- -10.16075 -10.15280 -10.15257 -5.27932 -3.64010 Alpha occ. eigenvalues -- -3.63663 -3.63591 -1.16509 -0.80772 -0.76031 Alpha occ. eigenvalues -- -0.71203 -0.65206 -0.62020 -0.57005 -0.51477 Alpha occ. eigenvalues -- -0.47205 -0.46752 -0.44915 -0.44097 -0.43067 Alpha occ. eigenvalues -- -0.41337 -0.40918 -0.39073 -0.37092 -0.36579 Alpha occ. eigenvalues -- -0.35562 -0.35473 -0.34008 -0.33067 -0.28816 Alpha occ. eigenvalues -- -0.28371 Alpha virt. eigenvalues -- -0.00747 0.00512 0.01397 0.01889 0.03325 Alpha virt. eigenvalues -- 0.03662 0.04074 0.05092 0.05546 0.05897 Alpha virt. eigenvalues -- 0.06267 0.07215 0.08219 0.08562 0.08834 Alpha virt. eigenvalues -- 0.09909 0.10347 0.10760 0.11364 0.11572 Alpha virt. eigenvalues -- 0.11923 0.12469 0.12824 0.13477 0.14443 Alpha virt. eigenvalues -- 0.14672 0.15234 0.15693 0.16231 0.16393 Alpha virt. eigenvalues -- 0.17199 0.18168 0.20073 0.20542 0.20798 Alpha virt. eigenvalues -- 0.21168 0.22859 0.22949 0.24351 0.24930 Alpha virt. eigenvalues -- 0.25710 0.26255 0.26757 0.28095 0.29528 Alpha virt. eigenvalues -- 0.30341 0.30519 0.30927 0.32898 0.33443 Alpha virt. eigenvalues -- 0.33957 0.35505 0.36193 0.36946 0.37657 Alpha virt. eigenvalues -- 0.39794 0.41165 0.42053 0.42237 0.43498 Alpha virt. eigenvalues -- 0.44435 0.46189 0.46713 0.47216 0.48912 Alpha virt. eigenvalues -- 0.51223 0.51352 0.52118 0.54720 0.55191 Alpha virt. eigenvalues -- 0.55725 0.57295 0.58148 0.60247 0.60999 Alpha virt. eigenvalues -- 0.62150 0.62993 0.63677 0.63867 0.65078 Alpha virt. eigenvalues -- 0.66348 0.67083 0.67319 0.70559 0.70848 Alpha virt. eigenvalues -- 0.71911 0.72311 0.73425 0.74261 0.75119 Alpha virt. eigenvalues -- 0.75449 0.76407 0.77445 0.80251 0.80916 Alpha virt. eigenvalues -- 0.83213 0.85834 0.86591 0.88201 0.89279 Alpha virt. eigenvalues -- 0.92246 0.94059 0.95531 0.97475 0.98417 Alpha virt. eigenvalues -- 1.04028 1.05333 1.06669 1.08569 1.09050 Alpha virt. eigenvalues -- 1.13127 1.14734 1.15528 1.18240 1.18958 Alpha virt. eigenvalues -- 1.23337 1.23888 1.25441 1.27053 1.28461 Alpha virt. eigenvalues -- 1.29352 1.31083 1.32928 1.35477 1.36869 Alpha virt. eigenvalues -- 1.38156 1.38560 1.39965 1.43545 1.44069 Alpha virt. eigenvalues -- 1.46111 1.47670 1.48677 1.51038 1.52500 Alpha virt. eigenvalues -- 1.57118 1.65118 1.68298 1.69510 1.72968 Alpha virt. eigenvalues -- 1.73754 1.77911 1.80021 1.80557 1.82384 Alpha virt. eigenvalues -- 1.84257 1.86654 1.87261 1.88387 1.89900 Alpha virt. eigenvalues -- 1.91717 1.93547 1.98012 1.99891 2.02088 Alpha virt. eigenvalues -- 2.02944 2.07645 2.09221 2.11983 2.14061 Alpha virt. eigenvalues -- 2.16135 2.18090 2.19692 2.21544 2.22846 Alpha virt. eigenvalues -- 2.23675 2.25729 2.27141 2.28571 2.30692 Alpha virt. eigenvalues -- 2.32595 2.33634 2.35019 2.37580 2.38652 Alpha virt. eigenvalues -- 2.39594 2.42707 2.43759 2.46510 2.47291 Alpha virt. eigenvalues -- 2.51804 2.56417 2.57182 2.60871 2.64454 Alpha virt. eigenvalues -- 2.70422 2.73822 2.75552 2.76769 2.78159 Alpha virt. eigenvalues -- 2.80014 2.80897 2.81542 2.83488 2.84825 Alpha virt. eigenvalues -- 2.87119 2.90180 2.91184 2.98254 3.03600 Alpha virt. eigenvalues -- 3.12015 3.20655 3.21791 3.23685 3.26772 Alpha virt. eigenvalues -- 3.27627 3.28682 3.29468 3.32945 3.35957 Alpha virt. eigenvalues -- 3.40603 3.41876 3.44018 3.44731 3.47363 Alpha virt. eigenvalues -- 3.49562 3.51020 3.52656 3.54744 3.55473 Alpha virt. eigenvalues -- 3.55940 3.58791 3.60694 3.60847 3.63624 Alpha virt. eigenvalues -- 3.65335 3.65897 3.69929 3.72986 3.73926 Alpha virt. eigenvalues -- 3.80038 3.81751 3.85872 3.90952 3.93744 Alpha virt. eigenvalues -- 4.18908 4.19714 4.21140 4.23234 4.23797 Alpha virt. eigenvalues -- 4.27799 4.31090 4.39670 4.41592 4.42203 Alpha virt. eigenvalues -- 4.46362 5.97225 6.40367 6.43787 6.49401 Alpha virt. eigenvalues -- 9.10134 9.10279 9.23266 9.27057 9.46489 Alpha virt. eigenvalues -- 11.54702 11.66578 11.74063 23.85187 23.89521 Alpha virt. eigenvalues -- 23.96530 23.99478 24.01471 24.04328 66.89323 Alpha virt. eigenvalues -- 141.47463 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.760133 0.239721 0.013680 -0.052462 0.040452 -0.024422 2 Si 0.239721 11.528723 0.297187 -0.063521 -0.042385 0.001747 3 C 0.013680 0.297187 5.732725 0.092749 -0.067866 0.012065 4 C -0.052462 -0.063521 0.092749 5.300238 0.124910 -0.032501 5 C 0.040452 -0.042385 -0.067866 0.124910 5.386101 0.399390 6 H -0.024422 0.001747 0.012065 -0.032501 0.399390 0.608590 7 H -0.081460 0.018618 -0.009930 -0.049396 0.463557 -0.040302 8 H -0.008028 0.014278 -0.070074 0.453417 -0.054645 -0.008712 9 H 0.018807 0.003654 -0.018546 0.396178 -0.042758 -0.000697 10 H -0.015264 -0.006722 0.400579 -0.056225 0.020372 -0.000146 11 H 0.000941 -0.034005 0.383824 -0.018450 0.013611 -0.000185 12 F 0.049252 0.290847 0.017045 -0.008000 -0.025515 -0.000070 13 C -0.030116 0.267584 -0.077652 0.071027 -0.017086 -0.000997 14 C 0.043269 -0.112779 -0.003505 0.004124 -0.017011 -0.000150 15 H -0.001468 -0.002826 -0.000620 -0.000464 -0.000450 0.000001 16 H 0.000497 0.007076 0.000734 0.000307 -0.000075 -0.000000 17 H -0.004964 0.000058 -0.002019 -0.000482 0.001950 0.000007 18 H -0.000488 -0.031298 -0.010944 0.001035 0.001553 0.000008 19 H -0.000920 0.001359 0.007431 -0.006324 -0.001730 0.000031 20 H 0.396329 -0.029448 -0.001257 0.014115 -0.015347 -0.001328 21 H 0.374693 -0.010437 -0.014198 0.013287 -0.035869 -0.012426 7 8 9 10 11 12 1 C -0.081460 -0.008028 0.018807 -0.015264 0.000941 0.049252 2 Si 0.018618 0.014278 0.003654 -0.006722 -0.034005 0.290847 3 C -0.009930 -0.070074 -0.018546 0.400579 0.383824 0.017045 4 C -0.049396 0.453417 0.396178 -0.056225 -0.018450 -0.008000 5 C 0.463557 -0.054645 -0.042758 0.020372 0.013611 -0.025515 6 H -0.040302 -0.008712 -0.000697 -0.000146 -0.000185 -0.000070 7 H 0.588021 0.007965 -0.007884 0.000810 -0.000248 -0.000650 8 H 0.007965 0.604677 -0.040340 0.007617 -0.010889 -0.000154 9 H -0.007884 -0.040340 0.604991 -0.011495 -0.000668 -0.000045 10 H 0.000810 0.007617 -0.011495 0.562867 -0.030055 -0.001494 11 H -0.000248 -0.010889 -0.000668 -0.030055 0.575084 0.000672 12 F -0.000650 -0.000154 -0.000045 -0.001494 0.000672 9.252874 13 C 0.000839 -0.001165 -0.001458 -0.001272 0.001428 -0.023434 14 C -0.000687 -0.000119 0.000345 -0.001733 0.002783 -0.020171 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003282 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000235 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000506 18 H 0.000003 0.000058 -0.000001 0.000030 0.001405 -0.003721 19 H 0.000001 0.000173 0.000022 0.000038 0.000431 0.002361 20 H -0.008394 -0.000139 -0.000178 0.000020 0.000007 -0.002583 21 H 0.007507 0.001009 -0.000134 -0.000137 -0.000177 0.000625 13 14 15 16 17 18 1 C -0.030116 0.043269 -0.001468 0.000497 -0.004964 -0.000488 2 Si 0.267584 -0.112779 -0.002826 0.007076 0.000058 -0.031298 3 C -0.077652 -0.003505 -0.000620 0.000734 -0.002019 -0.010944 4 C 0.071027 0.004124 -0.000464 0.000307 -0.000482 0.001035 5 C -0.017086 -0.017011 -0.000450 -0.000075 0.001950 0.001553 6 H -0.000997 -0.000150 0.000001 -0.000000 0.000007 0.000008 7 H 0.000839 -0.000687 0.000003 -0.000000 0.000006 0.000003 8 H -0.001165 -0.000119 0.000003 -0.000001 0.000010 0.000058 9 H -0.001458 0.000345 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001272 -0.001733 0.000006 0.000004 0.000001 0.000030 11 H 0.001428 0.002783 0.000005 -0.000015 0.000015 0.001405 12 F -0.023434 -0.020171 0.003282 -0.000235 -0.000506 -0.003721 13 C 5.537682 0.073014 -0.069049 -0.028870 -0.045953 0.413343 14 C 0.073014 5.339165 0.444781 0.396279 0.415846 -0.026858 15 H -0.069049 0.444781 0.547985 -0.031138 -0.031773 -0.005086 16 H -0.028870 0.396279 -0.031138 0.587000 -0.032770 -0.007442 17 H -0.045953 0.415846 -0.031773 -0.032770 0.577106 0.007489 18 H 0.413343 -0.026858 -0.005086 -0.007442 0.007489 0.572386 19 H 0.378170 -0.039636 0.007403 -0.007828 -0.005880 -0.035230 20 H -0.004214 0.001999 0.000073 0.000009 -0.000207 -0.000101 21 H 0.009671 -0.002827 0.000086 -0.000099 0.000582 -0.000046 19 20 21 1 C -0.000920 0.396329 0.374693 2 Si 0.001359 -0.029448 -0.010437 3 C 0.007431 -0.001257 -0.014198 4 C -0.006324 0.014115 0.013287 5 C -0.001730 -0.015347 -0.035869 6 H 0.000031 -0.001328 -0.012426 7 H 0.000001 -0.008394 0.007507 8 H 0.000173 -0.000139 0.001009 9 H 0.000022 -0.000178 -0.000134 10 H 0.000038 0.000020 -0.000137 11 H 0.000431 0.000007 -0.000177 12 F 0.002361 -0.002583 0.000625 13 C 0.378170 -0.004214 0.009671 14 C -0.039636 0.001999 -0.002827 15 H 0.007403 0.000073 0.000086 16 H -0.007828 0.000009 -0.000099 17 H -0.005880 -0.000207 0.000582 18 H -0.035230 -0.000101 -0.000046 19 H 0.579540 0.000101 -0.000061 20 H 0.000101 0.561005 -0.031865 21 H -0.000061 -0.031865 0.577898 Mulliken charges: 1 1 C -0.718182 2 Si 1.662568 3 C -0.681408 4 C -0.183562 5 C -0.131159 6 H 0.100097 7 H 0.111621 8 H 0.105062 9 H 0.100207 10 H 0.132200 11 H 0.114486 12 F -0.530382 13 C -0.451490 14 C -0.496130 15 H 0.139244 16 H 0.116569 17 H 0.121485 18 H 0.123904 19 H 0.120549 20 H 0.121406 21 H 0.122916 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473860 2 Si 1.662568 3 C -0.434722 4 C 0.021707 5 C 0.080559 12 F -0.530382 13 C -0.207037 14 C -0.118833 APT charges: 1 1 C -0.294191 2 Si 1.581232 3 C -0.291144 4 C 0.115307 5 C 0.120373 6 H -0.059605 7 H -0.039976 8 H -0.044837 9 H -0.054526 10 H -0.019963 11 H -0.002805 12 F -0.695311 13 C -0.276789 14 C 0.091070 15 H -0.007669 16 H -0.046879 17 H -0.015225 18 H -0.026230 19 H -0.013747 20 H -0.008780 21 H -0.010302 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313273 2 Si 1.581232 3 C -0.313913 4 C 0.015944 5 C 0.020792 12 F -0.695311 13 C -0.316767 14 C 0.021297 Electronic spatial extent (au): = 1312.7805 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3881 Y= 0.5031 Z= -1.7615 Tot= 1.8726 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2878 YY= -57.9138 ZZ= -60.6441 XY= 0.3421 XZ= -1.9339 YZ= 1.3168 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3274 YY= 0.7015 ZZ= -2.0289 XY= 0.3421 XZ= -1.9339 YZ= 1.3168 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0661 YYY= -6.4437 ZZZ= 4.9870 XYY= 2.1226 XXY= -3.2608 XXZ= 4.4520 XZZ= -1.2233 YZZ= 2.0346 YYZ= 3.0926 XYZ= 2.4046 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.6095 YYYY= -363.3696 ZZZZ= -288.9375 XXXY= -7.4509 XXXZ= 3.9656 YYYX= -6.4386 YYYZ= -8.9746 ZZZX= 2.2831 ZZZY= -3.1460 XXYY= -256.3214 XXZZ= -242.0852 YYZZ= -107.1582 XXYZ= -5.0400 YYXZ= 1.7178 ZZXY= 1.4052 N-N= 4.849371410480D+02 E-N=-2.446222454871D+03 KE= 6.240391500794D+02 Exact polarizability: 108.078 0.785 88.516 -0.626 2.806 80.907 Approx polarizability: 132.840 -0.438 124.786 -0.186 0.459 122.117 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000087759 -0.000102090 0.000108089 2 14 0.000048875 0.000195077 -0.000796765 3 6 0.000067361 -0.000148781 0.000149692 4 6 -0.000024524 0.000014116 0.000053148 5 6 -0.000058688 -0.000040851 0.000013983 6 1 -0.000095691 -0.000094390 -0.000051052 7 1 0.000190891 0.000186379 0.000118482 8 1 -0.000111708 0.000263315 0.000079598 9 1 0.000055681 -0.000134634 -0.000034195 10 1 -0.000318538 0.000039048 -0.000091887 11 1 0.000214202 -0.000050820 0.000094249 12 9 0.000001538 -0.000035203 0.000155827 13 6 0.000194634 0.000013919 0.000283895 14 6 -0.000030790 -0.000011082 -0.000230254 15 1 -0.000081083 -0.000054791 -0.000007194 16 1 0.000043609 0.000018437 0.000043093 17 1 -0.000004477 -0.000001635 0.000037961 18 1 0.000007509 0.000001577 -0.000020855 19 1 -0.000095791 0.000003999 0.000052699 20 1 -0.000235449 0.000058453 0.000017212 21 1 0.000320199 -0.000120044 0.000024272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000796765 RMS 0.000156901 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 27 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9399368970 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= -0.000018 0.000019 0.000041 Rot= 1.000000 -0.000005 0.000005 0.000007 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) = -626.034849905 A.U. after 7 cycles NFock= 7 Conv=0.43D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51527403D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.47D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.37D-02 2.39D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.19D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.85D-07 4.60D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.41D-10 1.69D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.26D-13 4.94D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.28D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.49 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. ********************************************************************** Alpha occ. eigenvalues -- -66.10929 -24.64762 -10.17199 -10.17100 -10.16602 Alpha occ. eigenvalues -- -10.16088 -10.15280 -10.15263 -5.27930 -3.64010 Alpha occ. eigenvalues -- -3.63661 -3.63588 -1.16446 -0.80776 -0.76057 Alpha occ. eigenvalues -- -0.71203 -0.65214 -0.62034 -0.57008 -0.51444 Alpha occ. eigenvalues -- -0.47208 -0.46751 -0.44933 -0.44084 -0.43038 Alpha occ. eigenvalues -- -0.41323 -0.40890 -0.39101 -0.37109 -0.36550 Alpha occ. eigenvalues -- -0.35565 -0.35472 -0.34009 -0.33071 -0.28840 Alpha occ. eigenvalues -- -0.28373 Alpha virt. eigenvalues -- -0.00750 0.00505 0.01397 0.01891 0.03326 Alpha virt. eigenvalues -- 0.03652 0.04070 0.05095 0.05549 0.05891 Alpha virt. eigenvalues -- 0.06264 0.07221 0.08211 0.08565 0.08832 Alpha virt. eigenvalues -- 0.09914 0.10346 0.10762 0.11361 0.11567 Alpha virt. eigenvalues -- 0.11923 0.12468 0.12822 0.13468 0.14433 Alpha virt. eigenvalues -- 0.14672 0.15245 0.15679 0.16232 0.16396 Alpha virt. eigenvalues -- 0.17196 0.18168 0.20087 0.20552 0.20813 Alpha virt. eigenvalues -- 0.21153 0.22852 0.22933 0.24350 0.24931 Alpha virt. eigenvalues -- 0.25707 0.26268 0.26761 0.28067 0.29520 Alpha virt. eigenvalues -- 0.30303 0.30507 0.30930 0.32899 0.33464 Alpha virt. eigenvalues -- 0.33981 0.35548 0.36190 0.36938 0.37659 Alpha virt. eigenvalues -- 0.39800 0.41189 0.42068 0.42232 0.43504 Alpha virt. eigenvalues -- 0.44416 0.46187 0.46706 0.47215 0.48894 Alpha virt. eigenvalues -- 0.51181 0.51340 0.52146 0.54721 0.55187 Alpha virt. eigenvalues -- 0.55727 0.57296 0.58153 0.60233 0.60983 Alpha virt. eigenvalues -- 0.62156 0.63001 0.63688 0.63854 0.65069 Alpha virt. eigenvalues -- 0.66339 0.67069 0.67322 0.70541 0.70846 Alpha virt. eigenvalues -- 0.71889 0.72283 0.73404 0.74224 0.75115 Alpha virt. eigenvalues -- 0.75436 0.76406 0.77444 0.80276 0.80949 Alpha virt. eigenvalues -- 0.83229 0.85850 0.86583 0.88259 0.89268 Alpha virt. eigenvalues -- 0.92236 0.94085 0.95538 0.97456 0.98430 Alpha virt. eigenvalues -- 1.03990 1.05346 1.06664 1.08553 1.09036 Alpha virt. eigenvalues -- 1.13121 1.14702 1.15528 1.18216 1.18941 Alpha virt. eigenvalues -- 1.23299 1.23895 1.25453 1.27069 1.28421 Alpha virt. eigenvalues -- 1.29383 1.31071 1.32965 1.35475 1.36883 Alpha virt. eigenvalues -- 1.38119 1.38590 1.39949 1.43568 1.44096 Alpha virt. eigenvalues -- 1.46155 1.47698 1.48676 1.51032 1.52517 Alpha virt. eigenvalues -- 1.57131 1.65102 1.68285 1.69453 1.72958 Alpha virt. eigenvalues -- 1.73810 1.77991 1.80000 1.80538 1.82478 Alpha virt. eigenvalues -- 1.84325 1.86731 1.87289 1.88357 1.89852 Alpha virt. eigenvalues -- 1.91649 1.93578 1.98036 1.99878 2.02047 Alpha virt. eigenvalues -- 2.02873 2.07563 2.09195 2.12022 2.14103 Alpha virt. eigenvalues -- 2.16161 2.18119 2.19674 2.21553 2.22858 Alpha virt. eigenvalues -- 2.23711 2.25774 2.27153 2.28584 2.30693 Alpha virt. eigenvalues -- 2.32565 2.33655 2.34997 2.37580 2.38613 Alpha virt. eigenvalues -- 2.39609 2.42682 2.43637 2.46503 2.47306 Alpha virt. eigenvalues -- 2.51816 2.56406 2.57205 2.60926 2.64483 Alpha virt. eigenvalues -- 2.70406 2.73769 2.75539 2.76782 2.78058 Alpha virt. eigenvalues -- 2.80011 2.80997 2.81546 2.83479 2.84840 Alpha virt. eigenvalues -- 2.87107 2.90060 2.91237 2.98196 3.03604 Alpha virt. eigenvalues -- 3.12045 3.20631 3.21825 3.23729 3.26787 Alpha virt. eigenvalues -- 3.27642 3.28657 3.29449 3.32882 3.35985 Alpha virt. eigenvalues -- 3.40581 3.41890 3.44022 3.44729 3.47458 Alpha virt. eigenvalues -- 3.49569 3.51138 3.52548 3.54692 3.55489 Alpha virt. eigenvalues -- 3.55890 3.58760 3.60664 3.60861 3.63582 Alpha virt. eigenvalues -- 3.65363 3.65829 3.69910 3.72906 3.73986 Alpha virt. eigenvalues -- 3.80135 3.81717 3.85862 3.90902 3.93747 Alpha virt. eigenvalues -- 4.18895 4.19711 4.21148 4.23241 4.23795 Alpha virt. eigenvalues -- 4.27807 4.31087 4.39670 4.41679 4.42215 Alpha virt. eigenvalues -- 4.46366 5.97232 6.40414 6.43826 6.49469 Alpha virt. eigenvalues -- 9.10169 9.10313 9.23274 9.27081 9.46443 Alpha virt. eigenvalues -- 11.54723 11.66541 11.74018 23.85177 23.89545 Alpha virt. eigenvalues -- 23.96521 23.99478 24.01473 24.04320 66.89366 Alpha virt. eigenvalues -- 141.47459 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.762146 0.237751 0.014643 -0.054968 0.044029 -0.023978 2 Si 0.237751 11.529844 0.298241 -0.063009 -0.043270 0.001731 3 C 0.014643 0.298241 5.726565 0.092814 -0.066102 0.012253 4 C -0.054968 -0.063009 0.092814 5.301998 0.125777 -0.032733 5 C 0.044029 -0.043270 -0.066102 0.125777 5.380258 0.398913 6 H -0.023978 0.001731 0.012253 -0.032733 0.398913 0.608689 7 H -0.082045 0.018628 -0.009701 -0.049679 0.464172 -0.040314 8 H -0.008444 0.014344 -0.069975 0.453371 -0.054450 -0.008826 9 H 0.018744 0.003681 -0.019220 0.396652 -0.042487 -0.000700 10 H -0.015222 -0.006456 0.401020 -0.056338 0.020047 -0.000148 11 H 0.000970 -0.034423 0.383566 -0.018054 0.013591 -0.000186 12 F 0.049233 0.290094 0.017560 -0.008377 -0.025226 -0.000069 13 C -0.030000 0.268402 -0.077164 0.071019 -0.017162 -0.000999 14 C 0.042793 -0.112715 -0.003959 0.004126 -0.016538 -0.000153 15 H -0.001424 -0.002878 -0.000622 -0.000452 -0.000485 0.000001 16 H 0.000501 0.007053 0.000723 0.000306 -0.000077 -0.000000 17 H -0.005080 0.000169 -0.001984 -0.000496 0.001975 0.000007 18 H -0.000507 -0.031560 -0.010898 0.001032 0.001503 0.000008 19 H -0.000874 0.001318 0.007563 -0.006341 -0.001808 0.000031 20 H 0.396586 -0.029145 -0.001308 0.014189 -0.015984 -0.001309 21 H 0.373292 -0.010556 -0.014389 0.013467 -0.035027 -0.012311 7 8 9 10 11 12 1 C -0.082045 -0.008444 0.018744 -0.015222 0.000970 0.049233 2 Si 0.018628 0.014344 0.003681 -0.006456 -0.034423 0.290094 3 C -0.009701 -0.069975 -0.019220 0.401020 0.383566 0.017560 4 C -0.049679 0.453371 0.396652 -0.056338 -0.018054 -0.008377 5 C 0.464172 -0.054450 -0.042487 0.020047 0.013591 -0.025226 6 H -0.040314 -0.008826 -0.000700 -0.000148 -0.000186 -0.000069 7 H 0.588011 0.007968 -0.007784 0.000817 -0.000244 -0.000653 8 H 0.007968 0.604569 -0.040322 0.007611 -0.010722 -0.000154 9 H -0.007784 -0.040322 0.604907 -0.011585 -0.000670 -0.000046 10 H 0.000817 0.007611 -0.011585 0.563227 -0.030121 -0.001599 11 H -0.000244 -0.010722 -0.000670 -0.030121 0.575160 0.000667 12 F -0.000653 -0.000154 -0.000046 -0.001599 0.000667 9.253525 13 C 0.000840 -0.001091 -0.001448 -0.001246 0.001507 -0.023572 14 C -0.000698 -0.000124 0.000351 -0.001695 0.002863 -0.020202 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003312 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000234 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000510 18 H 0.000003 0.000057 -0.000001 0.000028 0.001412 -0.003725 19 H 0.000000 0.000168 0.000022 0.000036 0.000435 0.002371 20 H -0.008507 -0.000140 -0.000178 0.000020 0.000007 -0.002617 21 H 0.007518 0.001016 -0.000134 -0.000136 -0.000176 0.000636 13 14 15 16 17 18 1 C -0.030000 0.042793 -0.001424 0.000501 -0.005080 -0.000507 2 Si 0.268402 -0.112715 -0.002878 0.007053 0.000169 -0.031560 3 C -0.077164 -0.003959 -0.000622 0.000723 -0.001984 -0.010898 4 C 0.071019 0.004126 -0.000452 0.000306 -0.000496 0.001032 5 C -0.017162 -0.016538 -0.000485 -0.000077 0.001975 0.001503 6 H -0.000999 -0.000153 0.000001 -0.000000 0.000007 0.000008 7 H 0.000840 -0.000698 0.000003 -0.000000 0.000006 0.000003 8 H -0.001091 -0.000124 0.000003 -0.000001 0.000010 0.000057 9 H -0.001448 0.000351 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001246 -0.001695 0.000006 0.000004 0.000001 0.000028 11 H 0.001507 0.002863 0.000005 -0.000015 0.000015 0.001412 12 F -0.023572 -0.020202 0.003312 -0.000234 -0.000510 -0.003725 13 C 5.538136 0.072567 -0.069605 -0.028674 -0.045627 0.413469 14 C 0.072567 5.339681 0.445140 0.396277 0.415433 -0.026677 15 H -0.069605 0.445140 0.547961 -0.031172 -0.031749 -0.005104 16 H -0.028674 0.396277 -0.031172 0.586804 -0.032733 -0.007435 17 H -0.045627 0.415433 -0.031749 -0.032733 0.577174 0.007488 18 H 0.413469 -0.026677 -0.005104 -0.007435 0.007488 0.572110 19 H 0.377627 -0.039629 0.007444 -0.007821 -0.005887 -0.035197 20 H -0.004132 0.001943 0.000072 0.000009 -0.000199 -0.000099 21 H 0.009974 -0.003004 0.000087 -0.000101 0.000605 -0.000046 19 20 21 1 C -0.000874 0.396586 0.373292 2 Si 0.001318 -0.029145 -0.010556 3 C 0.007563 -0.001308 -0.014389 4 C -0.006341 0.014189 0.013467 5 C -0.001808 -0.015984 -0.035027 6 H 0.000031 -0.001309 -0.012311 7 H 0.000000 -0.008507 0.007518 8 H 0.000168 -0.000140 0.001016 9 H 0.000022 -0.000178 -0.000134 10 H 0.000036 0.000020 -0.000136 11 H 0.000435 0.000007 -0.000176 12 F 0.002371 -0.002617 0.000636 13 C 0.377627 -0.004132 0.009974 14 C -0.039629 0.001943 -0.003004 15 H 0.007444 0.000072 0.000087 16 H -0.007821 0.000009 -0.000101 17 H -0.005887 -0.000199 0.000605 18 H -0.035197 -0.000099 -0.000046 19 H 0.579713 0.000100 -0.000072 20 H 0.000100 0.561112 -0.031763 21 H -0.000072 -0.031763 0.578074 Mulliken charges: 1 1 C -0.718148 2 Si 1.662754 3 C -0.679626 4 C -0.184306 5 C -0.131649 6 H 0.100092 7 H 0.111657 8 H 0.105133 9 H 0.100219 10 H 0.131726 11 H 0.114412 12 F -0.530414 13 C -0.452821 14 C -0.495780 15 H 0.139454 16 H 0.116585 17 H 0.121382 18 H 0.124139 19 H 0.120799 20 H 0.121345 21 H 0.123047 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473757 2 Si 1.662754 3 C -0.433488 4 C 0.021046 5 C 0.080099 12 F -0.530414 13 C -0.207883 14 C -0.118358 APT charges: 1 1 C -0.294157 2 Si 1.581089 3 C -0.291234 4 C 0.115226 5 C 0.120555 6 H -0.059617 7 H -0.039879 8 H -0.044871 9 H -0.054438 10 H -0.019588 11 H -0.003024 12 F -0.695988 13 C -0.276837 14 C 0.091204 15 H -0.007605 16 H -0.046625 17 H -0.015115 18 H -0.025904 19 H -0.013927 20 H -0.008543 21 H -0.010724 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313424 2 Si 1.581089 3 C -0.313846 4 C 0.015917 5 C 0.021059 12 F -0.695988 13 C -0.316667 14 C 0.021860 Electronic spatial extent (au): = 1312.7261 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3873 Y= 0.5055 Z= -1.7722 Tot= 1.8832 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2602 YY= -57.9116 ZZ= -60.6689 XY= 0.3477 XZ= -1.9576 YZ= 1.3322 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3534 YY= 0.7020 ZZ= -2.0553 XY= 0.3477 XZ= -1.9576 YZ= 1.3322 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1122 YYY= -6.4912 ZZZ= 4.9988 XYY= 2.1182 XXY= -3.2801 XXZ= 4.4324 XZZ= -1.2454 YZZ= 2.0808 YYZ= 3.0983 XYZ= 2.4060 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.2460 YYYY= -363.4112 ZZZZ= -289.0178 XXXY= -7.3441 XXXZ= 3.9661 YYYX= -6.3112 YYYZ= -8.8593 ZZZX= 2.2554 ZZZY= -3.1425 XXYY= -256.1601 XXZZ= -242.1100 YYZZ= -107.1537 XXYZ= -5.0743 YYXZ= 1.6233 ZZXY= 1.3111 N-N= 4.849399368970D+02 E-N=-2.446230171688D+03 KE= 6.240396399307D+02 Exact polarizability: 108.074 0.773 88.504 -0.641 2.806 80.894 Approx polarizability: 132.857 -0.453 124.769 -0.233 0.463 122.088 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000091210 0.000108218 -0.000110674 2 14 -0.000049590 -0.000194963 0.000796052 3 6 -0.000067458 0.000140992 -0.000147153 4 6 0.000023578 -0.000012825 -0.000060263 5 6 0.000054750 0.000038928 -0.000007786 6 1 0.000095501 0.000092070 0.000052479 7 1 -0.000190252 -0.000186326 -0.000123802 8 1 0.000110502 -0.000264839 -0.000075065 9 1 -0.000053863 0.000134742 0.000032437 10 1 0.000321900 -0.000036321 0.000084201 11 1 -0.000213965 0.000052484 -0.000092277 12 9 -0.000001386 0.000034107 -0.000155839 13 6 -0.000194972 -0.000013155 -0.000284730 14 6 0.000031288 0.000012629 0.000231460 15 1 0.000080878 0.000055688 0.000007361 16 1 -0.000043953 -0.000016570 -0.000041840 17 1 0.000004026 0.000002487 -0.000036520 18 1 -0.000006897 -0.000000226 0.000020382 19 1 0.000096417 -0.000002680 -0.000051898 20 1 0.000234215 -0.000060964 -0.000019957 21 1 -0.000321931 0.000116525 -0.000016567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000796052 RMS 0.000156883 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 27 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9516670815 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= 0.000095 -0.000023 0.000017 Rot= 1.000000 0.000014 -0.000003 -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) = -626.034849163 A.U. after 7 cycles NFock= 7 Conv=0.52D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51022305D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.47D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.89D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.39D-02 2.40D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.68D-04 1.10D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.87D-07 4.63D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.44D-10 1.71D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.30D-13 4.97D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.31D-16 1.83D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.51 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. ********************************************************************** Alpha occ. eigenvalues -- -66.10927 -24.64796 -10.17194 -10.17095 -10.16606 Alpha occ. eigenvalues -- -10.16090 -10.15277 -10.15257 -5.27929 -3.64007 Alpha occ. eigenvalues -- -3.63661 -3.63586 -1.16489 -0.80776 -0.76051 Alpha occ. eigenvalues -- -0.71200 -0.65218 -0.62035 -0.57009 -0.51454 Alpha occ. eigenvalues -- -0.47201 -0.46753 -0.44933 -0.44096 -0.43058 Alpha occ. eigenvalues -- -0.41336 -0.40913 -0.39099 -0.37095 -0.36575 Alpha occ. eigenvalues -- -0.35579 -0.35503 -0.33985 -0.33065 -0.28821 Alpha occ. eigenvalues -- -0.28344 Alpha virt. eigenvalues -- -0.00750 0.00510 0.01395 0.01889 0.03327 Alpha virt. eigenvalues -- 0.03666 0.04075 0.05094 0.05546 0.05894 Alpha virt. eigenvalues -- 0.06264 0.07219 0.08215 0.08564 0.08835 Alpha virt. eigenvalues -- 0.09906 0.10347 0.10762 0.11359 0.11565 Alpha virt. eigenvalues -- 0.11925 0.12464 0.12822 0.13465 0.14441 Alpha virt. eigenvalues -- 0.14669 0.15238 0.15685 0.16231 0.16392 Alpha virt. eigenvalues -- 0.17192 0.18161 0.20088 0.20543 0.20826 Alpha virt. eigenvalues -- 0.21163 0.22865 0.22938 0.24365 0.24908 Alpha virt. eigenvalues -- 0.25708 0.26264 0.26754 0.28104 0.29510 Alpha virt. eigenvalues -- 0.30315 0.30512 0.30928 0.32899 0.33453 Alpha virt. eigenvalues -- 0.33973 0.35535 0.36191 0.36944 0.37662 Alpha virt. eigenvalues -- 0.39799 0.41172 0.42064 0.42236 0.43500 Alpha virt. eigenvalues -- 0.44426 0.46176 0.46700 0.47207 0.48887 Alpha virt. eigenvalues -- 0.51200 0.51341 0.52106 0.54716 0.55185 Alpha virt. eigenvalues -- 0.55737 0.57289 0.58155 0.60253 0.60996 Alpha virt. eigenvalues -- 0.62148 0.62988 0.63661 0.63881 0.65061 Alpha virt. eigenvalues -- 0.66347 0.67084 0.67319 0.70517 0.70810 Alpha virt. eigenvalues -- 0.71923 0.72310 0.73448 0.74266 0.75103 Alpha virt. eigenvalues -- 0.75451 0.76413 0.77465 0.80284 0.80931 Alpha virt. eigenvalues -- 0.83217 0.85857 0.86600 0.88276 0.89277 Alpha virt. eigenvalues -- 0.92282 0.94067 0.95513 0.97470 0.98354 Alpha virt. eigenvalues -- 1.04021 1.05327 1.06633 1.08522 1.09054 Alpha virt. eigenvalues -- 1.13162 1.14712 1.15546 1.18227 1.18951 Alpha virt. eigenvalues -- 1.23306 1.23898 1.25461 1.27051 1.28444 Alpha virt. eigenvalues -- 1.29380 1.31075 1.32917 1.35504 1.36932 Alpha virt. eigenvalues -- 1.38148 1.38585 1.39971 1.43562 1.44099 Alpha virt. eigenvalues -- 1.46136 1.47689 1.48680 1.51027 1.52514 Alpha virt. eigenvalues -- 1.57120 1.65104 1.68295 1.69495 1.72982 Alpha virt. eigenvalues -- 1.73773 1.77937 1.80004 1.80568 1.82460 Alpha virt. eigenvalues -- 1.84261 1.86703 1.87268 1.88318 1.89882 Alpha virt. eigenvalues -- 1.91639 1.93583 1.98095 1.99878 2.02008 Alpha virt. eigenvalues -- 2.02981 2.07589 2.09208 2.11981 2.14103 Alpha virt. eigenvalues -- 2.16160 2.18157 2.19681 2.21560 2.22798 Alpha virt. eigenvalues -- 2.23665 2.25727 2.27168 2.28574 2.30721 Alpha virt. eigenvalues -- 2.32589 2.33642 2.35006 2.37585 2.38676 Alpha virt. eigenvalues -- 2.39544 2.42638 2.43636 2.46502 2.47279 Alpha virt. eigenvalues -- 2.51900 2.56434 2.57260 2.60875 2.64446 Alpha virt. eigenvalues -- 2.70410 2.73785 2.75529 2.76779 2.78098 Alpha virt. eigenvalues -- 2.80018 2.80950 2.81532 2.83483 2.84872 Alpha virt. eigenvalues -- 2.87114 2.90177 2.91171 2.98239 3.03574 Alpha virt. eigenvalues -- 3.12011 3.20640 3.21908 3.23692 3.26776 Alpha virt. eigenvalues -- 3.27666 3.28655 3.29462 3.32882 3.35923 Alpha virt. eigenvalues -- 3.40590 3.41849 3.44006 3.44757 3.47433 Alpha virt. eigenvalues -- 3.49542 3.51004 3.52578 3.54717 3.55523 Alpha virt. eigenvalues -- 3.55953 3.58788 3.60721 3.60825 3.63592 Alpha virt. eigenvalues -- 3.65357 3.65805 3.69917 3.72977 3.73889 Alpha virt. eigenvalues -- 3.80106 3.81741 3.85887 3.90934 3.93761 Alpha virt. eigenvalues -- 4.18918 4.19717 4.21150 4.23235 4.23788 Alpha virt. eigenvalues -- 4.27750 4.31037 4.39784 4.41665 4.42232 Alpha virt. eigenvalues -- 4.46504 5.97177 6.40378 6.43797 6.49419 Alpha virt. eigenvalues -- 9.10142 9.10288 9.23250 9.27050 9.46475 Alpha virt. eigenvalues -- 11.54658 11.66551 11.74035 23.85206 23.89522 Alpha virt. eigenvalues -- 23.96544 23.99508 24.01466 24.04351 66.89337 Alpha virt. eigenvalues -- 141.47396 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.760274 0.240280 0.015031 -0.054347 0.041272 -0.023557 2 Si 0.240280 11.531093 0.298247 -0.063709 -0.044137 0.001758 3 C 0.015031 0.298247 5.730700 0.091575 -0.067928 0.012316 4 C -0.054347 -0.063709 0.091575 5.301416 0.127182 -0.033017 5 C 0.041272 -0.044137 -0.067928 0.127182 5.384079 0.398680 6 H -0.023557 0.001758 0.012316 -0.033017 0.398680 0.608762 7 H -0.081850 0.018673 -0.009796 -0.049594 0.463887 -0.040310 8 H -0.008230 0.014391 -0.070066 0.453225 -0.054480 -0.008797 9 H 0.018898 0.003729 -0.018372 0.396157 -0.043082 -0.000700 10 H -0.015248 -0.006745 0.400870 -0.056399 0.020366 -0.000147 11 H 0.000885 -0.034569 0.383392 -0.017824 0.013731 -0.000186 12 F 0.048943 0.290280 0.017263 -0.008114 -0.025243 -0.000071 13 C -0.030257 0.267816 -0.077819 0.071243 -0.016714 -0.001004 14 C 0.042905 -0.112783 -0.003660 0.004209 -0.016843 -0.000151 15 H -0.001435 -0.002861 -0.000616 -0.000461 -0.000474 0.000001 16 H 0.000497 0.007051 0.000725 0.000309 -0.000073 -0.000000 17 H -0.004991 0.000118 -0.002000 -0.000491 0.001945 0.000007 18 H -0.000427 -0.031394 -0.010909 0.001022 0.001489 0.000008 19 H -0.000891 0.001285 0.007535 -0.006362 -0.001767 0.000031 20 H 0.396313 -0.029658 -0.001323 0.014279 -0.015248 -0.001329 21 H 0.373951 -0.010724 -0.014333 0.013479 -0.035407 -0.012323 7 8 9 10 11 12 1 C -0.081850 -0.008230 0.018898 -0.015248 0.000885 0.048943 2 Si 0.018673 0.014391 0.003729 -0.006745 -0.034569 0.290280 3 C -0.009796 -0.070066 -0.018372 0.400870 0.383392 0.017263 4 C -0.049594 0.453225 0.396157 -0.056399 -0.017824 -0.008114 5 C 0.463887 -0.054480 -0.043082 0.020366 0.013731 -0.025243 6 H -0.040310 -0.008797 -0.000700 -0.000147 -0.000186 -0.000071 7 H 0.588080 0.007970 -0.007848 0.000811 -0.000247 -0.000654 8 H 0.007970 0.604686 -0.040323 0.007611 -0.010747 -0.000154 9 H -0.007848 -0.040323 0.604998 -0.011492 -0.000678 -0.000046 10 H 0.000811 0.007611 -0.011492 0.562742 -0.029999 -0.001528 11 H -0.000247 -0.010747 -0.000678 -0.029999 0.574931 0.000664 12 F -0.000654 -0.000154 -0.000046 -0.001528 0.000664 9.253114 13 C 0.000846 -0.001136 -0.001457 -0.001289 0.001543 -0.023380 14 C -0.000694 -0.000129 0.000347 -0.001733 0.002842 -0.020198 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003294 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000234 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000511 18 H 0.000003 0.000057 -0.000001 0.000029 0.001418 -0.003733 19 H 0.000000 0.000170 0.000022 0.000037 0.000431 0.002366 20 H -0.008412 -0.000141 -0.000179 0.000019 0.000007 -0.002588 21 H 0.007517 0.001012 -0.000134 -0.000137 -0.000177 0.000634 13 14 15 16 17 18 1 C -0.030257 0.042905 -0.001435 0.000497 -0.004991 -0.000427 2 Si 0.267816 -0.112783 -0.002861 0.007051 0.000118 -0.031394 3 C -0.077819 -0.003660 -0.000616 0.000725 -0.002000 -0.010909 4 C 0.071243 0.004209 -0.000461 0.000309 -0.000491 0.001022 5 C -0.016714 -0.016843 -0.000474 -0.000073 0.001945 0.001489 6 H -0.001004 -0.000151 0.000001 -0.000000 0.000007 0.000008 7 H 0.000846 -0.000694 0.000003 -0.000000 0.000006 0.000003 8 H -0.001136 -0.000129 0.000003 -0.000001 0.000010 0.000057 9 H -0.001457 0.000347 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001289 -0.001733 0.000006 0.000004 0.000001 0.000029 11 H 0.001543 0.002842 0.000005 -0.000015 0.000015 0.001418 12 F -0.023380 -0.020198 0.003294 -0.000234 -0.000511 -0.003733 13 C 5.538706 0.072638 -0.069257 -0.028776 -0.045863 0.413308 14 C 0.072638 5.339465 0.444935 0.396296 0.415692 -0.026803 15 H -0.069257 0.444935 0.547910 -0.031143 -0.031759 -0.005090 16 H -0.028776 0.396296 -0.031143 0.586859 -0.032756 -0.007443 17 H -0.045863 0.415692 -0.031759 -0.032756 0.577116 0.007488 18 H 0.413308 -0.026803 -0.005090 -0.007443 0.007488 0.572273 19 H 0.377912 -0.039572 0.007414 -0.007824 -0.005881 -0.035206 20 H -0.004193 0.002008 0.000073 0.000009 -0.000208 -0.000102 21 H 0.009884 -0.002930 0.000087 -0.000100 0.000594 -0.000047 19 20 21 1 C -0.000891 0.396313 0.373951 2 Si 0.001285 -0.029658 -0.010724 3 C 0.007535 -0.001323 -0.014333 4 C -0.006362 0.014279 0.013479 5 C -0.001767 -0.015248 -0.035407 6 H 0.000031 -0.001329 -0.012323 7 H 0.000000 -0.008412 0.007517 8 H 0.000170 -0.000141 0.001012 9 H 0.000022 -0.000179 -0.000134 10 H 0.000037 0.000019 -0.000137 11 H 0.000431 0.000007 -0.000177 12 F 0.002366 -0.002588 0.000634 13 C 0.377912 -0.004193 0.009884 14 C -0.039572 0.002008 -0.002930 15 H 0.007414 0.000073 0.000087 16 H -0.007824 0.000009 -0.000100 17 H -0.005881 -0.000208 0.000594 18 H -0.035206 -0.000102 -0.000047 19 H 0.579484 0.000101 -0.000069 20 H 0.000101 0.560719 -0.031747 21 H -0.000069 -0.031747 0.577828 Mulliken charges: 1 1 C -0.718017 2 Si 1.661861 3 C -0.680832 4 C -0.183778 5 C -0.131236 6 H 0.100030 7 H 0.111609 8 H 0.105068 9 H 0.100160 10 H 0.132219 11 H 0.114578 12 F -0.530103 13 C -0.452752 14 C -0.495840 15 H 0.139366 16 H 0.116616 17 H 0.121467 18 H 0.124057 19 H 0.120784 20 H 0.121603 21 H 0.123142 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473272 2 Si 1.661861 3 C -0.434035 4 C 0.021450 5 C 0.080403 12 F -0.530103 13 C -0.207911 14 C -0.118392 APT charges: 1 1 C -0.293863 2 Si 1.580209 3 C -0.290957 4 C 0.115563 5 C 0.120773 6 H -0.059690 7 H -0.039909 8 H -0.044829 9 H -0.054519 10 H -0.019740 11 H -0.002966 12 F -0.695700 13 C -0.276951 14 C 0.091137 15 H -0.007591 16 H -0.046741 17 H -0.015165 18 H -0.026062 19 H -0.013754 20 H -0.008688 21 H -0.010557 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313108 2 Si 1.580209 3 C -0.313663 4 C 0.016215 5 C 0.021175 12 F -0.695700 13 C -0.316767 14 C 0.021640 Electronic spatial extent (au): = 1312.7052 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3773 Y= 0.5020 Z= -1.7654 Tot= 1.8737 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2669 YY= -57.9366 ZZ= -60.6553 XY= 0.3390 XZ= -1.9464 YZ= 1.3163 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3527 YY= 0.6830 ZZ= -2.0357 XY= 0.3390 XZ= -1.9464 YZ= 1.3163 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0479 YYY= -6.5226 ZZZ= 5.0002 XYY= 2.2032 XXY= -3.2192 XXZ= 4.4388 XZZ= -1.2110 YZZ= 2.0635 YYZ= 3.0981 XYZ= 2.4376 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.1148 YYYY= -363.5063 ZZZZ= -288.9664 XXXY= -7.5271 XXXZ= 3.9941 YYYX= -6.3189 YYYZ= -8.9503 ZZZX= 2.2398 ZZZY= -3.1615 XXYY= -256.3710 XXZZ= -242.1189 YYZZ= -107.1622 XXYZ= -5.1246 YYXZ= 1.6570 ZZXY= 1.3529 N-N= 4.849516670815D+02 E-N=-2.446251859552D+03 KE= 6.240400549885D+02 Exact polarizability: 108.108 0.770 88.504 -0.630 2.809 80.904 Approx polarizability: 132.906 -0.466 124.763 -0.204 0.470 122.118 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000804325 -0.000140144 -0.000159956 2 14 -0.000467280 0.000141370 -0.000105339 3 6 0.000635762 -0.000220955 0.000358224 4 6 -0.000111742 0.000357711 0.000002396 5 6 -0.000328568 -0.000241387 -0.000051159 6 1 0.000249386 0.000239994 0.000134574 7 1 -0.000042999 -0.000013349 -0.000007808 8 1 -0.000020865 -0.000004194 -0.000012303 9 1 0.000142460 -0.000321564 -0.000062244 10 1 -0.000129249 -0.000045481 -0.000066590 11 1 -0.000371331 0.000044957 -0.000120297 12 9 0.000059260 -0.000036476 0.000074246 13 6 0.000053120 -0.000025409 0.000063261 14 6 -0.000010876 0.000014272 -0.000073986 15 1 -0.000020158 -0.000016545 -0.000003739 16 1 0.000012033 -0.000000382 0.000011641 17 1 0.000005873 0.000003717 0.000013689 18 1 0.000020172 0.000005026 -0.000017711 19 1 0.000006039 0.000008778 0.000005864 20 1 -0.000361075 0.000133027 -0.000007419 21 1 -0.000124288 0.000117035 0.000024656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000804325 RMS 0.000198470 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 28 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9254047523 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= -0.000095 0.000023 -0.000017 Rot= 1.000000 -0.000014 0.000003 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) = -626.034849174 A.U. after 7 cycles NFock= 7 Conv=0.51D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.52323334D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.77D+01 1.48D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.34D-02 2.39D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.23D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.87D-07 4.49D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.41D-10 1.69D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.25D-13 4.88D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.27D-16 1.86D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.49 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. ********************************************************************** Alpha occ. eigenvalues -- -66.10933 -24.64779 -10.17201 -10.17105 -10.16591 Alpha occ. eigenvalues -- -10.16073 -10.15284 -10.15263 -5.27933 -3.64013 Alpha occ. eigenvalues -- -3.63664 -3.63592 -1.16466 -0.80772 -0.76037 Alpha occ. eigenvalues -- -0.71206 -0.65202 -0.62018 -0.57004 -0.51466 Alpha occ. eigenvalues -- -0.47212 -0.46749 -0.44915 -0.44084 -0.43047 Alpha occ. eigenvalues -- -0.41324 -0.40895 -0.39075 -0.37105 -0.36554 Alpha occ. eigenvalues -- -0.35550 -0.35439 -0.34031 -0.33073 -0.28834 Alpha occ. eigenvalues -- -0.28400 Alpha virt. eigenvalues -- -0.00748 0.00508 0.01398 0.01891 0.03324 Alpha virt. eigenvalues -- 0.03647 0.04069 0.05093 0.05549 0.05894 Alpha virt. eigenvalues -- 0.06268 0.07217 0.08214 0.08564 0.08831 Alpha virt. eigenvalues -- 0.09918 0.10346 0.10760 0.11366 0.11574 Alpha virt. eigenvalues -- 0.11921 0.12473 0.12824 0.13480 0.14435 Alpha virt. eigenvalues -- 0.14675 0.15242 0.15687 0.16232 0.16397 Alpha virt. eigenvalues -- 0.17203 0.18174 0.20071 0.20551 0.20785 Alpha virt. eigenvalues -- 0.21157 0.22844 0.22946 0.24336 0.24954 Alpha virt. eigenvalues -- 0.25709 0.26260 0.26764 0.28058 0.29538 Alpha virt. eigenvalues -- 0.30328 0.30514 0.30929 0.32898 0.33453 Alpha virt. eigenvalues -- 0.33966 0.35518 0.36191 0.36940 0.37654 Alpha virt. eigenvalues -- 0.39794 0.41181 0.42058 0.42233 0.43502 Alpha virt. eigenvalues -- 0.44424 0.46200 0.46719 0.47224 0.48919 Alpha virt. eigenvalues -- 0.51204 0.51350 0.52159 0.54725 0.55193 Alpha virt. eigenvalues -- 0.55715 0.57302 0.58147 0.60226 0.60985 Alpha virt. eigenvalues -- 0.62157 0.63006 0.63704 0.63839 0.65085 Alpha virt. eigenvalues -- 0.66339 0.67069 0.67322 0.70580 0.70886 Alpha virt. eigenvalues -- 0.71877 0.72285 0.73382 0.74220 0.75132 Alpha virt. eigenvalues -- 0.75435 0.76402 0.77425 0.80243 0.80934 Alpha virt. eigenvalues -- 0.83225 0.85828 0.86573 0.88183 0.89269 Alpha virt. eigenvalues -- 0.92201 0.94077 0.95555 0.97458 0.98495 Alpha virt. eigenvalues -- 1.04000 1.05353 1.06701 1.08604 1.09028 Alpha virt. eigenvalues -- 1.13087 1.14726 1.15509 1.18228 1.18949 Alpha virt. eigenvalues -- 1.23330 1.23885 1.25433 1.27071 1.28439 Alpha virt. eigenvalues -- 1.29355 1.31077 1.32977 1.35448 1.36818 Alpha virt. eigenvalues -- 1.38131 1.38564 1.39943 1.43550 1.44066 Alpha virt. eigenvalues -- 1.46131 1.47680 1.48675 1.51043 1.52502 Alpha virt. eigenvalues -- 1.57129 1.65116 1.68288 1.69470 1.72945 Alpha virt. eigenvalues -- 1.73791 1.77967 1.80042 1.80512 1.82395 Alpha virt. eigenvalues -- 1.84318 1.86663 1.87292 1.88429 1.89874 Alpha virt. eigenvalues -- 1.91727 1.93542 1.97951 1.99889 2.02119 Alpha virt. eigenvalues -- 2.02833 2.07614 2.09206 2.12022 2.14061 Alpha virt. eigenvalues -- 2.16137 2.18048 2.19684 2.21536 2.22903 Alpha virt. eigenvalues -- 2.23724 2.25777 2.27128 2.28583 2.30664 Alpha virt. eigenvalues -- 2.32572 2.33646 2.35011 2.37576 2.38591 Alpha virt. eigenvalues -- 2.39661 2.42750 2.43764 2.46510 2.47323 Alpha virt. eigenvalues -- 2.51721 2.56391 2.57131 2.60923 2.64491 Alpha virt. eigenvalues -- 2.70417 2.73805 2.75562 2.76773 2.78118 Alpha virt. eigenvalues -- 2.80005 2.80944 2.81552 2.83479 2.84795 Alpha virt. eigenvalues -- 2.87113 2.90063 2.91248 2.98212 3.03627 Alpha virt. eigenvalues -- 3.12049 3.20648 3.21704 3.23721 3.26779 Alpha virt. eigenvalues -- 3.27608 3.28686 3.29454 3.32947 3.36019 Alpha virt. eigenvalues -- 3.40594 3.41919 3.44028 3.44708 3.47387 Alpha virt. eigenvalues -- 3.49585 3.51153 3.52630 3.54723 3.55432 Alpha virt. eigenvalues -- 3.55890 3.58765 3.60630 3.60889 3.63614 Alpha virt. eigenvalues -- 3.65337 3.65926 3.69923 3.72918 3.74025 Alpha virt. eigenvalues -- 3.80067 3.81722 3.85848 3.90919 3.93731 Alpha virt. eigenvalues -- 4.18883 4.19708 4.21137 4.23240 4.23805 Alpha virt. eigenvalues -- 4.27857 4.31147 4.39547 4.41609 4.42169 Alpha virt. eigenvalues -- 4.46236 5.97279 6.40403 6.43816 6.49451 Alpha virt. eigenvalues -- 9.10161 9.10304 9.23290 9.27087 9.46457 Alpha virt. eigenvalues -- 11.54767 11.66568 11.74045 23.85159 23.89543 Alpha virt. eigenvalues -- 23.96507 23.99448 24.01479 24.04295 66.89351 Alpha virt. eigenvalues -- 141.47526 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.762017 0.237194 0.013302 -0.053092 0.043192 -0.024835 2 Si 0.237194 11.527490 0.297187 -0.062834 -0.041519 0.001720 3 C 0.013302 0.297187 5.728551 0.094003 -0.066042 0.012004 4 C -0.053092 -0.062834 0.094003 5.300827 0.123501 -0.032218 5 C 0.043192 -0.041519 -0.066042 0.123501 5.382299 0.399612 6 H -0.024835 0.001720 0.012004 -0.032218 0.399612 0.608522 7 H -0.081652 0.018570 -0.009837 -0.049480 0.463851 -0.040307 8 H -0.008244 0.014228 -0.069981 0.453574 -0.054616 -0.008741 9 H 0.018655 0.003607 -0.019388 0.396664 -0.042165 -0.000697 10 H -0.015241 -0.006436 0.400750 -0.056166 0.020052 -0.000147 11 H 0.001025 -0.033860 0.383989 -0.018675 0.013473 -0.000185 12 F 0.049541 0.290655 0.017343 -0.008262 -0.025496 -0.000069 13 C -0.029854 0.268161 -0.076991 0.070806 -0.017537 -0.000991 14 C 0.043157 -0.112708 -0.003803 0.004040 -0.016708 -0.000152 15 H -0.001457 -0.002842 -0.000626 -0.000454 -0.000461 0.000001 16 H 0.000501 0.007078 0.000732 0.000305 -0.000080 -0.000000 17 H -0.005051 0.000109 -0.002003 -0.000488 0.001980 0.000007 18 H -0.000568 -0.031464 -0.010932 0.001044 0.001566 0.000008 19 H -0.000906 0.001394 0.007459 -0.006303 -0.001770 0.000031 20 H 0.396593 -0.028937 -0.001244 0.014028 -0.016076 -0.001308 21 H 0.374051 -0.010273 -0.014255 0.013274 -0.035489 -0.012413 7 8 9 10 11 12 1 C -0.081652 -0.008244 0.018655 -0.015241 0.001025 0.049541 2 Si 0.018570 0.014228 0.003607 -0.006436 -0.033860 0.290655 3 C -0.009837 -0.069981 -0.019388 0.400750 0.383989 0.017343 4 C -0.049480 0.453574 0.396664 -0.056166 -0.018675 -0.008262 5 C 0.463851 -0.054616 -0.042165 0.020052 0.013473 -0.025496 6 H -0.040307 -0.008741 -0.000697 -0.000147 -0.000185 -0.000069 7 H 0.587946 0.007963 -0.007820 0.000817 -0.000245 -0.000649 8 H 0.007963 0.604553 -0.040341 0.007616 -0.010865 -0.000155 9 H -0.007820 -0.040341 0.604904 -0.011588 -0.000660 -0.000045 10 H 0.000817 0.007616 -0.011588 0.563341 -0.030180 -0.001566 11 H -0.000245 -0.010865 -0.000660 -0.030180 0.575314 0.000674 12 F -0.000649 -0.000155 -0.000045 -0.001566 0.000674 9.253288 13 C 0.000833 -0.001120 -0.001450 -0.001230 0.001392 -0.023623 14 C -0.000690 -0.000114 0.000349 -0.001696 0.002805 -0.020175 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003301 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000234 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000505 18 H 0.000003 0.000057 -0.000001 0.000029 0.001399 -0.003712 19 H 0.000001 0.000171 0.000022 0.000037 0.000434 0.002367 20 H -0.008490 -0.000138 -0.000178 0.000021 0.000007 -0.002612 21 H 0.007508 0.001012 -0.000134 -0.000135 -0.000176 0.000626 13 14 15 16 17 18 1 C -0.029854 0.043157 -0.001457 0.000501 -0.005051 -0.000568 2 Si 0.268161 -0.112708 -0.002842 0.007078 0.000109 -0.031464 3 C -0.076991 -0.003803 -0.000626 0.000732 -0.002003 -0.010932 4 C 0.070806 0.004040 -0.000454 0.000305 -0.000488 0.001044 5 C -0.017537 -0.016708 -0.000461 -0.000080 0.001980 0.001566 6 H -0.000991 -0.000152 0.000001 -0.000000 0.000007 0.000008 7 H 0.000833 -0.000690 0.000003 -0.000000 0.000006 0.000003 8 H -0.001120 -0.000114 0.000003 -0.000001 0.000010 0.000057 9 H -0.001450 0.000349 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001230 -0.001696 0.000006 0.000004 0.000001 0.000029 11 H 0.001392 0.002805 0.000005 -0.000015 0.000015 0.001399 12 F -0.023623 -0.020175 0.003301 -0.000234 -0.000505 -0.003712 13 C 5.537109 0.072941 -0.069395 -0.028768 -0.045717 0.413504 14 C 0.072941 5.339384 0.444986 0.396261 0.415586 -0.026734 15 H -0.069395 0.444986 0.548035 -0.031167 -0.031763 -0.005099 16 H -0.028768 0.396261 -0.031167 0.586944 -0.032746 -0.007434 17 H -0.045717 0.415586 -0.031763 -0.032746 0.577165 0.007488 18 H 0.413504 -0.026734 -0.005099 -0.007434 0.007488 0.572224 19 H 0.377888 -0.039693 0.007434 -0.007825 -0.005886 -0.035221 20 H -0.004154 0.001936 0.000072 0.000009 -0.000198 -0.000098 21 H 0.009760 -0.002899 0.000086 -0.000100 0.000593 -0.000045 19 20 21 1 C -0.000906 0.396593 0.374051 2 Si 0.001394 -0.028937 -0.010273 3 C 0.007459 -0.001244 -0.014255 4 C -0.006303 0.014028 0.013274 5 C -0.001770 -0.016076 -0.035489 6 H 0.000031 -0.001308 -0.012413 7 H 0.000001 -0.008490 0.007508 8 H 0.000171 -0.000138 0.001012 9 H 0.000022 -0.000178 -0.000134 10 H 0.000037 0.000021 -0.000135 11 H 0.000434 0.000007 -0.000176 12 F 0.002367 -0.002612 0.000626 13 C 0.377888 -0.004154 0.009760 14 C -0.039693 0.001936 -0.002899 15 H 0.007434 0.000072 0.000086 16 H -0.007825 0.000009 -0.000100 17 H -0.005886 -0.000198 0.000593 18 H -0.035221 -0.000098 -0.000045 19 H 0.579768 0.000100 -0.000064 20 H 0.000100 0.561399 -0.031885 21 H -0.000064 -0.031885 0.578135 Mulliken charges: 1 1 C -0.718330 2 Si 1.663480 3 C -0.680219 4 C -0.184092 5 C -0.131569 6 H 0.100159 7 H 0.111669 8 H 0.105128 9 H 0.100267 10 H 0.131710 11 H 0.114326 12 F -0.530693 13 C -0.451563 14 C -0.496070 15 H 0.139332 16 H 0.116538 17 H 0.121399 18 H 0.123985 19 H 0.120564 20 H 0.121154 21 H 0.122824 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.474351 2 Si 1.663480 3 C -0.434183 4 C 0.021302 5 C 0.080259 12 F -0.530693 13 C -0.207014 14 C -0.118801 APT charges: 1 1 C -0.294492 2 Si 1.582114 3 C -0.291426 4 C 0.114969 5 C 0.120155 6 H -0.059536 7 H -0.039942 8 H -0.044874 9 H -0.054447 10 H -0.019810 11 H -0.002863 12 F -0.695599 13 C -0.276677 14 C 0.091139 15 H -0.007682 16 H -0.046763 17 H -0.015175 18 H -0.026072 19 H -0.013919 20 H -0.008634 21 H -0.010467 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313593 2 Si 1.582114 3 C -0.314098 4 C 0.015648 5 C 0.020678 12 F -0.695599 13 C -0.316669 14 C 0.021519 Electronic spatial extent (au): = 1312.8016 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3981 Y= 0.5066 Z= -1.7684 Tot= 1.8821 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2814 YY= -57.8890 ZZ= -60.6576 XY= 0.3508 XZ= -1.9452 YZ= 1.3325 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3280 YY= 0.7203 ZZ= -2.0483 XY= 0.3508 XZ= -1.9452 YZ= 1.3325 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1317 YYY= -6.4125 ZZZ= 4.9855 XYY= 2.0380 XXY= -3.3218 XXZ= 4.4458 XZZ= -1.2578 YZZ= 2.0520 YYZ= 3.0930 XYZ= 2.3730 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.7455 YYYY= -363.2760 ZZZZ= -288.9883 XXXY= -7.2677 XXXZ= 3.9365 YYYX= -6.4301 YYYZ= -8.8847 ZZZX= 2.2987 ZZZY= -3.1278 XXYY= -256.1118 XXZZ= -242.0757 YYZZ= -107.1502 XXYZ= -4.9898 YYXZ= 1.6836 ZZXY= 1.3634 N-N= 4.849254047523D+02 E-N=-2.446200723975D+03 KE= 6.240387246579D+02 Exact polarizability: 108.044 0.788 88.517 -0.636 2.804 80.896 Approx polarizability: 132.792 -0.426 124.793 -0.214 0.452 122.087 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000798453 0.000151366 0.000167124 2 14 0.000467805 -0.000141704 0.000105332 3 6 -0.000632913 0.000207962 -0.000365598 4 6 0.000102916 -0.000359903 -0.000005043 5 6 0.000319714 0.000246414 0.000050289 6 1 -0.000244659 -0.000247443 -0.000131382 7 1 0.000042539 0.000011511 0.000007533 8 1 0.000021218 0.000004475 0.000012213 9 1 -0.000134619 0.000323514 0.000060795 10 1 0.000130942 0.000046534 0.000063689 11 1 0.000370085 -0.000037298 0.000127229 12 9 -0.000059418 0.000035518 -0.000074836 13 6 -0.000052875 0.000026525 -0.000063313 14 6 0.000010766 -0.000013003 0.000074839 15 1 0.000019938 0.000017227 0.000004415 16 1 -0.000012073 0.000002248 -0.000010709 17 1 -0.000006378 -0.000002674 -0.000012297 18 1 -0.000019528 -0.000003795 0.000017300 19 1 -0.000005674 -0.000007283 -0.000005699 20 1 0.000357566 -0.000140759 -0.000000261 21 1 0.000123101 -0.000119432 -0.000021623 ------------------------------------------------------------------- Cartesian Forces: Max 0.000798453 RMS 0.000198013 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 28 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9398041078 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= -0.000005 -0.000038 -0.000061 Rot= 1.000000 -0.000011 -0.000001 0.000019 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) = -626.034847964 A.U. after 7 cycles NFock= 7 Conv=0.49D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51650322D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.49D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.35D-02 2.38D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.26D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.87D-07 4.63D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.42D-10 1.67D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.27D-13 4.96D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.28D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.49 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. ********************************************************************** Alpha occ. eigenvalues -- -66.10930 -24.64787 -10.17203 -10.17093 -10.16599 Alpha occ. eigenvalues -- -10.16081 -10.15284 -10.15257 -5.27931 -3.64010 Alpha occ. eigenvalues -- -3.63662 -3.63589 -1.16478 -0.80775 -0.76044 Alpha occ. eigenvalues -- -0.71204 -0.65210 -0.62027 -0.57006 -0.51460 Alpha occ. eigenvalues -- -0.47214 -0.46746 -0.44924 -0.44090 -0.43050 Alpha occ. eigenvalues -- -0.41331 -0.40905 -0.39087 -0.37099 -0.36574 Alpha occ. eigenvalues -- -0.35555 -0.35476 -0.34010 -0.33066 -0.28826 Alpha occ. eigenvalues -- -0.28375 Alpha virt. eigenvalues -- -0.00750 0.00508 0.01399 0.01890 0.03328 Alpha virt. eigenvalues -- 0.03656 0.04068 0.05097 0.05546 0.05891 Alpha virt. eigenvalues -- 0.06265 0.07218 0.08218 0.08563 0.08832 Alpha virt. eigenvalues -- 0.09914 0.10346 0.10758 0.11363 0.11572 Alpha virt. eigenvalues -- 0.11921 0.12465 0.12822 0.13476 0.14435 Alpha virt. eigenvalues -- 0.14676 0.15241 0.15691 0.16231 0.16390 Alpha virt. eigenvalues -- 0.17201 0.18171 0.20061 0.20542 0.20816 Alpha virt. eigenvalues -- 0.21163 0.22874 0.22937 0.24342 0.24945 Alpha virt. eigenvalues -- 0.25708 0.26250 0.26757 0.28071 0.29526 Alpha virt. eigenvalues -- 0.30324 0.30506 0.30936 0.32901 0.33461 Alpha virt. eigenvalues -- 0.33965 0.35512 0.36194 0.36947 0.37655 Alpha virt. eigenvalues -- 0.39794 0.41175 0.42056 0.42231 0.43503 Alpha virt. eigenvalues -- 0.44429 0.46195 0.46707 0.47209 0.48923 Alpha virt. eigenvalues -- 0.51214 0.51352 0.52134 0.54726 0.55192 Alpha virt. eigenvalues -- 0.55716 0.57293 0.58171 0.60217 0.60999 Alpha virt. eigenvalues -- 0.62155 0.62998 0.63661 0.63849 0.65086 Alpha virt. eigenvalues -- 0.66344 0.67088 0.67327 0.70565 0.70818 Alpha virt. eigenvalues -- 0.71899 0.72300 0.73417 0.74248 0.75116 Alpha virt. eigenvalues -- 0.75457 0.76406 0.77432 0.80306 0.80919 Alpha virt. eigenvalues -- 0.83228 0.85831 0.86564 0.88252 0.89255 Alpha virt. eigenvalues -- 0.92207 0.94073 0.95591 0.97463 0.98362 Alpha virt. eigenvalues -- 1.04032 1.05374 1.06649 1.08561 1.09051 Alpha virt. eigenvalues -- 1.13129 1.14701 1.15518 1.18230 1.18935 Alpha virt. eigenvalues -- 1.23310 1.23895 1.25472 1.27055 1.28439 Alpha virt. eigenvalues -- 1.29344 1.31077 1.33017 1.35483 1.36851 Alpha virt. eigenvalues -- 1.38131 1.38592 1.39955 1.43558 1.44065 Alpha virt. eigenvalues -- 1.46133 1.47657 1.48677 1.51019 1.52513 Alpha virt. eigenvalues -- 1.57102 1.65096 1.68285 1.69492 1.72938 Alpha virt. eigenvalues -- 1.73789 1.77943 1.80033 1.80554 1.82424 Alpha virt. eigenvalues -- 1.84279 1.86741 1.87289 1.88316 1.89923 Alpha virt. eigenvalues -- 1.91675 1.93509 1.98074 1.99870 2.02050 Alpha virt. eigenvalues -- 2.03017 2.07499 2.09230 2.12006 2.14034 Alpha virt. eigenvalues -- 2.16140 2.18175 2.19665 2.21510 2.22936 Alpha virt. eigenvalues -- 2.23733 2.25736 2.27154 2.28548 2.30703 Alpha virt. eigenvalues -- 2.32570 2.33649 2.35015 2.37584 2.38622 Alpha virt. eigenvalues -- 2.39610 2.42644 2.43648 2.46549 2.47304 Alpha virt. eigenvalues -- 2.51824 2.56413 2.57176 2.60940 2.64464 Alpha virt. eigenvalues -- 2.70419 2.73775 2.75559 2.76776 2.78102 Alpha virt. eigenvalues -- 2.80027 2.80955 2.81547 2.83438 2.84832 Alpha virt. eigenvalues -- 2.87091 2.90199 2.91174 2.98238 3.03611 Alpha virt. eigenvalues -- 3.12030 3.20637 3.21833 3.23706 3.26758 Alpha virt. eigenvalues -- 3.27634 3.28634 3.29449 3.33036 3.35903 Alpha virt. eigenvalues -- 3.40571 3.41900 3.43991 3.44749 3.47395 Alpha virt. eigenvalues -- 3.49606 3.51159 3.52563 3.54732 3.55371 Alpha virt. eigenvalues -- 3.55929 3.58778 3.60676 3.60867 3.63593 Alpha virt. eigenvalues -- 3.65389 3.65841 3.69903 3.72909 3.73959 Alpha virt. eigenvalues -- 3.80094 3.81741 3.85841 3.90972 3.93725 Alpha virt. eigenvalues -- 4.18901 4.19707 4.21152 4.23235 4.23792 Alpha virt. eigenvalues -- 4.27789 4.31111 4.39675 4.41629 4.42171 Alpha virt. eigenvalues -- 4.46411 5.97227 6.40389 6.43808 6.49429 Alpha virt. eigenvalues -- 9.10153 9.10296 9.23273 9.27065 9.46463 Alpha virt. eigenvalues -- 11.54703 11.66560 11.74044 23.85185 23.89535 Alpha virt. eigenvalues -- 23.96528 23.99472 24.01468 24.04334 66.89345 Alpha virt. eigenvalues -- 141.47461 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.761723 0.239505 0.014158 -0.053550 0.041598 -0.024224 2 Si 0.239505 11.529263 0.297027 -0.063379 -0.042696 0.001782 3 C 0.014158 0.297027 5.728548 0.093368 -0.066586 0.012190 4 C -0.053550 -0.063379 0.093368 5.302042 0.124890 -0.032910 5 C 0.041598 -0.042696 -0.066586 0.124890 5.382741 0.399140 6 H -0.024224 0.001782 0.012190 -0.032910 0.399140 0.608988 7 H -0.082010 0.018636 -0.009729 -0.049697 0.464131 -0.040261 8 H -0.008421 0.014333 -0.069831 0.453247 -0.054423 -0.008797 9 H 0.018636 0.003614 -0.018808 0.396414 -0.042201 -0.000700 10 H -0.015206 -0.006412 0.400767 -0.056262 0.020083 -0.000145 11 H 0.001135 -0.034004 0.383954 -0.018756 0.013502 -0.000187 12 F 0.049157 0.290564 0.017431 -0.008183 -0.025395 -0.000071 13 C -0.030467 0.268199 -0.077368 0.071155 -0.017327 -0.001001 14 C 0.043233 -0.113121 -0.003763 0.004186 -0.016788 -0.000151 15 H -0.001448 -0.002855 -0.000619 -0.000460 -0.000466 0.000001 16 H 0.000500 0.007069 0.000728 0.000306 -0.000078 -0.000000 17 H -0.005029 0.000120 -0.002003 -0.000485 0.001959 0.000007 18 H -0.000463 -0.031459 -0.010939 0.001038 0.001500 0.000008 19 H -0.000929 0.001396 0.007518 -0.006360 -0.001735 0.000031 20 H 0.396228 -0.029481 -0.001389 0.014150 -0.015082 -0.001335 21 H 0.373838 -0.010721 -0.014352 0.013474 -0.035290 -0.012398 7 8 9 10 11 12 1 C -0.082010 -0.008421 0.018636 -0.015206 0.001135 0.049157 2 Si 0.018636 0.014333 0.003614 -0.006412 -0.034004 0.290564 3 C -0.009729 -0.069831 -0.018808 0.400767 0.383954 0.017431 4 C -0.049697 0.453247 0.396414 -0.056262 -0.018756 -0.008183 5 C 0.464131 -0.054423 -0.042201 0.020083 0.013502 -0.025395 6 H -0.040261 -0.008797 -0.000700 -0.000145 -0.000187 -0.000071 7 H 0.587978 0.007969 -0.007812 0.000807 -0.000245 -0.000654 8 H 0.007969 0.604705 -0.040383 0.007611 -0.010859 -0.000155 9 H -0.007812 -0.040383 0.604570 -0.011518 -0.000658 -0.000044 10 H 0.000807 0.007611 -0.011518 0.563403 -0.030181 -0.001586 11 H -0.000245 -0.010859 -0.000658 -0.030181 0.575512 0.000675 12 F -0.000654 -0.000155 -0.000044 -0.001586 0.000675 9.253163 13 C 0.000848 -0.001114 -0.001449 -0.001246 0.001385 -0.023570 14 C -0.000696 -0.000129 0.000344 -0.001693 0.002821 -0.020216 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003298 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000234 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000509 18 H 0.000003 0.000057 -0.000001 0.000030 0.001402 -0.003722 19 H 0.000000 0.000172 0.000022 0.000037 0.000431 0.002366 20 H -0.008414 -0.000139 -0.000177 0.000021 0.000007 -0.002578 21 H 0.007525 0.001025 -0.000136 -0.000136 -0.000179 0.000631 13 14 15 16 17 18 1 C -0.030467 0.043233 -0.001448 0.000500 -0.005029 -0.000463 2 Si 0.268199 -0.113121 -0.002855 0.007069 0.000120 -0.031459 3 C -0.077368 -0.003763 -0.000619 0.000728 -0.002003 -0.010939 4 C 0.071155 0.004186 -0.000460 0.000306 -0.000485 0.001038 5 C -0.017327 -0.016788 -0.000466 -0.000078 0.001959 0.001500 6 H -0.001001 -0.000151 0.000001 -0.000000 0.000007 0.000008 7 H 0.000848 -0.000696 0.000003 -0.000000 0.000006 0.000003 8 H -0.001114 -0.000129 0.000003 -0.000001 0.000010 0.000057 9 H -0.001449 0.000344 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001246 -0.001693 0.000006 0.000004 0.000001 0.000030 11 H 0.001385 0.002821 0.000005 -0.000015 0.000015 0.001402 12 F -0.023570 -0.020216 0.003298 -0.000234 -0.000509 -0.003722 13 C 5.538042 0.072896 -0.069344 -0.028752 -0.045771 0.413378 14 C 0.072896 5.339522 0.444978 0.396248 0.415633 -0.026660 15 H -0.069344 0.444978 0.547964 -0.031149 -0.031770 -0.005096 16 H -0.028752 0.396248 -0.031149 0.586893 -0.032754 -0.007439 17 H -0.045771 0.415633 -0.031770 -0.032754 0.577174 0.007483 18 H 0.413378 -0.026660 -0.005096 -0.007439 0.007483 0.572158 19 H 0.377847 -0.039645 0.007424 -0.007824 -0.005883 -0.035204 20 H -0.004181 0.001998 0.000073 0.000009 -0.000208 -0.000102 21 H 0.009938 -0.002954 0.000087 -0.000100 0.000593 -0.000047 19 20 21 1 C -0.000929 0.396228 0.373838 2 Si 0.001396 -0.029481 -0.010721 3 C 0.007518 -0.001389 -0.014352 4 C -0.006360 0.014150 0.013474 5 C -0.001735 -0.015082 -0.035290 6 H 0.000031 -0.001335 -0.012398 7 H 0.000000 -0.008414 0.007525 8 H 0.000172 -0.000139 0.001025 9 H 0.000022 -0.000177 -0.000136 10 H 0.000037 0.000021 -0.000136 11 H 0.000431 0.000007 -0.000179 12 F 0.002366 -0.002578 0.000631 13 C 0.377847 -0.004181 0.009938 14 C -0.039645 0.001998 -0.002954 15 H 0.007424 0.000073 0.000087 16 H -0.007824 0.000009 -0.000100 17 H -0.005883 -0.000208 0.000593 18 H -0.035204 -0.000102 -0.000047 19 H 0.579636 0.000101 -0.000066 20 H 0.000101 0.560570 -0.031741 21 H -0.000066 -0.031741 0.577818 Mulliken charges: 1 1 C -0.717965 2 Si 1.662619 3 C -0.680302 4 C -0.184229 5 C -0.131477 6 H 0.100031 7 H 0.111611 8 H 0.105119 9 H 0.100288 10 H 0.131615 11 H 0.114238 12 F -0.530368 13 C -0.452097 14 C -0.496043 15 H 0.139363 16 H 0.116590 17 H 0.121410 18 H 0.124073 19 H 0.120664 20 H 0.121671 21 H 0.123190 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473104 2 Si 1.662619 3 C -0.434449 4 C 0.021178 5 C 0.080165 12 F -0.530368 13 C -0.207361 14 C -0.118680 APT charges: 1 1 C -0.293515 2 Si 1.581191 3 C -0.291845 4 C 0.115186 5 C 0.120527 6 H -0.059907 7 H -0.039818 8 H -0.045006 9 H -0.054179 10 H -0.019794 11 H -0.003085 12 F -0.695651 13 C -0.276778 14 C 0.091172 15 H -0.007646 16 H -0.046725 17 H -0.015195 18 H -0.026075 19 H -0.013828 20 H -0.008474 21 H -0.010557 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.312546 2 Si 1.581191 3 C -0.314724 4 C 0.016001 5 C 0.020803 12 F -0.695651 13 C -0.316680 14 C 0.021606 Electronic spatial extent (au): = 1312.7524 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3882 Y= 0.5017 Z= -1.7682 Tot= 1.8785 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2631 YY= -57.9257 ZZ= -60.6528 XY= 0.3742 XZ= -1.9312 YZ= 1.3277 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3508 YY= 0.6882 ZZ= -2.0389 XY= 0.3742 XZ= -1.9312 YZ= 1.3277 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0568 YYY= -6.5106 ZZZ= 4.9995 XYY= 2.1296 XXY= -3.3360 XXZ= 4.4101 XZZ= -1.2401 YZZ= 2.0611 YYZ= 3.0906 XYZ= 2.3993 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.3212 YYYY= -363.5040 ZZZZ= -288.9965 XXXY= -7.2656 XXXZ= 4.0110 YYYX= -6.2363 YYYZ= -8.9157 ZZZX= 2.2403 ZZZY= -3.1278 XXYY= -256.2103 XXZZ= -242.0758 YYZZ= -107.1515 XXYZ= -5.0282 YYXZ= 1.7115 ZZXY= 1.3753 N-N= 4.849398041078D+02 E-N=-2.446228754564D+03 KE= 6.240394913176D+02 Exact polarizability: 108.063 0.768 88.512 -0.620 2.803 80.905 Approx polarizability: 132.823 -0.471 124.787 -0.184 0.453 122.113 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001068190 -0.000647661 -0.000309727 2 14 0.000051281 0.000129072 -0.000009475 3 6 -0.001167722 -0.000128657 -0.000659640 4 6 0.000821837 -0.000018181 0.000313692 5 6 -0.000805815 0.000348577 0.000168799 6 1 -0.000017589 0.000098558 0.000100631 7 1 -0.000059851 -0.000076379 -0.000012908 8 1 0.000006106 -0.000100941 -0.000013601 9 1 0.000028033 0.000102618 0.000123518 10 1 0.000191895 0.000059022 0.000109835 11 1 0.000443765 -0.000061060 0.000133641 12 9 0.000005998 0.000008675 0.000014598 13 6 -0.000037643 0.000022925 0.000010439 14 6 0.000026523 -0.000009640 -0.000005273 15 1 -0.000003718 0.000003041 0.000002432 16 1 0.000002464 0.000002296 0.000000082 17 1 -0.000010524 -0.000004546 0.000001386 18 1 0.000009153 0.000006003 0.000002188 19 1 0.000004249 -0.000002825 -0.000002524 20 1 -0.000439793 0.000130122 -0.000019503 21 1 -0.000116842 0.000138982 0.000051411 ------------------------------------------------------------------- Cartesian Forces: Max 0.001167722 RMS 0.000299524 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 29 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9373325845 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= 0.000005 0.000038 0.000061 Rot= 1.000000 0.000011 0.000001 -0.000019 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) = -626.034847971 A.U. after 7 cycles NFock= 7 Conv=0.53D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51680988D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.46D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.42D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.39D-02 2.41D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.12D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.87D-07 4.49D-05. 38 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.43D-10 1.72D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.26D-13 5.09D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.27D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 362 with 66 vectors. Isotropic polarizability for W= 0.000000 92.50 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. ********************************************************************** Alpha occ. eigenvalues -- -66.10930 -24.64787 -10.17192 -10.17106 -10.16597 Alpha occ. eigenvalues -- -10.16081 -10.15277 -10.15264 -5.27931 -3.64010 Alpha occ. eigenvalues -- -3.63662 -3.63589 -1.16477 -0.80773 -0.76043 Alpha occ. eigenvalues -- -0.71203 -0.65210 -0.62026 -0.57007 -0.51460 Alpha occ. eigenvalues -- -0.47199 -0.46756 -0.44924 -0.44091 -0.43054 Alpha occ. eigenvalues -- -0.41329 -0.40903 -0.39087 -0.37102 -0.36557 Alpha occ. eigenvalues -- -0.35574 -0.35467 -0.34005 -0.33072 -0.28834 Alpha occ. eigenvalues -- -0.28365 Alpha virt. eigenvalues -- -0.00748 0.00509 0.01394 0.01890 0.03323 Alpha virt. eigenvalues -- 0.03657 0.04076 0.05091 0.05549 0.05897 Alpha virt. eigenvalues -- 0.06267 0.07218 0.08212 0.08564 0.08834 Alpha virt. eigenvalues -- 0.09909 0.10347 0.10764 0.11361 0.11567 Alpha virt. eigenvalues -- 0.11926 0.12472 0.12824 0.13469 0.14441 Alpha virt. eigenvalues -- 0.14668 0.15239 0.15680 0.16232 0.16399 Alpha virt. eigenvalues -- 0.17194 0.18165 0.20099 0.20552 0.20795 Alpha virt. eigenvalues -- 0.21157 0.22836 0.22946 0.24360 0.24917 Alpha virt. eigenvalues -- 0.25708 0.26274 0.26762 0.28092 0.29523 Alpha virt. eigenvalues -- 0.30318 0.30522 0.30921 0.32897 0.33445 Alpha virt. eigenvalues -- 0.33973 0.35541 0.36189 0.36937 0.37661 Alpha virt. eigenvalues -- 0.39799 0.41179 0.42066 0.42238 0.43499 Alpha virt. eigenvalues -- 0.44422 0.46181 0.46712 0.47222 0.48884 Alpha virt. eigenvalues -- 0.51191 0.51338 0.52130 0.54716 0.55186 Alpha virt. eigenvalues -- 0.55734 0.57298 0.58131 0.60263 0.60983 Alpha virt. eigenvalues -- 0.62151 0.62996 0.63704 0.63872 0.65060 Alpha virt. eigenvalues -- 0.66343 0.67064 0.67314 0.70532 0.70880 Alpha virt. eigenvalues -- 0.71901 0.72294 0.73411 0.74238 0.75119 Alpha virt. eigenvalues -- 0.75429 0.76408 0.77458 0.80220 0.80947 Alpha virt. eigenvalues -- 0.83214 0.85850 0.86613 0.88206 0.89290 Alpha virt. eigenvalues -- 0.92275 0.94069 0.95479 0.97468 0.98485 Alpha virt. eigenvalues -- 1.03986 1.05306 1.06685 1.08566 1.09031 Alpha virt. eigenvalues -- 1.13120 1.14736 1.15536 1.18225 1.18965 Alpha virt. eigenvalues -- 1.23326 1.23887 1.25421 1.27067 1.28444 Alpha virt. eigenvalues -- 1.29393 1.31076 1.32875 1.35469 1.36900 Alpha virt. eigenvalues -- 1.38148 1.38556 1.39960 1.43553 1.44101 Alpha virt. eigenvalues -- 1.46133 1.47711 1.48678 1.51051 1.52503 Alpha virt. eigenvalues -- 1.57147 1.65124 1.68299 1.69473 1.72988 Alpha virt. eigenvalues -- 1.73774 1.77961 1.80016 1.80521 1.82433 Alpha virt. eigenvalues -- 1.84302 1.86620 1.87284 1.88425 1.89829 Alpha virt. eigenvalues -- 1.91692 1.93613 1.97969 1.99897 2.02082 Alpha virt. eigenvalues -- 2.02799 2.07703 2.09187 2.11999 2.14132 Alpha virt. eigenvalues -- 2.16157 2.18030 2.19701 2.21584 2.22767 Alpha virt. eigenvalues -- 2.23656 2.25760 2.27148 2.28612 2.30683 Alpha virt. eigenvalues -- 2.32591 2.33639 2.35001 2.37577 2.38643 Alpha virt. eigenvalues -- 2.39595 2.42745 2.43753 2.46466 2.47295 Alpha virt. eigenvalues -- 2.51793 2.56402 2.57223 2.60858 2.64473 Alpha virt. eigenvalues -- 2.70408 2.73814 2.75531 2.76776 2.78112 Alpha virt. eigenvalues -- 2.79998 2.80937 2.81537 2.83522 2.84834 Alpha virt. eigenvalues -- 2.87133 2.90042 2.91248 2.98212 3.03592 Alpha virt. eigenvalues -- 3.12030 3.20646 3.21784 3.23708 3.26796 Alpha virt. eigenvalues -- 3.27636 3.28708 3.29469 3.32793 3.36041 Alpha virt. eigenvalues -- 3.40613 3.41866 3.44048 3.44711 3.47421 Alpha virt. eigenvalues -- 3.49522 3.51003 3.52638 3.54706 3.55590 Alpha virt. eigenvalues -- 3.55910 3.58775 3.60684 3.60840 3.63615 Alpha virt. eigenvalues -- 3.65306 3.65891 3.69936 3.72985 3.73953 Alpha virt. eigenvalues -- 3.80077 3.81724 3.85893 3.90882 3.93768 Alpha virt. eigenvalues -- 4.18902 4.19717 4.21135 4.23241 4.23800 Alpha virt. eigenvalues -- 4.27814 4.31075 4.39645 4.41624 4.42259 Alpha virt. eigenvalues -- 4.46337 5.97229 6.40392 6.43805 6.49441 Alpha virt. eigenvalues -- 9.10150 9.10296 9.23268 9.27073 9.46469 Alpha virt. eigenvalues -- 11.54722 11.66560 11.74036 23.85180 23.89531 Alpha virt. eigenvalues -- 23.96524 23.99483 24.01477 24.04314 66.89344 Alpha virt. eigenvalues -- 141.47461 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.760542 0.237975 0.014148 -0.053875 0.042895 -0.024173 2 Si 0.237975 11.529321 0.298402 -0.063164 -0.042956 0.001695 3 C 0.014148 0.298402 5.730706 0.092229 -0.067376 0.012126 4 C -0.053875 -0.063164 0.092229 5.300178 0.125790 -0.032322 5 C 0.042895 -0.042956 -0.067376 0.125790 5.383603 0.399160 6 H -0.024173 0.001695 0.012126 -0.032322 0.399160 0.608291 7 H -0.081491 0.018607 -0.009905 -0.049375 0.463604 -0.040356 8 H -0.008052 0.014285 -0.070216 0.453548 -0.054670 -0.008741 9 H 0.018914 0.003722 -0.018957 0.396412 -0.043043 -0.000698 10 H -0.015280 -0.006770 0.400852 -0.056306 0.020335 -0.000149 11 H 0.000777 -0.034425 0.383427 -0.017745 0.013700 -0.000185 12 F 0.049326 0.290373 0.017174 -0.008192 -0.025344 -0.000069 13 C -0.029642 0.267773 -0.077437 0.070893 -0.016927 -0.000994 14 C 0.042827 -0.112369 -0.003698 0.004063 -0.016762 -0.000152 15 H -0.001444 -0.002848 -0.000623 -0.000456 -0.000470 0.000001 16 H 0.000498 0.007060 0.000729 0.000307 -0.000075 -0.000000 17 H -0.005014 0.000107 -0.002000 -0.000493 0.001965 0.000007 18 H -0.000532 -0.031400 -0.010903 0.001029 0.001556 0.000008 19 H -0.000868 0.001283 0.007476 -0.006306 -0.001803 0.000031 20 H 0.396677 -0.029114 -0.001176 0.014153 -0.016244 -0.001302 21 H 0.374161 -0.010276 -0.014234 0.013279 -0.035606 -0.012338 7 8 9 10 11 12 1 C -0.081491 -0.008052 0.018914 -0.015280 0.000777 0.049326 2 Si 0.018607 0.014285 0.003722 -0.006770 -0.034425 0.290373 3 C -0.009905 -0.070216 -0.018957 0.400852 0.383427 0.017174 4 C -0.049375 0.453548 0.396412 -0.056306 -0.017745 -0.008192 5 C 0.463604 -0.054670 -0.043043 0.020335 0.013700 -0.025344 6 H -0.040356 -0.008741 -0.000698 -0.000149 -0.000185 -0.000069 7 H 0.588047 0.007964 -0.007855 0.000821 -0.000246 -0.000649 8 H 0.007964 0.604533 -0.040279 0.007617 -0.010753 -0.000154 9 H -0.007855 -0.040279 0.605329 -0.011562 -0.000680 -0.000047 10 H 0.000821 0.007617 -0.011562 0.562681 -0.029998 -0.001507 11 H -0.000246 -0.010753 -0.000680 -0.029998 0.574734 0.000664 12 F -0.000649 -0.000154 -0.000047 -0.001507 0.000664 9.253235 13 C 0.000831 -0.001142 -0.001458 -0.001273 0.001549 -0.023432 14 C -0.000689 -0.000115 0.000352 -0.001736 0.002826 -0.020159 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003297 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000234 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000507 18 H 0.000003 0.000057 -0.000001 0.000028 0.001415 -0.003723 19 H 0.000001 0.000170 0.000022 0.000038 0.000434 0.002367 20 H -0.008487 -0.000140 -0.000180 0.000019 0.000007 -0.002622 21 H 0.007500 0.000999 -0.000132 -0.000136 -0.000174 0.000629 13 14 15 16 17 18 1 C -0.029642 0.042827 -0.001444 0.000498 -0.005014 -0.000532 2 Si 0.267773 -0.112369 -0.002848 0.007060 0.000107 -0.031400 3 C -0.077437 -0.003698 -0.000623 0.000729 -0.002000 -0.010903 4 C 0.070893 0.004063 -0.000456 0.000307 -0.000493 0.001029 5 C -0.016927 -0.016762 -0.000470 -0.000075 0.001965 0.001556 6 H -0.000994 -0.000152 0.000001 -0.000000 0.000007 0.000008 7 H 0.000831 -0.000689 0.000003 -0.000000 0.000006 0.000003 8 H -0.001142 -0.000115 0.000003 -0.000001 0.000010 0.000057 9 H -0.001458 0.000352 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001273 -0.001736 0.000006 0.000004 0.000001 0.000028 11 H 0.001549 0.002826 0.000005 -0.000015 0.000015 0.001415 12 F -0.023432 -0.020159 0.003297 -0.000234 -0.000507 -0.003723 13 C 5.537773 0.072691 -0.069308 -0.028793 -0.045809 0.413435 14 C 0.072691 5.339316 0.444942 0.396310 0.415645 -0.026876 15 H -0.069308 0.444942 0.547981 -0.031161 -0.031752 -0.005093 16 H -0.028793 0.396310 -0.031161 0.586911 -0.032749 -0.007437 17 H -0.045809 0.415645 -0.031752 -0.032749 0.577106 0.007493 18 H 0.413435 -0.026876 -0.005093 -0.007437 0.007493 0.572338 19 H 0.377953 -0.039621 0.007423 -0.007825 -0.005884 -0.035223 20 H -0.004166 0.001945 0.000072 0.000009 -0.000198 -0.000099 21 H 0.009706 -0.002877 0.000086 -0.000100 0.000594 -0.000045 19 20 21 1 C -0.000868 0.396677 0.374161 2 Si 0.001283 -0.029114 -0.010276 3 C 0.007476 -0.001176 -0.014234 4 C -0.006306 0.014153 0.013279 5 C -0.001803 -0.016244 -0.035606 6 H 0.000031 -0.001302 -0.012338 7 H 0.000001 -0.008487 0.007500 8 H 0.000170 -0.000140 0.000999 9 H 0.000022 -0.000180 -0.000132 10 H 0.000038 0.000019 -0.000136 11 H 0.000434 0.000007 -0.000174 12 F 0.002367 -0.002622 0.000629 13 C 0.377953 -0.004166 0.009706 14 C -0.039621 0.001945 -0.002877 15 H 0.007423 0.000072 0.000086 16 H -0.007825 0.000009 -0.000100 17 H -0.005884 -0.000198 0.000594 18 H -0.035223 -0.000099 -0.000045 19 H 0.579616 0.000100 -0.000067 20 H 0.000100 0.561549 -0.031890 21 H -0.000067 -0.031890 0.578147 Mulliken charges: 1 1 C -0.718371 2 Si 1.662719 3 C -0.680747 4 C -0.183648 5 C -0.131334 6 H 0.100158 7 H 0.111668 8 H 0.105077 9 H 0.100139 10 H 0.132314 11 H 0.114669 12 F -0.530425 13 C -0.452223 14 C -0.495865 15 H 0.139334 16 H 0.116564 17 H 0.121457 18 H 0.123969 19 H 0.120685 20 H 0.121087 21 H 0.122774 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.474510 2 Si 1.662719 3 C -0.433764 4 C 0.021568 5 C 0.080492 12 F -0.530425 13 C -0.207569 14 C -0.118510 APT charges: 1 1 C -0.294842 2 Si 1.581128 3 C -0.290542 4 C 0.115347 5 C 0.120401 6 H -0.059317 7 H -0.040033 8 H -0.044698 9 H -0.054786 10 H -0.019755 11 H -0.002740 12 F -0.695648 13 C -0.276850 14 C 0.091104 15 H -0.007628 16 H -0.046780 17 H -0.015145 18 H -0.026059 19 H -0.013846 20 H -0.008844 21 H -0.010467 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.314154 2 Si 1.581128 3 C -0.313038 4 C 0.015863 5 C 0.021051 12 F -0.695648 13 C -0.316755 14 C 0.021552 Electronic spatial extent (au): = 1312.7541 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3873 Y= 0.5069 Z= -1.7656 Tot= 1.8773 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2848 YY= -57.8999 ZZ= -60.6602 XY= 0.3156 XZ= -1.9603 YZ= 1.3211 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3301 YY= 0.7151 ZZ= -2.0452 XY= 0.3156 XZ= -1.9603 YZ= 1.3211 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1213 YYY= -6.4242 ZZZ= 4.9862 XYY= 2.1113 XXY= -3.2049 XXZ= 4.4743 XZZ= -1.2288 YZZ= 2.0544 YYZ= 3.1004 XYZ= 2.4113 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.5332 YYYY= -363.2787 ZZZZ= -288.9585 XXXY= -7.5298 XXXZ= 3.9205 YYYX= -6.5139 YYYZ= -8.9195 ZZZX= 2.2983 ZZZY= -3.1616 XXYY= -256.2712 XXZZ= -242.1185 YYZZ= -107.1610 XXYZ= -5.0859 YYXZ= 1.6293 ZZXY= 1.3410 N-N= 4.849373325845D+02 E-N=-2.446223994180D+03 KE= 6.240393147278D+02 Exact polarizability: 108.090 0.790 88.509 -0.646 2.809 80.896 Approx polarizability: 132.875 -0.421 124.769 -0.234 0.470 122.092 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001061744 0.000661744 0.000318073 2 14 -0.000049150 -0.000129498 0.000009899 3 6 0.001169608 0.000110224 0.000651843 4 6 -0.000824871 0.000020730 -0.000316244 5 6 0.000800983 -0.000350702 -0.000167934 6 1 0.000017232 -0.000099710 -0.000099905 7 1 0.000059307 0.000074777 0.000012308 8 1 -0.000006200 0.000100965 0.000013766 9 1 -0.000027068 -0.000103505 -0.000124779 10 1 -0.000189374 -0.000056409 -0.000114388 11 1 -0.000444626 0.000070360 -0.000125006 12 9 -0.000006108 -0.000009664 -0.000015185 13 6 0.000037914 -0.000021777 -0.000010469 14 6 -0.000026669 0.000010891 0.000006106 15 1 0.000003498 -0.000002374 -0.000001728 16 1 -0.000002478 -0.000000432 0.000000827 17 1 0.000010009 0.000005602 0.000000001 18 1 -0.000008503 -0.000004794 -0.000002594 19 1 -0.000003888 0.000004324 0.000002705 20 1 0.000436545 -0.000139124 0.000010603 21 1 0.000115581 -0.000141630 -0.000047900 ------------------------------------------------------------------- Cartesian Forces: Max 0.001169608 RMS 0.000299495 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 29 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9560586852 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.17D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= -0.000046 0.000014 -0.000005 Rot= 1.000000 -0.000007 0.000002 -0.000001 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) = -626.034847268 A.U. after 7 cycles NFock= 7 Conv=0.30D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51125764D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.47D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.36D-02 2.39D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.68D-04 1.14D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.91D-07 4.51D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.46D-10 1.70D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.30D-13 5.00D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.32D-16 1.87D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.48 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. ********************************************************************** Alpha occ. eigenvalues -- -66.10936 -24.64788 -10.17192 -10.17095 -10.16599 Alpha occ. eigenvalues -- -10.16082 -10.15282 -10.15262 -5.27937 -3.64016 Alpha occ. eigenvalues -- -3.63668 -3.63595 -1.16477 -0.80787 -0.76045 Alpha occ. eigenvalues -- -0.71209 -0.65214 -0.62028 -0.56997 -0.51466 Alpha occ. eigenvalues -- -0.47219 -0.46766 -0.44926 -0.44090 -0.43039 Alpha occ. eigenvalues -- -0.41323 -0.40906 -0.39089 -0.37081 -0.36567 Alpha occ. eigenvalues -- -0.35572 -0.35476 -0.34043 -0.33014 -0.28841 Alpha occ. eigenvalues -- -0.28400 Alpha virt. eigenvalues -- -0.00748 0.00508 0.01397 0.01894 0.03321 Alpha virt. eigenvalues -- 0.03660 0.04068 0.05092 0.05549 0.05894 Alpha virt. eigenvalues -- 0.06264 0.07216 0.08214 0.08569 0.08832 Alpha virt. eigenvalues -- 0.09909 0.10348 0.10760 0.11363 0.11573 Alpha virt. eigenvalues -- 0.11920 0.12471 0.12829 0.13473 0.14440 Alpha virt. eigenvalues -- 0.14679 0.15243 0.15689 0.16232 0.16389 Alpha virt. eigenvalues -- 0.17197 0.18170 0.20071 0.20548 0.20801 Alpha virt. eigenvalues -- 0.21157 0.22836 0.22944 0.24350 0.24943 Alpha virt. eigenvalues -- 0.25712 0.26250 0.26759 0.28084 0.29515 Alpha virt. eigenvalues -- 0.30311 0.30527 0.30917 0.32896 0.33477 Alpha virt. eigenvalues -- 0.33981 0.35538 0.36194 0.36934 0.37656 Alpha virt. eigenvalues -- 0.39793 0.41181 0.42074 0.42222 0.43529 Alpha virt. eigenvalues -- 0.44445 0.46184 0.46711 0.47210 0.48896 Alpha virt. eigenvalues -- 0.51180 0.51351 0.52131 0.54725 0.55189 Alpha virt. eigenvalues -- 0.55736 0.57298 0.58171 0.60251 0.60985 Alpha virt. eigenvalues -- 0.62142 0.63002 0.63699 0.63861 0.65059 Alpha virt. eigenvalues -- 0.66342 0.67083 0.67330 0.70538 0.70837 Alpha virt. eigenvalues -- 0.71893 0.72290 0.73395 0.74231 0.75119 Alpha virt. eigenvalues -- 0.75440 0.76409 0.77437 0.80249 0.80930 Alpha virt. eigenvalues -- 0.83220 0.85840 0.86551 0.88207 0.89294 Alpha virt. eigenvalues -- 0.92212 0.94082 0.95554 0.97483 0.98465 Alpha virt. eigenvalues -- 1.04019 1.05341 1.06690 1.08558 1.09022 Alpha virt. eigenvalues -- 1.13142 1.14704 1.15515 1.18230 1.18975 Alpha virt. eigenvalues -- 1.23325 1.23913 1.25447 1.27063 1.28426 Alpha virt. eigenvalues -- 1.29366 1.31072 1.32952 1.35472 1.36861 Alpha virt. eigenvalues -- 1.38125 1.38546 1.39973 1.43549 1.44030 Alpha virt. eigenvalues -- 1.46123 1.47663 1.48648 1.51022 1.52499 Alpha virt. eigenvalues -- 1.57115 1.65120 1.68333 1.69481 1.72983 Alpha virt. eigenvalues -- 1.73823 1.77938 1.80107 1.80534 1.82521 Alpha virt. eigenvalues -- 1.84305 1.86675 1.87254 1.88401 1.89836 Alpha virt. eigenvalues -- 1.91737 1.93568 1.98028 1.99899 2.02105 Alpha virt. eigenvalues -- 2.02937 2.07596 2.09220 2.12003 2.14045 Alpha virt. eigenvalues -- 2.16159 2.18049 2.19706 2.21544 2.22806 Alpha virt. eigenvalues -- 2.23681 2.25728 2.27119 2.28582 2.30688 Alpha virt. eigenvalues -- 2.32565 2.33646 2.35052 2.37575 2.38624 Alpha virt. eigenvalues -- 2.39580 2.42676 2.43690 2.46485 2.47339 Alpha virt. eigenvalues -- 2.51790 2.56451 2.57306 2.60983 2.64481 Alpha virt. eigenvalues -- 2.70421 2.73799 2.75514 2.76808 2.78099 Alpha virt. eigenvalues -- 2.80004 2.80897 2.81553 2.83402 2.84832 Alpha virt. eigenvalues -- 2.87115 2.90135 2.91194 2.98241 3.03692 Alpha virt. eigenvalues -- 3.12058 3.20852 3.21932 3.23714 3.26778 Alpha virt. eigenvalues -- 3.27711 3.28714 3.29539 3.32862 3.35903 Alpha virt. eigenvalues -- 3.40594 3.41867 3.44015 3.44702 3.47399 Alpha virt. eigenvalues -- 3.49524 3.51078 3.52607 3.54747 3.55538 Alpha virt. eigenvalues -- 3.55964 3.58764 3.60701 3.60870 3.63645 Alpha virt. eigenvalues -- 3.65364 3.65829 3.69912 3.72972 3.73953 Alpha virt. eigenvalues -- 3.80115 3.81677 3.85864 3.90920 3.93719 Alpha virt. eigenvalues -- 4.18879 4.19724 4.21183 4.23248 4.23801 Alpha virt. eigenvalues -- 4.27844 4.31095 4.39690 4.41640 4.42180 Alpha virt. eigenvalues -- 4.46547 5.97229 6.40396 6.43809 6.49430 Alpha virt. eigenvalues -- 9.10153 9.10297 9.23271 9.27078 9.46458 Alpha virt. eigenvalues -- 11.54736 11.66553 11.74073 23.85216 23.89531 Alpha virt. eigenvalues -- 23.96510 23.99485 24.01477 24.04384 66.89345 Alpha virt. eigenvalues -- 141.47465 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.759966 0.238895 0.013245 -0.051300 0.041741 -0.023977 2 Si 0.238895 11.528821 0.297470 -0.063105 -0.042975 0.001702 3 C 0.013245 0.297470 5.727510 0.092690 -0.064247 0.012134 4 C -0.051300 -0.063105 0.092690 5.302826 0.121513 -0.032520 5 C 0.041741 -0.042975 -0.064247 0.121513 5.385760 0.399209 6 H -0.023977 0.001702 0.012134 -0.032520 0.399209 0.608256 7 H -0.082323 0.018810 -0.010025 -0.049808 0.464215 -0.040306 8 H -0.008386 0.014492 -0.070715 0.453883 -0.054946 -0.008779 9 H 0.018593 0.003653 -0.018828 0.396570 -0.042364 -0.000686 10 H -0.015433 -0.006264 0.400951 -0.056701 0.020227 -0.000150 11 H 0.000982 -0.034285 0.383862 -0.018146 0.013520 -0.000184 12 F 0.049173 0.290504 0.017518 -0.008191 -0.025320 -0.000069 13 C -0.030169 0.268494 -0.077113 0.070833 -0.017163 -0.001008 14 C 0.043347 -0.113273 -0.004112 0.004639 -0.017164 -0.000149 15 H -0.001477 -0.002795 -0.000612 -0.000464 -0.000458 0.000001 16 H 0.000493 0.007076 0.000724 0.000306 -0.000074 -0.000000 17 H -0.004953 0.000073 -0.001991 -0.000492 0.001940 0.000007 18 H -0.000460 -0.031443 -0.010897 0.001044 0.001517 0.000008 19 H -0.000966 0.001428 0.007613 -0.006419 -0.001736 0.000031 20 H 0.396584 -0.029330 -0.001222 0.014014 -0.015542 -0.001317 21 H 0.374495 -0.010318 -0.014551 0.013585 -0.036099 -0.012387 7 8 9 10 11 12 1 C -0.082323 -0.008386 0.018593 -0.015433 0.000982 0.049173 2 Si 0.018810 0.014492 0.003653 -0.006264 -0.034285 0.290504 3 C -0.010025 -0.070715 -0.018828 0.400951 0.383862 0.017518 4 C -0.049808 0.453883 0.396570 -0.056701 -0.018146 -0.008191 5 C 0.464215 -0.054946 -0.042364 0.020227 0.013520 -0.025320 6 H -0.040306 -0.008779 -0.000686 -0.000150 -0.000184 -0.000069 7 H 0.588452 0.008049 -0.007850 0.000839 -0.000247 -0.000658 8 H 0.008049 0.605129 -0.040324 0.007684 -0.010794 -0.000157 9 H -0.007850 -0.040324 0.604598 -0.011555 -0.000665 -0.000045 10 H 0.000839 0.007684 -0.011555 0.563383 -0.030141 -0.001607 11 H -0.000247 -0.010794 -0.000665 -0.030141 0.574985 0.000665 12 F -0.000658 -0.000157 -0.000045 -0.001607 0.000665 9.253059 13 C 0.000844 -0.001134 -0.001436 -0.001259 0.001486 -0.023513 14 C -0.000694 -0.000126 0.000344 -0.001696 0.002823 -0.020276 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003297 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000233 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000509 18 H 0.000003 0.000057 -0.000001 0.000028 0.001410 -0.003722 19 H 0.000001 0.000175 0.000021 0.000037 0.000428 0.002366 20 H -0.008445 -0.000139 -0.000177 0.000021 0.000007 -0.002601 21 H 0.007571 0.001031 -0.000137 -0.000133 -0.000175 0.000627 13 14 15 16 17 18 1 C -0.030169 0.043347 -0.001477 0.000493 -0.004953 -0.000460 2 Si 0.268494 -0.113273 -0.002795 0.007076 0.000073 -0.031443 3 C -0.077113 -0.004112 -0.000612 0.000724 -0.001991 -0.010897 4 C 0.070833 0.004639 -0.000464 0.000306 -0.000492 0.001044 5 C -0.017163 -0.017164 -0.000458 -0.000074 0.001940 0.001517 6 H -0.001008 -0.000149 0.000001 -0.000000 0.000007 0.000008 7 H 0.000844 -0.000694 0.000003 -0.000000 0.000006 0.000003 8 H -0.001134 -0.000126 0.000003 -0.000001 0.000010 0.000057 9 H -0.001436 0.000344 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001259 -0.001696 0.000006 0.000004 0.000001 0.000028 11 H 0.001486 0.002823 0.000005 -0.000015 0.000015 0.001410 12 F -0.023513 -0.020276 0.003297 -0.000233 -0.000509 -0.003722 13 C 5.537416 0.072617 -0.069284 -0.028790 -0.045889 0.413309 14 C 0.072617 5.340463 0.444855 0.396316 0.415720 -0.026747 15 H -0.069284 0.444855 0.547992 -0.031150 -0.031756 -0.005099 16 H -0.028790 0.396316 -0.031150 0.586867 -0.032748 -0.007444 17 H -0.045889 0.415720 -0.031756 -0.032748 0.577092 0.007492 18 H 0.413309 -0.026747 -0.005099 -0.007444 0.007492 0.572300 19 H 0.377874 -0.039687 0.007426 -0.007821 -0.005880 -0.035218 20 H -0.004180 0.001976 0.000073 0.000009 -0.000206 -0.000101 21 H 0.009745 -0.002855 0.000086 -0.000099 0.000582 -0.000045 19 20 21 1 C -0.000966 0.396584 0.374495 2 Si 0.001428 -0.029330 -0.010318 3 C 0.007613 -0.001222 -0.014551 4 C -0.006419 0.014014 0.013585 5 C -0.001736 -0.015542 -0.036099 6 H 0.000031 -0.001317 -0.012387 7 H 0.000001 -0.008445 0.007571 8 H 0.000175 -0.000139 0.001031 9 H 0.000021 -0.000177 -0.000137 10 H 0.000037 0.000021 -0.000133 11 H 0.000428 0.000007 -0.000175 12 F 0.002366 -0.002601 0.000627 13 C 0.377874 -0.004180 0.009745 14 C -0.039687 0.001976 -0.002855 15 H 0.007426 0.000073 0.000086 16 H -0.007821 0.000009 -0.000099 17 H -0.005880 -0.000206 0.000582 18 H -0.035218 -0.000101 -0.000045 19 H 0.579633 0.000101 -0.000060 20 H 0.000101 0.560927 -0.031883 21 H -0.000060 -0.031883 0.578047 Mulliken charges: 1 1 C -0.718071 2 Si 1.662369 3 C -0.679405 4 C -0.184757 5 C -0.131553 6 H 0.100183 7 H 0.111563 8 H 0.104989 9 H 0.100289 10 H 0.131757 11 H 0.114464 12 F -0.530308 13 C -0.451679 14 C -0.496321 15 H 0.139347 16 H 0.116580 17 H 0.121487 18 H 0.124007 19 H 0.120655 20 H 0.121431 21 H 0.122972 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473668 2 Si 1.662369 3 C -0.433183 4 C 0.020521 5 C 0.080193 12 F -0.530308 13 C -0.207018 14 C -0.118907 APT charges: 1 1 C -0.294326 2 Si 1.581678 3 C -0.291359 4 C 0.115332 5 C 0.120410 6 H -0.059327 7 H -0.040408 8 H -0.045339 9 H -0.054221 10 H -0.019883 11 H -0.002811 12 F -0.695605 13 C -0.276800 14 C 0.091171 15 H -0.007644 16 H -0.046690 17 H -0.015162 18 H -0.026096 19 H -0.013804 20 H -0.008546 21 H -0.010566 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313439 2 Si 1.581678 3 C -0.314053 4 C 0.015771 5 C 0.020674 12 F -0.695605 13 C -0.316700 14 C 0.021675 Electronic spatial extent (au): = 1312.7227 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3879 Y= 0.5051 Z= -1.7674 Tot= 1.8786 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2633 YY= -57.9002 ZZ= -60.6743 XY= 0.3446 XZ= -1.9421 YZ= 1.3311 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3493 YY= 0.7124 ZZ= -2.0617 XY= 0.3446 XZ= -1.9421 YZ= 1.3311 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0550 YYY= -6.4418 ZZZ= 5.0106 XYY= 2.0858 XXY= -3.2837 XXZ= 4.4260 XZZ= -1.1846 YZZ= 2.0535 YYZ= 3.0809 XYZ= 2.4148 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.2013 YYYY= -363.2899 ZZZZ= -288.9909 XXXY= -7.3497 XXXZ= 4.0076 YYYX= -6.4262 YYYZ= -8.8602 ZZZX= 2.2278 ZZZY= -3.1548 XXYY= -256.1523 XXZZ= -242.1852 YYZZ= -107.1490 XXYZ= -5.0697 YYXZ= 1.6971 ZZXY= 1.3787 N-N= 4.849560586852D+02 E-N=-2.446261091967D+03 KE= 6.240408790564D+02 Exact polarizability: 108.057 0.780 88.501 -0.635 2.801 80.892 Approx polarizability: 132.825 -0.443 124.767 -0.215 0.452 122.086 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000279450 0.000302708 -0.000555328 2 14 0.000049046 -0.000055518 0.000054056 3 6 -0.000484476 -0.000127579 0.000503999 4 6 0.000456218 0.000425526 -0.001289235 5 6 -0.000116780 -0.000474388 0.001276419 6 1 0.000078626 -0.000068803 -0.000159462 7 1 -0.000117790 0.000189929 0.000137297 8 1 -0.000170089 -0.000082881 -0.000174929 9 1 0.000066680 -0.000005695 0.000165906 10 1 0.000434684 -0.000154358 0.000121830 11 1 -0.000167877 0.000146053 -0.000112952 12 9 -0.000004851 0.000048548 -0.000036583 13 6 0.000043524 -0.000032940 -0.000022226 14 6 -0.000048857 0.000029460 0.000031075 15 1 0.000010769 0.000002934 -0.000001764 16 1 -0.000010224 -0.000009515 -0.000004483 17 1 0.000018510 0.000010097 0.000002012 18 1 -0.000021494 -0.000010664 -0.000008201 19 1 -0.000007785 -0.000004991 0.000000324 20 1 -0.000186562 -0.000051926 0.000047466 21 1 0.000458178 -0.000075996 0.000024777 ------------------------------------------------------------------- Cartesian Forces: Max 0.001289235 RMS 0.000300086 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 30 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9210275124 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.19D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= 0.000046 -0.000014 0.000005 Rot= 1.000000 0.000007 -0.000002 0.000001 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) = -626.034847273 A.U. after 7 cycles NFock= 7 Conv=0.31D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.52176727D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.48D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.37D-02 2.39D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.66D-04 1.23D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.83D-07 4.62D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.39D-10 1.70D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.26D-13 4.85D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.25D-16 1.82D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.51 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. ********************************************************************** Alpha occ. eigenvalues -- -66.10924 -24.64787 -10.17202 -10.17104 -10.16597 Alpha occ. eigenvalues -- -10.16080 -10.15278 -10.15259 -5.27925 -3.64004 Alpha occ. eigenvalues -- -3.63656 -3.63583 -1.16478 -0.80761 -0.76042 Alpha occ. eigenvalues -- -0.71198 -0.65206 -0.62025 -0.57016 -0.51454 Alpha occ. eigenvalues -- -0.47194 -0.46737 -0.44922 -0.44090 -0.43065 Alpha occ. eigenvalues -- -0.41337 -0.40902 -0.39084 -0.37121 -0.36562 Alpha occ. eigenvalues -- -0.35556 -0.35467 -0.33974 -0.33123 -0.28814 Alpha occ. eigenvalues -- -0.28344 Alpha virt. eigenvalues -- -0.00749 0.00510 0.01397 0.01886 0.03330 Alpha virt. eigenvalues -- 0.03654 0.04077 0.05096 0.05546 0.05895 Alpha virt. eigenvalues -- 0.06268 0.07219 0.08215 0.08559 0.08834 Alpha virt. eigenvalues -- 0.09914 0.10345 0.10762 0.11362 0.11566 Alpha virt. eigenvalues -- 0.11927 0.12466 0.12817 0.13472 0.14435 Alpha virt. eigenvalues -- 0.14665 0.15236 0.15683 0.16231 0.16399 Alpha virt. eigenvalues -- 0.17198 0.18165 0.20088 0.20547 0.20809 Alpha virt. eigenvalues -- 0.21164 0.22874 0.22939 0.24351 0.24919 Alpha virt. eigenvalues -- 0.25704 0.26274 0.26760 0.28078 0.29533 Alpha virt. eigenvalues -- 0.30327 0.30503 0.30940 0.32902 0.33428 Alpha virt. eigenvalues -- 0.33958 0.35515 0.36188 0.36950 0.37660 Alpha virt. eigenvalues -- 0.39800 0.41173 0.42048 0.42247 0.43473 Alpha virt. eigenvalues -- 0.44406 0.46192 0.46709 0.47221 0.48910 Alpha virt. eigenvalues -- 0.51225 0.51340 0.52133 0.54717 0.55189 Alpha virt. eigenvalues -- 0.55715 0.57293 0.58131 0.60228 0.60997 Alpha virt. eigenvalues -- 0.62163 0.62992 0.63664 0.63863 0.65087 Alpha virt. eigenvalues -- 0.66345 0.67070 0.67311 0.70562 0.70857 Alpha virt. eigenvalues -- 0.71907 0.72304 0.73434 0.74254 0.75115 Alpha virt. eigenvalues -- 0.75446 0.76405 0.77453 0.80277 0.80935 Alpha virt. eigenvalues -- 0.83223 0.85845 0.86622 0.88252 0.89251 Alpha virt. eigenvalues -- 0.92271 0.94061 0.95514 0.97446 0.98383 Alpha virt. eigenvalues -- 1.04000 1.05339 1.06646 1.08570 1.09059 Alpha virt. eigenvalues -- 1.13106 1.14734 1.15537 1.18225 1.18924 Alpha virt. eigenvalues -- 1.23312 1.23870 1.25447 1.27059 1.28456 Alpha virt. eigenvalues -- 1.29369 1.31080 1.32942 1.35479 1.36891 Alpha virt. eigenvalues -- 1.38150 1.38602 1.39941 1.43564 1.44135 Alpha virt. eigenvalues -- 1.46143 1.47704 1.48708 1.51048 1.52518 Alpha virt. eigenvalues -- 1.57134 1.65100 1.68248 1.69489 1.72942 Alpha virt. eigenvalues -- 1.73743 1.77966 1.79939 1.80543 1.82337 Alpha virt. eigenvalues -- 1.84277 1.86704 1.87305 1.88341 1.89918 Alpha virt. eigenvalues -- 1.91626 1.93558 1.98020 1.99869 2.02026 Alpha virt. eigenvalues -- 2.02883 2.07611 2.09196 2.12002 2.14120 Alpha virt. eigenvalues -- 2.16138 2.18158 2.19659 2.21552 2.22897 Alpha virt. eigenvalues -- 2.23704 2.25778 2.27175 2.28575 2.30696 Alpha virt. eigenvalues -- 2.32595 2.33642 2.34964 2.37585 2.38641 Alpha virt. eigenvalues -- 2.39624 2.42710 2.43711 2.46530 2.47260 Alpha virt. eigenvalues -- 2.51829 2.56375 2.57081 2.60814 2.64456 Alpha virt. eigenvalues -- 2.70406 2.73790 2.75576 2.76742 2.78118 Alpha virt. eigenvalues -- 2.80020 2.80998 2.81532 2.83564 2.84831 Alpha virt. eigenvalues -- 2.87110 2.90105 2.91227 2.98209 3.03509 Alpha virt. eigenvalues -- 3.12002 3.20439 3.21678 3.23699 3.26775 Alpha virt. eigenvalues -- 3.27558 3.28626 3.29390 3.32966 3.36040 Alpha virt. eigenvalues -- 3.40589 3.41899 3.44023 3.44757 3.47421 Alpha virt. eigenvalues -- 3.49609 3.51080 3.52597 3.54692 3.55423 Alpha virt. eigenvalues -- 3.55866 3.58785 3.60660 3.60839 3.63556 Alpha virt. eigenvalues -- 3.65331 3.65902 3.69929 3.72921 3.73959 Alpha virt. eigenvalues -- 3.80060 3.81788 3.85870 3.90935 3.93774 Alpha virt. eigenvalues -- 4.18924 4.19700 4.21106 4.23228 4.23792 Alpha virt. eigenvalues -- 4.27762 4.31091 4.39652 4.41630 4.42239 Alpha virt. eigenvalues -- 4.46178 5.97227 6.40385 6.43804 6.49440 Alpha virt. eigenvalues -- 9.10150 9.10295 9.23269 9.27060 9.46474 Alpha virt. eigenvalues -- 11.54690 11.66567 11.74008 23.85150 23.89535 Alpha virt. eigenvalues -- 23.96541 23.99471 24.01468 24.04263 66.89343 Alpha virt. eigenvalues -- 141.47456 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.762296 0.238586 0.015083 -0.056118 0.042737 -0.024420 2 Si 0.238586 11.529741 0.297964 -0.063431 -0.042679 0.001775 3 C 0.015083 0.297964 5.731792 0.092843 -0.069703 0.012185 4 C -0.056118 -0.063431 0.092843 5.299449 0.129155 -0.032717 5 C 0.042737 -0.042679 -0.069703 0.129155 5.380602 0.399095 6 H -0.024420 0.001775 0.012185 -0.032717 0.399095 0.609022 7 H -0.081187 0.018436 -0.009613 -0.049263 0.463519 -0.040310 8 H -0.008091 0.014132 -0.069341 0.452912 -0.054149 -0.008759 9 H 0.018959 0.003682 -0.018933 0.396255 -0.042883 -0.000711 10 H -0.015056 -0.006915 0.400647 -0.055860 0.020190 -0.000144 11 H 0.000929 -0.034142 0.383528 -0.018356 0.013681 -0.000187 12 F 0.049311 0.290435 0.017087 -0.008185 -0.025421 -0.000071 13 C -0.029942 0.267495 -0.077702 0.071214 -0.017084 -0.000988 14 C 0.042716 -0.112225 -0.003355 0.003617 -0.016391 -0.000155 15 H -0.001415 -0.002908 -0.000630 -0.000451 -0.000477 0.000001 16 H 0.000505 0.007053 0.000733 0.000307 -0.000079 -0.000000 17 H -0.005089 0.000154 -0.002011 -0.000486 0.001985 0.000007 18 H -0.000534 -0.031416 -0.010945 0.001023 0.001539 0.000008 19 H -0.000831 0.001251 0.007381 -0.006247 -0.001801 0.000031 20 H 0.396330 -0.029262 -0.001344 0.014288 -0.015784 -0.001320 21 H 0.373498 -0.010677 -0.014038 0.013172 -0.034802 -0.012349 7 8 9 10 11 12 1 C -0.081187 -0.008091 0.018959 -0.015056 0.000929 0.049311 2 Si 0.018436 0.014132 0.003682 -0.006915 -0.034142 0.290435 3 C -0.009613 -0.069341 -0.018933 0.400647 0.383528 0.017087 4 C -0.049263 0.452912 0.396255 -0.055860 -0.018356 -0.008185 5 C 0.463519 -0.054149 -0.042883 0.020190 0.013681 -0.025421 6 H -0.040310 -0.008759 -0.000711 -0.000144 -0.000187 -0.000071 7 H 0.587580 0.007885 -0.007818 0.000789 -0.000245 -0.000644 8 H 0.007885 0.604117 -0.040338 0.007545 -0.010817 -0.000151 9 H -0.007818 -0.040338 0.605299 -0.011525 -0.000673 -0.000045 10 H 0.000789 0.007545 -0.011525 0.562709 -0.030036 -0.001486 11 H -0.000245 -0.010817 -0.000673 -0.030036 0.575257 0.000674 12 F -0.000644 -0.000151 -0.000045 -0.001486 0.000674 9.253343 13 C 0.000835 -0.001122 -0.001470 -0.001258 0.001449 -0.023489 14 C -0.000691 -0.000117 0.000352 -0.001733 0.002823 -0.020099 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003297 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000235 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000507 18 H 0.000003 0.000058 -0.000001 0.000030 0.001407 -0.003723 19 H 0.000000 0.000166 0.000022 0.000038 0.000438 0.002367 20 H -0.008456 -0.000140 -0.000180 0.000019 0.000007 -0.002600 21 H 0.007454 0.000994 -0.000131 -0.000139 -0.000178 0.000633 13 14 15 16 17 18 1 C -0.029942 0.042716 -0.001415 0.000505 -0.005089 -0.000534 2 Si 0.267495 -0.112225 -0.002908 0.007053 0.000154 -0.031416 3 C -0.077702 -0.003355 -0.000630 0.000733 -0.002011 -0.010945 4 C 0.071214 0.003617 -0.000451 0.000307 -0.000486 0.001023 5 C -0.017084 -0.016391 -0.000477 -0.000079 0.001985 0.001539 6 H -0.000988 -0.000155 0.000001 -0.000000 0.000007 0.000008 7 H 0.000835 -0.000691 0.000003 -0.000000 0.000006 0.000003 8 H -0.001122 -0.000117 0.000003 -0.000001 0.000010 0.000058 9 H -0.001470 0.000352 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001258 -0.001733 0.000006 0.000004 0.000001 0.000030 11 H 0.001449 0.002823 0.000005 -0.000015 0.000015 0.001407 12 F -0.023489 -0.020099 0.003297 -0.000235 -0.000507 -0.003723 13 C 5.538399 0.072954 -0.069369 -0.028753 -0.045692 0.413502 14 C 0.072954 5.338394 0.445065 0.396240 0.415559 -0.026788 15 H -0.069369 0.445065 0.547954 -0.031160 -0.031765 -0.005091 16 H -0.028753 0.396240 -0.031160 0.586937 -0.032754 -0.007433 17 H -0.045692 0.415559 -0.031765 -0.032754 0.577189 0.007484 18 H 0.413502 -0.026788 -0.005091 -0.007433 0.007484 0.572197 19 H 0.377926 -0.039578 0.007422 -0.007828 -0.005887 -0.035209 20 H -0.004166 0.001967 0.000072 0.000009 -0.000200 -0.000100 21 H 0.009898 -0.002975 0.000086 -0.000101 0.000605 -0.000047 19 20 21 1 C -0.000831 0.396330 0.373498 2 Si 0.001251 -0.029262 -0.010677 3 C 0.007381 -0.001344 -0.014038 4 C -0.006247 0.014288 0.013172 5 C -0.001801 -0.015784 -0.034802 6 H 0.000031 -0.001320 -0.012349 7 H 0.000000 -0.008456 0.007454 8 H 0.000166 -0.000140 0.000994 9 H 0.000022 -0.000180 -0.000131 10 H 0.000038 0.000019 -0.000139 11 H 0.000438 0.000007 -0.000178 12 F 0.002367 -0.002600 0.000633 13 C 0.377926 -0.004166 0.009898 14 C -0.039578 0.001967 -0.002975 15 H 0.007422 0.000072 0.000086 16 H -0.007828 0.000009 -0.000101 17 H -0.005887 -0.000200 0.000605 18 H -0.035209 -0.000100 -0.000047 19 H 0.579619 0.000099 -0.000073 20 H 0.000099 0.561188 -0.031747 21 H -0.000073 -0.031747 0.577920 Mulliken charges: 1 1 C -0.718268 2 Si 1.662953 3 C -0.681629 4 C -0.183120 5 C -0.131249 6 H 0.100007 7 H 0.111715 8 H 0.105206 9 H 0.100139 10 H 0.132172 11 H 0.114435 12 F -0.530490 13 C -0.452637 14 C -0.495582 15 H 0.139350 16 H 0.116573 17 H 0.121379 18 H 0.124035 19 H 0.120693 20 H 0.121320 21 H 0.122995 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473952 2 Si 1.662953 3 C -0.435021 4 C 0.022225 5 C 0.080473 12 F -0.530490 13 C -0.207909 14 C -0.118280 APT charges: 1 1 C -0.294027 2 Si 1.580639 3 C -0.291024 4 C 0.115201 5 C 0.120517 6 H -0.059894 7 H -0.039444 8 H -0.044366 9 H -0.054741 10 H -0.019663 11 H -0.003018 12 F -0.695694 13 C -0.276829 14 C 0.091106 15 H -0.007630 16 H -0.046815 17 H -0.015178 18 H -0.026038 19 H -0.013869 20 H -0.008778 21 H -0.010454 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313258 2 Si 1.580639 3 C -0.313706 4 C 0.016093 5 C 0.021179 12 F -0.695694 13 C -0.316736 14 C 0.021483 Electronic spatial extent (au): = 1312.7838 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3876 Y= 0.5035 Z= -1.7664 Tot= 1.8772 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2847 YY= -57.9252 ZZ= -60.6386 XY= 0.3452 XZ= -1.9493 YZ= 1.3179 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3315 YY= 0.6910 ZZ= -2.0224 XY= 0.3452 XZ= -1.9493 YZ= 1.3179 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1230 YYY= -6.4932 ZZZ= 4.9750 XYY= 2.1551 XXY= -3.2571 XXZ= 4.4584 XZZ= -1.2844 YZZ= 2.0620 YYZ= 3.1102 XYZ= 2.3957 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.6540 YYYY= -363.4909 ZZZZ= -288.9639 XXXY= -7.4458 XXXZ= 3.9240 YYYX= -6.3236 YYYZ= -8.9733 ZZZX= 2.3111 ZZZY= -3.1335 XXYY= -256.3295 XXZZ= -242.0091 YYZZ= -107.1630 XXYZ= -5.0444 YYXZ= 1.6439 ZZXY= 1.3375 N-N= 4.849210275124D+02 E-N=-2.446191580404D+03 KE= 6.240379250937D+02 Exact polarizability: 108.095 0.778 88.519 -0.631 2.810 80.909 Approx polarizability: 132.871 -0.448 124.788 -0.204 0.470 122.119 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000281936 -0.000297107 0.000550966 2 14 -0.000049104 0.000055322 -0.000054359 3 6 0.000483750 0.000119896 -0.000500405 4 6 -0.000459478 -0.000425865 0.001285332 5 6 0.000112710 0.000475122 -0.001274193 6 1 -0.000077950 0.000065306 0.000161355 7 1 0.000117416 -0.000190333 -0.000138315 8 1 0.000169498 0.000082094 0.000175198 9 1 -0.000063740 0.000006288 -0.000167699 10 1 -0.000430716 0.000157006 -0.000129321 11 1 0.000168473 -0.000144877 0.000113549 12 9 0.000004896 -0.000049513 0.000036181 13 6 -0.000043228 0.000033910 0.000022216 14 6 0.000048716 -0.000028244 -0.000030251 15 1 -0.000010991 -0.000002265 0.000002466 16 1 0.000010217 0.000011406 0.000005397 17 1 -0.000019011 -0.000009022 -0.000000630 18 1 0.000022187 0.000011895 0.000007766 19 1 0.000008147 0.000006509 -0.000000143 20 1 0.000185676 0.000050412 -0.000047831 21 1 -0.000459404 0.000072062 -0.000017281 ------------------------------------------------------------------- Cartesian Forces: Max 0.001285332 RMS 0.000299392 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 30 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9390033261 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= -0.000003 0.000016 -0.000016 Rot= 1.000000 0.000019 -0.000013 -0.000015 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) = -626.034846603 A.U. after 7 cycles NFock= 7 Conv=0.36D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51672509D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.47D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.36D-02 2.39D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.22D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.87D-07 4.57D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.42D-10 1.71D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.27D-13 4.89D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.28D-16 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.50 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. ********************************************************************** Alpha occ. eigenvalues -- -66.10928 -24.64780 -10.17199 -10.17101 -10.16599 Alpha occ. eigenvalues -- -10.16081 -10.15283 -10.15261 -5.27929 -3.64008 Alpha occ. eigenvalues -- -3.63660 -3.63587 -1.16469 -0.80778 -0.76044 Alpha occ. eigenvalues -- -0.71205 -0.65212 -0.62027 -0.57009 -0.51454 Alpha occ. eigenvalues -- -0.47209 -0.46753 -0.44927 -0.44086 -0.43050 Alpha occ. eigenvalues -- -0.41327 -0.40900 -0.39092 -0.37090 -0.36565 Alpha occ. eigenvalues -- -0.35572 -0.35476 -0.34017 -0.33070 -0.28823 Alpha occ. eigenvalues -- -0.28367 Alpha virt. eigenvalues -- -0.00750 0.00510 0.01398 0.01889 0.03325 Alpha virt. eigenvalues -- 0.03656 0.04072 0.05095 0.05547 0.05891 Alpha virt. eigenvalues -- 0.06265 0.07218 0.08221 0.08562 0.08832 Alpha virt. eigenvalues -- 0.09909 0.10345 0.10764 0.11361 0.11572 Alpha virt. eigenvalues -- 0.11925 0.12464 0.12820 0.13478 0.14435 Alpha virt. eigenvalues -- 0.14672 0.15241 0.15683 0.16228 0.16392 Alpha virt. eigenvalues -- 0.17208 0.18157 0.20070 0.20543 0.20808 Alpha virt. eigenvalues -- 0.21164 0.22856 0.22943 0.24343 0.24933 Alpha virt. eigenvalues -- 0.25706 0.26266 0.26763 0.28087 0.29522 Alpha virt. eigenvalues -- 0.30320 0.30518 0.30922 0.32897 0.33464 Alpha virt. eigenvalues -- 0.33964 0.35546 0.36181 0.36946 0.37646 Alpha virt. eigenvalues -- 0.39796 0.41170 0.42037 0.42249 0.43497 Alpha virt. eigenvalues -- 0.44440 0.46189 0.46698 0.47216 0.48895 Alpha virt. eigenvalues -- 0.51198 0.51345 0.52146 0.54723 0.55173 Alpha virt. eigenvalues -- 0.55720 0.57303 0.58159 0.60237 0.60975 Alpha virt. eigenvalues -- 0.62160 0.62982 0.63705 0.63854 0.65075 Alpha virt. eigenvalues -- 0.66337 0.67069 0.67326 0.70556 0.70848 Alpha virt. eigenvalues -- 0.71911 0.72291 0.73429 0.74254 0.75117 Alpha virt. eigenvalues -- 0.75422 0.76391 0.77441 0.80257 0.80968 Alpha virt. eigenvalues -- 0.83203 0.85870 0.86546 0.88245 0.89314 Alpha virt. eigenvalues -- 0.92230 0.94031 0.95528 0.97429 0.98431 Alpha virt. eigenvalues -- 1.04021 1.05353 1.06669 1.08571 1.09023 Alpha virt. eigenvalues -- 1.13124 1.14725 1.15543 1.18213 1.18946 Alpha virt. eigenvalues -- 1.23305 1.23892 1.25453 1.27071 1.28447 Alpha virt. eigenvalues -- 1.29370 1.31082 1.32946 1.35471 1.36878 Alpha virt. eigenvalues -- 1.38140 1.38572 1.39955 1.43559 1.44073 Alpha virt. eigenvalues -- 1.46105 1.47697 1.48713 1.51031 1.52506 Alpha virt. eigenvalues -- 1.57112 1.65080 1.68294 1.69449 1.72901 Alpha virt. eigenvalues -- 1.73821 1.78011 1.80027 1.80563 1.82424 Alpha virt. eigenvalues -- 1.84296 1.86689 1.87289 1.88364 1.89860 Alpha virt. eigenvalues -- 1.91678 1.93596 1.98012 1.99873 2.02071 Alpha virt. eigenvalues -- 2.02917 2.07590 2.09211 2.12031 2.14110 Alpha virt. eigenvalues -- 2.16179 2.18127 2.19666 2.21542 2.22839 Alpha virt. eigenvalues -- 2.23679 2.25762 2.27148 2.28557 2.30693 Alpha virt. eigenvalues -- 2.32565 2.33634 2.35011 2.37556 2.38634 Alpha virt. eigenvalues -- 2.39572 2.42695 2.43780 2.46406 2.47328 Alpha virt. eigenvalues -- 2.51799 2.56404 2.57192 2.60913 2.64458 Alpha virt. eigenvalues -- 2.70406 2.73806 2.75548 2.76780 2.78117 Alpha virt. eigenvalues -- 2.80010 2.80963 2.81555 2.83499 2.84814 Alpha virt. eigenvalues -- 2.87106 2.90103 2.91208 2.98232 3.03582 Alpha virt. eigenvalues -- 3.12030 3.20686 3.21794 3.23713 3.26706 Alpha virt. eigenvalues -- 3.27637 3.28671 3.29462 3.32929 3.36030 Alpha virt. eigenvalues -- 3.40642 3.41835 3.44010 3.44765 3.47390 Alpha virt. eigenvalues -- 3.49536 3.51052 3.52571 3.54728 3.55440 Alpha virt. eigenvalues -- 3.55903 3.58768 3.60678 3.60855 3.63615 Alpha virt. eigenvalues -- 3.65378 3.65868 3.69920 3.72940 3.73977 Alpha virt. eigenvalues -- 3.80062 3.81721 3.85873 3.90912 3.93777 Alpha virt. eigenvalues -- 4.18897 4.19720 4.21135 4.23250 4.23772 Alpha virt. eigenvalues -- 4.27802 4.31085 4.39694 4.41648 4.42221 Alpha virt. eigenvalues -- 4.46388 5.97215 6.40395 6.43811 6.49441 Alpha virt. eigenvalues -- 9.10158 9.10300 9.23276 9.27071 9.46464 Alpha virt. eigenvalues -- 11.54706 11.66525 11.74061 23.85188 23.89535 Alpha virt. eigenvalues -- 23.96527 23.99476 24.01467 24.04330 66.89345 Alpha virt. eigenvalues -- 141.47449 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.760761 0.238877 0.013804 -0.053349 0.042863 -0.024274 2 Si 0.238877 11.529142 0.297924 -0.063543 -0.042739 0.001743 3 C 0.013804 0.297924 5.729352 0.092864 -0.066830 0.012183 4 C -0.053349 -0.063543 0.092864 5.301518 0.124806 -0.032637 5 C 0.042863 -0.042739 -0.066830 0.124806 5.382777 0.399241 6 H -0.024274 0.001743 0.012183 -0.032637 0.399241 0.608613 7 H -0.081773 0.018607 -0.009754 -0.049629 0.463891 -0.040302 8 H -0.008237 0.014270 -0.069989 0.453365 -0.054553 -0.008773 9 H 0.018763 0.003689 -0.019043 0.396511 -0.042590 -0.000698 10 H -0.015237 -0.006603 0.400751 -0.056218 0.020231 -0.000147 11 H 0.000980 -0.034259 0.383716 -0.018239 0.013576 -0.000185 12 F 0.049070 0.290454 0.017389 -0.008221 -0.025262 -0.000070 13 C -0.029791 0.267668 -0.076868 0.070888 -0.017351 -0.001018 14 C 0.042836 -0.112418 -0.003886 0.004222 -0.016572 -0.000147 15 H -0.001423 -0.002896 -0.000604 -0.000455 -0.000463 0.000001 16 H 0.000494 0.007059 0.000729 0.000308 -0.000078 -0.000000 17 H -0.005013 0.000095 -0.002030 -0.000492 0.001950 0.000007 18 H -0.000523 -0.031270 -0.010860 0.001009 0.001534 0.000008 19 H -0.000893 0.001327 0.007511 -0.006364 -0.001805 0.000032 20 H 0.396517 -0.029312 -0.001294 0.014154 -0.015684 -0.001319 21 H 0.373786 -0.010481 -0.014280 0.013334 -0.035367 -0.012374 7 8 9 10 11 12 1 C -0.081773 -0.008237 0.018763 -0.015237 0.000980 0.049070 2 Si 0.018607 0.014270 0.003689 -0.006603 -0.034259 0.290454 3 C -0.009754 -0.069989 -0.019043 0.400751 0.383716 0.017389 4 C -0.049629 0.453365 0.396511 -0.056218 -0.018239 -0.008221 5 C 0.463891 -0.054553 -0.042590 0.020231 0.013576 -0.025262 6 H -0.040302 -0.008773 -0.000698 -0.000147 -0.000185 -0.000070 7 H 0.588009 0.007971 -0.007831 0.000811 -0.000246 -0.000653 8 H 0.007971 0.604623 -0.040327 0.007603 -0.010797 -0.000154 9 H -0.007831 -0.040327 0.604933 -0.011535 -0.000670 -0.000045 10 H 0.000811 0.007603 -0.011535 0.562946 -0.030065 -0.001552 11 H -0.000246 -0.010797 -0.000670 -0.030065 0.575067 0.000667 12 F -0.000653 -0.000154 -0.000045 -0.001552 0.000667 9.253461 13 C 0.000854 -0.001088 -0.001454 -0.001246 0.001450 -0.023718 14 C -0.000698 -0.000126 0.000349 -0.001711 0.002828 -0.020102 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003259 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000232 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000514 18 H 0.000003 0.000056 -0.000001 0.000030 0.001394 -0.003710 19 H 0.000000 0.000169 0.000022 0.000037 0.000442 0.002378 20 H -0.008445 -0.000140 -0.000178 0.000020 0.000007 -0.002598 21 H 0.007515 0.001011 -0.000134 -0.000136 -0.000177 0.000631 13 14 15 16 17 18 1 C -0.029791 0.042836 -0.001423 0.000494 -0.005013 -0.000523 2 Si 0.267668 -0.112418 -0.002896 0.007059 0.000095 -0.031270 3 C -0.076868 -0.003886 -0.000604 0.000729 -0.002030 -0.010860 4 C 0.070888 0.004222 -0.000455 0.000308 -0.000492 0.001009 5 C -0.017351 -0.016572 -0.000463 -0.000078 0.001950 0.001534 6 H -0.001018 -0.000147 0.000001 -0.000000 0.000007 0.000008 7 H 0.000854 -0.000698 0.000003 -0.000000 0.000006 0.000003 8 H -0.001088 -0.000126 0.000003 -0.000001 0.000010 0.000056 9 H -0.001454 0.000349 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001246 -0.001711 0.000006 0.000004 0.000001 0.000030 11 H 0.001450 0.002828 0.000005 -0.000015 0.000015 0.001394 12 F -0.023718 -0.020102 0.003259 -0.000232 -0.000514 -0.003710 13 C 5.536001 0.074095 -0.068305 -0.028867 -0.046841 0.413900 14 C 0.074095 5.338074 0.444425 0.396331 0.416256 -0.027637 15 H -0.068305 0.444425 0.547561 -0.031095 -0.031757 -0.005089 16 H -0.028867 0.396331 -0.031095 0.586979 -0.032842 -0.007479 17 H -0.046841 0.416256 -0.031757 -0.032842 0.577654 0.007584 18 H 0.413900 -0.027637 -0.005089 -0.007479 0.007584 0.572445 19 H 0.377437 -0.038924 0.007326 -0.007788 -0.005867 -0.035207 20 H -0.004223 0.002015 0.000071 0.000009 -0.000204 -0.000100 21 H 0.010060 -0.003044 0.000086 -0.000101 0.000601 -0.000048 19 20 21 1 C -0.000893 0.396517 0.373786 2 Si 0.001327 -0.029312 -0.010481 3 C 0.007511 -0.001294 -0.014280 4 C -0.006364 0.014154 0.013334 5 C -0.001805 -0.015684 -0.035367 6 H 0.000032 -0.001319 -0.012374 7 H 0.000000 -0.008445 0.007515 8 H 0.000169 -0.000140 0.001011 9 H 0.000022 -0.000178 -0.000134 10 H 0.000037 0.000020 -0.000136 11 H 0.000442 0.000007 -0.000177 12 F 0.002378 -0.002598 0.000631 13 C 0.377437 -0.004223 0.010060 14 C -0.038924 0.002015 -0.003044 15 H 0.007326 0.000071 0.000086 16 H -0.007788 0.000009 -0.000101 17 H -0.005867 -0.000204 0.000601 18 H -0.035207 -0.000100 -0.000048 19 H 0.579504 0.000100 -0.000072 20 H 0.000100 0.560956 -0.031794 21 H -0.000072 -0.031794 0.577976 Mulliken charges: 1 1 C -0.718237 2 Si 1.662665 3 C -0.680785 4 C -0.183830 5 C -0.131576 6 H 0.100116 7 H 0.111660 8 H 0.105103 9 H 0.100239 10 H 0.132010 11 H 0.114506 12 F -0.530477 13 C -0.451584 14 C -0.496166 15 H 0.139340 16 H 0.116586 17 H 0.121382 18 H 0.123960 19 H 0.120637 20 H 0.121439 21 H 0.123009 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473789 2 Si 1.662665 3 C -0.434268 4 C 0.021512 5 C 0.080201 12 F -0.530477 13 C -0.206987 14 C -0.118857 APT charges: 1 1 C -0.294145 2 Si 1.580911 3 C -0.291142 4 C 0.115217 5 C 0.120433 6 H -0.059577 7 H -0.039914 8 H -0.044838 9 H -0.054461 10 H -0.019714 11 H -0.002889 12 F -0.695751 13 C -0.276729 14 C 0.091223 15 H -0.007178 16 H -0.046821 17 H -0.015583 18 H -0.026120 19 H -0.013802 20 H -0.008605 21 H -0.010514 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313264 2 Si 1.580911 3 C -0.313744 4 C 0.015918 5 C 0.020942 12 F -0.695751 13 C -0.316651 14 C 0.021640 Electronic spatial extent (au): = 1312.7391 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3891 Y= 0.5056 Z= -1.7673 Tot= 1.8789 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2694 YY= -57.9249 ZZ= -60.6506 XY= 0.3425 XZ= -1.9356 YZ= 1.3267 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3455 YY= 0.6901 ZZ= -2.0356 XY= 0.3425 XZ= -1.9356 YZ= 1.3267 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1393 YYY= -6.4732 ZZZ= 4.9869 XYY= 2.0828 XXY= -3.2867 XXZ= 4.4805 XZZ= -1.2328 YZZ= 2.0594 YYZ= 3.1049 XYZ= 2.4126 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.3239 YYYY= -363.4053 ZZZZ= -288.9926 XXXY= -7.4143 XXXZ= 4.0814 YYYX= -6.4133 YYYZ= -8.9357 ZZZX= 2.2747 ZZZY= -3.1282 XXYY= -256.2800 XXZZ= -242.0769 YYZZ= -107.1510 XXYZ= -5.0324 YYXZ= 1.6697 ZZXY= 1.3703 N-N= 4.849390033261D+02 E-N=-2.446227502673D+03 KE= 6.240394519729D+02 Exact polarizability: 108.091 0.773 88.503 -0.626 2.808 80.901 Approx polarizability: 132.882 -0.463 124.761 -0.188 0.470 122.103 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000070214 -0.000033430 -0.000074059 2 14 0.000146312 -0.000203799 0.000140724 3 6 0.000127805 0.000090019 -0.000045889 4 6 -0.000050906 -0.000097425 -0.000028049 5 6 0.000014358 0.000078544 0.000136567 6 1 -0.000036423 -0.000033910 -0.000019772 7 1 -0.000026558 -0.000005093 0.000000127 8 1 0.000035513 -0.000062558 -0.000014502 9 1 -0.000041909 0.000081043 0.000011274 10 1 -0.000039223 0.000016593 -0.000017315 11 1 -0.000016024 -0.000007511 0.000000275 12 9 -0.000031572 0.000022231 0.000000361 13 6 0.000147761 -0.000755469 0.000648956 14 6 -0.000445147 0.001035600 -0.000926559 15 1 -0.000194605 -0.000275137 -0.000113147 16 1 0.000101979 -0.000138585 0.000143054 17 1 0.000211722 0.000156294 0.000224407 18 1 -0.000487970 -0.000231442 -0.000087636 19 1 0.000554914 0.000349647 0.000013694 20 1 -0.000027420 -0.000002592 0.000003558 21 1 -0.000012822 0.000016979 0.000003932 ------------------------------------------------------------------- Cartesian Forces: Max 0.001035600 RMS 0.000262767 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 31 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9380689555 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= 0.000003 -0.000016 0.000016 Rot= 1.000000 -0.000019 0.000013 0.000015 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) = -626.034846605 A.U. after 7 cycles NFock= 7 Conv=0.36D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51651560D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.48D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.38D-02 2.40D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.12D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.87D-07 4.56D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.43D-10 1.69D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.28D-13 4.97D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.29D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.49 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. ********************************************************************** Alpha occ. eigenvalues -- -66.10932 -24.64794 -10.17195 -10.17098 -10.16598 Alpha occ. eigenvalues -- -10.16082 -10.15277 -10.15259 -5.27933 -3.64011 Alpha occ. eigenvalues -- -3.63664 -3.63592 -1.16486 -0.80770 -0.76044 Alpha occ. eigenvalues -- -0.71201 -0.65208 -0.62026 -0.57004 -0.51466 Alpha occ. eigenvalues -- -0.47204 -0.46750 -0.44921 -0.44094 -0.43055 Alpha occ. eigenvalues -- -0.41333 -0.40908 -0.39083 -0.37113 -0.36566 Alpha occ. eigenvalues -- -0.35549 -0.35467 -0.34000 -0.33068 -0.28833 Alpha occ. eigenvalues -- -0.28377 Alpha virt. eigenvalues -- -0.00748 0.00508 0.01396 0.01891 0.03327 Alpha virt. eigenvalues -- 0.03657 0.04072 0.05092 0.05548 0.05897 Alpha virt. eigenvalues -- 0.06267 0.07217 0.08208 0.08565 0.08834 Alpha virt. eigenvalues -- 0.09914 0.10348 0.10759 0.11363 0.11567 Alpha virt. eigenvalues -- 0.11921 0.12472 0.12826 0.13467 0.14441 Alpha virt. eigenvalues -- 0.14672 0.15238 0.15689 0.16233 0.16398 Alpha virt. eigenvalues -- 0.17187 0.18178 0.20090 0.20551 0.20803 Alpha virt. eigenvalues -- 0.21156 0.22854 0.22940 0.24359 0.24929 Alpha virt. eigenvalues -- 0.25710 0.26258 0.26755 0.28075 0.29527 Alpha virt. eigenvalues -- 0.30323 0.30509 0.30935 0.32900 0.33443 Alpha virt. eigenvalues -- 0.33974 0.35507 0.36201 0.36938 0.37670 Alpha virt. eigenvalues -- 0.39798 0.41184 0.42085 0.42220 0.43505 Alpha virt. eigenvalues -- 0.44411 0.46188 0.46722 0.47216 0.48911 Alpha virt. eigenvalues -- 0.51207 0.51345 0.52118 0.54718 0.55205 Alpha virt. eigenvalues -- 0.55732 0.57288 0.58142 0.60242 0.61008 Alpha virt. eigenvalues -- 0.62145 0.63012 0.63661 0.63866 0.65072 Alpha virt. eigenvalues -- 0.66350 0.67084 0.67315 0.70544 0.70847 Alpha virt. eigenvalues -- 0.71889 0.72304 0.73400 0.74232 0.75117 Alpha virt. eigenvalues -- 0.75462 0.76422 0.77449 0.80269 0.80896 Alpha virt. eigenvalues -- 0.83239 0.85815 0.86626 0.88211 0.89231 Alpha virt. eigenvalues -- 0.92253 0.94115 0.95541 0.97504 0.98418 Alpha virt. eigenvalues -- 1.03998 1.05326 1.06664 1.08557 1.09058 Alpha virt. eigenvalues -- 1.13124 1.14711 1.15511 1.18241 1.18953 Alpha virt. eigenvalues -- 1.23329 1.23890 1.25440 1.27051 1.28435 Alpha virt. eigenvalues -- 1.29367 1.31071 1.32948 1.35481 1.36873 Alpha virt. eigenvalues -- 1.38137 1.38579 1.39959 1.43553 1.44091 Alpha virt. eigenvalues -- 1.46161 1.47670 1.48643 1.51039 1.52511 Alpha virt. eigenvalues -- 1.57137 1.65137 1.68290 1.69518 1.73018 Alpha virt. eigenvalues -- 1.73745 1.77894 1.80018 1.80520 1.82434 Alpha virt. eigenvalues -- 1.84287 1.86695 1.87262 1.88378 1.89892 Alpha virt. eigenvalues -- 1.91686 1.93529 1.98039 1.99896 2.02064 Alpha virt. eigenvalues -- 2.02901 2.07615 2.09204 2.11969 2.14055 Alpha virt. eigenvalues -- 2.16115 2.18080 2.19701 2.21557 2.22866 Alpha virt. eigenvalues -- 2.23707 2.25741 2.27147 2.28597 2.30692 Alpha virt. eigenvalues -- 2.32589 2.33652 2.35006 2.37599 2.38632 Alpha virt. eigenvalues -- 2.39633 2.42696 2.43618 2.46605 2.47273 Alpha virt. eigenvalues -- 2.51823 2.56423 2.57199 2.60886 2.64480 Alpha virt. eigenvalues -- 2.70423 2.73783 2.75545 2.76775 2.78098 Alpha virt. eigenvalues -- 2.80014 2.80931 2.81532 2.83466 2.84852 Alpha virt. eigenvalues -- 2.87120 2.90138 2.91211 2.98219 3.03618 Alpha virt. eigenvalues -- 3.12024 3.20581 3.21820 3.23695 3.26849 Alpha virt. eigenvalues -- 3.27660 3.28672 3.29457 3.32898 3.35914 Alpha virt. eigenvalues -- 3.40542 3.41932 3.44032 3.44697 3.47429 Alpha virt. eigenvalues -- 3.49596 3.51104 3.52633 3.54714 3.55520 Alpha virt. eigenvalues -- 3.55928 3.58784 3.60680 3.60852 3.63592 Alpha virt. eigenvalues -- 3.65319 3.65858 3.69919 3.72955 3.73939 Alpha virt. eigenvalues -- 3.80110 3.81744 3.85860 3.90942 3.93715 Alpha virt. eigenvalues -- 4.18906 4.19700 4.21151 4.23224 4.23820 Alpha virt. eigenvalues -- 4.27808 4.31103 4.39651 4.41628 4.42199 Alpha virt. eigenvalues -- 4.46332 5.97241 6.40386 6.43802 6.49429 Alpha virt. eigenvalues -- 9.10145 9.10292 9.23264 9.27066 9.46468 Alpha virt. eigenvalues -- 11.54720 11.66595 11.74020 23.85177 23.89528 Alpha virt. eigenvalues -- 23.96524 23.99482 24.01474 24.04320 66.89343 Alpha virt. eigenvalues -- 141.47473 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.761483 0.238591 0.014523 -0.054072 0.041629 -0.024119 2 Si 0.238591 11.529431 0.297522 -0.062997 -0.042912 0.001733 3 C 0.014523 0.297522 5.729857 0.092721 -0.067128 0.012133 4 C -0.054072 -0.062997 0.092721 5.300685 0.125878 -0.032592 5 C 0.041629 -0.042912 -0.067128 0.125878 5.383551 0.399058 6 H -0.024119 0.001733 0.012133 -0.032592 0.399058 0.608666 7 H -0.081732 0.018639 -0.009879 -0.049444 0.463845 -0.040316 8 H -0.008236 0.014351 -0.070059 0.453430 -0.054542 -0.008765 9 H 0.018786 0.003646 -0.018719 0.396315 -0.042651 -0.000699 10 H -0.015250 -0.006579 0.400869 -0.056349 0.020187 -0.000147 11 H 0.000929 -0.034168 0.383675 -0.018259 0.013626 -0.000186 12 F 0.049417 0.290485 0.017221 -0.008156 -0.025480 -0.000069 13 C -0.030304 0.268265 -0.077949 0.071163 -0.016901 -0.000978 14 C 0.043215 -0.113059 -0.003575 0.004029 -0.016981 -0.000156 15 H -0.001469 -0.002805 -0.000638 -0.000461 -0.000472 0.000001 16 H 0.000505 0.007070 0.000728 0.000306 -0.000074 -0.000000 17 H -0.005028 0.000129 -0.001973 -0.000486 0.001975 0.000007 18 H -0.000470 -0.031583 -0.010982 0.001058 0.001521 0.000008 19 H -0.000903 0.001355 0.007483 -0.006302 -0.001732 0.000030 20 H 0.396401 -0.029283 -0.001273 0.014148 -0.015641 -0.001318 21 H 0.374213 -0.010510 -0.014305 0.013420 -0.035534 -0.012361 7 8 9 10 11 12 1 C -0.081732 -0.008236 0.018786 -0.015250 0.000929 0.049417 2 Si 0.018639 0.014351 0.003646 -0.006579 -0.034168 0.290485 3 C -0.009879 -0.070059 -0.018719 0.400869 0.383675 0.017221 4 C -0.049444 0.453430 0.396315 -0.056349 -0.018259 -0.008156 5 C 0.463845 -0.054542 -0.042651 0.020187 0.013626 -0.025480 6 H -0.040316 -0.008765 -0.000699 -0.000147 -0.000186 -0.000069 7 H 0.588020 0.007961 -0.007837 0.000817 -0.000245 -0.000649 8 H 0.007961 0.604619 -0.040336 0.007624 -0.010814 -0.000154 9 H -0.007837 -0.040336 0.604966 -0.011544 -0.000669 -0.000046 10 H 0.000817 0.007624 -0.011544 0.563139 -0.030113 -0.001541 11 H -0.000245 -0.010814 -0.000669 -0.030113 0.575174 0.000671 12 F -0.000649 -0.000154 -0.000046 -0.001541 0.000671 9.252943 13 C 0.000825 -0.001168 -0.001453 -0.001272 0.001486 -0.023297 14 C -0.000686 -0.000117 0.000347 -0.001717 0.002818 -0.020266 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003336 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000236 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000502 18 H 0.000003 0.000058 -0.000001 0.000028 0.001424 -0.003735 19 H 0.000001 0.000173 0.000021 0.000038 0.000424 0.002355 20 H -0.008456 -0.000139 -0.000179 0.000020 0.000007 -0.002603 21 H 0.007510 0.001013 -0.000134 -0.000136 -0.000176 0.000630 13 14 15 16 17 18 1 C -0.030304 0.043215 -0.001469 0.000505 -0.005028 -0.000470 2 Si 0.268265 -0.113059 -0.002805 0.007070 0.000129 -0.031583 3 C -0.077949 -0.003575 -0.000638 0.000728 -0.001973 -0.010982 4 C 0.071163 0.004029 -0.000461 0.000306 -0.000486 0.001058 5 C -0.016901 -0.016981 -0.000472 -0.000074 0.001975 0.001521 6 H -0.000978 -0.000156 0.000001 -0.000000 0.000007 0.000008 7 H 0.000825 -0.000686 0.000003 -0.000000 0.000006 0.000003 8 H -0.001168 -0.000117 0.000003 -0.000001 0.000010 0.000058 9 H -0.001453 0.000347 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001272 -0.001717 0.000006 0.000004 0.000001 0.000028 11 H 0.001486 0.002818 0.000005 -0.000015 0.000015 0.001424 12 F -0.023297 -0.020266 0.003336 -0.000236 -0.000502 -0.003735 13 C 5.539922 0.071502 -0.070353 -0.028680 -0.044749 0.412891 14 C 0.071502 5.340760 0.445491 0.396226 0.415027 -0.025899 15 H -0.070353 0.445491 0.548387 -0.031214 -0.031764 -0.005100 16 H -0.028680 0.396226 -0.031214 0.586823 -0.032662 -0.007398 17 H -0.044749 0.415027 -0.031764 -0.032662 0.576626 0.007394 18 H 0.412891 -0.025899 -0.005100 -0.007398 0.007394 0.572059 19 H 0.378343 -0.040346 0.007523 -0.007861 -0.005900 -0.035216 20 H -0.004124 0.001928 0.000074 0.000009 -0.000202 -0.000101 21 H 0.009580 -0.002783 0.000086 -0.000100 0.000586 -0.000044 19 20 21 1 C -0.000903 0.396401 0.374213 2 Si 0.001355 -0.029283 -0.010510 3 C 0.007483 -0.001273 -0.014305 4 C -0.006302 0.014148 0.013420 5 C -0.001732 -0.015641 -0.035534 6 H 0.000030 -0.001318 -0.012361 7 H 0.000001 -0.008456 0.007510 8 H 0.000173 -0.000139 0.001013 9 H 0.000021 -0.000179 -0.000134 10 H 0.000038 0.000020 -0.000136 11 H 0.000424 0.000007 -0.000176 12 F 0.002355 -0.002603 0.000630 13 C 0.378343 -0.004124 0.009580 14 C -0.040346 0.001928 -0.002783 15 H 0.007523 0.000074 0.000086 16 H -0.007861 0.000009 -0.000100 17 H -0.005900 -0.000202 0.000586 18 H -0.035216 -0.000101 -0.000044 19 H 0.579756 0.000100 -0.000061 20 H 0.000100 0.561158 -0.031837 21 H -0.000061 -0.031837 0.577988 Mulliken charges: 1 1 C -0.718106 2 Si 1.662680 3 C -0.680252 4 C -0.184035 5 C -0.131222 6 H 0.100070 7 H 0.111615 8 H 0.105090 9 H 0.100185 10 H 0.131916 11 H 0.114393 12 F -0.530323 13 C -0.452750 14 C -0.495757 15 H 0.139361 16 H 0.116572 17 H 0.121489 18 H 0.124086 19 H 0.120721 20 H 0.121312 21 H 0.122954 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473839 2 Si 1.662680 3 C -0.433944 4 C 0.021240 5 C 0.080464 12 F -0.530323 13 C -0.207943 14 C -0.118335 APT charges: 1 1 C -0.294201 2 Si 1.581409 3 C -0.291232 4 C 0.115312 5 C 0.120492 6 H -0.059646 7 H -0.039938 8 H -0.044866 9 H -0.054504 10 H -0.019837 11 H -0.002941 12 F -0.695550 13 C -0.276923 14 C 0.091054 15 H -0.008091 16 H -0.046683 17 H -0.014753 18 H -0.026010 19 H -0.013863 20 H -0.008720 21 H -0.010509 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313430 2 Si 1.581409 3 C -0.314011 4 C 0.015942 5 C 0.020908 12 F -0.695550 13 C -0.316796 14 C 0.021528 Electronic spatial extent (au): = 1312.7674 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3864 Y= 0.5031 Z= -1.7665 Tot= 1.8769 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2786 YY= -57.9005 ZZ= -60.6625 XY= 0.3475 XZ= -1.9558 YZ= 1.3223 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3353 YY= 0.7134 ZZ= -2.0487 XY= 0.3475 XZ= -1.9558 YZ= 1.3223 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0387 YYY= -6.4616 ZZZ= 4.9994 XYY= 2.1576 XXY= -3.2538 XXZ= 4.4043 XZZ= -1.2367 YZZ= 2.0562 YYZ= 3.0862 XYZ= 2.3980 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.5321 YYYY= -363.3739 ZZZZ= -288.9639 XXXY= -7.3803 XXXZ= 3.8507 YYYX= -6.3355 YYYZ= -8.8982 ZZZX= 2.2651 ZZZY= -3.1605 XXYY= -256.2021 XXZZ= -242.1183 YYZZ= -107.1607 XXYZ= -5.0821 YYXZ= 1.6717 ZZXY= 1.3463 N-N= 4.849380689555D+02 E-N=-2.446225131860D+03 KE= 6.240393359509D+02 Exact polarizability: 108.061 0.785 88.517 -0.641 2.804 80.899 Approx polarizability: 132.815 -0.428 124.794 -0.230 0.452 122.102 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000070639 0.000033031 0.000074810 2 14 -0.000145993 0.000204222 -0.000140552 3 6 -0.000127098 -0.000090528 0.000044722 4 6 0.000050864 0.000096829 0.000027212 5 6 -0.000014837 -0.000079454 -0.000136371 6 1 0.000035867 0.000032744 0.000020305 7 1 0.000026130 0.000003334 -0.000000264 8 1 -0.000035276 0.000062688 0.000014217 9 1 0.000042534 -0.000081819 -0.000012364 10 1 0.000039930 -0.000017476 0.000015737 11 1 0.000016897 0.000007775 -0.000001697 12 9 0.000031449 -0.000023187 -0.000000631 13 6 -0.000151616 0.000748285 -0.000663113 14 6 0.000451940 -0.001027962 0.000930885 15 1 0.000193570 0.000278206 0.000110362 16 1 -0.000104735 0.000140988 -0.000139411 17 1 -0.000210278 -0.000158877 -0.000221676 18 1 0.000484831 0.000239481 0.000085734 19 1 -0.000552233 -0.000352957 -0.000002471 20 1 0.000026508 0.000001604 -0.000002541 21 1 0.000012185 -0.000016928 -0.000002893 ------------------------------------------------------------------- Cartesian Forces: Max 0.001027962 RMS 0.000262971 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 31 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9363672496 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= -0.000080 -0.000061 0.000002 Rot= 1.000000 0.000018 -0.000016 0.000013 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) = -626.034846408 A.U. after 7 cycles NFock= 7 Conv=0.59D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51371073D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.49D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.89D+00 2.41D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.39D-02 2.38D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.68D-04 1.23D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.89D-07 4.54D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.45D-10 1.71D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.30D-13 5.03D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.31D-16 1.83D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.51 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. ********************************************************************** Alpha occ. eigenvalues -- -66.10923 -24.64785 -10.17199 -10.17098 -10.16600 Alpha occ. eigenvalues -- -10.16087 -10.15276 -10.15263 -5.27923 -3.64002 Alpha occ. eigenvalues -- -3.63654 -3.63581 -1.16477 -0.80777 -0.76047 Alpha occ. eigenvalues -- -0.71203 -0.65212 -0.62033 -0.57007 -0.51452 Alpha occ. eigenvalues -- -0.47208 -0.46753 -0.44936 -0.44071 -0.43050 Alpha occ. eigenvalues -- -0.41330 -0.40899 -0.39098 -0.37126 -0.36582 Alpha occ. eigenvalues -- -0.35585 -0.35475 -0.34011 -0.33066 -0.28768 Alpha occ. eigenvalues -- -0.28369 Alpha virt. eigenvalues -- -0.00749 0.00513 0.01393 0.01889 0.03328 Alpha virt. eigenvalues -- 0.03660 0.04072 0.05096 0.05547 0.05895 Alpha virt. eigenvalues -- 0.06268 0.07221 0.08216 0.08563 0.08831 Alpha virt. eigenvalues -- 0.09918 0.10347 0.10763 0.11369 0.11570 Alpha virt. eigenvalues -- 0.11920 0.12475 0.12820 0.13467 0.14439 Alpha virt. eigenvalues -- 0.14672 0.15239 0.15687 0.16221 0.16388 Alpha virt. eigenvalues -- 0.17184 0.18173 0.20070 0.20524 0.20808 Alpha virt. eigenvalues -- 0.21164 0.22857 0.22957 0.24346 0.24946 Alpha virt. eigenvalues -- 0.25712 0.26262 0.26756 0.28083 0.29518 Alpha virt. eigenvalues -- 0.30321 0.30500 0.30913 0.32901 0.33456 Alpha virt. eigenvalues -- 0.33968 0.35508 0.36196 0.36955 0.37666 Alpha virt. eigenvalues -- 0.39791 0.41182 0.42060 0.42224 0.43497 Alpha virt. eigenvalues -- 0.44421 0.46194 0.46696 0.47211 0.48901 Alpha virt. eigenvalues -- 0.51229 0.51360 0.52143 0.54720 0.55180 Alpha virt. eigenvalues -- 0.55721 0.57273 0.58148 0.60236 0.60986 Alpha virt. eigenvalues -- 0.62172 0.62994 0.63680 0.63857 0.65070 Alpha virt. eigenvalues -- 0.66341 0.67086 0.67330 0.70525 0.70847 Alpha virt. eigenvalues -- 0.71900 0.72320 0.73399 0.74259 0.75127 Alpha virt. eigenvalues -- 0.75428 0.76388 0.77458 0.80271 0.80932 Alpha virt. eigenvalues -- 0.83203 0.85900 0.86620 0.88224 0.89227 Alpha virt. eigenvalues -- 0.92213 0.93920 0.95529 0.97464 0.98446 Alpha virt. eigenvalues -- 1.04042 1.05361 1.06694 1.08569 1.09092 Alpha virt. eigenvalues -- 1.13143 1.14744 1.15537 1.18235 1.18950 Alpha virt. eigenvalues -- 1.23241 1.23895 1.25450 1.27064 1.28413 Alpha virt. eigenvalues -- 1.29379 1.31146 1.32938 1.35481 1.36878 Alpha virt. eigenvalues -- 1.38153 1.38580 1.39962 1.43522 1.44083 Alpha virt. eigenvalues -- 1.46110 1.47677 1.48663 1.51041 1.52493 Alpha virt. eigenvalues -- 1.57133 1.65080 1.68310 1.69476 1.72942 Alpha virt. eigenvalues -- 1.73715 1.77912 1.79988 1.80545 1.82416 Alpha virt. eigenvalues -- 1.84312 1.86665 1.87245 1.88394 1.89878 Alpha virt. eigenvalues -- 1.91703 1.93569 1.98291 1.99856 2.02090 Alpha virt. eigenvalues -- 2.02974 2.07650 2.09216 2.12038 2.14059 Alpha virt. eigenvalues -- 2.16117 2.18173 2.19661 2.21543 2.22841 Alpha virt. eigenvalues -- 2.23721 2.25781 2.27140 2.28578 2.30690 Alpha virt. eigenvalues -- 2.32530 2.33656 2.35014 2.37549 2.38581 Alpha virt. eigenvalues -- 2.39607 2.42710 2.43654 2.46551 2.47290 Alpha virt. eigenvalues -- 2.51796 2.56391 2.57179 2.60839 2.64352 Alpha virt. eigenvalues -- 2.70397 2.73804 2.75538 2.76798 2.78117 Alpha virt. eigenvalues -- 2.80045 2.80971 2.81563 2.83505 2.84891 Alpha virt. eigenvalues -- 2.87126 2.90112 2.91214 2.98229 3.03612 Alpha virt. eigenvalues -- 3.11932 3.20577 3.21800 3.23636 3.26770 Alpha virt. eigenvalues -- 3.27559 3.28715 3.29506 3.32885 3.35946 Alpha virt. eigenvalues -- 3.40622 3.41906 3.43967 3.44683 3.47438 Alpha virt. eigenvalues -- 3.49541 3.51082 3.52515 3.54735 3.55448 Alpha virt. eigenvalues -- 3.55899 3.58744 3.60674 3.60843 3.63579 Alpha virt. eigenvalues -- 3.65312 3.65844 3.69904 3.72941 3.73927 Alpha virt. eigenvalues -- 3.80060 3.81738 3.85908 3.90912 3.93795 Alpha virt. eigenvalues -- 4.18900 4.19704 4.21171 4.23192 4.23729 Alpha virt. eigenvalues -- 4.27804 4.31085 4.39748 4.41799 4.42224 Alpha virt. eigenvalues -- 4.46397 5.97197 6.40390 6.43806 6.49436 Alpha virt. eigenvalues -- 9.10150 9.10295 9.23269 9.27038 9.46476 Alpha virt. eigenvalues -- 11.54717 11.66513 11.74014 23.85191 23.89562 Alpha virt. eigenvalues -- 23.96527 23.99473 24.01462 24.04336 66.89339 Alpha virt. eigenvalues -- 141.47419 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.760779 0.238610 0.013587 -0.053217 0.041959 -0.024260 2 Si 0.238610 11.531036 0.297574 -0.063154 -0.043009 0.001774 3 C 0.013587 0.297574 5.730563 0.092317 -0.066841 0.012124 4 C -0.053217 -0.063154 0.092317 5.301400 0.125154 -0.032627 5 C 0.041959 -0.043009 -0.066841 0.125154 5.383605 0.399205 6 H -0.024260 0.001774 0.012124 -0.032627 0.399205 0.608650 7 H -0.081741 0.018606 -0.009732 -0.049657 0.463883 -0.040293 8 H -0.008198 0.014255 -0.069917 0.453380 -0.054637 -0.008780 9 H 0.018723 0.003679 -0.019015 0.396366 -0.042426 -0.000699 10 H -0.015241 -0.006659 0.400737 -0.056137 0.020202 -0.000147 11 H 0.000949 -0.034205 0.383648 -0.018206 0.013606 -0.000185 12 F 0.049343 0.290254 0.017171 -0.008164 -0.025376 -0.000069 13 C -0.030137 0.269386 -0.077643 0.070992 -0.016963 -0.000990 14 C 0.043125 -0.112830 -0.003746 0.004094 -0.016818 -0.000152 15 H -0.001452 -0.002989 -0.000630 -0.000455 -0.000472 0.000001 16 H 0.000505 0.007145 0.000734 0.000310 -0.000078 -0.000000 17 H -0.004996 0.000002 -0.001986 -0.000497 0.001963 0.000007 18 H -0.000495 -0.031760 -0.010906 0.001001 0.001573 0.000008 19 H -0.000878 0.000971 0.007532 -0.006346 -0.001818 0.000032 20 H 0.396509 -0.029344 -0.001296 0.014156 -0.015674 -0.001318 21 H 0.374218 -0.010531 -0.014183 0.013257 -0.035483 -0.012373 7 8 9 10 11 12 1 C -0.081741 -0.008198 0.018723 -0.015241 0.000949 0.049343 2 Si 0.018606 0.014255 0.003679 -0.006659 -0.034205 0.290254 3 C -0.009732 -0.069917 -0.019015 0.400737 0.383648 0.017171 4 C -0.049657 0.453380 0.396366 -0.056137 -0.018206 -0.008164 5 C 0.463883 -0.054637 -0.042426 0.020202 0.013606 -0.025376 6 H -0.040293 -0.008780 -0.000699 -0.000147 -0.000185 -0.000069 7 H 0.588053 0.007977 -0.007833 0.000813 -0.000246 -0.000652 8 H 0.007977 0.604608 -0.040323 0.007599 -0.010791 -0.000154 9 H -0.007833 -0.040323 0.604935 -0.011542 -0.000669 -0.000046 10 H 0.000813 0.007599 -0.011542 0.562906 -0.030077 -0.001533 11 H -0.000246 -0.010791 -0.000669 -0.030077 0.575096 0.000673 12 F -0.000652 -0.000154 -0.000046 -0.001533 0.000673 9.253275 13 C 0.000828 -0.001123 -0.001457 -0.001220 0.001393 -0.023701 14 C -0.000693 -0.000121 0.000349 -0.001725 0.002846 -0.019975 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003304 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000016 -0.000242 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000498 18 H 0.000003 0.000058 -0.000001 0.000027 0.001427 -0.003711 19 H 0.000001 0.000171 0.000022 0.000037 0.000440 0.002381 20 H -0.008451 -0.000140 -0.000177 0.000020 0.000007 -0.002605 21 H 0.007517 0.001014 -0.000134 -0.000137 -0.000176 0.000631 13 14 15 16 17 18 1 C -0.030137 0.043125 -0.001452 0.000505 -0.004996 -0.000495 2 Si 0.269386 -0.112830 -0.002989 0.007145 0.000002 -0.031760 3 C -0.077643 -0.003746 -0.000630 0.000734 -0.001986 -0.010906 4 C 0.070992 0.004094 -0.000455 0.000310 -0.000497 0.001001 5 C -0.016963 -0.016818 -0.000472 -0.000078 0.001963 0.001573 6 H -0.000990 -0.000152 0.000001 -0.000000 0.000007 0.000008 7 H 0.000828 -0.000693 0.000003 -0.000000 0.000006 0.000003 8 H -0.001123 -0.000121 0.000003 -0.000001 0.000010 0.000058 9 H -0.001457 0.000349 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001220 -0.001725 0.000006 0.000004 0.000001 0.000027 11 H 0.001393 0.002846 0.000005 -0.000016 0.000015 0.001427 12 F -0.023701 -0.019975 0.003304 -0.000242 -0.000498 -0.003711 13 C 5.537543 0.072041 -0.069234 -0.029324 -0.045492 0.413234 14 C 0.072041 5.339528 0.445036 0.396342 0.415596 -0.026222 15 H -0.069234 0.445036 0.547788 -0.031241 -0.031622 -0.005024 16 H -0.029324 0.396342 -0.031241 0.587442 -0.032820 -0.007464 17 H -0.045492 0.415596 -0.031622 -0.032820 0.576758 0.007429 18 H 0.413234 -0.026222 -0.005024 -0.007464 0.007429 0.571860 19 H 0.377828 -0.039181 0.007394 -0.007861 -0.005817 -0.035102 20 H -0.004111 0.001974 0.000072 0.000009 -0.000205 -0.000101 21 H 0.009661 -0.002871 0.000087 -0.000101 0.000593 -0.000044 19 20 21 1 C -0.000878 0.396509 0.374218 2 Si 0.000971 -0.029344 -0.010531 3 C 0.007532 -0.001296 -0.014183 4 C -0.006346 0.014156 0.013257 5 C -0.001818 -0.015674 -0.035483 6 H 0.000032 -0.001318 -0.012373 7 H 0.000001 -0.008451 0.007517 8 H 0.000171 -0.000140 0.001014 9 H 0.000022 -0.000177 -0.000134 10 H 0.000037 0.000020 -0.000137 11 H 0.000440 0.000007 -0.000176 12 F 0.002381 -0.002605 0.000631 13 C 0.377828 -0.004111 0.009661 14 C -0.039181 0.001974 -0.002871 15 H 0.007394 0.000072 0.000087 16 H -0.007861 0.000009 -0.000101 17 H -0.005817 -0.000205 0.000593 18 H -0.035102 -0.000101 -0.000044 19 H 0.579346 0.000100 -0.000059 20 H 0.000100 0.561069 -0.031832 21 H -0.000059 -0.031832 0.578001 Mulliken charges: 1 1 C -0.717692 2 Si 1.661190 3 C -0.680091 4 C -0.183966 5 C -0.131556 6 H 0.100092 7 H 0.111610 8 H 0.105110 9 H 0.100248 10 H 0.132065 11 H 0.114468 12 F -0.530307 13 C -0.451511 14 C -0.496595 15 H 0.139419 16 H 0.116659 17 H 0.121554 18 H 0.124210 19 H 0.120808 20 H 0.121341 21 H 0.122944 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473407 2 Si 1.661190 3 C -0.433559 4 C 0.021392 5 C 0.080146 12 F -0.530307 13 C -0.206493 14 C -0.118962 APT charges: 1 1 C -0.294386 2 Si 1.580030 3 C -0.291232 4 C 0.115223 5 C 0.120455 6 H -0.059631 7 H -0.039958 8 H -0.044843 9 H -0.054452 10 H -0.019762 11 H -0.002912 12 F -0.695771 13 C -0.275504 14 C 0.091167 15 H -0.007366 16 H -0.047206 17 H -0.014743 18 H -0.026059 19 H -0.013857 20 H -0.008659 21 H -0.010536 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313580 2 Si 1.580030 3 C -0.313906 4 C 0.015928 5 C 0.020866 12 F -0.695771 13 C -0.315419 14 C 0.021852 Electronic spatial extent (au): = 1312.7144 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3902 Y= 0.5033 Z= -1.7648 Tot= 1.8762 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2942 YY= -57.8996 ZZ= -60.6635 XY= 0.3523 XZ= -1.9251 YZ= 1.3225 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3249 YY= 0.7195 ZZ= -2.0444 XY= 0.3523 XZ= -1.9251 YZ= 1.3225 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0352 YYY= -6.4579 ZZZ= 5.0107 XYY= 2.1424 XXY= -3.2481 XXZ= 4.5102 XZZ= -1.2624 YZZ= 2.0629 YYZ= 3.0911 XYZ= 2.4035 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.7512 YYYY= -363.3620 ZZZZ= -289.0327 XXXY= -7.3255 XXXZ= 4.2495 YYYX= -6.3314 YYYZ= -8.9267 ZZZX= 2.3240 ZZZY= -3.1538 XXYY= -256.1901 XXZZ= -242.1744 YYZZ= -107.1637 XXYZ= -5.0718 YYXZ= 1.6697 ZZXY= 1.3683 N-N= 4.849363672496D+02 E-N=-2.446222406058D+03 KE= 6.240393525504D+02 Exact polarizability: 108.096 0.780 88.520 -0.641 2.804 80.906 Approx polarizability: 132.878 -0.435 124.800 -0.215 0.456 122.117 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000067050 0.000022480 -0.000063221 2 14 0.000384866 0.000137190 -0.000222050 3 6 0.000205851 0.000061898 -0.000015190 4 6 0.000024470 -0.000168046 -0.000069670 5 6 -0.000095957 -0.000004616 0.000189298 6 1 0.000006019 0.000004633 -0.000000874 7 1 -0.000023260 0.000014881 0.000016667 8 1 0.000033879 -0.000076418 -0.000021865 9 1 -0.000061238 0.000138581 0.000032434 10 1 -0.000077523 0.000015300 -0.000033336 11 1 -0.000044643 -0.000004880 -0.000009216 12 9 -0.000015934 -0.000027563 0.000082003 13 6 -0.001942343 -0.000189622 0.000763755 14 6 0.000784441 -0.000386308 -0.000655214 15 1 -0.000188687 0.000055330 0.000047382 16 1 0.000192343 0.000210162 0.000097683 17 1 -0.000189057 -0.000105197 0.000086732 18 1 0.000563457 0.000249813 -0.000150422 19 1 0.000477445 0.000068360 -0.000086196 20 1 -0.000040986 -0.000000607 0.000005710 21 1 0.000073906 -0.000015372 0.000005589 ------------------------------------------------------------------- Cartesian Forces: Max 0.001942343 RMS 0.000329069 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 32 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9407620469 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= 0.000080 0.000061 -0.000002 Rot= 1.000000 -0.000018 0.000016 -0.000013 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) = -626.034846415 A.U. after 7 cycles NFock= 7 Conv=0.57D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51946691D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.77D+01 1.46D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.45D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.35D-02 2.40D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.66D-04 1.11D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.85D-07 4.59D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.40D-10 1.69D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.25D-13 4.83D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.26D-16 1.86D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.48 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. ********************************************************************** Alpha occ. eigenvalues -- -66.10937 -24.64789 -10.17196 -10.17101 -10.16597 Alpha occ. eigenvalues -- -10.16076 -10.15284 -10.15257 -5.27939 -3.64018 Alpha occ. eigenvalues -- -3.63670 -3.63597 -1.16478 -0.80771 -0.76040 Alpha occ. eigenvalues -- -0.71203 -0.65208 -0.62020 -0.57006 -0.51468 Alpha occ. eigenvalues -- -0.47205 -0.46749 -0.44912 -0.44109 -0.43055 Alpha occ. eigenvalues -- -0.41330 -0.40909 -0.39077 -0.37075 -0.36546 Alpha occ. eigenvalues -- -0.35543 -0.35468 -0.34006 -0.33072 -0.28887 Alpha occ. eigenvalues -- -0.28375 Alpha virt. eigenvalues -- -0.00749 0.00505 0.01400 0.01892 0.03323 Alpha virt. eigenvalues -- 0.03654 0.04072 0.05091 0.05548 0.05893 Alpha virt. eigenvalues -- 0.06263 0.07214 0.08213 0.08564 0.08834 Alpha virt. eigenvalues -- 0.09905 0.10346 0.10760 0.11355 0.11569 Alpha virt. eigenvalues -- 0.11927 0.12462 0.12825 0.13477 0.14437 Alpha virt. eigenvalues -- 0.14672 0.15240 0.15684 0.16242 0.16401 Alpha virt. eigenvalues -- 0.17211 0.18162 0.20090 0.20570 0.20803 Alpha virt. eigenvalues -- 0.21157 0.22853 0.22926 0.24355 0.24916 Alpha virt. eigenvalues -- 0.25705 0.26262 0.26762 0.28079 0.29530 Alpha virt. eigenvalues -- 0.30322 0.30525 0.30946 0.32897 0.33450 Alpha virt. eigenvalues -- 0.33970 0.35545 0.36184 0.36931 0.37650 Alpha virt. eigenvalues -- 0.39802 0.41172 0.42062 0.42245 0.43505 Alpha virt. eigenvalues -- 0.44430 0.46182 0.46724 0.47220 0.48905 Alpha virt. eigenvalues -- 0.51172 0.51334 0.52121 0.54720 0.55198 Alpha virt. eigenvalues -- 0.55730 0.57318 0.58154 0.60243 0.60995 Alpha virt. eigenvalues -- 0.62133 0.63000 0.63686 0.63865 0.65076 Alpha virt. eigenvalues -- 0.66346 0.67066 0.67311 0.70574 0.70849 Alpha virt. eigenvalues -- 0.71900 0.72275 0.73430 0.74226 0.75107 Alpha virt. eigenvalues -- 0.75457 0.76425 0.77432 0.80255 0.80933 Alpha virt. eigenvalues -- 0.83240 0.85786 0.86553 0.88232 0.89319 Alpha virt. eigenvalues -- 0.92268 0.94225 0.95540 0.97468 0.98402 Alpha virt. eigenvalues -- 1.03977 1.05318 1.06640 1.08558 1.08989 Alpha virt. eigenvalues -- 1.13105 1.14694 1.15518 1.18219 1.18949 Alpha virt. eigenvalues -- 1.23392 1.23887 1.25443 1.27059 1.28470 Alpha virt. eigenvalues -- 1.29358 1.31007 1.32956 1.35471 1.36874 Alpha virt. eigenvalues -- 1.38125 1.38570 1.39952 1.43591 1.44082 Alpha virt. eigenvalues -- 1.46157 1.47692 1.48691 1.51030 1.52523 Alpha virt. eigenvalues -- 1.57115 1.65141 1.68273 1.69488 1.72983 Alpha virt. eigenvalues -- 1.73851 1.77990 1.80060 1.80535 1.82441 Alpha virt. eigenvalues -- 1.84271 1.86717 1.87307 1.88349 1.89873 Alpha virt. eigenvalues -- 1.91661 1.93555 1.97732 1.99921 2.02047 Alpha virt. eigenvalues -- 2.02847 2.07558 2.09198 2.11960 2.14107 Alpha virt. eigenvalues -- 2.16181 2.18033 2.19706 2.21554 2.22864 Alpha virt. eigenvalues -- 2.23665 2.25723 2.27155 2.28578 2.30694 Alpha virt. eigenvalues -- 2.32602 2.33654 2.35005 2.37609 2.38687 Alpha virt. eigenvalues -- 2.39603 2.42676 2.43747 2.46456 2.47312 Alpha virt. eigenvalues -- 2.51826 2.56436 2.57212 2.60958 2.64586 Alpha virt. eigenvalues -- 2.70431 2.73785 2.75553 2.76755 2.78096 Alpha virt. eigenvalues -- 2.79982 2.80923 2.81523 2.83458 2.84777 Alpha virt. eigenvalues -- 2.87100 2.90128 2.91206 2.98222 3.03589 Alpha virt. eigenvalues -- 3.12125 3.20705 3.21813 3.23769 3.26791 Alpha virt. eigenvalues -- 3.27714 3.28619 3.29424 3.32944 3.35997 Alpha virt. eigenvalues -- 3.40560 3.41862 3.44069 3.44783 3.47381 Alpha virt. eigenvalues -- 3.49589 3.51075 3.52689 3.54706 3.55512 Alpha virt. eigenvalues -- 3.55934 3.58808 3.60686 3.60864 3.63627 Alpha virt. eigenvalues -- 3.65387 3.65884 3.69937 3.72954 3.73987 Alpha virt. eigenvalues -- 3.80112 3.81726 3.85827 3.90941 3.93698 Alpha virt. eigenvalues -- 4.18903 4.19713 4.21116 4.23282 4.23865 Alpha virt. eigenvalues -- 4.27807 4.31103 4.39582 4.41482 4.42198 Alpha virt. eigenvalues -- 4.46323 5.97259 6.40391 6.43807 6.49434 Alpha virt. eigenvalues -- 9.10153 9.10298 9.23272 9.27099 9.46457 Alpha virt. eigenvalues -- 11.54708 11.66608 11.74067 23.85174 23.89501 Alpha virt. eigenvalues -- 23.96524 23.99484 24.01480 24.04314 66.89349 Alpha virt. eigenvalues -- 141.47503 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.761475 0.238850 0.014737 -0.054206 0.042537 -0.024134 2 Si 0.238850 11.527561 0.297868 -0.063382 -0.042635 0.001701 3 C 0.014737 0.297868 5.728650 0.093272 -0.067115 0.012192 4 C -0.054206 -0.063382 0.093272 5.300786 0.125540 -0.032603 5 C 0.042537 -0.042635 -0.067115 0.125540 5.382703 0.399094 6 H -0.024134 0.001701 0.012192 -0.032603 0.399094 0.608630 7 H -0.081764 0.018639 -0.009902 -0.049415 0.463853 -0.040324 8 H -0.008275 0.014365 -0.070132 0.453417 -0.054458 -0.008758 9 H 0.018825 0.003656 -0.018747 0.396459 -0.042815 -0.000699 10 H -0.015247 -0.006523 0.400883 -0.056429 0.020216 -0.000147 11 H 0.000961 -0.034222 0.383743 -0.018292 0.013594 -0.000186 12 F 0.049144 0.290681 0.017439 -0.008213 -0.025366 -0.000070 13 C -0.029969 0.266578 -0.077166 0.071051 -0.017288 -0.001005 14 C 0.042934 -0.112668 -0.003717 0.004156 -0.016731 -0.000151 15 H -0.001441 -0.002714 -0.000612 -0.000460 -0.000463 0.000001 16 H 0.000494 0.006987 0.000724 0.000303 -0.000075 -0.000000 17 H -0.005045 0.000221 -0.002018 -0.000481 0.001962 0.000007 18 H -0.000498 -0.031102 -0.010935 0.001066 0.001483 0.000008 19 H -0.000918 0.001707 0.007463 -0.006319 -0.001719 0.000031 20 H 0.396410 -0.029250 -0.001271 0.014146 -0.015652 -0.001319 21 H 0.373780 -0.010465 -0.014404 0.013499 -0.035416 -0.012363 7 8 9 10 11 12 1 C -0.081764 -0.008275 0.018825 -0.015247 0.000961 0.049144 2 Si 0.018639 0.014365 0.003656 -0.006523 -0.034222 0.290681 3 C -0.009902 -0.070132 -0.018747 0.400883 0.383743 0.017439 4 C -0.049415 0.453417 0.396459 -0.056429 -0.018292 -0.008213 5 C 0.463853 -0.054458 -0.042815 0.020216 0.013594 -0.025366 6 H -0.040324 -0.008758 -0.000699 -0.000147 -0.000186 -0.000070 7 H 0.587976 0.007956 -0.007834 0.000815 -0.000245 -0.000650 8 H 0.007956 0.604635 -0.040340 0.007628 -0.010820 -0.000155 9 H -0.007834 -0.040340 0.604965 -0.011538 -0.000669 -0.000045 10 H 0.000815 0.007628 -0.011538 0.563179 -0.030101 -0.001561 11 H -0.000245 -0.010820 -0.000669 -0.030101 0.575145 0.000665 12 F -0.000650 -0.000155 -0.000045 -0.001561 0.000665 9.253129 13 C 0.000851 -0.001133 -0.001449 -0.001298 0.001542 -0.023309 14 C -0.000692 -0.000122 0.000347 -0.001703 0.002801 -0.020396 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003291 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000227 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000518 18 H 0.000003 0.000057 -0.000001 0.000031 0.001391 -0.003734 19 H 0.000000 0.000171 0.000021 0.000038 0.000426 0.002352 20 H -0.008449 -0.000139 -0.000179 0.000020 0.000007 -0.002596 21 H 0.007508 0.001010 -0.000134 -0.000135 -0.000177 0.000629 13 14 15 16 17 18 1 C -0.029969 0.042934 -0.001441 0.000494 -0.005045 -0.000498 2 Si 0.266578 -0.112668 -0.002714 0.006987 0.000221 -0.031102 3 C -0.077166 -0.003717 -0.000612 0.000724 -0.002018 -0.010935 4 C 0.071051 0.004156 -0.000460 0.000303 -0.000481 0.001066 5 C -0.017288 -0.016731 -0.000463 -0.000075 0.001962 0.001483 6 H -0.001005 -0.000151 0.000001 -0.000000 0.000007 0.000008 7 H 0.000851 -0.000692 0.000003 -0.000000 0.000006 0.000003 8 H -0.001133 -0.000122 0.000003 -0.000001 0.000010 0.000057 9 H -0.001449 0.000347 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001298 -0.001703 0.000006 0.000004 0.000001 0.000031 11 H 0.001542 0.002801 0.000005 -0.000015 0.000015 0.001391 12 F -0.023309 -0.020396 0.003291 -0.000227 -0.000518 -0.003734 13 C 5.538331 0.073541 -0.069413 -0.028232 -0.046093 0.413567 14 C 0.073541 5.339337 0.444878 0.396215 0.415687 -0.027315 15 H -0.069413 0.444878 0.548157 -0.031068 -0.031901 -0.005167 16 H -0.028232 0.396215 -0.031068 0.586361 -0.032683 -0.007412 17 H -0.046093 0.415687 -0.031901 -0.032683 0.577523 0.007548 18 H 0.413567 -0.027315 -0.005167 -0.007412 0.007548 0.572642 19 H 0.377970 -0.040088 0.007454 -0.007787 -0.005951 -0.035329 20 H -0.004236 0.001969 0.000073 0.000008 -0.000201 -0.000099 21 H 0.009983 -0.002958 0.000085 -0.000099 0.000594 -0.000048 19 20 21 1 C -0.000918 0.396410 0.373780 2 Si 0.001707 -0.029250 -0.010465 3 C 0.007463 -0.001271 -0.014404 4 C -0.006319 0.014146 0.013499 5 C -0.001719 -0.015652 -0.035416 6 H 0.000031 -0.001319 -0.012363 7 H 0.000000 -0.008449 0.007508 8 H 0.000171 -0.000139 0.001010 9 H 0.000021 -0.000179 -0.000134 10 H 0.000038 0.000020 -0.000135 11 H 0.000426 0.000007 -0.000177 12 F 0.002352 -0.002596 0.000629 13 C 0.377970 -0.004236 0.009983 14 C -0.040088 0.001969 -0.002958 15 H 0.007454 0.000073 0.000085 16 H -0.007787 0.000008 -0.000099 17 H -0.005951 -0.000201 0.000594 18 H -0.035329 -0.000099 -0.000048 19 H 0.579908 0.000101 -0.000074 20 H 0.000101 0.561044 -0.031798 21 H -0.000074 -0.031798 0.577964 Mulliken charges: 1 1 C -0.718651 2 Si 1.664146 3 C -0.680950 4 C -0.183893 5 C -0.131248 6 H 0.100095 7 H 0.111666 8 H 0.105083 9 H 0.100176 10 H 0.131861 11 H 0.114431 12 F -0.530490 13 C -0.452822 14 C -0.495324 15 H 0.139280 16 H 0.116502 17 H 0.121315 18 H 0.123844 19 H 0.120547 20 H 0.121411 21 H 0.123019 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.474220 2 Si 1.664146 3 C -0.434658 4 C 0.021366 5 C 0.080514 12 F -0.530490 13 C -0.208431 14 C -0.118226 APT charges: 1 1 C -0.293962 2 Si 1.582292 3 C -0.291143 4 C 0.115306 5 C 0.120470 6 H -0.059593 7 H -0.039894 8 H -0.044862 9 H -0.054513 10 H -0.019789 11 H -0.002917 12 F -0.695530 13 C -0.278150 14 C 0.091110 15 H -0.007907 16 H -0.046294 17 H -0.015596 18 H -0.026064 19 H -0.013810 20 H -0.008666 21 H -0.010487 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313115 2 Si 1.582292 3 C -0.313849 4 C 0.015931 5 C 0.020983 12 F -0.695530 13 C -0.318024 14 C 0.021313 Electronic spatial extent (au): = 1312.7921 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3853 Y= 0.5054 Z= -1.7690 Tot= 1.8797 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2537 YY= -57.9258 ZZ= -60.6495 XY= 0.3378 XZ= -1.9664 YZ= 1.3264 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3560 YY= 0.6839 ZZ= -2.0398 XY= 0.3378 XZ= -1.9664 YZ= 1.3264 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1435 YYY= -6.4767 ZZZ= 4.9757 XYY= 2.0977 XXY= -3.2922 XXZ= 4.3743 XZZ= -1.2070 YZZ= 2.0527 YYZ= 3.1001 XYZ= 2.4069 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.1015 YYYY= -363.4174 ZZZZ= -288.9236 XXXY= -7.4683 XXXZ= 3.6813 YYYX= -6.4168 YYYZ= -8.9078 ZZZX= 2.2159 ZZZY= -3.1352 XXYY= -256.2924 XXZZ= -242.0206 YYZZ= -107.1482 XXYZ= -5.0432 YYXZ= 1.6719 ZZXY= 1.3485 N-N= 4.849407620469D+02 E-N=-2.446230319906D+03 KE= 6.240394356500D+02 Exact polarizability: 108.057 0.778 88.500 -0.626 2.808 80.894 Approx polarizability: 132.821 -0.456 124.755 -0.205 0.466 122.088 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000066684 -0.000022611 0.000063866 2 14 -0.000388735 -0.000137097 0.000224931 3 6 -0.000205265 -0.000062632 0.000014118 4 6 -0.000025050 0.000167258 0.000068761 5 6 0.000095560 0.000003596 -0.000189008 6 1 -0.000006610 -0.000005710 0.000001387 7 1 0.000022825 -0.000016633 -0.000016775 8 1 -0.000033661 0.000076524 0.000021574 9 1 0.000062302 -0.000139154 -0.000033573 10 1 0.000078303 -0.000016074 0.000031649 11 1 0.000045563 0.000005244 0.000007873 12 9 0.000015868 0.000026712 -0.000082431 13 6 0.001947029 0.000170228 -0.000784845 14 6 -0.000780165 0.000393188 0.000660433 15 1 0.000188363 -0.000054259 -0.000049269 16 1 -0.000193262 -0.000206967 -0.000094852 17 1 0.000189930 0.000104049 -0.000085897 18 1 -0.000569807 -0.000232057 0.000152180 19 1 -0.000475386 -0.000068572 0.000098980 20 1 0.000040074 -0.000000375 -0.000004697 21 1 -0.000074560 0.000015344 -0.000004405 ------------------------------------------------------------------- Cartesian Forces: Max 0.001947029 RMS 0.000330309 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 32 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9476833592 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= 0.000171 -0.000029 0.000028 Rot= 1.000000 -0.000009 0.000001 -0.000007 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) = -626.034846281 A.U. after 7 cycles NFock= 7 Conv=0.56D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51886732D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.48D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.37D-02 2.39D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.68D-04 1.21D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.91D-07 4.58D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.46D-10 1.69D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.29D-13 5.02D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.32D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.50 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. ********************************************************************** Alpha occ. eigenvalues -- -66.10924 -24.64790 -10.17198 -10.17098 -10.16598 Alpha occ. eigenvalues -- -10.16079 -10.15282 -10.15263 -5.27925 -3.64004 Alpha occ. eigenvalues -- -3.63656 -3.63583 -1.16483 -0.80789 -0.76043 Alpha occ. eigenvalues -- -0.71204 -0.65210 -0.62025 -0.57014 -0.51458 Alpha occ. eigenvalues -- -0.47211 -0.46771 -0.44921 -0.44096 -0.43049 Alpha occ. eigenvalues -- -0.41328 -0.40907 -0.39075 -0.37107 -0.36571 Alpha occ. eigenvalues -- -0.35559 -0.35469 -0.34076 -0.33061 -0.28824 Alpha occ. eigenvalues -- -0.28322 Alpha virt. eigenvalues -- -0.00750 0.00512 0.01397 0.01889 0.03329 Alpha virt. eigenvalues -- 0.03668 0.04072 0.05092 0.05548 0.05895 Alpha virt. eigenvalues -- 0.06266 0.07219 0.08212 0.08564 0.08835 Alpha virt. eigenvalues -- 0.09912 0.10348 0.10767 0.11364 0.11570 Alpha virt. eigenvalues -- 0.11926 0.12466 0.12824 0.13471 0.14435 Alpha virt. eigenvalues -- 0.14667 0.15237 0.15679 0.16234 0.16396 Alpha virt. eigenvalues -- 0.17196 0.18167 0.20063 0.20546 0.20794 Alpha virt. eigenvalues -- 0.21179 0.22862 0.22935 0.24334 0.24950 Alpha virt. eigenvalues -- 0.25703 0.26267 0.26764 0.28103 0.29531 Alpha virt. eigenvalues -- 0.30314 0.30512 0.30940 0.32906 0.33454 Alpha virt. eigenvalues -- 0.33970 0.35529 0.36189 0.36945 0.37654 Alpha virt. eigenvalues -- 0.39802 0.41182 0.42068 0.42229 0.43472 Alpha virt. eigenvalues -- 0.44421 0.46196 0.46702 0.47214 0.48911 Alpha virt. eigenvalues -- 0.51188 0.51340 0.52156 0.54726 0.55189 Alpha virt. eigenvalues -- 0.55717 0.57313 0.58158 0.60218 0.60997 Alpha virt. eigenvalues -- 0.62152 0.62995 0.63694 0.63840 0.65078 Alpha virt. eigenvalues -- 0.66356 0.67079 0.67315 0.70571 0.70842 Alpha virt. eigenvalues -- 0.71869 0.72308 0.73402 0.74252 0.75116 Alpha virt. eigenvalues -- 0.75463 0.76399 0.77443 0.80272 0.80923 Alpha virt. eigenvalues -- 0.83230 0.85841 0.86599 0.88237 0.89261 Alpha virt. eigenvalues -- 0.92230 0.94103 0.95487 0.97471 0.98380 Alpha virt. eigenvalues -- 1.04043 1.05302 1.06680 1.08614 1.09045 Alpha virt. eigenvalues -- 1.13141 1.14736 1.15495 1.18238 1.18951 Alpha virt. eigenvalues -- 1.23334 1.23896 1.25386 1.27062 1.28439 Alpha virt. eigenvalues -- 1.29389 1.31046 1.32951 1.35480 1.36863 Alpha virt. eigenvalues -- 1.38147 1.38596 1.39974 1.43562 1.44093 Alpha virt. eigenvalues -- 1.46127 1.47702 1.48668 1.51019 1.52519 Alpha virt. eigenvalues -- 1.57135 1.65121 1.68322 1.69486 1.72987 Alpha virt. eigenvalues -- 1.73780 1.77967 1.80048 1.80567 1.82371 Alpha virt. eigenvalues -- 1.84285 1.86683 1.87238 1.88387 1.89825 Alpha virt. eigenvalues -- 1.91639 1.93630 1.98040 1.99898 2.02178 Alpha virt. eigenvalues -- 2.02973 2.07639 2.09225 2.12020 2.14115 Alpha virt. eigenvalues -- 2.16135 2.18082 2.19685 2.21531 2.22787 Alpha virt. eigenvalues -- 2.23662 2.25807 2.27072 2.28567 2.30668 Alpha virt. eigenvalues -- 2.32591 2.33645 2.35005 2.37595 2.38601 Alpha virt. eigenvalues -- 2.39620 2.42681 2.43683 2.46535 2.47314 Alpha virt. eigenvalues -- 2.51849 2.56450 2.57200 2.60941 2.64483 Alpha virt. eigenvalues -- 2.70418 2.73813 2.75537 2.76783 2.78099 Alpha virt. eigenvalues -- 2.80020 2.80982 2.81556 2.83502 2.84862 Alpha virt. eigenvalues -- 2.87165 2.90153 2.91171 2.98265 3.03552 Alpha virt. eigenvalues -- 3.12019 3.20661 3.21742 3.23713 3.26729 Alpha virt. eigenvalues -- 3.27663 3.28648 3.29455 3.32885 3.35982 Alpha virt. eigenvalues -- 3.40556 3.41901 3.44024 3.44744 3.47426 Alpha virt. eigenvalues -- 3.49523 3.51027 3.52587 3.54731 3.55476 Alpha virt. eigenvalues -- 3.55907 3.58806 3.60678 3.60825 3.63635 Alpha virt. eigenvalues -- 3.65346 3.65834 3.69962 3.72952 3.73877 Alpha virt. eigenvalues -- 3.80025 3.81724 3.85886 3.90920 3.93766 Alpha virt. eigenvalues -- 4.18896 4.19725 4.21145 4.23246 4.23811 Alpha virt. eigenvalues -- 4.27775 4.31040 4.39712 4.41632 4.42274 Alpha virt. eigenvalues -- 4.46631 5.97177 6.40383 6.43802 6.49425 Alpha virt. eigenvalues -- 9.10147 9.10293 9.23256 9.27062 9.46474 Alpha virt. eigenvalues -- 11.54673 11.66565 11.74030 23.85236 23.89525 Alpha virt. eigenvalues -- 23.96551 23.99475 24.01476 24.04387 66.89336 Alpha virt. eigenvalues -- 141.47400 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.760901 0.239118 0.012852 -0.051807 0.041594 -0.024964 2 Si 0.239118 11.530354 0.298466 -0.064329 -0.042709 0.001746 3 C 0.012852 0.298466 5.730616 0.092528 -0.066518 0.012104 4 C -0.051807 -0.064329 0.092528 5.301823 0.124144 -0.032368 5 C 0.041594 -0.042709 -0.066518 0.124144 5.384279 0.399688 6 H -0.024964 0.001746 0.012104 -0.032368 0.399688 0.608567 7 H -0.081561 0.018643 -0.009617 -0.050069 0.463744 -0.040258 8 H -0.008077 0.014337 -0.069658 0.453203 -0.055059 -0.008795 9 H 0.018683 0.003673 -0.019772 0.396861 -0.042239 -0.000708 10 H -0.015117 -0.006770 0.400966 -0.056372 0.020249 -0.000147 11 H 0.000961 -0.034339 0.383401 -0.017822 0.013550 -0.000184 12 F 0.049149 0.290423 0.016983 -0.007962 -0.025431 -0.000070 13 C -0.029984 0.267396 -0.077454 0.071013 -0.017139 -0.001001 14 C 0.043097 -0.112785 -0.003647 0.004199 -0.016944 -0.000155 15 H -0.001439 -0.002843 -0.000624 -0.000456 -0.000470 0.000001 16 H 0.000498 0.007060 0.000727 0.000303 -0.000073 -0.000000 17 H -0.005009 0.000133 -0.001997 -0.000491 0.001963 0.000007 18 H -0.000464 -0.031351 -0.010925 0.001018 0.001532 0.000008 19 H -0.000891 0.001317 0.007434 -0.006263 -0.001766 0.000031 20 H 0.396385 -0.029347 -0.001191 0.014004 -0.015345 -0.001326 21 H 0.374008 -0.010625 -0.014221 0.013325 -0.035386 -0.012395 7 8 9 10 11 12 1 C -0.081561 -0.008077 0.018683 -0.015117 0.000961 0.049149 2 Si 0.018643 0.014337 0.003673 -0.006770 -0.034339 0.290423 3 C -0.009617 -0.069658 -0.019772 0.400966 0.383401 0.016983 4 C -0.050069 0.453203 0.396861 -0.056372 -0.017822 -0.007962 5 C 0.463744 -0.055059 -0.042239 0.020249 0.013550 -0.025431 6 H -0.040258 -0.008795 -0.000708 -0.000147 -0.000184 -0.000070 7 H 0.588150 0.008024 -0.007844 0.000817 -0.000247 -0.000652 8 H 0.008024 0.604620 -0.040292 0.007574 -0.010744 -0.000153 9 H -0.007844 -0.040292 0.604932 -0.011553 -0.000672 -0.000047 10 H 0.000817 0.007574 -0.011553 0.562665 -0.030013 -0.001494 11 H -0.000247 -0.010744 -0.000672 -0.030013 0.574847 0.000664 12 F -0.000652 -0.000153 -0.000047 -0.001494 0.000664 9.253171 13 C 0.000835 -0.001141 -0.001445 -0.001313 0.001532 -0.023305 14 C -0.000691 -0.000122 0.000351 -0.001730 0.002838 -0.020239 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003299 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000234 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000510 18 H 0.000003 0.000057 -0.000001 0.000029 0.001413 -0.003731 19 H 0.000001 0.000168 0.000021 0.000038 0.000431 0.002362 20 H -0.008416 -0.000141 -0.000175 0.000018 0.000006 -0.002593 21 H 0.007506 0.001022 -0.000134 -0.000138 -0.000178 0.000629 13 14 15 16 17 18 1 C -0.029984 0.043097 -0.001439 0.000498 -0.005009 -0.000464 2 Si 0.267396 -0.112785 -0.002843 0.007060 0.000133 -0.031351 3 C -0.077454 -0.003647 -0.000624 0.000727 -0.001997 -0.010925 4 C 0.071013 0.004199 -0.000456 0.000303 -0.000491 0.001018 5 C -0.017139 -0.016944 -0.000470 -0.000073 0.001963 0.001532 6 H -0.001001 -0.000155 0.000001 -0.000000 0.000007 0.000008 7 H 0.000835 -0.000691 0.000003 -0.000000 0.000006 0.000003 8 H -0.001141 -0.000122 0.000003 -0.000001 0.000010 0.000057 9 H -0.001445 0.000351 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001313 -0.001730 0.000006 0.000004 0.000001 0.000029 11 H 0.001532 0.002838 0.000005 -0.000015 0.000015 0.001413 12 F -0.023305 -0.020239 0.003299 -0.000234 -0.000510 -0.003731 13 C 5.538868 0.072485 -0.069457 -0.028664 -0.045725 0.413304 14 C 0.072485 5.339976 0.445020 0.396244 0.415574 -0.026794 15 H -0.069457 0.445020 0.548061 -0.031151 -0.031789 -0.005105 16 H -0.028664 0.396244 -0.031151 0.586818 -0.032734 -0.007430 17 H -0.045725 0.415574 -0.031789 -0.032734 0.577157 0.007486 18 H 0.413304 -0.026794 -0.005105 -0.007430 0.007486 0.572365 19 H 0.378095 -0.039811 0.007439 -0.007825 -0.005898 -0.035235 20 H -0.004202 0.001967 0.000073 0.000009 -0.000205 -0.000101 21 H 0.009806 -0.002900 0.000086 -0.000100 0.000593 -0.000047 19 20 21 1 C -0.000891 0.396385 0.374008 2 Si 0.001317 -0.029347 -0.010625 3 C 0.007434 -0.001191 -0.014221 4 C -0.006263 0.014004 0.013325 5 C -0.001766 -0.015345 -0.035386 6 H 0.000031 -0.001326 -0.012395 7 H 0.000001 -0.008416 0.007506 8 H 0.000168 -0.000141 0.001022 9 H 0.000021 -0.000175 -0.000134 10 H 0.000038 0.000018 -0.000138 11 H 0.000431 0.000006 -0.000178 12 F 0.002362 -0.002593 0.000629 13 C 0.378095 -0.004202 0.009806 14 C -0.039811 0.001967 -0.002900 15 H 0.007439 0.000073 0.000086 16 H -0.007825 0.000009 -0.000100 17 H -0.005898 -0.000205 0.000593 18 H -0.035235 -0.000101 -0.000047 19 H 0.579636 0.000101 -0.000065 20 H 0.000101 0.560690 -0.031755 21 H -0.000065 -0.031755 0.577876 Mulliken charges: 1 1 C -0.717932 2 Si 1.662433 3 C -0.680455 4 C -0.184482 5 C -0.131664 6 H 0.100219 7 H 0.111624 8 H 0.105166 9 H 0.100359 10 H 0.132278 11 H 0.114550 12 F -0.530261 13 C -0.452504 14 C -0.495934 15 H 0.139336 16 H 0.116564 17 H 0.121413 18 H 0.123969 19 H 0.120682 20 H 0.121544 21 H 0.123093 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473295 2 Si 1.662433 3 C -0.433627 4 C 0.021043 5 C 0.080180 12 F -0.530261 13 C -0.207853 14 C -0.118621 APT charges: 1 1 C -0.293711 2 Si 1.580205 3 C -0.290629 4 C 0.115225 5 C 0.120448 6 H -0.059437 7 H -0.039902 8 H -0.044745 9 H -0.054307 10 H -0.019815 11 H -0.002803 12 F -0.695676 13 C -0.277212 14 C 0.091117 15 H -0.007750 16 H -0.046717 17 H -0.015199 18 H -0.026108 19 H -0.013817 20 H -0.008561 21 H -0.010608 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.312880 2 Si 1.580205 3 C -0.313247 4 C 0.016173 5 C 0.021110 12 F -0.695676 13 C -0.317137 14 C 0.021452 Electronic spatial extent (au): = 1312.6904 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3836 Y= 0.5033 Z= -1.7658 Tot= 1.8757 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2896 YY= -57.9075 ZZ= -60.6561 XY= 0.3471 XZ= -1.9475 YZ= 1.3199 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3281 YY= 0.7103 ZZ= -2.0383 XY= 0.3471 XZ= -1.9475 YZ= 1.3199 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1452 YYY= -6.4691 ZZZ= 4.9932 XYY= 2.1149 XXY= -3.2834 XXZ= 4.4249 XZZ= -1.2289 YZZ= 2.0598 YYZ= 3.0972 XYZ= 2.4141 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.6411 YYYY= -363.4879 ZZZZ= -288.9404 XXXY= -7.3312 XXXZ= 3.9103 YYYX= -6.4471 YYYZ= -8.9097 ZZZX= 2.2650 ZZZY= -3.1494 XXYY= -256.2009 XXZZ= -242.0594 YYZZ= -107.1564 XXYZ= -5.0401 YYXZ= 1.6780 ZZXY= 1.3504 N-N= 4.849476833592D+02 E-N=-2.446245024631D+03 KE= 6.240404094563D+02 Exact polarizability: 108.070 0.793 88.539 -0.630 2.797 80.889 Approx polarizability: 132.841 -0.420 124.842 -0.201 0.438 122.083 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000698235 -0.000654060 -0.000113859 2 14 -0.000394905 0.000069938 -0.000160697 3 6 0.001118006 0.000418881 0.000218921 4 6 -0.000110538 -0.000653792 -0.000581624 5 6 -0.000092915 0.000525970 0.000804339 6 1 -0.000302686 -0.000269146 -0.000156637 7 1 0.000029522 0.000131231 0.000109862 8 1 0.000106670 -0.000292147 -0.000112932 9 1 -0.000252228 0.000539424 0.000102096 10 1 -0.000298247 0.000020358 -0.000158090 11 1 -0.000260310 -0.000001282 -0.000043751 12 9 0.000042008 -0.000025873 0.000070616 13 6 0.000343753 0.000130270 -0.000193989 14 6 -0.000054798 -0.000071903 0.000209709 15 1 0.000046697 0.000022471 0.000007276 16 1 -0.000042710 -0.000014873 -0.000033207 17 1 -0.000001869 -0.000005419 -0.000040811 18 1 -0.000017434 -0.000004365 0.000028041 19 1 -0.000155713 -0.000058128 0.000017585 20 1 -0.000285366 0.000094918 -0.000021909 21 1 -0.000115172 0.000097527 0.000049060 ------------------------------------------------------------------- Cartesian Forces: Max 0.001118006 RMS 0.000297098 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 33 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9294176019 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.19D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= -0.000171 0.000029 -0.000028 Rot= 1.000000 0.000009 -0.000001 0.000007 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) = -626.034846278 A.U. after 7 cycles NFock= 7 Conv=0.55D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51435289D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.47D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.37D-02 2.39D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.17D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.83D-07 4.54D-05. 38 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.40D-10 1.71D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.24D-13 5.07D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.24D-16 1.86D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 362 with 66 vectors. Isotropic polarizability for W= 0.000000 92.49 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. ********************************************************************** Alpha occ. eigenvalues -- -66.10936 -24.64784 -10.17197 -10.17102 -10.16598 Alpha occ. eigenvalues -- -10.16084 -10.15278 -10.15258 -5.27937 -3.64016 Alpha occ. eigenvalues -- -3.63668 -3.63595 -1.16472 -0.80759 -0.76045 Alpha occ. eigenvalues -- -0.71203 -0.65210 -0.62028 -0.56999 -0.51462 Alpha occ. eigenvalues -- -0.47202 -0.46731 -0.44927 -0.44085 -0.43056 Alpha occ. eigenvalues -- -0.41332 -0.40901 -0.39098 -0.37094 -0.36558 Alpha occ. eigenvalues -- -0.35567 -0.35476 -0.33940 -0.33076 -0.28832 Alpha occ. eigenvalues -- -0.28422 Alpha virt. eigenvalues -- -0.00748 0.00506 0.01397 0.01891 0.03322 Alpha virt. eigenvalues -- 0.03646 0.04072 0.05096 0.05547 0.05893 Alpha virt. eigenvalues -- 0.06266 0.07216 0.08217 0.08563 0.08831 Alpha virt. eigenvalues -- 0.09912 0.10345 0.10755 0.11360 0.11569 Alpha virt. eigenvalues -- 0.11920 0.12471 0.12822 0.13474 0.14441 Alpha virt. eigenvalues -- 0.14677 0.15243 0.15692 0.16229 0.16393 Alpha virt. eigenvalues -- 0.17199 0.18168 0.20097 0.20549 0.20817 Alpha virt. eigenvalues -- 0.21141 0.22848 0.22948 0.24367 0.24912 Alpha virt. eigenvalues -- 0.25713 0.26257 0.26754 0.28059 0.29516 Alpha virt. eigenvalues -- 0.30329 0.30515 0.30916 0.32892 0.33452 Alpha virt. eigenvalues -- 0.33968 0.35524 0.36194 0.36939 0.37662 Alpha virt. eigenvalues -- 0.39792 0.41172 0.42054 0.42240 0.43530 Alpha virt. eigenvalues -- 0.44430 0.46180 0.46719 0.47217 0.48896 Alpha virt. eigenvalues -- 0.51216 0.51351 0.52108 0.54715 0.55188 Alpha virt. eigenvalues -- 0.55735 0.57278 0.58143 0.60261 0.60985 Alpha virt. eigenvalues -- 0.62154 0.62999 0.63671 0.63880 0.65068 Alpha virt. eigenvalues -- 0.66330 0.67074 0.67325 0.70529 0.70852 Alpha virt. eigenvalues -- 0.71931 0.72286 0.73428 0.74234 0.75118 Alpha virt. eigenvalues -- 0.75424 0.76414 0.77447 0.80254 0.80942 Alpha virt. eigenvalues -- 0.83212 0.85844 0.86575 0.88219 0.89285 Alpha virt. eigenvalues -- 0.92254 0.94040 0.95582 0.97458 0.98469 Alpha virt. eigenvalues -- 1.03972 1.05378 1.06655 1.08513 1.09038 Alpha virt. eigenvalues -- 1.13107 1.14702 1.15559 1.18218 1.18948 Alpha virt. eigenvalues -- 1.23302 1.23887 1.25507 1.27061 1.28443 Alpha virt. eigenvalues -- 1.29347 1.31107 1.32942 1.35470 1.36883 Alpha virt. eigenvalues -- 1.38130 1.38556 1.39942 1.43551 1.44072 Alpha virt. eigenvalues -- 1.46139 1.47667 1.48687 1.51051 1.52497 Alpha virt. eigenvalues -- 1.57114 1.65099 1.68262 1.69478 1.72940 Alpha virt. eigenvalues -- 1.73784 1.77935 1.80001 1.80512 1.82480 Alpha virt. eigenvalues -- 1.84295 1.86693 1.87310 1.88354 1.89939 Alpha virt. eigenvalues -- 1.91724 1.93496 1.98005 1.99870 2.01954 Alpha virt. eigenvalues -- 2.02849 2.07567 2.09189 2.11984 2.14049 Alpha virt. eigenvalues -- 2.16161 2.18125 2.19679 2.21567 2.22912 Alpha virt. eigenvalues -- 2.23728 2.25696 2.27222 2.28591 2.30715 Alpha virt. eigenvalues -- 2.32569 2.33643 2.35012 2.37565 2.38665 Alpha virt. eigenvalues -- 2.39585 2.42708 2.43716 2.46478 2.47283 Alpha virt. eigenvalues -- 2.51766 2.56375 2.57188 2.60857 2.64454 Alpha virt. eigenvalues -- 2.70409 2.73776 2.75554 2.76768 2.78119 Alpha virt. eigenvalues -- 2.80004 2.80911 2.81528 2.83463 2.84804 Alpha virt. eigenvalues -- 2.87064 2.90087 2.91251 2.98186 3.03648 Alpha virt. eigenvalues -- 3.12041 3.20624 3.21871 3.23699 3.26816 Alpha virt. eigenvalues -- 3.27622 3.28695 3.29462 3.32941 3.35961 Alpha virt. eigenvalues -- 3.40629 3.41867 3.44015 3.44718 3.47394 Alpha virt. eigenvalues -- 3.49611 3.51128 3.52616 3.54709 3.55475 Alpha virt. eigenvalues -- 3.55934 3.58740 3.60688 3.60888 3.63571 Alpha virt. eigenvalues -- 3.65352 3.65892 3.69874 3.72944 3.74037 Alpha virt. eigenvalues -- 3.80150 3.81741 3.85847 3.90934 3.93726 Alpha virt. eigenvalues -- 4.18907 4.19699 4.21143 4.23229 4.23782 Alpha virt. eigenvalues -- 4.27830 4.31142 4.39626 4.41639 4.42134 Alpha virt. eigenvalues -- 4.46106 5.97278 6.40398 6.43811 6.49445 Alpha virt. eigenvalues -- 9.10156 9.10300 9.23284 9.27075 9.46458 Alpha virt. eigenvalues -- 11.54752 11.66555 11.74051 23.85129 23.89541 Alpha virt. eigenvalues -- 23.96499 23.99482 24.01468 24.04259 66.89353 Alpha virt. eigenvalues -- 141.47522 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.761340 0.238362 0.015488 -0.055636 0.042902 -0.023434 2 Si 0.238362 11.528216 0.296972 -0.062217 -0.042934 0.001732 3 C 0.015488 0.296972 5.728621 0.093059 -0.067459 0.012215 4 C -0.055636 -0.062217 0.093059 5.300440 0.126533 -0.032872 5 C 0.042902 -0.042934 -0.067459 0.126533 5.382076 0.398615 6 H -0.023434 0.001732 0.012215 -0.032872 0.398615 0.608714 7 H -0.081941 0.018600 -0.010015 -0.049005 0.463992 -0.040359 8 H -0.008394 0.014281 -0.070389 0.453590 -0.054038 -0.008742 9 H 0.018868 0.003663 -0.018001 0.395964 -0.043008 -0.000689 10 H -0.015370 -0.006413 0.400651 -0.056191 0.020168 -0.000147 11 H 0.000948 -0.034085 0.383993 -0.018689 0.013656 -0.000187 12 F 0.049337 0.290513 0.017621 -0.008414 -0.025309 -0.000069 13 C -0.030130 0.268580 -0.077359 0.071038 -0.017113 -0.000995 14 C 0.042964 -0.112708 -0.003814 0.004050 -0.016607 -0.000149 15 H -0.001453 -0.002860 -0.000618 -0.000460 -0.000465 0.000001 16 H 0.000500 0.007069 0.000730 0.000310 -0.000080 -0.000000 17 H -0.005033 0.000094 -0.002006 -0.000487 0.001962 0.000007 18 H -0.000530 -0.031506 -0.010916 0.001049 0.001524 0.000008 19 H -0.000905 0.001361 0.007559 -0.006402 -0.001772 0.000031 20 H 0.396532 -0.029246 -0.001377 0.014304 -0.015989 -0.001311 21 H 0.373994 -0.010372 -0.014365 0.013429 -0.035510 -0.012341 7 8 9 10 11 12 1 C -0.081941 -0.008394 0.018868 -0.015370 0.000948 0.049337 2 Si 0.018600 0.014281 0.003663 -0.006413 -0.034085 0.290513 3 C -0.010015 -0.070389 -0.018001 0.400651 0.383993 0.017621 4 C -0.049005 0.453590 0.395964 -0.056191 -0.018689 -0.008414 5 C 0.463992 -0.054038 -0.043008 0.020168 0.013656 -0.025309 6 H -0.040359 -0.008742 -0.000689 -0.000147 -0.000187 -0.000069 7 H 0.587876 0.007909 -0.007823 0.000811 -0.000244 -0.000650 8 H 0.007909 0.604624 -0.040370 0.007654 -0.010867 -0.000155 9 H -0.007823 -0.040370 0.604970 -0.011527 -0.000666 -0.000044 10 H 0.000811 0.007654 -0.011527 0.563417 -0.030166 -0.001599 11 H -0.000244 -0.010867 -0.000666 -0.030166 0.575393 0.000675 12 F -0.000650 -0.000155 -0.000044 -0.001599 0.000675 9.253231 13 C 0.000844 -0.001115 -0.001462 -0.001206 0.001402 -0.023699 14 C -0.000694 -0.000122 0.000344 -0.001699 0.002809 -0.020134 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003295 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000235 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000506 18 H 0.000003 0.000057 -0.000001 0.000029 0.001404 -0.003715 19 H 0.000000 0.000174 0.000022 0.000037 0.000435 0.002370 20 H -0.008485 -0.000138 -0.000182 0.000022 0.000008 -0.002607 21 H 0.007518 0.001003 -0.000134 -0.000135 -0.000175 0.000631 13 14 15 16 17 18 1 C -0.030130 0.042964 -0.001453 0.000500 -0.005033 -0.000530 2 Si 0.268580 -0.112708 -0.002860 0.007069 0.000094 -0.031506 3 C -0.077359 -0.003814 -0.000618 0.000730 -0.002006 -0.010916 4 C 0.071038 0.004050 -0.000460 0.000310 -0.000487 0.001049 5 C -0.017113 -0.016607 -0.000465 -0.000080 0.001962 0.001524 6 H -0.000995 -0.000149 0.000001 -0.000000 0.000007 0.000008 7 H 0.000844 -0.000694 0.000003 -0.000000 0.000006 0.000003 8 H -0.001115 -0.000122 0.000003 -0.000001 0.000010 0.000057 9 H -0.001462 0.000344 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001206 -0.001699 0.000006 0.000004 0.000001 0.000029 11 H 0.001402 0.002809 0.000005 -0.000015 0.000015 0.001404 12 F -0.023699 -0.020134 0.003295 -0.000235 -0.000506 -0.003715 13 C 5.536953 0.073095 -0.069196 -0.028880 -0.045855 0.413508 14 C 0.073095 5.338870 0.444901 0.396312 0.415705 -0.026743 15 H -0.069196 0.444901 0.547884 -0.031159 -0.031733 -0.005084 16 H -0.028880 0.396312 -0.031159 0.586986 -0.032768 -0.007446 17 H -0.045855 0.415705 -0.031733 -0.032768 0.577123 0.007490 18 H 0.413508 -0.026743 -0.005084 -0.007446 0.007490 0.572133 19 H 0.377703 -0.039453 0.007408 -0.007824 -0.005869 -0.035192 20 H -0.004144 0.001976 0.000072 0.000009 -0.000202 -0.000100 21 H 0.009838 -0.002929 0.000086 -0.000100 0.000594 -0.000046 19 20 21 1 C -0.000905 0.396532 0.373994 2 Si 0.001361 -0.029246 -0.010372 3 C 0.007559 -0.001377 -0.014365 4 C -0.006402 0.014304 0.013429 5 C -0.001772 -0.015989 -0.035510 6 H 0.000031 -0.001311 -0.012341 7 H 0.000000 -0.008485 0.007518 8 H 0.000174 -0.000138 0.001003 9 H 0.000022 -0.000182 -0.000134 10 H 0.000037 0.000022 -0.000135 11 H 0.000435 0.000008 -0.000175 12 F 0.002370 -0.002607 0.000631 13 C 0.377703 -0.004144 0.009838 14 C -0.039453 0.001976 -0.002929 15 H 0.007408 0.000072 0.000086 16 H -0.007824 0.000009 -0.000100 17 H -0.005869 -0.000202 0.000594 18 H -0.035192 -0.000100 -0.000046 19 H 0.579617 0.000100 -0.000068 20 H 0.000100 0.561425 -0.031876 21 H -0.000068 -0.031876 0.578086 Mulliken charges: 1 1 C -0.718409 2 Si 1.662898 3 C -0.680590 4 C -0.183395 5 C -0.131145 6 H 0.099973 7 H 0.111653 8 H 0.105028 9 H 0.100074 10 H 0.131654 11 H 0.114353 12 F -0.530537 13 C -0.451808 14 C -0.495975 15 H 0.139362 16 H 0.116590 17 H 0.121454 18 H 0.124073 19 H 0.120666 20 H 0.121211 21 H 0.122872 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.474326 2 Si 1.662898 3 C -0.434584 4 C 0.021707 5 C 0.080481 12 F -0.530537 13 C -0.207069 14 C -0.118570 APT charges: 1 1 C -0.294641 2 Si 1.582111 3 C -0.291754 4 C 0.115297 5 C 0.120474 6 H -0.059782 7 H -0.039950 8 H -0.044959 9 H -0.054652 10 H -0.019730 11 H -0.003023 12 F -0.695624 13 C -0.276416 14 C 0.091159 15 H -0.007524 16 H -0.046787 17 H -0.015141 18 H -0.026027 19 H -0.013856 20 H -0.008760 21 H -0.010415 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313815 2 Si 1.582111 3 C -0.314508 4 C 0.015686 5 C 0.020742 12 F -0.695624 13 C -0.316299 14 C 0.021706 Electronic spatial extent (au): = 1312.8164 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3918 Y= 0.5053 Z= -1.7680 Tot= 1.8801 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2587 YY= -57.9179 ZZ= -60.6569 XY= 0.3427 XZ= -1.9440 YZ= 1.3290 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3524 YY= 0.6933 ZZ= -2.0457 XY= 0.3427 XZ= -1.9440 YZ= 1.3290 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0347 YYY= -6.4659 ZZZ= 4.9927 XYY= 2.1261 XXY= -3.2574 XXZ= 4.4600 XZZ= -1.2399 YZZ= 2.0557 YYZ= 3.0937 XYZ= 2.3965 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.2220 YYYY= -363.2927 ZZZZ= -289.0146 XXXY= -7.4647 XXXZ= 4.0197 YYYX= -6.3019 YYYZ= -8.9244 ZZZX= 2.2733 ZZZY= -3.1394 XXYY= -256.2817 XXZZ= -242.1359 YYZZ= -107.1553 XXYZ= -5.0744 YYXZ= 1.6630 ZZXY= 1.3659 N-N= 4.849294176019D+02 E-N=-2.446207654356D+03 KE= 6.240383921096D+02 Exact polarizability: 108.083 0.765 88.482 -0.635 2.815 80.911 Approx polarizability: 132.856 -0.471 124.714 -0.218 0.485 122.122 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000696371 0.000658545 0.000116569 2 14 0.000396653 -0.000070026 0.000161161 3 6 -0.001117765 -0.000428011 -0.000218945 4 6 0.000098497 0.000647502 0.000574806 5 6 0.000087990 -0.000519136 -0.000801340 6 1 0.000305067 0.000262971 0.000158668 7 1 -0.000029906 -0.000132569 -0.000109868 8 1 -0.000107309 0.000291161 0.000113626 9 1 0.000262215 -0.000534988 -0.000103992 10 1 0.000300716 -0.000018061 0.000153207 11 1 0.000261257 0.000004298 0.000045265 12 9 -0.000042037 0.000024933 -0.000070962 13 6 -0.000343682 -0.000129344 0.000192618 14 6 0.000054878 0.000073386 -0.000208766 15 1 -0.000046913 -0.000021780 -0.000006650 16 1 0.000042669 0.000016772 0.000034217 17 1 0.000001391 0.000006397 0.000042205 18 1 0.000018058 0.000005699 -0.000028436 19 1 0.000156298 0.000059414 -0.000016448 20 1 0.000284042 -0.000098497 0.000019923 21 1 0.000114253 -0.000098666 -0.000046856 ------------------------------------------------------------------- Cartesian Forces: Max 0.001117765 RMS 0.000296581 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 33 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9387797687 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= -0.000024 0.000021 -0.000007 Rot= 1.000000 -0.000001 -0.000008 -0.000019 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) = -626.034846220 A.U. after 7 cycles NFock= 7 Conv=0.32D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51607132D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.48D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.89D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.37D-02 2.40D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.18D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.86D-07 4.52D-05. 39 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.41D-10 1.70D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.24D-13 5.05D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.24D-16 1.87D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 363 with 66 vectors. Isotropic polarizability for W= 0.000000 92.49 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. ********************************************************************** Alpha occ. eigenvalues -- -66.10933 -24.64795 -10.17201 -10.17095 -10.16595 Alpha occ. eigenvalues -- -10.16078 -10.15278 -10.15262 -5.27935 -3.64013 Alpha occ. eigenvalues -- -3.63666 -3.63593 -1.16486 -0.80771 -0.76039 Alpha occ. eigenvalues -- -0.71203 -0.65209 -0.62023 -0.57004 -0.51467 Alpha occ. eigenvalues -- -0.47206 -0.46750 -0.44921 -0.44095 -0.43053 Alpha occ. eigenvalues -- -0.41338 -0.40909 -0.39068 -0.37088 -0.36588 Alpha occ. eigenvalues -- -0.35553 -0.35475 -0.33988 -0.33065 -0.28839 Alpha occ. eigenvalues -- -0.28385 Alpha virt. eigenvalues -- -0.00747 0.00511 0.01397 0.01889 0.03329 Alpha virt. eigenvalues -- 0.03654 0.04070 0.05093 0.05548 0.05895 Alpha virt. eigenvalues -- 0.06268 0.07215 0.08216 0.08562 0.08833 Alpha virt. eigenvalues -- 0.09909 0.10345 0.10761 0.11361 0.11571 Alpha virt. eigenvalues -- 0.11921 0.12473 0.12827 0.13472 0.14429 Alpha virt. eigenvalues -- 0.14667 0.15234 0.15691 0.16237 0.16398 Alpha virt. eigenvalues -- 0.17203 0.18171 0.20070 0.20550 0.20824 Alpha virt. eigenvalues -- 0.21166 0.22846 0.22939 0.24358 0.24933 Alpha virt. eigenvalues -- 0.25700 0.26266 0.26766 0.28076 0.29510 Alpha virt. eigenvalues -- 0.30337 0.30521 0.30936 0.32893 0.33440 Alpha virt. eigenvalues -- 0.33979 0.35523 0.36190 0.36939 0.37660 Alpha virt. eigenvalues -- 0.39795 0.41176 0.42051 0.42231 0.43507 Alpha virt. eigenvalues -- 0.44438 0.46193 0.46724 0.47191 0.48893 Alpha virt. eigenvalues -- 0.51203 0.51348 0.52143 0.54709 0.55193 Alpha virt. eigenvalues -- 0.55730 0.57287 0.58174 0.60226 0.61009 Alpha virt. eigenvalues -- 0.62151 0.63002 0.63682 0.63872 0.65068 Alpha virt. eigenvalues -- 0.66345 0.67083 0.67315 0.70566 0.70842 Alpha virt. eigenvalues -- 0.71908 0.72287 0.73429 0.74244 0.75120 Alpha virt. eigenvalues -- 0.75441 0.76398 0.77441 0.80220 0.80925 Alpha virt. eigenvalues -- 0.83217 0.85852 0.86598 0.88192 0.89291 Alpha virt. eigenvalues -- 0.92241 0.94100 0.95510 0.97449 0.98531 Alpha virt. eigenvalues -- 1.04035 1.05333 1.06635 1.08519 1.09031 Alpha virt. eigenvalues -- 1.13117 1.14719 1.15530 1.18222 1.18971 Alpha virt. eigenvalues -- 1.23334 1.23892 1.25447 1.27063 1.28460 Alpha virt. eigenvalues -- 1.29354 1.31064 1.32915 1.35466 1.36902 Alpha virt. eigenvalues -- 1.38154 1.38561 1.39921 1.43563 1.44105 Alpha virt. eigenvalues -- 1.46135 1.47688 1.48684 1.51037 1.52503 Alpha virt. eigenvalues -- 1.57104 1.65101 1.68342 1.69475 1.72972 Alpha virt. eigenvalues -- 1.73779 1.77969 1.79990 1.80518 1.82450 Alpha virt. eigenvalues -- 1.84239 1.86697 1.87338 1.88314 1.89901 Alpha virt. eigenvalues -- 1.91706 1.93584 1.97946 1.99872 2.02086 Alpha virt. eigenvalues -- 2.02863 2.07579 2.09227 2.11984 2.14062 Alpha virt. eigenvalues -- 2.16140 2.18062 2.19682 2.21543 2.22907 Alpha virt. eigenvalues -- 2.23715 2.25747 2.27152 2.28581 2.30687 Alpha virt. eigenvalues -- 2.32593 2.33643 2.34996 2.37578 2.38673 Alpha virt. eigenvalues -- 2.39628 2.42669 2.43750 2.46497 2.47293 Alpha virt. eigenvalues -- 2.51777 2.56325 2.57201 2.60959 2.64484 Alpha virt. eigenvalues -- 2.70425 2.73869 2.75478 2.76764 2.78075 Alpha virt. eigenvalues -- 2.79966 2.80971 2.81556 2.83505 2.84794 Alpha virt. eigenvalues -- 2.87100 2.90064 2.91261 2.98249 3.03593 Alpha virt. eigenvalues -- 3.12051 3.20689 3.21804 3.23718 3.26787 Alpha virt. eigenvalues -- 3.27633 3.28650 3.29487 3.32962 3.35967 Alpha virt. eigenvalues -- 3.40601 3.41829 3.44029 3.44752 3.47424 Alpha virt. eigenvalues -- 3.49571 3.51090 3.52612 3.54737 3.55508 Alpha virt. eigenvalues -- 3.55900 3.58829 3.60660 3.60858 3.63584 Alpha virt. eigenvalues -- 3.65383 3.65866 3.69911 3.72948 3.74005 Alpha virt. eigenvalues -- 3.80065 3.81761 3.85879 3.90878 3.93758 Alpha virt. eigenvalues -- 4.18885 4.19727 4.21135 4.23248 4.23809 Alpha virt. eigenvalues -- 4.27824 4.31084 4.39642 4.41593 4.42203 Alpha virt. eigenvalues -- 4.46309 5.97248 6.40383 6.43803 6.49427 Alpha virt. eigenvalues -- 9.10146 9.10293 9.23277 9.27079 9.46467 Alpha virt. eigenvalues -- 11.54723 11.66576 11.74061 23.85174 23.89528 Alpha virt. eigenvalues -- 23.96519 23.99478 24.01469 24.04313 66.89335 Alpha virt. eigenvalues -- 141.47487 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.759282 0.238802 0.014000 -0.053618 0.043777 -0.023590 2 Si 0.238802 11.528697 0.298629 -0.063775 -0.043154 0.001737 3 C 0.014000 0.298629 5.731344 0.091854 -0.067896 0.012174 4 C -0.053618 -0.063775 0.091854 5.301696 0.126080 -0.032912 5 C 0.043777 -0.043154 -0.067896 0.126080 5.382203 0.398939 6 H -0.023590 0.001737 0.012174 -0.032912 0.398939 0.608591 7 H -0.082489 0.018711 -0.009682 -0.049554 0.464246 -0.040268 8 H -0.008447 0.014243 -0.069606 0.453307 -0.054359 -0.008795 9 H 0.018780 0.003659 -0.018972 0.396243 -0.042435 -0.000696 10 H -0.015266 -0.006681 0.400702 -0.055985 0.020228 -0.000146 11 H 0.000892 -0.034248 0.383489 -0.018165 0.013710 -0.000188 12 F 0.049280 0.290699 0.016974 -0.008138 -0.025285 -0.000069 13 C -0.030227 0.267919 -0.077845 0.071016 -0.016776 -0.001003 14 C 0.043150 -0.112827 -0.003507 0.004030 -0.016743 -0.000146 15 H -0.001462 -0.002829 -0.000624 -0.000453 -0.000467 0.000001 16 H 0.000498 0.007059 0.000728 0.000306 -0.000077 -0.000000 17 H -0.004965 0.000093 -0.002003 -0.000480 0.001930 0.000007 18 H -0.000464 -0.031425 -0.010912 0.001045 0.001489 0.000008 19 H -0.000902 0.001346 0.007426 -0.006254 -0.001780 0.000031 20 H 0.396696 -0.029280 -0.001201 0.014058 -0.015867 -0.001308 21 H 0.374399 -0.010260 -0.014297 0.013392 -0.036118 -0.012375 7 8 9 10 11 12 1 C -0.082489 -0.008447 0.018780 -0.015266 0.000892 0.049280 2 Si 0.018711 0.014243 0.003659 -0.006681 -0.034248 0.290699 3 C -0.009682 -0.069606 -0.018972 0.400702 0.383489 0.016974 4 C -0.049554 0.453307 0.396243 -0.055985 -0.018165 -0.008138 5 C 0.464246 -0.054359 -0.042435 0.020228 0.013710 -0.025285 6 H -0.040268 -0.008795 -0.000696 -0.000146 -0.000188 -0.000069 7 H 0.588173 0.007955 -0.007802 0.000805 -0.000245 -0.000661 8 H 0.007955 0.604366 -0.040385 0.007551 -0.010778 -0.000153 9 H -0.007802 -0.040385 0.604993 -0.011524 -0.000674 -0.000046 10 H 0.000805 0.007551 -0.011524 0.562750 -0.030079 -0.001504 11 H -0.000245 -0.010778 -0.000674 -0.030079 0.575148 0.000668 12 F -0.000661 -0.000153 -0.000046 -0.001504 0.000668 9.253089 13 C 0.000851 -0.001115 -0.001456 -0.001262 0.001533 -0.023417 14 C -0.000701 -0.000124 0.000350 -0.001734 0.002817 -0.020199 15 H 0.000004 0.000003 0.000000 0.000006 0.000005 0.003293 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000234 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000508 18 H 0.000003 0.000057 -0.000001 0.000029 0.001403 -0.003725 19 H 0.000000 0.000168 0.000022 0.000038 0.000434 0.002363 20 H -0.008497 -0.000140 -0.000177 0.000019 0.000007 -0.002610 21 H 0.007591 0.001018 -0.000134 -0.000136 -0.000175 0.000627 13 14 15 16 17 18 1 C -0.030227 0.043150 -0.001462 0.000498 -0.004965 -0.000464 2 Si 0.267919 -0.112827 -0.002829 0.007059 0.000093 -0.031425 3 C -0.077845 -0.003507 -0.000624 0.000728 -0.002003 -0.010912 4 C 0.071016 0.004030 -0.000453 0.000306 -0.000480 0.001045 5 C -0.016776 -0.016743 -0.000467 -0.000077 0.001930 0.001489 6 H -0.001003 -0.000146 0.000001 -0.000000 0.000007 0.000008 7 H 0.000851 -0.000701 0.000004 -0.000000 0.000006 0.000003 8 H -0.001115 -0.000124 0.000003 -0.000001 0.000010 0.000057 9 H -0.001456 0.000350 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001262 -0.001734 0.000006 0.000004 0.000001 0.000029 11 H 0.001533 0.002817 0.000005 -0.000015 0.000015 0.001403 12 F -0.023417 -0.020199 0.003293 -0.000234 -0.000508 -0.003725 13 C 5.538102 0.072470 -0.069323 -0.028738 -0.045842 0.413444 14 C 0.072470 5.339637 0.444932 0.396285 0.415718 -0.026797 15 H -0.069323 0.444932 0.548062 -0.031157 -0.031778 -0.005105 16 H -0.028738 0.396285 -0.031157 0.586867 -0.032735 -0.007433 17 H -0.045842 0.415718 -0.031778 -0.032735 0.577089 0.007490 18 H 0.413444 -0.026797 -0.005105 -0.007433 0.007490 0.572309 19 H 0.378017 -0.039698 0.007429 -0.007819 -0.005890 -0.035232 20 H -0.004189 0.001984 0.000073 0.000009 -0.000204 -0.000100 21 H 0.009739 -0.002893 0.000086 -0.000099 0.000584 -0.000045 19 20 21 1 C -0.000902 0.396696 0.374399 2 Si 0.001346 -0.029280 -0.010260 3 C 0.007426 -0.001201 -0.014297 4 C -0.006254 0.014058 0.013392 5 C -0.001780 -0.015867 -0.036118 6 H 0.000031 -0.001308 -0.012375 7 H 0.000000 -0.008497 0.007591 8 H 0.000168 -0.000140 0.001018 9 H 0.000022 -0.000177 -0.000134 10 H 0.000038 0.000019 -0.000136 11 H 0.000434 0.000007 -0.000175 12 F 0.002363 -0.002610 0.000627 13 C 0.378017 -0.004189 0.009739 14 C -0.039698 0.001984 -0.002893 15 H 0.007429 0.000073 0.000086 16 H -0.007819 0.000009 -0.000099 17 H -0.005890 -0.000204 0.000584 18 H -0.035232 -0.000100 -0.000045 19 H 0.579648 0.000101 -0.000065 20 H 0.000101 0.561171 -0.031866 21 H -0.000065 -0.031866 0.578228 Mulliken charges: 1 1 C -0.718125 2 Si 1.662887 3 C -0.680773 4 C -0.183692 5 C -0.131644 6 H 0.100009 7 H 0.111555 8 H 0.105225 9 H 0.100255 10 H 0.132182 11 H 0.114447 12 F -0.530444 13 C -0.451898 14 C -0.496004 15 H 0.139304 16 H 0.116554 17 H 0.121463 18 H 0.123962 19 H 0.120616 20 H 0.121323 21 H 0.122798 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.474004 2 Si 1.662887 3 C -0.434144 4 C 0.021788 5 C 0.079921 12 F -0.530444 13 C -0.207320 14 C -0.118683 APT charges: 1 1 C -0.294573 2 Si 1.581522 3 C -0.290949 4 C 0.115119 5 C 0.120564 6 H -0.059645 7 H -0.040129 8 H -0.044720 9 H -0.054500 10 H -0.019665 11 H -0.002947 12 F -0.695504 13 C -0.276910 14 C 0.091091 15 H -0.007726 16 H -0.046742 17 H -0.015192 18 H -0.026063 19 H -0.013819 20 H -0.008655 21 H -0.010557 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313784 2 Si 1.581522 3 C -0.313561 4 C 0.015899 5 C 0.020790 12 F -0.695504 13 C -0.316792 14 C 0.021431 Electronic spatial extent (au): = 1312.7770 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3886 Y= 0.5054 Z= -1.7664 Tot= 1.8780 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2817 YY= -57.9101 ZZ= -60.6488 XY= 0.3358 XZ= -1.9293 YZ= 1.3184 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3318 YY= 0.7034 ZZ= -2.0353 XY= 0.3358 XZ= -1.9293 YZ= 1.3184 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1163 YYY= -6.4700 ZZZ= 4.9918 XYY= 2.1067 XXY= -3.2570 XXZ= 4.3754 XZZ= -1.2441 YZZ= 2.0635 YYZ= 3.1081 XYZ= 2.4202 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.5259 YYYY= -363.3798 ZZZZ= -288.9840 XXXY= -7.4663 XXXZ= 4.0485 YYYX= -6.3473 YYYZ= -8.9309 ZZZX= 2.2422 ZZZY= -3.1457 XXYY= -256.2342 XXZZ= -242.0703 YYZZ= -107.1436 XXYZ= -5.0779 YYXZ= 1.6823 ZZXY= 1.3421 N-N= 4.849387797687D+02 E-N=-2.446226407781D+03 KE= 6.240392946572D+02 Exact polarizability: 108.069 0.786 88.503 -0.605 2.800 80.910 Approx polarizability: 132.828 -0.434 124.758 -0.143 0.449 122.127 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000512256 0.000787347 -0.000574451 2 14 0.000033697 -0.000191389 -0.000259472 3 6 0.000412499 0.000248811 -0.000422027 4 6 -0.000054350 -0.000239040 0.000694759 5 6 -0.000276965 -0.000516220 0.000441298 6 1 0.000382553 0.000313014 0.000158904 7 1 -0.000387105 -0.000229795 -0.000135559 8 1 0.000226351 -0.000293131 0.000006987 9 1 -0.000112379 0.000237847 0.000032156 10 1 -0.000329962 0.000122218 -0.000112492 11 1 0.000122127 -0.000097664 0.000080439 12 9 -0.000010258 0.000021358 0.000014690 13 6 0.000256274 0.000095030 -0.000074320 14 6 -0.000070104 -0.000007251 0.000107857 15 1 0.000023097 0.000008898 0.000001384 16 1 -0.000028315 -0.000013336 -0.000019461 17 1 0.000013648 0.000005785 -0.000016381 18 1 -0.000066050 -0.000022242 0.000019400 19 1 -0.000095455 -0.000030311 0.000016009 20 1 -0.000045497 -0.000083667 0.000052395 21 1 0.000518450 -0.000116263 -0.000012115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000787347 RMS 0.000254596 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 34 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9382963543 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= 0.000024 -0.000021 0.000007 Rot= 1.000000 0.000001 0.000008 0.000019 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) = -626.034846210 A.U. after 7 cycles NFock= 7 Conv=0.37D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51689312D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.46D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.42D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.37D-02 2.39D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.19D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.88D-07 4.61D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.43D-10 1.70D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.27D-13 4.94D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.29D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.50 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. ********************************************************************** Alpha occ. eigenvalues -- -66.10927 -24.64779 -10.17193 -10.17105 -10.16601 Alpha occ. eigenvalues -- -10.16085 -10.15282 -10.15259 -5.27927 -3.64006 Alpha occ. eigenvalues -- -3.63658 -3.63586 -1.16469 -0.80777 -0.76048 Alpha occ. eigenvalues -- -0.71203 -0.65211 -0.62031 -0.57009 -0.51453 Alpha occ. eigenvalues -- -0.47207 -0.46753 -0.44928 -0.44086 -0.43052 Alpha occ. eigenvalues -- -0.41322 -0.40899 -0.39106 -0.37114 -0.36540 Alpha occ. eigenvalues -- -0.35574 -0.35471 -0.34028 -0.33071 -0.28819 Alpha occ. eigenvalues -- -0.28357 Alpha virt. eigenvalues -- -0.00750 0.00507 0.01397 0.01891 0.03322 Alpha virt. eigenvalues -- 0.03660 0.04075 0.05094 0.05547 0.05893 Alpha virt. eigenvalues -- 0.06264 0.07221 0.08214 0.08565 0.08832 Alpha virt. eigenvalues -- 0.09915 0.10348 0.10761 0.11364 0.11568 Alpha virt. eigenvalues -- 0.11925 0.12464 0.12819 0.13473 0.14447 Alpha virt. eigenvalues -- 0.14677 0.15245 0.15681 0.16226 0.16391 Alpha virt. eigenvalues -- 0.17192 0.18165 0.20090 0.20544 0.20787 Alpha virt. eigenvalues -- 0.21155 0.22864 0.22944 0.24344 0.24928 Alpha virt. eigenvalues -- 0.25717 0.26257 0.26752 0.28085 0.29538 Alpha virt. eigenvalues -- 0.30305 0.30506 0.30921 0.32904 0.33466 Alpha virt. eigenvalues -- 0.33959 0.35530 0.36193 0.36945 0.37656 Alpha virt. eigenvalues -- 0.39798 0.41178 0.42070 0.42238 0.43495 Alpha virt. eigenvalues -- 0.44414 0.46184 0.46695 0.47239 0.48913 Alpha virt. eigenvalues -- 0.51199 0.51344 0.52121 0.54732 0.55186 Alpha virt. eigenvalues -- 0.55720 0.57304 0.58127 0.60253 0.60974 Alpha virt. eigenvalues -- 0.62155 0.62992 0.63679 0.63852 0.65079 Alpha virt. eigenvalues -- 0.66342 0.67069 0.67326 0.70532 0.70852 Alpha virt. eigenvalues -- 0.71893 0.72308 0.73401 0.74241 0.75114 Alpha virt. eigenvalues -- 0.75444 0.76415 0.77450 0.80307 0.80940 Alpha virt. eigenvalues -- 0.83225 0.85833 0.86575 0.88265 0.89255 Alpha virt. eigenvalues -- 0.92242 0.94043 0.95559 0.97479 0.98317 Alpha virt. eigenvalues -- 1.03985 1.05345 1.06700 1.08606 1.09054 Alpha virt. eigenvalues -- 1.13131 1.14718 1.15524 1.18233 1.18928 Alpha virt. eigenvalues -- 1.23301 1.23891 1.25445 1.27059 1.28423 Alpha virt. eigenvalues -- 1.29381 1.31089 1.32977 1.35486 1.36850 Alpha virt. eigenvalues -- 1.38122 1.38588 1.39994 1.43550 1.44059 Alpha virt. eigenvalues -- 1.46131 1.47681 1.48670 1.51033 1.52514 Alpha virt. eigenvalues -- 1.57145 1.65119 1.68242 1.69490 1.72956 Alpha virt. eigenvalues -- 1.73784 1.77931 1.80059 1.80560 1.82402 Alpha virt. eigenvalues -- 1.84340 1.86692 1.87214 1.88431 1.89852 Alpha virt. eigenvalues -- 1.91658 1.93544 1.98103 1.99896 2.02044 Alpha virt. eigenvalues -- 2.02956 2.07627 2.09188 2.12021 2.14101 Alpha virt. eigenvalues -- 2.16157 2.18145 2.19684 2.21553 2.22791 Alpha virt. eigenvalues -- 2.23677 2.25756 2.27143 2.28575 2.30697 Alpha virt. eigenvalues -- 2.32567 2.33645 2.35019 2.37582 2.38594 Alpha virt. eigenvalues -- 2.39576 2.42719 2.43648 2.46515 2.47304 Alpha virt. eigenvalues -- 2.51842 2.56501 2.57186 2.60837 2.64452 Alpha virt. eigenvalues -- 2.70402 2.73720 2.75608 2.76792 2.78142 Alpha virt. eigenvalues -- 2.80058 2.80922 2.81532 2.83461 2.84872 Alpha virt. eigenvalues -- 2.87125 2.90178 2.91159 2.98196 3.03608 Alpha virt. eigenvalues -- 3.12010 3.20582 3.21822 3.23695 3.26768 Alpha virt. eigenvalues -- 3.27639 3.28694 3.29435 3.32865 3.35975 Alpha virt. eigenvalues -- 3.40583 3.41939 3.44005 3.44712 3.47394 Alpha virt. eigenvalues -- 3.49562 3.51064 3.52592 3.54696 3.55453 Alpha virt. eigenvalues -- 3.55941 3.58724 3.60697 3.60855 3.63623 Alpha virt. eigenvalues -- 3.65315 3.65858 3.69927 3.72946 3.73911 Alpha virt. eigenvalues -- 3.80103 3.81711 3.85854 3.90976 3.93735 Alpha virt. eigenvalues -- 4.18918 4.19698 4.21152 4.23227 4.23784 Alpha virt. eigenvalues -- 4.27783 4.31099 4.39699 4.41676 4.42216 Alpha virt. eigenvalues -- 4.46419 5.97208 6.40398 6.43810 6.49443 Alpha virt. eigenvalues -- 9.10157 9.10300 9.23264 9.27058 9.46465 Alpha virt. eigenvalues -- 11.54702 11.66544 11.74019 23.85191 23.89538 Alpha virt. eigenvalues -- 23.96531 23.99478 24.01475 24.04333 66.89353 Alpha virt. eigenvalues -- 141.47435 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.762983 0.238672 0.014341 -0.053820 0.040703 -0.024818 2 Si 0.238672 11.529866 0.296810 -0.062769 -0.042494 0.001742 3 C 0.014341 0.296810 5.727884 0.093741 -0.066083 0.012143 4 C -0.053820 -0.062769 0.093741 5.300526 0.124619 -0.032324 5 C 0.040703 -0.042494 -0.066083 0.124619 5.384167 0.399368 6 H -0.024818 0.001742 0.012143 -0.032324 0.399368 0.608690 7 H -0.081009 0.018534 -0.009948 -0.049523 0.463475 -0.040347 8 H -0.008023 0.014379 -0.070442 0.453482 -0.054739 -0.008743 9 H 0.018770 0.003677 -0.018795 0.396590 -0.042812 -0.000702 10 H -0.015222 -0.006499 0.400911 -0.056581 0.020190 -0.000148 11 H 0.001017 -0.034178 0.383904 -0.018338 0.013493 -0.000183 12 F 0.049206 0.290238 0.017631 -0.008238 -0.025456 -0.000070 13 C -0.029876 0.268062 -0.076969 0.071030 -0.017473 -0.000993 14 C 0.042907 -0.112667 -0.003954 0.004219 -0.016806 -0.000157 15 H -0.001430 -0.002874 -0.000618 -0.000462 -0.000468 0.000001 16 H 0.000500 0.007070 0.000730 0.000308 -0.000076 -0.000000 17 H -0.005078 0.000135 -0.002000 -0.000499 0.001995 0.000007 18 H -0.000531 -0.031432 -0.010929 0.001022 0.001567 0.000008 19 H -0.000894 0.001331 0.007567 -0.006412 -0.001757 0.000031 20 H 0.396226 -0.029312 -0.001366 0.014246 -0.015466 -0.001329 21 H 0.373598 -0.010738 -0.014290 0.013362 -0.034782 -0.012361 7 8 9 10 11 12 1 C -0.081009 -0.008023 0.018770 -0.015222 0.001017 0.049206 2 Si 0.018534 0.014379 0.003677 -0.006499 -0.034178 0.290238 3 C -0.009948 -0.070442 -0.018795 0.400911 0.383904 0.017631 4 C -0.049523 0.453482 0.396590 -0.056581 -0.018338 -0.008238 5 C 0.463475 -0.054739 -0.042812 0.020190 0.013493 -0.025456 6 H -0.040347 -0.008743 -0.000702 -0.000148 -0.000183 -0.000070 7 H 0.587861 0.007978 -0.007866 0.000823 -0.000247 -0.000641 8 H 0.007978 0.604879 -0.040277 0.007677 -0.010833 -0.000156 9 H -0.007866 -0.040277 0.604904 -0.011556 -0.000665 -0.000045 10 H 0.000823 0.007677 -0.011556 0.563337 -0.030099 -0.001589 11 H -0.000247 -0.010833 -0.000665 -0.030099 0.575093 0.000670 12 F -0.000641 -0.000156 -0.000045 -0.001589 0.000670 9.253312 13 C 0.000828 -0.001142 -0.001450 -0.001256 0.001402 -0.023585 14 C -0.000684 -0.000119 0.000346 -0.001695 0.002829 -0.020174 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003302 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000235 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000508 18 H 0.000003 0.000057 -0.000001 0.000029 0.001414 -0.003721 19 H 0.000001 0.000173 0.000022 0.000037 0.000432 0.002369 20 H -0.008404 -0.000139 -0.000180 0.000021 0.000007 -0.002591 21 H 0.007434 0.001006 -0.000133 -0.000136 -0.000178 0.000633 13 14 15 16 17 18 1 C -0.029876 0.042907 -0.001430 0.000500 -0.005078 -0.000531 2 Si 0.268062 -0.112667 -0.002874 0.007070 0.000135 -0.031432 3 C -0.076969 -0.003954 -0.000618 0.000730 -0.002000 -0.010929 4 C 0.071030 0.004219 -0.000462 0.000308 -0.000499 0.001022 5 C -0.017473 -0.016806 -0.000468 -0.000076 0.001995 0.001567 6 H -0.000993 -0.000157 0.000001 -0.000000 0.000007 0.000008 7 H 0.000828 -0.000684 0.000003 -0.000000 0.000006 0.000003 8 H -0.001142 -0.000119 0.000003 -0.000001 0.000010 0.000057 9 H -0.001450 0.000346 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001256 -0.001695 0.000006 0.000004 0.000001 0.000029 11 H 0.001402 0.002829 0.000005 -0.000015 0.000015 0.001414 12 F -0.023585 -0.020174 0.003302 -0.000235 -0.000508 -0.003721 13 C 5.537711 0.073111 -0.069329 -0.028805 -0.045740 0.413368 14 C 0.073111 5.339208 0.444989 0.396271 0.415561 -0.026739 15 H -0.069329 0.444989 0.547883 -0.031154 -0.031744 -0.005084 16 H -0.028805 0.396271 -0.031154 0.586937 -0.032768 -0.007443 17 H -0.045740 0.415561 -0.031744 -0.032768 0.577192 0.007487 18 H 0.413368 -0.026739 -0.005084 -0.007443 0.007487 0.572188 19 H 0.377781 -0.039566 0.007418 -0.007830 -0.005877 -0.035196 20 H -0.004158 0.001959 0.000073 0.000009 -0.000202 -0.000100 21 H 0.009904 -0.002936 0.000086 -0.000101 0.000603 -0.000047 19 20 21 1 C -0.000894 0.396226 0.373598 2 Si 0.001331 -0.029312 -0.010738 3 C 0.007567 -0.001366 -0.014290 4 C -0.006412 0.014246 0.013362 5 C -0.001757 -0.015466 -0.034782 6 H 0.000031 -0.001329 -0.012361 7 H 0.000001 -0.008404 0.007434 8 H 0.000173 -0.000139 0.001006 9 H 0.000022 -0.000180 -0.000133 10 H 0.000037 0.000021 -0.000136 11 H 0.000432 0.000007 -0.000178 12 F 0.002369 -0.002591 0.000633 13 C 0.377781 -0.004158 0.009904 14 C -0.039566 0.001959 -0.002936 15 H 0.007418 0.000073 0.000086 16 H -0.007830 0.000009 -0.000101 17 H -0.005877 -0.000202 0.000603 18 H -0.035196 -0.000100 -0.000047 19 H 0.579604 0.000100 -0.000068 20 H 0.000100 0.560940 -0.031764 21 H -0.000068 -0.031764 0.577736 Mulliken charges: 1 1 C -0.718222 2 Si 1.662449 3 C -0.680268 4 C -0.184180 5 C -0.131165 6 H 0.100185 7 H 0.111722 8 H 0.104970 9 H 0.100172 10 H 0.131747 11 H 0.114453 12 F -0.530353 13 C -0.452420 14 C -0.495902 15 H 0.139394 16 H 0.116600 17 H 0.121403 18 H 0.124080 19 H 0.120733 20 H 0.121431 21 H 0.123173 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473619 2 Si 1.662449 3 C -0.434068 4 C 0.020962 5 C 0.080742 12 F -0.530353 13 C -0.207607 14 C -0.118506 APT charges: 1 1 C -0.293779 2 Si 1.580794 3 C -0.291430 4 C 0.115408 5 C 0.120354 6 H -0.059573 7 H -0.039722 8 H -0.044984 9 H -0.054462 10 H -0.019882 11 H -0.002882 12 F -0.695795 13 C -0.276719 14 C 0.091185 15 H -0.007548 16 H -0.046762 17 H -0.015148 18 H -0.026071 19 H -0.013854 20 H -0.008669 21 H -0.010460 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.312908 2 Si 1.580794 3 C -0.314195 4 C 0.015962 5 C 0.021058 12 F -0.695795 13 C -0.316644 14 C 0.021727 Electronic spatial extent (au): = 1312.7297 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3869 Y= 0.5032 Z= -1.7673 Tot= 1.8779 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2664 YY= -57.9153 ZZ= -60.6642 XY= 0.3542 XZ= -1.9621 YZ= 1.3307 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3489 YY= 0.7000 ZZ= -2.0489 XY= 0.3542 XZ= -1.9621 YZ= 1.3307 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0624 YYY= -6.4654 ZZZ= 4.9940 XYY= 2.1344 XXY= -3.2843 XXZ= 4.5089 XZZ= -1.2246 YZZ= 2.0518 YYZ= 3.0830 XYZ= 2.3904 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.3311 YYYY= -363.4009 ZZZZ= -288.9712 XXXY= -7.3274 XXXZ= 3.8834 YYYX= -6.4014 YYYZ= -8.9025 ZZZX= 2.2965 ZZZY= -3.1427 XXYY= -256.2487 XXZZ= -242.1250 YYZZ= -107.1682 XXYZ= -5.0366 YYXZ= 1.6587 ZZXY= 1.3744 N-N= 4.849382963543D+02 E-N=-2.446226221189D+03 KE= 6.240395003657D+02 Exact polarizability: 108.083 0.772 88.518 -0.661 2.811 80.890 Approx polarizability: 132.869 -0.457 124.797 -0.276 0.473 122.078 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000517430 -0.000779974 0.000568049 2 14 -0.000033080 0.000190386 0.000259211 3 6 -0.000411754 -0.000253392 0.000424076 4 6 0.000052628 0.000239571 -0.000699992 5 6 0.000267125 0.000518883 -0.000437551 6 1 -0.000379405 -0.000319962 -0.000155485 7 1 0.000386741 0.000229878 0.000131359 8 1 -0.000227128 0.000292597 -0.000004861 9 1 0.000114592 -0.000237954 -0.000033725 10 1 0.000332133 -0.000121549 0.000108259 11 1 -0.000121332 0.000098422 -0.000081071 12 9 0.000010216 -0.000022287 -0.000015096 13 6 -0.000256075 -0.000094342 0.000073762 14 6 0.000070050 0.000008569 -0.000106976 15 1 -0.000023316 -0.000008228 -0.000000698 16 1 0.000028296 0.000015236 0.000020406 17 1 -0.000014143 -0.000004724 0.000017761 18 1 0.000066663 0.000023686 -0.000019794 19 1 0.000095903 0.000031763 -0.000015462 20 1 0.000044567 0.000081913 -0.000052248 21 1 -0.000520108 0.000111507 0.000020074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000779974 RMS 0.000254345 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 34 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9376918933 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= -0.000027 -0.000163 -0.000072 Rot= 1.000000 0.000023 0.000024 -0.000040 Ang= 0.01 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) = -626.034845205 A.U. after 7 cycles NFock= 7 Conv=0.32D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51884613D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.48D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.36D-02 2.38D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.24D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.87D-07 4.51D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.41D-10 1.71D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.26D-13 4.92D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.27D-16 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.49 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. ********************************************************************** Alpha occ. eigenvalues -- -66.10930 -24.64784 -10.17191 -10.17106 -10.16600 Alpha occ. eigenvalues -- -10.16083 -10.15292 -10.15249 -5.27931 -3.64010 Alpha occ. eigenvalues -- -3.63662 -3.63590 -1.16474 -0.80774 -0.76045 Alpha occ. eigenvalues -- -0.71203 -0.65210 -0.62028 -0.57006 -0.51458 Alpha occ. eigenvalues -- -0.47209 -0.46749 -0.44926 -0.44091 -0.43047 Alpha occ. eigenvalues -- -0.41332 -0.40901 -0.39092 -0.37103 -0.36556 Alpha occ. eigenvalues -- -0.35559 -0.35475 -0.34010 -0.33068 -0.28834 Alpha occ. eigenvalues -- -0.28370 Alpha virt. eigenvalues -- -0.00749 0.00507 0.01398 0.01891 0.03326 Alpha virt. eigenvalues -- 0.03656 0.04070 0.05094 0.05547 0.05896 Alpha virt. eigenvalues -- 0.06265 0.07218 0.08212 0.08564 0.08834 Alpha virt. eigenvalues -- 0.09909 0.10348 0.10762 0.11361 0.11572 Alpha virt. eigenvalues -- 0.11923 0.12464 0.12821 0.13473 0.14441 Alpha virt. eigenvalues -- 0.14677 0.15240 0.15684 0.16228 0.16389 Alpha virt. eigenvalues -- 0.17200 0.18171 0.20074 0.20544 0.20810 Alpha virt. eigenvalues -- 0.21159 0.22862 0.22942 0.24352 0.24933 Alpha virt. eigenvalues -- 0.25705 0.26263 0.26763 0.28083 0.29515 Alpha virt. eigenvalues -- 0.30316 0.30526 0.30924 0.32904 0.33441 Alpha virt. eigenvalues -- 0.33961 0.35529 0.36192 0.36942 0.37652 Alpha virt. eigenvalues -- 0.39798 0.41179 0.42062 0.42235 0.43498 Alpha virt. eigenvalues -- 0.44432 0.46198 0.46701 0.47225 0.48883 Alpha virt. eigenvalues -- 0.51209 0.51344 0.52140 0.54719 0.55190 Alpha virt. eigenvalues -- 0.55724 0.57287 0.58146 0.60235 0.60997 Alpha virt. eigenvalues -- 0.62141 0.62998 0.63677 0.63852 0.65076 Alpha virt. eigenvalues -- 0.66349 0.67067 0.67344 0.70555 0.70832 Alpha virt. eigenvalues -- 0.71893 0.72286 0.73447 0.74248 0.75128 Alpha virt. eigenvalues -- 0.75432 0.76407 0.77425 0.80262 0.80937 Alpha virt. eigenvalues -- 0.83227 0.85866 0.86580 0.88227 0.89256 Alpha virt. eigenvalues -- 0.92224 0.94078 0.95575 0.97461 0.98387 Alpha virt. eigenvalues -- 1.04009 1.05373 1.06717 1.08476 1.09024 Alpha virt. eigenvalues -- 1.13113 1.14736 1.15523 1.18229 1.18948 Alpha virt. eigenvalues -- 1.23325 1.23887 1.25431 1.27061 1.28466 Alpha virt. eigenvalues -- 1.29383 1.31064 1.32920 1.35441 1.36915 Alpha virt. eigenvalues -- 1.38181 1.38599 1.39912 1.43560 1.44115 Alpha virt. eigenvalues -- 1.46118 1.47690 1.48669 1.51011 1.52512 Alpha virt. eigenvalues -- 1.57136 1.65113 1.68271 1.69493 1.72972 Alpha virt. eigenvalues -- 1.73791 1.77964 1.80039 1.80520 1.82448 Alpha virt. eigenvalues -- 1.84298 1.86722 1.87261 1.88404 1.89887 Alpha virt. eigenvalues -- 1.91632 1.93556 1.97986 1.99883 2.02154 Alpha virt. eigenvalues -- 2.02874 2.07541 2.09153 2.11972 2.14091 Alpha virt. eigenvalues -- 2.16138 2.18133 2.19720 2.21523 2.22885 Alpha virt. eigenvalues -- 2.23727 2.25752 2.27141 2.28564 2.30676 Alpha virt. eigenvalues -- 2.32582 2.33637 2.35026 2.37583 2.38621 Alpha virt. eigenvalues -- 2.39557 2.42734 2.43702 2.46496 2.47300 Alpha virt. eigenvalues -- 2.51894 2.56383 2.57154 2.60908 2.64470 Alpha virt. eigenvalues -- 2.70415 2.73770 2.75554 2.76773 2.78106 Alpha virt. eigenvalues -- 2.80005 2.80944 2.81563 2.83435 2.84852 Alpha virt. eigenvalues -- 2.87105 2.90161 2.91121 2.98235 3.03584 Alpha virt. eigenvalues -- 3.12028 3.20616 3.21814 3.23703 3.26801 Alpha virt. eigenvalues -- 3.27630 3.28683 3.29476 3.32902 3.35958 Alpha virt. eigenvalues -- 3.40601 3.41869 3.44020 3.44740 3.47413 Alpha virt. eigenvalues -- 3.49583 3.51085 3.52575 3.54709 3.55490 Alpha virt. eigenvalues -- 3.55944 3.58718 3.60722 3.60851 3.63540 Alpha virt. eigenvalues -- 3.65431 3.65870 3.69938 3.72933 3.73938 Alpha virt. eigenvalues -- 3.80099 3.81734 3.85859 3.90924 3.93743 Alpha virt. eigenvalues -- 4.18911 4.19699 4.21155 4.23232 4.23795 Alpha virt. eigenvalues -- 4.27790 4.31096 4.39682 4.41632 4.42170 Alpha virt. eigenvalues -- 4.46385 5.97225 6.40393 6.43807 6.49438 Alpha virt. eigenvalues -- 9.10154 9.10300 9.23269 9.27068 9.46464 Alpha virt. eigenvalues -- 11.54721 11.66561 11.74039 23.85183 23.89526 Alpha virt. eigenvalues -- 23.96523 23.99477 24.01472 24.04325 66.89345 Alpha virt. eigenvalues -- 141.47461 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.762042 0.238355 0.013938 -0.053218 0.040646 -0.023642 2 Si 0.238355 11.529384 0.297766 -0.063895 -0.041863 0.001697 3 C 0.013938 0.297766 5.728776 0.094381 -0.067014 0.012299 4 C -0.053218 -0.063895 0.094381 5.300105 0.125378 -0.033202 5 C 0.040646 -0.041863 -0.067014 0.125378 5.383533 0.398906 6 H -0.023642 0.001697 0.012299 -0.033202 0.398906 0.608857 7 H -0.081278 0.018578 -0.009921 -0.050088 0.464118 -0.040323 8 H -0.008139 0.014385 -0.070458 0.453096 -0.054038 -0.008805 9 H 0.018563 0.003698 -0.019597 0.396792 -0.041967 -0.000701 10 H -0.015256 -0.006593 0.400918 -0.056453 0.020289 -0.000149 11 H 0.000878 -0.034223 0.383686 -0.018004 0.013566 -0.000187 12 F 0.049339 0.290404 0.017298 -0.008063 -0.025592 -0.000069 13 C -0.029519 0.267772 -0.077054 0.070881 -0.017522 -0.000986 14 C 0.042952 -0.112743 -0.003893 0.004143 -0.016763 -0.000154 15 H -0.001445 -0.002830 -0.000618 -0.000460 -0.000465 0.000001 16 H 0.000498 0.007074 0.000732 0.000305 -0.000076 -0.000000 17 H -0.005035 0.000117 -0.002001 -0.000489 0.001972 0.000007 18 H -0.000509 -0.031378 -0.010888 0.001003 0.001529 0.000008 19 H -0.000900 0.001374 0.007496 -0.006327 -0.001761 0.000031 20 H 0.396382 -0.029206 -0.001246 0.014210 -0.015865 -0.001325 21 H 0.373848 -0.010522 -0.014286 0.013317 -0.035225 -0.012325 7 8 9 10 11 12 1 C -0.081278 -0.008139 0.018563 -0.015256 0.000878 0.049339 2 Si 0.018578 0.014385 0.003698 -0.006593 -0.034223 0.290404 3 C -0.009921 -0.070458 -0.019597 0.400918 0.383686 0.017298 4 C -0.050088 0.453096 0.396792 -0.056453 -0.018004 -0.008063 5 C 0.464118 -0.054038 -0.041967 0.020289 0.013566 -0.025592 6 H -0.040323 -0.008805 -0.000701 -0.000149 -0.000187 -0.000069 7 H 0.587918 0.007970 -0.007806 0.000818 -0.000245 -0.000643 8 H 0.007970 0.604804 -0.040324 0.007644 -0.010808 -0.000155 9 H -0.007806 -0.040324 0.604747 -0.011575 -0.000658 -0.000046 10 H 0.000818 0.007644 -0.011575 0.563137 -0.030100 -0.001553 11 H -0.000245 -0.010808 -0.000658 -0.030100 0.575077 0.000665 12 F -0.000643 -0.000155 -0.000046 -0.001553 0.000665 9.253232 13 C 0.000841 -0.001129 -0.001447 -0.001241 0.001455 -0.023437 14 C -0.000688 -0.000120 0.000349 -0.001709 0.002817 -0.020248 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003297 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000234 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000508 18 H 0.000003 0.000057 -0.000001 0.000028 0.001407 -0.003719 19 H 0.000000 0.000172 0.000022 0.000037 0.000433 0.002366 20 H -0.008451 -0.000141 -0.000177 0.000020 0.000007 -0.002607 21 H 0.007480 0.001006 -0.000132 -0.000136 -0.000175 0.000633 13 14 15 16 17 18 1 C -0.029519 0.042952 -0.001445 0.000498 -0.005035 -0.000509 2 Si 0.267772 -0.112743 -0.002830 0.007074 0.000117 -0.031378 3 C -0.077054 -0.003893 -0.000618 0.000732 -0.002001 -0.010888 4 C 0.070881 0.004143 -0.000460 0.000305 -0.000489 0.001003 5 C -0.017522 -0.016763 -0.000465 -0.000076 0.001972 0.001529 6 H -0.000986 -0.000154 0.000001 -0.000000 0.000007 0.000008 7 H 0.000841 -0.000688 0.000003 -0.000000 0.000006 0.000003 8 H -0.001129 -0.000120 0.000003 -0.000001 0.000010 0.000057 9 H -0.001447 0.000349 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001241 -0.001709 0.000006 0.000004 0.000001 0.000028 11 H 0.001455 0.002817 0.000005 -0.000015 0.000015 0.001407 12 F -0.023437 -0.020248 0.003297 -0.000234 -0.000508 -0.003719 13 C 5.537831 0.072889 -0.069320 -0.028760 -0.045797 0.413434 14 C 0.072889 5.339482 0.444954 0.396271 0.415617 -0.026820 15 H -0.069320 0.444954 0.547945 -0.031149 -0.031772 -0.005095 16 H -0.028760 0.396271 -0.031149 0.586876 -0.032755 -0.007436 17 H -0.045797 0.415617 -0.031772 -0.032755 0.577216 0.007492 18 H 0.413434 -0.026820 -0.005095 -0.007436 0.007492 0.572214 19 H 0.377871 -0.039673 0.007423 -0.007823 -0.005886 -0.035206 20 H -0.004163 0.001939 0.000073 0.000009 -0.000201 -0.000100 21 H 0.009756 -0.002879 0.000086 -0.000101 0.000595 -0.000046 19 20 21 1 C -0.000900 0.396382 0.373848 2 Si 0.001374 -0.029206 -0.010522 3 C 0.007496 -0.001246 -0.014286 4 C -0.006327 0.014210 0.013317 5 C -0.001761 -0.015865 -0.035225 6 H 0.000031 -0.001325 -0.012325 7 H 0.000000 -0.008451 0.007480 8 H 0.000172 -0.000141 0.001006 9 H 0.000022 -0.000177 -0.000132 10 H 0.000037 0.000020 -0.000136 11 H 0.000433 0.000007 -0.000175 12 F 0.002366 -0.002607 0.000633 13 C 0.377871 -0.004163 0.009756 14 C -0.039673 0.001939 -0.002879 15 H 0.007423 0.000073 0.000086 16 H -0.007823 0.000009 -0.000101 17 H -0.005886 -0.000201 0.000595 18 H -0.035206 -0.000100 -0.000046 19 H 0.579648 0.000100 -0.000069 20 H 0.000100 0.561134 -0.031797 21 H -0.000069 -0.031797 0.577882 Mulliken charges: 1 1 C -0.718500 2 Si 1.662650 3 C -0.680312 4 C -0.183411 5 C -0.131784 6 H 0.100063 7 H 0.111708 8 H 0.104970 9 H 0.100260 10 H 0.131862 11 H 0.114404 12 F -0.530359 13 C -0.452354 14 C -0.495720 15 H 0.139359 16 H 0.116582 17 H 0.121396 18 H 0.124022 19 H 0.120670 20 H 0.121405 21 H 0.123092 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.474004 2 Si 1.662650 3 C -0.434046 4 C 0.021819 5 C 0.079987 12 F -0.530359 13 C -0.207662 14 C -0.118385 APT charges: 1 1 C -0.293964 2 Si 1.581219 3 C -0.291392 4 C 0.115255 5 C 0.120517 6 H -0.059662 7 H -0.039720 8 H -0.045089 9 H -0.054442 10 H -0.020057 11 H -0.003071 12 F -0.695702 13 C -0.276852 14 C 0.091141 15 H -0.007638 16 H -0.046761 17 H -0.015237 18 H -0.025977 19 H -0.013839 20 H -0.008494 21 H -0.010233 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.312691 2 Si 1.581219 3 C -0.314520 4 C 0.015723 5 C 0.021135 12 F -0.695702 13 C -0.316668 14 C 0.021505 Electronic spatial extent (au): = 1312.7653 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3868 Y= 0.5060 Z= -1.7675 Tot= 1.8788 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2649 YY= -57.9193 ZZ= -60.6583 XY= 0.3543 XZ= -1.9507 YZ= 1.3276 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3493 YY= 0.6948 ZZ= -2.0441 XY= 0.3543 XZ= -1.9507 YZ= 1.3276 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0650 YYY= -6.4489 ZZZ= 4.9979 XYY= 2.1391 XXY= -3.3002 XXZ= 4.4536 XZZ= -1.2280 YZZ= 2.0568 YYZ= 3.0867 XYZ= 2.3979 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.3155 YYYY= -363.4287 ZZZZ= -288.9897 XXXY= -7.3615 XXXZ= 3.9117 YYYX= -6.3595 YYYZ= -8.9220 ZZZX= 2.2495 ZZZY= -3.1372 XXYY= -256.2504 XXZZ= -242.1004 YYZZ= -107.1536 XXYZ= -5.0308 YYXZ= 1.6879 ZZXY= 1.3674 N-N= 4.849376918933D+02 E-N=-2.446224572120D+03 KE= 6.240393636379D+02 Exact polarizability: 108.076 0.784 88.509 -0.630 2.805 80.899 Approx polarizability: 132.850 -0.444 124.775 -0.212 0.463 122.099 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000058976 0.000255882 0.000278907 2 14 -0.000074779 -0.000287668 0.000022858 3 6 0.000092995 0.000203838 0.000274834 4 6 0.000967524 -0.001202336 -0.000451637 5 6 -0.001294347 -0.000746139 -0.000822636 6 1 0.000330708 0.000402772 0.000282365 7 1 0.000357091 0.000295180 0.000185741 8 1 -0.000204732 0.000389325 0.000090468 9 1 -0.000166203 0.000521388 0.000200243 10 1 0.000058241 -0.000021647 0.000010590 11 1 -0.000109514 0.000071836 -0.000046739 12 9 0.000010977 0.000037790 -0.000005106 13 6 0.000091320 0.000054701 -0.000015268 14 6 -0.000013196 0.000048863 -0.000002023 15 1 -0.000002631 -0.000014431 -0.000004103 16 1 -0.000004380 -0.000016978 -0.000001239 17 1 -0.000004104 0.000002669 0.000000961 18 1 -0.000050647 -0.000016736 0.000016013 19 1 -0.000001921 0.000005335 0.000002159 20 1 0.000150745 0.000010594 -0.000006545 21 1 -0.000074171 0.000005761 -0.000009842 ------------------------------------------------------------------- Cartesian Forces: Max 0.001294347 RMS 0.000334966 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 35 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9393527624 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= 0.000027 0.000163 0.000072 Rot= 1.000000 -0.000023 -0.000024 0.000040 Ang= -0.01 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) = -626.034845177 A.U. after 7 cycles NFock= 7 Conv=0.37D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51466032D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.46D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.42D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.37D-02 2.40D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.13D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.87D-07 4.61D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.43D-10 1.69D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.29D-13 4.93D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.31D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.50 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. ********************************************************************** Alpha occ. eigenvalues -- -66.10930 -24.64790 -10.17204 -10.17094 -10.16597 Alpha occ. eigenvalues -- -10.16080 -10.15272 -10.15269 -5.27931 -3.64009 Alpha occ. eigenvalues -- -3.63662 -3.63589 -1.16481 -0.80774 -0.76042 Alpha occ. eigenvalues -- -0.71203 -0.65210 -0.62025 -0.57006 -0.51462 Alpha occ. eigenvalues -- -0.47204 -0.46754 -0.44922 -0.44090 -0.43058 Alpha occ. eigenvalues -- -0.41328 -0.40907 -0.39081 -0.37098 -0.36574 Alpha occ. eigenvalues -- -0.35569 -0.35469 -0.34006 -0.33068 -0.28822 Alpha occ. eigenvalues -- -0.28373 Alpha virt. eigenvalues -- -0.00748 0.00511 0.01396 0.01889 0.03325 Alpha virt. eigenvalues -- 0.03658 0.04074 0.05093 0.05549 0.05892 Alpha virt. eigenvalues -- 0.06266 0.07217 0.08217 0.08563 0.08832 Alpha virt. eigenvalues -- 0.09914 0.10344 0.10761 0.11364 0.11567 Alpha virt. eigenvalues -- 0.11923 0.12473 0.12825 0.13472 0.14435 Alpha virt. eigenvalues -- 0.14667 0.15240 0.15688 0.16235 0.16399 Alpha virt. eigenvalues -- 0.17195 0.18164 0.20086 0.20550 0.20801 Alpha virt. eigenvalues -- 0.21162 0.22849 0.22941 0.24350 0.24928 Alpha virt. eigenvalues -- 0.25711 0.26260 0.26755 0.28079 0.29533 Alpha virt. eigenvalues -- 0.30327 0.30501 0.30932 0.32894 0.33465 Alpha virt. eigenvalues -- 0.33976 0.35524 0.36191 0.36942 0.37664 Alpha virt. eigenvalues -- 0.39795 0.41175 0.42059 0.42234 0.43504 Alpha virt. eigenvalues -- 0.44419 0.46179 0.46718 0.47206 0.48924 Alpha virt. eigenvalues -- 0.51196 0.51347 0.52124 0.54722 0.55188 Alpha virt. eigenvalues -- 0.55727 0.57304 0.58155 0.60243 0.60985 Alpha virt. eigenvalues -- 0.62164 0.62996 0.63688 0.63868 0.65070 Alpha virt. eigenvalues -- 0.66338 0.67085 0.67296 0.70545 0.70862 Alpha virt. eigenvalues -- 0.71906 0.72309 0.73381 0.74238 0.75108 Alpha virt. eigenvalues -- 0.75454 0.76407 0.77465 0.80265 0.80928 Alpha virt. eigenvalues -- 0.83216 0.85819 0.86594 0.88230 0.89289 Alpha virt. eigenvalues -- 0.92258 0.94065 0.95494 0.97469 0.98460 Alpha virt. eigenvalues -- 1.04009 1.05304 1.06618 1.08650 1.09060 Alpha virt. eigenvalues -- 1.13135 1.14702 1.15532 1.18226 1.18951 Alpha virt. eigenvalues -- 1.23311 1.23896 1.25462 1.27061 1.28418 Alpha virt. eigenvalues -- 1.29353 1.31090 1.32974 1.35509 1.36836 Alpha virt. eigenvalues -- 1.38097 1.38551 1.40004 1.43553 1.44050 Alpha virt. eigenvalues -- 1.46149 1.47679 1.48686 1.51059 1.52505 Alpha virt. eigenvalues -- 1.57113 1.65108 1.68313 1.69471 1.72955 Alpha virt. eigenvalues -- 1.73774 1.77939 1.80008 1.80559 1.82410 Alpha virt. eigenvalues -- 1.84283 1.86653 1.87292 1.88337 1.89868 Alpha virt. eigenvalues -- 1.91731 1.93569 1.98061 1.99884 2.01973 Alpha virt. eigenvalues -- 2.02943 2.07657 2.09265 2.12033 2.14071 Alpha virt. eigenvalues -- 2.16160 2.18073 2.19648 2.21576 2.22816 Alpha virt. eigenvalues -- 2.23662 2.25747 2.27155 2.28591 2.30710 Alpha virt. eigenvalues -- 2.32578 2.33651 2.34991 2.37577 2.38648 Alpha virt. eigenvalues -- 2.39647 2.42651 2.43693 2.46517 2.47295 Alpha virt. eigenvalues -- 2.51723 2.56440 2.57237 2.60886 2.64467 Alpha virt. eigenvalues -- 2.70412 2.73819 2.75535 2.76779 2.78107 Alpha virt. eigenvalues -- 2.80020 2.80950 2.81516 2.83531 2.84812 Alpha virt. eigenvalues -- 2.87121 2.90080 2.91298 2.98215 3.03615 Alpha virt. eigenvalues -- 3.12032 3.20674 3.21798 3.23711 3.26758 Alpha virt. eigenvalues -- 3.27640 3.28657 3.29443 3.32926 3.35987 Alpha virt. eigenvalues -- 3.40584 3.41901 3.44020 3.44722 3.47407 Alpha virt. eigenvalues -- 3.49549 3.51074 3.52632 3.54733 3.55457 Alpha virt. eigenvalues -- 3.55895 3.58835 3.60645 3.60856 3.63671 Alpha virt. eigenvalues -- 3.65268 3.65860 3.69904 3.72962 3.73978 Alpha virt. eigenvalues -- 3.80073 3.81732 3.85875 3.90929 3.93748 Alpha virt. eigenvalues -- 4.18891 4.19727 4.21134 4.23244 4.23798 Alpha virt. eigenvalues -- 4.27817 4.31082 4.39643 4.41623 4.42258 Alpha virt. eigenvalues -- 4.46355 5.97230 6.40389 6.43806 6.49432 Alpha virt. eigenvalues -- 9.10148 9.10293 9.23271 9.27070 9.46468 Alpha virt. eigenvalues -- 11.54704 11.66559 11.74041 23.85181 23.89540 Alpha virt. eigenvalues -- 23.96529 23.99480 24.01473 24.04318 66.89343 Alpha virt. eigenvalues -- 141.47460 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.760231 0.239114 0.014393 -0.054220 0.043830 -0.024751 2 Si 0.239114 11.529171 0.297671 -0.062640 -0.043778 0.001782 3 C 0.014393 0.297671 5.730462 0.091198 -0.066954 0.012021 4 C -0.054220 -0.062640 0.091198 5.302190 0.125270 -0.032037 5 C 0.043830 -0.043778 -0.066954 0.125270 5.382887 0.399386 6 H -0.024751 0.001782 0.012021 -0.032037 0.399386 0.608420 7 H -0.082224 0.018666 -0.009714 -0.048980 0.463611 -0.040295 8 H -0.008337 0.014235 -0.069591 0.453693 -0.055051 -0.008734 9 H 0.018988 0.003638 -0.018166 0.396028 -0.043281 -0.000697 10 H -0.015233 -0.006587 0.400696 -0.056111 0.020132 -0.000145 11 H 0.001031 -0.034202 0.383705 -0.018499 0.013637 -0.000184 12 F 0.049148 0.290530 0.017312 -0.008316 -0.025148 -0.000070 13 C -0.030580 0.268209 -0.077751 0.071166 -0.016735 -0.001010 14 C 0.043108 -0.112752 -0.003572 0.004108 -0.016787 -0.000150 15 H -0.001447 -0.002873 -0.000624 -0.000455 -0.000470 0.000001 16 H 0.000501 0.007055 0.000726 0.000309 -0.000076 -0.000000 17 H -0.005008 0.000111 -0.002001 -0.000489 0.001953 0.000007 18 H -0.000485 -0.031480 -0.010954 0.001064 0.001527 0.000008 19 H -0.000897 0.001305 0.007497 -0.006339 -0.001775 0.000031 20 H 0.396533 -0.029384 -0.001321 0.014093 -0.015466 -0.001312 21 H 0.374148 -0.010475 -0.014302 0.013442 -0.035670 -0.012411 7 8 9 10 11 12 1 C -0.082224 -0.008337 0.018988 -0.015233 0.001031 0.049148 2 Si 0.018666 0.014235 0.003638 -0.006587 -0.034202 0.290530 3 C -0.009714 -0.069591 -0.018166 0.400696 0.383705 0.017312 4 C -0.048980 0.453693 0.396028 -0.056111 -0.018499 -0.008316 5 C 0.463611 -0.055051 -0.043281 0.020132 0.013637 -0.025148 6 H -0.040295 -0.008734 -0.000697 -0.000145 -0.000184 -0.000070 7 H 0.588108 0.007963 -0.007863 0.000810 -0.000247 -0.000659 8 H 0.007963 0.604436 -0.040339 0.007584 -0.010803 -0.000153 9 H -0.007863 -0.040339 0.605149 -0.011505 -0.000680 -0.000045 10 H 0.000810 0.007584 -0.011505 0.562946 -0.030077 -0.001541 11 H -0.000247 -0.010803 -0.000680 -0.030077 0.575162 0.000673 12 F -0.000659 -0.000153 -0.000045 -0.001541 0.000673 9.253174 13 C 0.000838 -0.001127 -0.001459 -0.001277 0.001481 -0.023567 14 C -0.000697 -0.000123 0.000347 -0.001719 0.002829 -0.020126 15 H 0.000004 0.000003 0.000000 0.000006 0.000005 0.003298 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000235 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000509 18 H 0.000003 0.000057 -0.000001 0.000030 0.001410 -0.003726 19 H 0.000001 0.000170 0.000022 0.000037 0.000432 0.002367 20 H -0.008450 -0.000138 -0.000180 0.000021 0.000007 -0.002594 21 H 0.007545 0.001018 -0.000136 -0.000136 -0.000178 0.000628 13 14 15 16 17 18 1 C -0.030580 0.043108 -0.001447 0.000501 -0.005008 -0.000485 2 Si 0.268209 -0.112752 -0.002873 0.007055 0.000111 -0.031480 3 C -0.077751 -0.003572 -0.000624 0.000726 -0.002001 -0.010954 4 C 0.071166 0.004108 -0.000455 0.000309 -0.000489 0.001064 5 C -0.016735 -0.016787 -0.000470 -0.000076 0.001953 0.001527 6 H -0.001010 -0.000150 0.000001 -0.000000 0.000007 0.000008 7 H 0.000838 -0.000697 0.000004 -0.000000 0.000006 0.000003 8 H -0.001127 -0.000123 0.000003 -0.000001 0.000010 0.000057 9 H -0.001459 0.000347 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001277 -0.001719 0.000006 0.000004 0.000001 0.000030 11 H 0.001481 0.002829 0.000005 -0.000015 0.000015 0.001410 12 F -0.023567 -0.020126 0.003298 -0.000235 -0.000509 -0.003726 13 C 5.537967 0.072695 -0.069333 -0.028783 -0.045784 0.413377 14 C 0.072695 5.339365 0.444967 0.396285 0.415662 -0.026715 15 H -0.069333 0.444967 0.548000 -0.031161 -0.031750 -0.005094 16 H -0.028783 0.396285 -0.031161 0.586927 -0.032748 -0.007441 17 H -0.045784 0.415662 -0.031750 -0.032748 0.577064 0.007485 18 H 0.413377 -0.026715 -0.005094 -0.007441 0.007485 0.572283 19 H 0.377929 -0.039592 0.007425 -0.007826 -0.005881 -0.035222 20 H -0.004183 0.002003 0.000072 0.000009 -0.000206 -0.000101 21 H 0.009888 -0.002950 0.000087 -0.000100 0.000592 -0.000046 19 20 21 1 C -0.000897 0.396533 0.374148 2 Si 0.001305 -0.029384 -0.010475 3 C 0.007497 -0.001321 -0.014302 4 C -0.006339 0.014093 0.013442 5 C -0.001775 -0.015466 -0.035670 6 H 0.000031 -0.001312 -0.012411 7 H 0.000001 -0.008450 0.007545 8 H 0.000170 -0.000138 0.001018 9 H 0.000022 -0.000180 -0.000136 10 H 0.000037 0.000021 -0.000136 11 H 0.000432 0.000007 -0.000178 12 F 0.002367 -0.002594 0.000628 13 C 0.377929 -0.004183 0.009888 14 C -0.039592 0.002003 -0.002950 15 H 0.007425 0.000072 0.000087 16 H -0.007826 0.000009 -0.000100 17 H -0.005881 -0.000206 0.000592 18 H -0.035222 -0.000101 -0.000046 19 H 0.579604 0.000100 -0.000064 20 H 0.000100 0.560978 -0.031833 21 H -0.000064 -0.031833 0.578079 Mulliken charges: 1 1 C -0.717843 2 Si 1.662685 3 C -0.680731 4 C -0.184473 5 C -0.131041 6 H 0.100139 7 H 0.111576 8 H 0.105229 9 H 0.100179 10 H 0.132065 11 H 0.114499 12 F -0.530441 13 C -0.451960 14 C -0.496187 15 H 0.139339 16 H 0.116572 17 H 0.121471 18 H 0.124020 19 H 0.120678 20 H 0.121352 21 H 0.122873 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473618 2 Si 1.662685 3 C -0.434167 4 C 0.020934 5 C 0.080674 12 F -0.530441 13 C -0.207262 14 C -0.118805 APT charges: 1 1 C -0.294384 2 Si 1.581094 3 C -0.290985 4 C 0.115268 5 C 0.120399 6 H -0.059553 7 H -0.040129 8 H -0.044614 9 H -0.054515 10 H -0.019493 11 H -0.002759 12 F -0.695597 13 C -0.276775 14 C 0.091135 15 H -0.007636 16 H -0.046743 17 H -0.015103 18 H -0.026158 19 H -0.013834 20 H -0.008830 21 H -0.010790 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.314004 2 Si 1.581094 3 C -0.313237 4 C 0.016139 5 C 0.020718 12 F -0.695597 13 C -0.316767 14 C 0.021653 Electronic spatial extent (au): = 1312.7416 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3886 Y= 0.5026 Z= -1.7663 Tot= 1.8770 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2837 YY= -57.9060 ZZ= -60.6547 XY= 0.3357 XZ= -1.9408 YZ= 1.3214 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3311 YY= 0.7088 ZZ= -2.0400 XY= 0.3357 XZ= -1.9408 YZ= 1.3214 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1155 YYY= -6.4863 ZZZ= 4.9879 XYY= 2.1020 XXY= -3.2411 XXZ= 4.4310 XZZ= -1.2403 YZZ= 2.0585 YYZ= 3.1043 XYZ= 2.4127 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.5494 YYYY= -363.3503 ZZZZ= -288.9660 XXXY= -7.4326 XXXZ= 4.0191 YYYX= -6.3884 YYYZ= -8.9118 ZZZX= 2.2887 ZZZY= -3.1513 XXYY= -256.2330 XXZZ= -242.0961 YYZZ= -107.1579 XXYZ= -5.0840 YYXZ= 1.6530 ZZXY= 1.3493 N-N= 4.849393527624D+02 E-N=-2.446227971288D+03 KE= 6.240394194524D+02 Exact polarizability: 108.077 0.774 88.512 -0.636 2.807 80.901 Approx polarizability: 132.848 -0.448 124.781 -0.206 0.460 122.106 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000062305 -0.000255174 -0.000278211 2 14 0.000075330 0.000287347 -0.000022901 3 6 -0.000090113 -0.000206626 -0.000275069 4 6 -0.000979784 0.001199181 0.000439948 5 6 0.001279836 0.000753915 0.000831252 6 1 -0.000324178 -0.000411656 -0.000278909 7 1 -0.000354505 -0.000294956 -0.000193592 8 1 0.000204601 -0.000391295 -0.000084224 9 1 0.000176368 -0.000518997 -0.000201589 10 1 -0.000057560 0.000020757 -0.000012164 11 1 0.000110643 -0.000071515 0.000045653 12 9 -0.000011095 -0.000038676 0.000004630 13 6 -0.000091052 -0.000053758 0.000015207 14 6 0.000013060 -0.000047645 0.000002836 15 1 0.000002408 0.000015100 0.000004808 16 1 0.000004368 0.000018855 0.000002158 17 1 0.000003581 -0.000001589 0.000000427 18 1 0.000051313 0.000018028 -0.000016442 19 1 0.000002290 -0.000003815 -0.000002010 20 1 -0.000151332 -0.000011729 0.000007249 21 1 0.000073516 -0.000005752 0.000010943 ------------------------------------------------------------------- Cartesian Forces: Max 0.001279836 RMS 0.000334939 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 35 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9406514778 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= 0.000094 -0.000030 0.000014 Rot= 1.000000 0.000033 -0.000003 -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) = -626.034845075 A.U. after 7 cycles NFock= 7 Conv=0.35D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51099342D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.47D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.39D-02 2.40D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.23D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.84D-07 4.57D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.40D-10 1.69D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.26D-13 4.84D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.27D-16 1.83D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.50 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. ********************************************************************** Alpha occ. eigenvalues -- -66.10924 -24.64785 -10.17204 -10.17107 -10.16596 Alpha occ. eigenvalues -- -10.16079 -10.15277 -10.15256 -5.27925 -3.64004 Alpha occ. eigenvalues -- -3.63656 -3.63583 -1.16476 -0.80781 -0.76042 Alpha occ. eigenvalues -- -0.71200 -0.65207 -0.62023 -0.57017 -0.51455 Alpha occ. eigenvalues -- -0.47208 -0.46753 -0.44922 -0.44086 -0.43066 Alpha occ. eigenvalues -- -0.41340 -0.40902 -0.39080 -0.37089 -0.36555 Alpha occ. eigenvalues -- -0.35563 -0.35446 -0.34041 -0.33086 -0.28823 Alpha occ. eigenvalues -- -0.28357 Alpha virt. eigenvalues -- -0.00749 0.00511 0.01397 0.01888 0.03328 Alpha virt. eigenvalues -- 0.03659 0.04072 0.05094 0.05544 0.05894 Alpha virt. eigenvalues -- 0.06265 0.07220 0.08216 0.08568 0.08831 Alpha virt. eigenvalues -- 0.09914 0.10341 0.10762 0.11357 0.11570 Alpha virt. eigenvalues -- 0.11924 0.12472 0.12823 0.13471 0.14428 Alpha virt. eigenvalues -- 0.14677 0.15247 0.15689 0.16228 0.16397 Alpha virt. eigenvalues -- 0.17199 0.18174 0.20070 0.20548 0.20802 Alpha virt. eigenvalues -- 0.21169 0.22863 0.22946 0.24347 0.24938 Alpha virt. eigenvalues -- 0.25701 0.26260 0.26758 0.28066 0.29516 Alpha virt. eigenvalues -- 0.30327 0.30498 0.30918 0.32890 0.33444 Alpha virt. eigenvalues -- 0.33977 0.35532 0.36197 0.36941 0.37667 Alpha virt. eigenvalues -- 0.39805 0.41169 0.42058 0.42235 0.43541 Alpha virt. eigenvalues -- 0.44424 0.46202 0.46706 0.47223 0.48902 Alpha virt. eigenvalues -- 0.51197 0.51346 0.52128 0.54723 0.55203 Alpha virt. eigenvalues -- 0.55720 0.57298 0.58138 0.60218 0.60992 Alpha virt. eigenvalues -- 0.62148 0.63000 0.63681 0.63849 0.65075 Alpha virt. eigenvalues -- 0.66342 0.67063 0.67314 0.70543 0.70848 Alpha virt. eigenvalues -- 0.71899 0.72291 0.73433 0.74262 0.75121 Alpha virt. eigenvalues -- 0.75442 0.76411 0.77454 0.80268 0.80932 Alpha virt. eigenvalues -- 0.83220 0.85856 0.86590 0.88234 0.89269 Alpha virt. eigenvalues -- 0.92233 0.94054 0.95519 0.97382 0.98511 Alpha virt. eigenvalues -- 1.03938 1.05346 1.06698 1.08614 1.09047 Alpha virt. eigenvalues -- 1.13127 1.14736 1.15582 1.18227 1.18937 Alpha virt. eigenvalues -- 1.23325 1.23877 1.25461 1.27040 1.28440 Alpha virt. eigenvalues -- 1.29373 1.31061 1.32883 1.35477 1.36895 Alpha virt. eigenvalues -- 1.38141 1.38589 1.39942 1.43560 1.44110 Alpha virt. eigenvalues -- 1.46141 1.47685 1.48667 1.51033 1.52505 Alpha virt. eigenvalues -- 1.57121 1.65115 1.68292 1.69490 1.72971 Alpha virt. eigenvalues -- 1.73795 1.77990 1.80042 1.80538 1.82442 Alpha virt. eigenvalues -- 1.84253 1.86768 1.87307 1.88301 1.89862 Alpha virt. eigenvalues -- 1.91666 1.93562 1.98033 1.99887 2.02053 Alpha virt. eigenvalues -- 2.02941 2.07582 2.09173 2.12009 2.14108 Alpha virt. eigenvalues -- 2.16157 2.18096 2.19721 2.21571 2.22846 Alpha virt. eigenvalues -- 2.23679 2.25755 2.27178 2.28587 2.30624 Alpha virt. eigenvalues -- 2.32569 2.33644 2.35000 2.37580 2.38629 Alpha virt. eigenvalues -- 2.39563 2.42690 2.43754 2.46499 2.47332 Alpha virt. eigenvalues -- 2.51866 2.56451 2.57016 2.60931 2.64468 Alpha virt. eigenvalues -- 2.70417 2.73789 2.75533 2.76757 2.78183 Alpha virt. eigenvalues -- 2.80006 2.80980 2.81606 2.83463 2.84859 Alpha virt. eigenvalues -- 2.87085 2.90083 2.91187 2.98216 3.03761 Alpha virt. eigenvalues -- 3.12004 3.20445 3.21810 3.23711 3.26764 Alpha virt. eigenvalues -- 3.27559 3.28669 3.29519 3.32856 3.35982 Alpha virt. eigenvalues -- 3.40570 3.41898 3.44037 3.44730 3.47434 Alpha virt. eigenvalues -- 3.49579 3.51117 3.52611 3.54713 3.55443 Alpha virt. eigenvalues -- 3.55932 3.58836 3.60633 3.60870 3.63594 Alpha virt. eigenvalues -- 3.65379 3.65878 3.69880 3.72927 3.73954 Alpha virt. eigenvalues -- 3.80085 3.81781 3.85844 3.90961 3.93713 Alpha virt. eigenvalues -- 4.18909 4.19701 4.21146 4.23236 4.23798 Alpha virt. eigenvalues -- 4.27871 4.31092 4.39537 4.41594 4.42291 Alpha virt. eigenvalues -- 4.46496 5.97213 6.40394 6.43809 6.49438 Alpha virt. eigenvalues -- 9.10153 9.10298 9.23273 9.27072 9.46470 Alpha virt. eigenvalues -- 11.54698 11.66558 11.74028 23.85189 23.89532 Alpha virt. eigenvalues -- 23.96524 23.99493 24.01473 24.04340 66.89344 Alpha virt. eigenvalues -- 141.47444 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.761921 0.238645 0.014197 -0.054312 0.043069 -0.024019 2 Si 0.238645 11.529418 0.297249 -0.062552 -0.042608 0.001698 3 C 0.014197 0.297249 5.729652 0.093550 -0.066778 0.012341 4 C -0.054312 -0.062552 0.093550 5.302272 0.122692 -0.032514 5 C 0.043069 -0.042608 -0.066778 0.122692 5.383784 0.398565 6 H -0.024019 0.001698 0.012341 -0.032514 0.398565 0.608790 7 H -0.082756 0.018594 -0.009903 -0.048773 0.464347 -0.040308 8 H -0.008283 0.014186 -0.070865 0.453571 -0.053580 -0.008717 9 H 0.018937 0.003636 -0.018893 0.396018 -0.042508 -0.000713 10 H -0.015241 -0.006579 0.400664 -0.056448 0.020402 -0.000150 11 H 0.001019 -0.034085 0.383939 -0.018453 0.013510 -0.000185 12 F 0.049141 0.290402 0.017423 -0.008227 -0.025256 -0.000070 13 C -0.030544 0.267855 -0.077245 0.071271 -0.017198 -0.001006 14 C 0.042978 -0.112520 -0.003692 0.003935 -0.016620 -0.000153 15 H -0.001448 -0.002846 -0.000622 -0.000460 -0.000467 0.000001 16 H 0.000498 0.007065 0.000729 0.000308 -0.000079 -0.000000 17 H -0.004994 0.000089 -0.002005 -0.000487 0.001953 0.000007 18 H -0.000460 -0.031425 -0.010934 0.001009 0.001518 0.000008 19 H -0.000881 0.001324 0.007507 -0.006333 -0.001778 0.000031 20 H 0.396798 -0.029314 -0.001225 0.014096 -0.015903 -0.001311 21 H 0.373740 -0.010400 -0.014352 0.013571 -0.035534 -0.012414 7 8 9 10 11 12 1 C -0.082756 -0.008283 0.018937 -0.015241 0.001019 0.049141 2 Si 0.018594 0.014186 0.003636 -0.006579 -0.034085 0.290402 3 C -0.009903 -0.070865 -0.018893 0.400664 0.383939 0.017423 4 C -0.048773 0.453571 0.396018 -0.056448 -0.018453 -0.008227 5 C 0.464347 -0.053580 -0.042508 0.020402 0.013510 -0.025256 6 H -0.040308 -0.008717 -0.000713 -0.000150 -0.000185 -0.000070 7 H 0.587749 0.007869 -0.007781 0.000807 -0.000239 -0.000659 8 H 0.007869 0.604401 -0.040338 0.007661 -0.010818 -0.000154 9 H -0.007781 -0.040338 0.605080 -0.011580 -0.000656 -0.000046 10 H 0.000807 0.007661 -0.011580 0.563155 -0.030030 -0.001551 11 H -0.000239 -0.010818 -0.000656 -0.030030 0.575015 0.000664 12 F -0.000659 -0.000154 -0.000046 -0.001551 0.000664 9.253196 13 C 0.000846 -0.001136 -0.001455 -0.001247 0.001376 -0.023503 14 C -0.000700 -0.000109 0.000351 -0.001701 0.002821 -0.020220 15 H 0.000004 0.000003 0.000000 0.000006 0.000005 0.003299 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000234 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000508 18 H 0.000003 0.000058 -0.000001 0.000028 0.001416 -0.003724 19 H 0.000001 0.000171 0.000022 0.000037 0.000433 0.002368 20 H -0.008459 -0.000135 -0.000178 0.000021 0.000006 -0.002598 21 H 0.007558 0.001002 -0.000137 -0.000137 -0.000175 0.000629 13 14 15 16 17 18 1 C -0.030544 0.042978 -0.001448 0.000498 -0.004994 -0.000460 2 Si 0.267855 -0.112520 -0.002846 0.007065 0.000089 -0.031425 3 C -0.077245 -0.003692 -0.000622 0.000729 -0.002005 -0.010934 4 C 0.071271 0.003935 -0.000460 0.000308 -0.000487 0.001009 5 C -0.017198 -0.016620 -0.000467 -0.000079 0.001953 0.001518 6 H -0.001006 -0.000153 0.000001 -0.000000 0.000007 0.000008 7 H 0.000846 -0.000700 0.000004 -0.000000 0.000006 0.000003 8 H -0.001136 -0.000109 0.000003 -0.000001 0.000010 0.000058 9 H -0.001455 0.000351 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001247 -0.001701 0.000006 0.000004 0.000001 0.000028 11 H 0.001376 0.002821 0.000005 -0.000015 0.000015 0.001416 12 F -0.023503 -0.020220 0.003299 -0.000234 -0.000508 -0.003724 13 C 5.538832 0.072145 -0.069325 -0.028749 -0.045826 0.413361 14 C 0.072145 5.339611 0.444949 0.396253 0.415707 -0.026723 15 H -0.069325 0.444949 0.547993 -0.031159 -0.031756 -0.005095 16 H -0.028749 0.396253 -0.031159 0.586924 -0.032753 -0.007440 17 H -0.045826 0.415707 -0.031756 -0.032753 0.577106 0.007487 18 H 0.413361 -0.026723 -0.005095 -0.007440 0.007487 0.572284 19 H 0.377871 -0.039613 0.007425 -0.007827 -0.005882 -0.035214 20 H -0.004224 0.001998 0.000073 0.000009 -0.000204 -0.000101 21 H 0.009924 -0.002977 0.000087 -0.000100 0.000591 -0.000046 19 20 21 1 C -0.000881 0.396798 0.373740 2 Si 0.001324 -0.029314 -0.010400 3 C 0.007507 -0.001225 -0.014352 4 C -0.006333 0.014096 0.013571 5 C -0.001778 -0.015903 -0.035534 6 H 0.000031 -0.001311 -0.012414 7 H 0.000001 -0.008459 0.007558 8 H 0.000171 -0.000135 0.001002 9 H 0.000022 -0.000178 -0.000137 10 H 0.000037 0.000021 -0.000137 11 H 0.000433 0.000006 -0.000175 12 F 0.002368 -0.002598 0.000629 13 C 0.377871 -0.004224 0.009924 14 C -0.039613 0.001998 -0.002977 15 H 0.007425 0.000073 0.000087 16 H -0.007827 0.000009 -0.000100 17 H -0.005882 -0.000204 0.000591 18 H -0.035214 -0.000101 -0.000046 19 H 0.579680 0.000100 -0.000068 20 H 0.000100 0.560897 -0.031753 21 H -0.000068 -0.031753 0.578082 Mulliken charges: 1 1 C -0.718004 2 Si 1.662168 3 C -0.680737 4 C -0.183735 5 C -0.131530 6 H 0.100118 7 H 0.111796 8 H 0.105202 9 H 0.100241 10 H 0.131878 11 H 0.114440 12 F -0.530374 13 C -0.452019 14 C -0.495721 15 H 0.139334 16 H 0.116568 17 H 0.121443 18 H 0.123990 19 H 0.120625 20 H 0.121406 21 H 0.122909 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473689 2 Si 1.662168 3 C -0.434419 4 C 0.021709 5 C 0.080385 12 F -0.530374 13 C -0.207404 14 C -0.118376 APT charges: 1 1 C -0.294213 2 Si 1.580850 3 C -0.291246 4 C 0.115333 5 C 0.120472 6 H -0.059538 7 H -0.039609 8 H -0.044568 9 H -0.054391 10 H -0.019916 11 H -0.002944 12 F -0.695694 13 C -0.276851 14 C 0.091147 15 H -0.007644 16 H -0.046775 17 H -0.015150 18 H -0.026109 19 H -0.013850 20 H -0.008684 21 H -0.010620 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313517 2 Si 1.580850 3 C -0.314107 4 C 0.016374 5 C 0.021326 12 F -0.695694 13 C -0.316810 14 C 0.021579 Electronic spatial extent (au): = 1312.7151 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3892 Y= 0.5048 Z= -1.7667 Tot= 1.8782 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2823 YY= -57.9223 ZZ= -60.6398 XY= 0.3422 XZ= -1.9447 YZ= 1.3402 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3325 YY= 0.6925 ZZ= -2.0250 XY= 0.3422 XZ= -1.9447 YZ= 1.3402 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1124 YYY= -6.4606 ZZZ= 4.9834 XYY= 2.1210 XXY= -3.2699 XXZ= 4.4458 XZZ= -1.2675 YZZ= 2.0575 YYZ= 3.1026 XYZ= 2.3780 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.5732 YYYY= -363.4459 ZZZZ= -288.9356 XXXY= -7.3770 XXXZ= 3.9801 YYYX= -6.4109 YYYZ= -8.9340 ZZZX= 2.2849 ZZZY= -3.1233 XXYY= -256.2171 XXZZ= -242.0549 YYZZ= -107.1573 XXYZ= -5.0009 YYXZ= 1.6538 ZZXY= 1.3653 N-N= 4.849406514778D+02 E-N=-2.446231475302D+03 KE= 6.240396951897D+02 Exact polarizability: 108.090 0.772 88.499 -0.631 2.816 80.908 Approx polarizability: 132.881 -0.466 124.744 -0.202 0.484 122.124 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000067451 -0.000196317 -0.000382294 2 14 -0.000084758 0.000008813 -0.000041146 3 6 0.000050080 0.000177066 0.000423488 4 6 0.000217323 -0.001459385 -0.000238109 5 6 0.000676764 0.001176271 0.000336009 6 1 -0.000093082 -0.000036518 -0.000019617 7 1 -0.000432814 -0.000531141 -0.000327999 8 1 -0.000236744 0.000717719 0.000234230 9 1 -0.000079078 0.000111205 0.000012219 10 1 0.000092428 -0.000103767 -0.000014297 11 1 -0.000173432 0.000036279 -0.000028275 12 9 0.000014082 0.000000886 0.000033464 13 6 0.000000324 -0.000000285 0.000014139 14 6 0.000001488 -0.000014791 -0.000012583 15 1 -0.000003732 0.000004811 0.000001737 16 1 0.000001851 0.000006709 0.000001162 17 1 0.000001609 0.000000123 0.000003858 18 1 0.000008046 0.000003791 -0.000010132 19 1 0.000005115 -0.000003568 -0.000001070 20 1 -0.000158622 0.000047447 -0.000031575 21 1 0.000125702 0.000054651 0.000046789 ------------------------------------------------------------------- Cartesian Forces: Max 0.001459385 RMS 0.000306935 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 36 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9364010191 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.19D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= -0.000094 0.000030 -0.000014 Rot= 1.000000 -0.000033 0.000003 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) = -626.034845098 A.U. after 7 cycles NFock= 7 Conv=0.34D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.52232903D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.77D+01 1.48D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.35D-02 2.39D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.10D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.90D-07 4.57D-05. 38 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.45D-10 1.71D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.28D-13 4.97D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.28D-16 1.87D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 362 with 66 vectors. Isotropic polarizability for W= 0.000000 92.49 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. ********************************************************************** Alpha occ. eigenvalues -- -66.10936 -24.64789 -10.17191 -10.17093 -10.16600 Alpha occ. eigenvalues -- -10.16084 -10.15284 -10.15265 -5.27937 -3.64016 Alpha occ. eigenvalues -- -3.63668 -3.63595 -1.16479 -0.80767 -0.76046 Alpha occ. eigenvalues -- -0.71206 -0.65213 -0.62030 -0.56995 -0.51465 Alpha occ. eigenvalues -- -0.47205 -0.46750 -0.44926 -0.44094 -0.43039 Alpha occ. eigenvalues -- -0.41320 -0.40905 -0.39093 -0.37112 -0.36575 Alpha occ. eigenvalues -- -0.35565 -0.35497 -0.33983 -0.33041 -0.28832 Alpha occ. eigenvalues -- -0.28387 Alpha virt. eigenvalues -- -0.00749 0.00507 0.01397 0.01892 0.03323 Alpha virt. eigenvalues -- 0.03655 0.04072 0.05093 0.05551 0.05894 Alpha virt. eigenvalues -- 0.06266 0.07216 0.08214 0.08559 0.08834 Alpha virt. eigenvalues -- 0.09909 0.10352 0.10761 0.11367 0.11569 Alpha virt. eigenvalues -- 0.11922 0.12465 0.12823 0.13474 0.14448 Alpha virt. eigenvalues -- 0.14666 0.15233 0.15682 0.16235 0.16392 Alpha virt. eigenvalues -- 0.17196 0.18161 0.20090 0.20545 0.20809 Alpha virt. eigenvalues -- 0.21152 0.22846 0.22937 0.24354 0.24924 Alpha virt. eigenvalues -- 0.25715 0.26264 0.26760 0.28096 0.29532 Alpha virt. eigenvalues -- 0.30316 0.30529 0.30938 0.32908 0.33463 Alpha virt. eigenvalues -- 0.33960 0.35520 0.36186 0.36943 0.37649 Alpha virt. eigenvalues -- 0.39788 0.41185 0.42064 0.42235 0.43461 Alpha virt. eigenvalues -- 0.44427 0.46175 0.46713 0.47208 0.48905 Alpha virt. eigenvalues -- 0.51208 0.51345 0.52135 0.54718 0.55175 Alpha virt. eigenvalues -- 0.55731 0.57293 0.58163 0.60262 0.60990 Alpha virt. eigenvalues -- 0.62158 0.62994 0.63683 0.63872 0.65071 Alpha virt. eigenvalues -- 0.66345 0.67089 0.67327 0.70556 0.70845 Alpha virt. eigenvalues -- 0.71900 0.72302 0.73395 0.74223 0.75114 Alpha virt. eigenvalues -- 0.75444 0.76403 0.77436 0.80258 0.80933 Alpha virt. eigenvalues -- 0.83222 0.85830 0.86584 0.88222 0.89275 Alpha virt. eigenvalues -- 0.92247 0.94087 0.95549 0.97550 0.98338 Alpha virt. eigenvalues -- 1.04082 1.05330 1.06642 1.08513 1.09036 Alpha virt. eigenvalues -- 1.13122 1.14702 1.15472 1.18228 1.18962 Alpha virt. eigenvalues -- 1.23312 1.23906 1.25433 1.27081 1.28442 Alpha virt. eigenvalues -- 1.29363 1.31092 1.33008 1.35475 1.36856 Alpha virt. eigenvalues -- 1.38132 1.38565 1.39973 1.43552 1.44056 Alpha virt. eigenvalues -- 1.46125 1.47683 1.48688 1.51037 1.52511 Alpha virt. eigenvalues -- 1.57128 1.65106 1.68291 1.69475 1.72957 Alpha virt. eigenvalues -- 1.73769 1.77913 1.80007 1.80541 1.82417 Alpha virt. eigenvalues -- 1.84328 1.86601 1.87256 1.88443 1.89894 Alpha virt. eigenvalues -- 1.91699 1.93564 1.98014 1.99881 2.02081 Alpha virt. eigenvalues -- 2.02874 2.07625 2.09238 2.11995 2.14057 Alpha virt. eigenvalues -- 2.16138 2.18111 2.19644 2.21527 2.22858 Alpha virt. eigenvalues -- 2.23706 2.25746 2.27115 2.28571 2.30760 Alpha virt. eigenvalues -- 2.32592 2.33644 2.35015 2.37580 2.38638 Alpha virt. eigenvalues -- 2.39640 2.42699 2.43640 2.46514 2.47266 Alpha virt. eigenvalues -- 2.51751 2.56376 2.57369 2.60867 2.64469 Alpha virt. eigenvalues -- 2.70410 2.73798 2.75552 2.76801 2.78032 Alpha virt. eigenvalues -- 2.80017 2.80911 2.81485 2.83500 2.84805 Alpha virt. eigenvalues -- 2.87142 2.90155 2.91242 2.98234 3.03441 Alpha virt. eigenvalues -- 3.12055 3.20838 3.21804 3.23703 3.26793 Alpha virt. eigenvalues -- 3.27720 3.28670 3.29392 3.32969 3.35961 Alpha virt. eigenvalues -- 3.40612 3.41868 3.44001 3.44728 3.47383 Alpha virt. eigenvalues -- 3.49550 3.51045 3.52594 3.54730 3.55508 Alpha virt. eigenvalues -- 3.55912 3.58716 3.60725 3.60840 3.63612 Alpha virt. eigenvalues -- 3.65320 3.65855 3.69959 3.72971 3.73960 Alpha virt. eigenvalues -- 3.80088 3.81685 3.85889 3.90890 3.93780 Alpha virt. eigenvalues -- 4.18890 4.19724 4.21143 4.23239 4.23795 Alpha virt. eigenvalues -- 4.27737 4.31094 4.39797 4.41663 4.42108 Alpha virt. eigenvalues -- 4.46266 5.97242 6.40388 6.43804 6.49432 Alpha virt. eigenvalues -- 9.10150 9.10295 9.23267 9.27066 9.46463 Alpha virt. eigenvalues -- 11.54726 11.66562 11.74052 23.85175 23.89534 Alpha virt. eigenvalues -- 23.96526 23.99464 24.01472 24.04308 66.89344 Alpha virt. eigenvalues -- 141.47477 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.760373 0.238833 0.014143 -0.053162 0.041399 -0.024379 2 Si 0.238833 11.529131 0.298187 -0.063973 -0.043055 0.001779 3 C 0.014143 0.298187 5.729602 0.092020 -0.067215 0.011978 4 C -0.053162 -0.063973 0.092020 5.300010 0.128025 -0.032723 5 C 0.041399 -0.043055 -0.067215 0.128025 5.382631 0.399739 6 H -0.024379 0.001779 0.011978 -0.032723 0.399739 0.608486 7 H -0.080746 0.018653 -0.009725 -0.050310 0.463373 -0.040309 8 H -0.008181 0.014435 -0.069188 0.453220 -0.055533 -0.008822 9 H 0.018614 0.003700 -0.018871 0.396809 -0.042736 -0.000684 10 H -0.015244 -0.006601 0.400945 -0.056106 0.020010 -0.000144 11 H 0.000890 -0.034340 0.383456 -0.018056 0.013695 -0.000186 12 F 0.049347 0.290534 0.017189 -0.008154 -0.025485 -0.000069 13 C -0.029565 0.268128 -0.077560 0.070769 -0.017049 -0.000989 14 C 0.043084 -0.112972 -0.003772 0.004312 -0.016928 -0.000151 15 H -0.001444 -0.002857 -0.000620 -0.000455 -0.000468 0.000001 16 H 0.000501 0.007064 0.000728 0.000305 -0.000073 -0.000000 17 H -0.005048 0.000138 -0.001998 -0.000491 0.001972 0.000007 18 H -0.000535 -0.031434 -0.010908 0.001059 0.001538 0.000008 19 H -0.000915 0.001354 0.007486 -0.006332 -0.001759 0.000031 20 H 0.396121 -0.029279 -0.001342 0.014208 -0.015430 -0.001326 21 H 0.374250 -0.010591 -0.014233 0.013179 -0.035355 -0.012322 7 8 9 10 11 12 1 C -0.080746 -0.008181 0.018614 -0.015244 0.000890 0.049347 2 Si 0.018653 0.014435 0.003700 -0.006601 -0.034340 0.290534 3 C -0.009725 -0.069188 -0.018871 0.400945 0.383456 0.017189 4 C -0.050310 0.453220 0.396809 -0.056106 -0.018056 -0.008154 5 C 0.463373 -0.055533 -0.042736 0.020010 0.013695 -0.025485 6 H -0.040309 -0.008822 -0.000684 -0.000144 -0.000186 -0.000069 7 H 0.588284 0.008066 -0.007888 0.000821 -0.000252 -0.000644 8 H 0.008066 0.604843 -0.040326 0.007567 -0.010793 -0.000155 9 H -0.007888 -0.040326 0.604816 -0.011500 -0.000682 -0.000045 10 H 0.000821 0.007567 -0.011500 0.562929 -0.030148 -0.001543 11 H -0.000252 -0.010793 -0.000682 -0.030148 0.575224 0.000674 12 F -0.000644 -0.000155 -0.000045 -0.001543 0.000674 9.253208 13 C 0.000832 -0.001121 -0.001452 -0.001271 0.001559 -0.023502 14 C -0.000685 -0.000134 0.000345 -0.001727 0.002825 -0.020153 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003295 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000234 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000508 18 H 0.000003 0.000057 -0.000001 0.000030 0.001401 -0.003721 19 H 0.000000 0.000170 0.000022 0.000037 0.000433 0.002364 20 H -0.008442 -0.000144 -0.000179 0.000019 0.000008 -0.002603 21 H 0.007467 0.001023 -0.000131 -0.000135 -0.000178 0.000632 13 14 15 16 17 18 1 C -0.029565 0.043084 -0.001444 0.000501 -0.005048 -0.000535 2 Si 0.268128 -0.112972 -0.002857 0.007064 0.000138 -0.031434 3 C -0.077560 -0.003772 -0.000620 0.000728 -0.001998 -0.010908 4 C 0.070769 0.004312 -0.000455 0.000305 -0.000491 0.001059 5 C -0.017049 -0.016928 -0.000468 -0.000073 0.001972 0.001538 6 H -0.000989 -0.000151 0.000001 -0.000000 0.000007 0.000008 7 H 0.000832 -0.000685 0.000003 -0.000000 0.000006 0.000003 8 H -0.001121 -0.000134 0.000003 -0.000001 0.000010 0.000057 9 H -0.001452 0.000345 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001271 -0.001727 0.000006 0.000004 0.000001 0.000030 11 H 0.001559 0.002825 0.000005 -0.000015 0.000015 0.001401 12 F -0.023502 -0.020153 0.003295 -0.000234 -0.000508 -0.003721 13 C 5.536976 0.073428 -0.069328 -0.028794 -0.045754 0.413453 14 C 0.073428 5.339242 0.444973 0.396302 0.415571 -0.026813 15 H -0.069328 0.444973 0.547952 -0.031151 -0.031765 -0.005095 16 H -0.028794 0.396302 -0.031151 0.586880 -0.032750 -0.007437 17 H -0.045754 0.415571 -0.031765 -0.032750 0.577175 0.007489 18 H 0.413453 -0.026813 -0.005095 -0.007437 0.007489 0.572212 19 H 0.377928 -0.039651 0.007423 -0.007822 -0.005885 -0.035213 20 H -0.004122 0.001945 0.000073 0.000009 -0.000202 -0.000100 21 H 0.009720 -0.002854 0.000086 -0.000101 0.000596 -0.000046 19 20 21 1 C -0.000915 0.396121 0.374250 2 Si 0.001354 -0.029279 -0.010591 3 C 0.007486 -0.001342 -0.014233 4 C -0.006332 0.014208 0.013179 5 C -0.001759 -0.015430 -0.035355 6 H 0.000031 -0.001326 -0.012322 7 H 0.000000 -0.008442 0.007467 8 H 0.000170 -0.000144 0.001023 9 H 0.000022 -0.000179 -0.000131 10 H 0.000037 0.000019 -0.000135 11 H 0.000433 0.000008 -0.000178 12 F 0.002364 -0.002603 0.000632 13 C 0.377928 -0.004122 0.009720 14 C -0.039651 0.001945 -0.002854 15 H 0.007423 0.000073 0.000086 16 H -0.007822 0.000009 -0.000101 17 H -0.005885 -0.000202 0.000596 18 H -0.035213 -0.000100 -0.000046 19 H 0.579572 0.000100 -0.000065 20 H 0.000100 0.561214 -0.031877 21 H -0.000065 -0.031877 0.577881 Mulliken charges: 1 1 C -0.718336 2 Si 1.663166 3 C -0.680302 4 C -0.184155 5 C -0.131295 6 H 0.100074 7 H 0.111492 8 H 0.105005 9 H 0.100189 10 H 0.132049 11 H 0.114464 12 F -0.530426 13 C -0.452289 14 C -0.496188 15 H 0.139364 16 H 0.116586 17 H 0.121423 18 H 0.124052 19 H 0.120723 20 H 0.121350 21 H 0.123055 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473931 2 Si 1.663166 3 C -0.433789 4 C 0.021039 5 C 0.080270 12 F -0.530426 13 C -0.207514 14 C -0.118815 APT charges: 1 1 C -0.294131 2 Si 1.581464 3 C -0.291127 4 C 0.115179 5 C 0.120436 6 H -0.059683 7 H -0.040232 8 H -0.045125 9 H -0.054571 10 H -0.019635 11 H -0.002884 12 F -0.695603 13 C -0.276776 14 C 0.091129 15 H -0.007630 16 H -0.046729 17 H -0.015190 18 H -0.026026 19 H -0.013823 20 H -0.008639 21 H -0.010404 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313174 2 Si 1.581464 3 C -0.313646 4 C 0.015482 5 C 0.020521 12 F -0.695603 13 C -0.316624 14 C 0.021580 Electronic spatial extent (au): = 1312.7917 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3862 Y= 0.5038 Z= -1.7671 Tot= 1.8776 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2660 YY= -57.9028 ZZ= -60.6735 XY= 0.3478 XZ= -1.9468 YZ= 1.3088 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3481 YY= 0.7113 ZZ= -2.0594 XY= 0.3478 XZ= -1.9468 YZ= 1.3088 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0669 YYY= -6.4743 ZZZ= 5.0028 XYY= 2.1197 XXY= -3.2712 XXZ= 4.4386 XZZ= -1.2004 YZZ= 2.0578 YYZ= 3.0883 XYZ= 2.4326 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.2855 YYYY= -363.3328 ZZZZ= -289.0218 XXXY= -7.4175 XXXZ= 3.9518 YYYX= -6.3381 YYYZ= -8.9000 ZZZX= 2.2528 ZZZY= -3.1649 XXYY= -256.2645 XXZZ= -242.1426 YYZZ= -107.1542 XXYZ= -5.1139 YYXZ= 1.6873 ZZXY= 1.3515 N-N= 4.849364010191D+02 E-N=-2.446221082178D+03 KE= 6.240390918937D+02 Exact polarizability: 108.062 0.786 88.522 -0.635 2.796 80.894 Approx polarizability: 132.815 -0.425 124.812 -0.216 0.439 122.082 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000065617 0.000196643 0.000382568 2 14 0.000085093 -0.000009009 0.000041072 3 6 -0.000047864 -0.000179472 -0.000423575 4 6 -0.000219570 0.001457875 0.000213215 5 6 -0.000684538 -0.001173624 -0.000314616 6 1 0.000093457 0.000034464 0.000020282 7 1 0.000436872 0.000533413 0.000314010 8 1 0.000234884 -0.000722636 -0.000219060 9 1 0.000081325 -0.000111416 -0.000012956 10 1 -0.000091649 0.000103055 0.000012539 11 1 0.000174603 -0.000035803 0.000027456 12 9 -0.000014194 -0.000001772 -0.000034048 13 6 -0.000000138 0.000001352 -0.000014157 14 6 -0.000001642 0.000016000 0.000013402 15 1 0.000003515 -0.000004143 -0.000001027 16 1 -0.000001868 -0.000004833 -0.000000247 17 1 -0.000002126 0.000000951 -0.000002477 18 1 -0.000007362 -0.000002583 0.000009716 19 1 -0.000004756 0.000005088 0.000001236 20 1 0.000157952 -0.000048710 0.000032180 21 1 -0.000126378 -0.000054839 -0.000045514 ------------------------------------------------------------------- Cartesian Forces: Max 0.001457875 RMS 0.000306246 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 36 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9423488729 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= -0.000140 -0.000122 -0.000065 Rot= 1.000000 0.000014 -0.000016 0.000017 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) = -626.034843856 A.U. after 7 cycles NFock= 7 Conv=0.56D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51710235D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.48D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.44D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.39D-02 2.40D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.68D-04 1.23D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.88D-07 4.56D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.44D-10 1.70D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.29D-13 4.95D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.31D-16 1.87D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.50 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. ********************************************************************** Alpha occ. eigenvalues -- -66.10925 -24.64789 -10.17196 -10.17099 -10.16607 Alpha occ. eigenvalues -- -10.16068 -10.15281 -10.15257 -5.27926 -3.64005 Alpha occ. eigenvalues -- -3.63657 -3.63584 -1.16480 -0.80773 -0.76039 Alpha occ. eigenvalues -- -0.71202 -0.65206 -0.62000 -0.57006 -0.51460 Alpha occ. eigenvalues -- -0.47206 -0.46751 -0.44943 -0.44112 -0.43054 Alpha occ. eigenvalues -- -0.41330 -0.40920 -0.39039 -0.37087 -0.36564 Alpha occ. eigenvalues -- -0.35583 -0.35473 -0.34009 -0.33068 -0.28825 Alpha occ. eigenvalues -- -0.28369 Alpha virt. eigenvalues -- -0.00750 0.00509 0.01398 0.01890 0.03329 Alpha virt. eigenvalues -- 0.03658 0.04073 0.05092 0.05545 0.05891 Alpha virt. eigenvalues -- 0.06267 0.07217 0.08212 0.08559 0.08833 Alpha virt. eigenvalues -- 0.09909 0.10346 0.10761 0.11356 0.11576 Alpha virt. eigenvalues -- 0.11925 0.12465 0.12821 0.13471 0.14437 Alpha virt. eigenvalues -- 0.14674 0.15240 0.15688 0.16241 0.16399 Alpha virt. eigenvalues -- 0.17213 0.18166 0.20085 0.20521 0.20804 Alpha virt. eigenvalues -- 0.21164 0.22856 0.22937 0.24348 0.24916 Alpha virt. eigenvalues -- 0.25685 0.26260 0.26764 0.28073 0.29525 Alpha virt. eigenvalues -- 0.30325 0.30509 0.30920 0.32879 0.33456 Alpha virt. eigenvalues -- 0.33969 0.35550 0.36176 0.36943 0.37664 Alpha virt. eigenvalues -- 0.39790 0.41173 0.42056 0.42227 0.43500 Alpha virt. eigenvalues -- 0.44422 0.46193 0.46717 0.47220 0.48917 Alpha virt. eigenvalues -- 0.51192 0.51325 0.52115 0.54724 0.55174 Alpha virt. eigenvalues -- 0.55724 0.57275 0.58145 0.60242 0.60997 Alpha virt. eigenvalues -- 0.62156 0.62985 0.63665 0.63858 0.65073 Alpha virt. eigenvalues -- 0.66340 0.67073 0.67308 0.70546 0.70843 Alpha virt. eigenvalues -- 0.71892 0.72296 0.73394 0.74243 0.75054 Alpha virt. eigenvalues -- 0.75449 0.76411 0.77445 0.80284 0.80947 Alpha virt. eigenvalues -- 0.83230 0.85854 0.86596 0.88240 0.89289 Alpha virt. eigenvalues -- 0.92245 0.94207 0.95523 0.97481 0.98451 Alpha virt. eigenvalues -- 1.04014 1.05328 1.06682 1.08533 1.08996 Alpha virt. eigenvalues -- 1.13130 1.14717 1.15505 1.18221 1.18913 Alpha virt. eigenvalues -- 1.23267 1.23877 1.25417 1.27083 1.28442 Alpha virt. eigenvalues -- 1.29366 1.31112 1.32946 1.35476 1.36873 Alpha virt. eigenvalues -- 1.38139 1.38561 1.39945 1.43532 1.44076 Alpha virt. eigenvalues -- 1.46093 1.47585 1.48641 1.51015 1.52491 Alpha virt. eigenvalues -- 1.57085 1.65122 1.68290 1.69483 1.72958 Alpha virt. eigenvalues -- 1.73827 1.77901 1.79958 1.80536 1.82417 Alpha virt. eigenvalues -- 1.84243 1.86633 1.87270 1.88204 1.89842 Alpha virt. eigenvalues -- 1.91679 1.93566 1.98034 1.99828 2.02068 Alpha virt. eigenvalues -- 2.02914 2.07625 2.09219 2.12059 2.14102 Alpha virt. eigenvalues -- 2.16232 2.18148 2.19692 2.21565 2.22850 Alpha virt. eigenvalues -- 2.23727 2.25734 2.27134 2.28551 2.30686 Alpha virt. eigenvalues -- 2.32555 2.33602 2.35004 2.37484 2.38621 Alpha virt. eigenvalues -- 2.39612 2.42649 2.43658 2.46194 2.47163 Alpha virt. eigenvalues -- 2.51807 2.56412 2.57162 2.60864 2.64554 Alpha virt. eigenvalues -- 2.70298 2.73798 2.75564 2.76797 2.78094 Alpha virt. eigenvalues -- 2.79962 2.80964 2.81533 2.83467 2.84803 Alpha virt. eigenvalues -- 2.87140 2.90111 2.91217 2.98234 3.03595 Alpha virt. eigenvalues -- 3.11972 3.20663 3.21783 3.23755 3.26808 Alpha virt. eigenvalues -- 3.27623 3.28766 3.29417 3.32947 3.35976 Alpha virt. eigenvalues -- 3.40720 3.41969 3.44150 3.44793 3.47442 Alpha virt. eigenvalues -- 3.49577 3.51216 3.52589 3.54705 3.55481 Alpha virt. eigenvalues -- 3.55908 3.58786 3.60680 3.60847 3.63605 Alpha virt. eigenvalues -- 3.65345 3.65863 3.69922 3.72949 3.73954 Alpha virt. eigenvalues -- 3.80085 3.81737 3.85880 3.90927 3.93765 Alpha virt. eigenvalues -- 4.18884 4.19654 4.21109 4.23292 4.23927 Alpha virt. eigenvalues -- 4.27807 4.31096 4.39555 4.41425 4.42207 Alpha virt. eigenvalues -- 4.46355 5.97222 6.40390 6.43807 6.49433 Alpha virt. eigenvalues -- 9.10151 9.10293 9.23270 9.27063 9.46467 Alpha virt. eigenvalues -- 11.54718 11.66554 11.74037 23.85181 23.89534 Alpha virt. eigenvalues -- 23.96521 23.99468 24.01395 24.04324 66.89345 Alpha virt. eigenvalues -- 141.47456 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.761176 0.238263 0.014253 -0.053697 0.042249 -0.024162 2 Si 0.238263 11.529909 0.298078 -0.063553 -0.042642 0.001732 3 C 0.014253 0.298078 5.728798 0.092879 -0.067042 0.012178 4 C -0.053697 -0.063553 0.092879 5.301358 0.125278 -0.032656 5 C 0.042249 -0.042642 -0.067042 0.125278 5.383105 0.399142 6 H -0.024162 0.001732 0.012178 -0.032656 0.399142 0.608651 7 H -0.081703 0.018597 -0.009778 -0.049593 0.463878 -0.040310 8 H -0.008255 0.014310 -0.070006 0.453351 -0.054495 -0.008771 9 H 0.018793 0.003683 -0.018903 0.396436 -0.042655 -0.000697 10 H -0.015262 -0.006572 0.400783 -0.056285 0.020238 -0.000147 11 H 0.000979 -0.034287 0.383844 -0.018299 0.013591 -0.000186 12 F 0.049288 0.290337 0.017303 -0.008147 -0.025389 -0.000070 13 C -0.029444 0.267113 -0.077990 0.071308 -0.017413 -0.000998 14 C 0.042851 -0.113196 -0.003608 0.004159 -0.016713 -0.000153 15 H -0.001579 -0.002529 -0.000600 -0.000471 -0.000458 0.000001 16 H 0.000498 0.007080 0.000720 0.000312 -0.000077 -0.000000 17 H -0.005010 0.000175 -0.002007 -0.000510 0.002038 0.000007 18 H -0.000498 -0.031397 -0.010864 0.001013 0.001538 0.000008 19 H -0.000938 0.001519 0.007553 -0.006361 -0.001755 0.000031 20 H 0.396372 -0.029258 -0.001292 0.014171 -0.015632 -0.001321 21 H 0.373957 -0.010544 -0.014259 0.013330 -0.035376 -0.012370 7 8 9 10 11 12 1 C -0.081703 -0.008255 0.018793 -0.015262 0.000979 0.049288 2 Si 0.018597 0.014310 0.003683 -0.006572 -0.034287 0.290337 3 C -0.009778 -0.070006 -0.018903 0.400783 0.383844 0.017303 4 C -0.049593 0.453351 0.396436 -0.056285 -0.018299 -0.008147 5 C 0.463878 -0.054495 -0.042655 0.020238 0.013591 -0.025389 6 H -0.040310 -0.008771 -0.000697 -0.000147 -0.000186 -0.000070 7 H 0.588012 0.007967 -0.007832 0.000813 -0.000246 -0.000651 8 H 0.007967 0.604639 -0.040338 0.007614 -0.010805 -0.000154 9 H -0.007832 -0.040338 0.604962 -0.011542 -0.000668 -0.000045 10 H 0.000813 0.007614 -0.011542 0.563078 -0.030089 -0.001545 11 H -0.000246 -0.010805 -0.000668 -0.030089 0.575107 0.000668 12 F -0.000651 -0.000154 -0.000045 -0.001545 0.000668 9.253303 13 C 0.000837 -0.001130 -0.001453 -0.001269 0.001468 -0.023473 14 C -0.000692 -0.000126 0.000347 -0.001713 0.002813 -0.020180 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003342 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000016 -0.000233 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000520 18 H 0.000003 0.000057 -0.000001 0.000029 0.001408 -0.003732 19 H 0.000000 0.000171 0.000022 0.000037 0.000432 0.002367 20 H -0.008452 -0.000140 -0.000178 0.000020 0.000007 -0.002600 21 H 0.007512 0.001014 -0.000134 -0.000136 -0.000177 0.000629 13 14 15 16 17 18 1 C -0.029444 0.042851 -0.001579 0.000498 -0.005010 -0.000498 2 Si 0.267113 -0.113196 -0.002529 0.007080 0.000175 -0.031397 3 C -0.077990 -0.003608 -0.000600 0.000720 -0.002007 -0.010864 4 C 0.071308 0.004159 -0.000471 0.000312 -0.000510 0.001013 5 C -0.017413 -0.016713 -0.000458 -0.000077 0.002038 0.001538 6 H -0.000998 -0.000153 0.000001 -0.000000 0.000007 0.000008 7 H 0.000837 -0.000692 0.000003 -0.000000 0.000006 0.000003 8 H -0.001130 -0.000126 0.000003 -0.000001 0.000010 0.000057 9 H -0.001453 0.000347 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001269 -0.001713 0.000006 0.000004 0.000001 0.000029 11 H 0.001468 0.002813 0.000005 -0.000016 0.000015 0.001408 12 F -0.023473 -0.020180 0.003342 -0.000233 -0.000520 -0.003732 13 C 5.539233 0.074735 -0.069692 -0.029180 -0.046079 0.413311 14 C 0.074735 5.337580 0.444640 0.396401 0.415459 -0.026718 15 H -0.069692 0.444640 0.547828 -0.030921 -0.031401 -0.005118 16 H -0.029180 0.396401 -0.030921 0.586841 -0.032547 -0.007453 17 H -0.046079 0.415459 -0.031401 -0.032547 0.577040 0.007509 18 H 0.413311 -0.026718 -0.005118 -0.007453 0.007509 0.572335 19 H 0.377656 -0.039581 0.007447 -0.007841 -0.005904 -0.035269 20 H -0.004180 0.001958 0.000074 0.000009 -0.000207 -0.000100 21 H 0.009867 -0.002952 0.000087 -0.000100 0.000595 -0.000046 19 20 21 1 C -0.000938 0.396372 0.373957 2 Si 0.001519 -0.029258 -0.010544 3 C 0.007553 -0.001292 -0.014259 4 C -0.006361 0.014171 0.013330 5 C -0.001755 -0.015632 -0.035376 6 H 0.000031 -0.001321 -0.012370 7 H 0.000000 -0.008452 0.007512 8 H 0.000171 -0.000140 0.001014 9 H 0.000022 -0.000178 -0.000134 10 H 0.000037 0.000020 -0.000136 11 H 0.000432 0.000007 -0.000177 12 F 0.002367 -0.002600 0.000629 13 C 0.377656 -0.004180 0.009867 14 C -0.039581 0.001958 -0.002952 15 H 0.007447 0.000074 0.000087 16 H -0.007841 0.000009 -0.000100 17 H -0.005904 -0.000207 0.000595 18 H -0.035269 -0.000100 -0.000046 19 H 0.579787 0.000101 -0.000069 20 H 0.000101 0.561061 -0.031805 21 H -0.000069 -0.031805 0.578038 Mulliken charges: 1 1 C -0.718130 2 Si 1.663183 3 C -0.680041 4 C -0.184022 5 C -0.131412 6 H 0.100090 7 H 0.111629 8 H 0.105084 9 H 0.100204 10 H 0.131935 11 H 0.114436 12 F -0.530495 13 C -0.453229 14 C -0.495310 15 H 0.139330 16 H 0.116505 17 H 0.121329 18 H 0.123985 19 H 0.120597 20 H 0.121393 21 H 0.122940 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473798 2 Si 1.663183 3 C -0.433670 4 C 0.021266 5 C 0.080307 12 F -0.530495 13 C -0.208646 14 C -0.118146 APT charges: 1 1 C -0.294207 2 Si 1.580818 3 C -0.291216 4 C 0.115258 5 C 0.120492 6 H -0.059626 7 H -0.039927 8 H -0.044861 9 H -0.054495 10 H -0.019813 11 H -0.002898 12 F -0.695675 13 C -0.276920 14 C 0.090199 15 H -0.006883 16 H -0.045986 17 H -0.014494 18 H -0.026419 19 H -0.014173 20 H -0.008661 21 H -0.010514 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313382 2 Si 1.580818 3 C -0.313927 4 C 0.015903 5 C 0.020940 12 F -0.695675 13 C -0.317512 14 C 0.022836 Electronic spatial extent (au): = 1312.6475 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3875 Y= 0.5030 Z= -1.7679 Tot= 1.8784 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2887 YY= -57.9210 ZZ= -60.6491 XY= 0.3257 XZ= -1.9572 YZ= 1.3176 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3309 YY= 0.6986 ZZ= -2.0295 XY= 0.3257 XZ= -1.9572 YZ= 1.3176 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0078 YYY= -6.4571 ZZZ= 4.9947 XYY= 2.0933 XXY= -3.3701 XXZ= 4.3911 XZZ= -1.1950 YZZ= 2.0654 YYZ= 3.0914 XYZ= 2.3903 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.8222 YYYY= -363.4039 ZZZZ= -289.0052 XXXY= -7.8065 XXXZ= 3.7631 YYYX= -6.3520 YYYZ= -8.9340 ZZZX= 2.2416 ZZZY= -3.1495 XXYY= -256.3678 XXZZ= -241.9409 YYZZ= -107.1533 XXYZ= -5.0860 YYXZ= 1.6700 ZZXY= 1.3823 N-N= 4.849423488729D+02 E-N=-2.446234990135D+03 KE= 6.240392626603D+02 Exact polarizability: 108.076 0.773 88.510 -0.639 2.806 80.905 Approx polarizability: 132.854 -0.454 124.783 -0.215 0.458 122.116 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011369 -0.000026303 0.000023385 2 14 0.000021821 -0.000041780 -0.000111191 3 6 -0.000010305 0.000020807 0.000012875 4 6 0.000008841 -0.000018065 -0.000001792 5 6 -0.000025929 -0.000015273 -0.000019301 6 1 0.000004066 0.000005126 0.000004257 7 1 0.000010510 0.000005754 0.000004903 8 1 0.000003444 0.000001130 0.000001202 9 1 -0.000003444 0.000009742 0.000005256 10 1 -0.000007604 -0.000005429 -0.000008282 11 1 0.000006957 -0.000002831 0.000005418 12 9 0.000013948 -0.000001484 0.000039304 13 6 -0.000055842 -0.000047568 -0.000044581 14 6 -0.001486290 -0.001222927 -0.000620309 15 1 0.000506855 0.000583752 -0.000067197 16 1 0.000323108 0.000490594 0.000442293 17 1 0.000691488 0.000163108 0.000265032 18 1 0.000017357 0.000007281 0.000053141 19 1 -0.000012924 0.000050684 0.000016148 20 1 0.000004642 0.000024638 -0.000017605 21 1 0.000000671 0.000019044 0.000017044 ------------------------------------------------------------------- Cartesian Forces: Max 0.001486290 RMS 0.000304545 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 37 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9347250745 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= 0.000140 0.000122 0.000065 Rot= 1.000000 -0.000014 0.000016 -0.000016 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) = -626.034843829 A.U. after 7 cycles NFock= 7 Conv=0.55D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51625643D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.47D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.42D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.35D-02 2.38D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.66D-04 1.11D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.86D-07 4.57D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.41D-10 1.70D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.26D-13 4.91D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.27D-16 1.82D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.49 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. ********************************************************************** Alpha occ. eigenvalues -- -66.10935 -24.64785 -10.17199 -10.17100 -10.16590 Alpha occ. eigenvalues -- -10.16095 -10.15279 -10.15263 -5.27936 -3.64015 Alpha occ. eigenvalues -- -3.63667 -3.63594 -1.16475 -0.80775 -0.76049 Alpha occ. eigenvalues -- -0.71204 -0.65214 -0.62053 -0.57007 -0.51461 Alpha occ. eigenvalues -- -0.47207 -0.46752 -0.44905 -0.44069 -0.43050 Alpha occ. eigenvalues -- -0.41330 -0.40888 -0.39136 -0.37112 -0.36564 Alpha occ. eigenvalues -- -0.35545 -0.35470 -0.34008 -0.33069 -0.28831 Alpha occ. eigenvalues -- -0.28376 Alpha virt. eigenvalues -- -0.00748 0.00509 0.01395 0.01890 0.03323 Alpha virt. eigenvalues -- 0.03656 0.04071 0.05095 0.05550 0.05897 Alpha virt. eigenvalues -- 0.06265 0.07218 0.08217 0.08568 0.08833 Alpha virt. eigenvalues -- 0.09914 0.10347 0.10761 0.11369 0.11563 Alpha virt. eigenvalues -- 0.11921 0.12471 0.12825 0.13474 0.14439 Alpha virt. eigenvalues -- 0.14670 0.15239 0.15684 0.16222 0.16389 Alpha virt. eigenvalues -- 0.17182 0.18170 0.20074 0.20573 0.20808 Alpha virt. eigenvalues -- 0.21156 0.22854 0.22945 0.24353 0.24944 Alpha virt. eigenvalues -- 0.25731 0.26264 0.26754 0.28090 0.29523 Alpha virt. eigenvalues -- 0.30318 0.30518 0.30937 0.32919 0.33450 Alpha virt. eigenvalues -- 0.33968 0.35503 0.36206 0.36941 0.37651 Alpha virt. eigenvalues -- 0.39804 0.41181 0.42065 0.42243 0.43502 Alpha virt. eigenvalues -- 0.44428 0.46182 0.46703 0.47211 0.48890 Alpha virt. eigenvalues -- 0.51212 0.51367 0.52148 0.54717 0.55204 Alpha virt. eigenvalues -- 0.55727 0.57315 0.58157 0.60237 0.60985 Alpha virt. eigenvalues -- 0.62149 0.63008 0.63700 0.63863 0.65073 Alpha virt. eigenvalues -- 0.66348 0.67079 0.67333 0.70554 0.70851 Alpha virt. eigenvalues -- 0.71908 0.72298 0.73434 0.74243 0.75180 Alpha virt. eigenvalues -- 0.75437 0.76403 0.77445 0.80242 0.80919 Alpha virt. eigenvalues -- 0.83211 0.85831 0.86577 0.88217 0.89258 Alpha virt. eigenvalues -- 0.92236 0.93936 0.95546 0.97452 0.98396 Alpha virt. eigenvalues -- 1.04004 1.05351 1.06651 1.08591 1.09087 Alpha virt. eigenvalues -- 1.13117 1.14720 1.15549 1.18234 1.18985 Alpha virt. eigenvalues -- 1.23369 1.23906 1.25477 1.27040 1.28441 Alpha virt. eigenvalues -- 1.29370 1.31042 1.32949 1.35476 1.36879 Alpha virt. eigenvalues -- 1.38139 1.38589 1.39969 1.43580 1.44089 Alpha virt. eigenvalues -- 1.46170 1.47783 1.48720 1.51056 1.52527 Alpha virt. eigenvalues -- 1.57165 1.65096 1.68294 1.69483 1.72975 Alpha virt. eigenvalues -- 1.73744 1.77998 1.80088 1.80546 1.82438 Alpha virt. eigenvalues -- 1.84333 1.86738 1.87277 1.88561 1.89917 Alpha virt. eigenvalues -- 1.91685 1.93570 1.98013 1.99949 2.02070 Alpha virt. eigenvalues -- 2.02901 2.07581 2.09196 2.11944 2.14059 Alpha virt. eigenvalues -- 2.16061 2.18061 2.19673 2.21534 2.22853 Alpha virt. eigenvalues -- 2.23660 2.25767 2.27159 2.28603 2.30698 Alpha virt. eigenvalues -- 2.32581 2.33703 2.35013 2.37672 2.38646 Alpha virt. eigenvalues -- 2.39591 2.42732 2.43736 2.46782 2.47464 Alpha virt. eigenvalues -- 2.51815 2.56415 2.57226 2.60934 2.64386 Alpha virt. eigenvalues -- 2.70535 2.73790 2.75525 2.76755 2.78120 Alpha virt. eigenvalues -- 2.80060 2.80923 2.81557 2.83498 2.84863 Alpha virt. eigenvalues -- 2.87086 2.90130 2.91203 2.98217 3.03606 Alpha virt. eigenvalues -- 3.12086 3.20625 3.21831 3.23660 3.26754 Alpha virt. eigenvalues -- 3.27643 3.28576 3.29503 3.32887 3.35968 Alpha virt. eigenvalues -- 3.40467 3.41802 3.43887 3.44674 3.47380 Alpha virt. eigenvalues -- 3.49555 3.50952 3.52615 3.54737 3.55479 Alpha virt. eigenvalues -- 3.55922 3.58766 3.60679 3.60860 3.63601 Alpha virt. eigenvalues -- 3.65352 3.65861 3.69917 3.72945 3.73959 Alpha virt. eigenvalues -- 3.80087 3.81727 3.85853 3.90926 3.93726 Alpha virt. eigenvalues -- 4.18917 4.19770 4.21182 4.23172 4.23660 Alpha virt. eigenvalues -- 4.27803 4.31092 4.39763 4.41862 4.42219 Alpha virt. eigenvalues -- 4.46365 5.97232 6.40391 6.43806 6.49437 Alpha virt. eigenvalues -- 9.10152 9.10299 9.23271 9.27074 9.46465 Alpha virt. eigenvalues -- 11.54707 11.66565 11.74043 23.85184 23.89533 Alpha virt. eigenvalues -- 23.96530 23.99489 24.01545 24.04327 66.89344 Alpha virt. eigenvalues -- 141.47465 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.761084 0.239202 0.014070 -0.053727 0.042235 -0.024231 2 Si 0.239202 11.528658 0.297358 -0.062987 -0.043000 0.001744 3 C 0.014070 0.297358 5.730377 0.092732 -0.066913 0.012138 4 C -0.053727 -0.062987 0.092732 5.300819 0.125414 -0.032573 5 C 0.042235 -0.043000 -0.066913 0.125414 5.383211 0.399155 6 H -0.024231 0.001744 0.012138 -0.032573 0.399155 0.608628 7 H -0.081801 0.018648 -0.009855 -0.049479 0.463857 -0.040308 8 H -0.008217 0.014310 -0.070043 0.453445 -0.054600 -0.008768 9 H 0.018756 0.003652 -0.018860 0.396392 -0.042586 -0.000700 10 H -0.015226 -0.006609 0.400838 -0.056283 0.020181 -0.000147 11 H 0.000931 -0.034139 0.383548 -0.018200 0.013610 -0.000186 12 F 0.049200 0.290598 0.017306 -0.008230 -0.025352 -0.000069 13 C -0.030670 0.268837 -0.076803 0.070737 -0.016838 -0.000997 14 C 0.043209 -0.112287 -0.003851 0.004089 -0.016839 -0.000150 15 H -0.001312 -0.003168 -0.000642 -0.000445 -0.000477 0.000001 16 H 0.000500 0.007050 0.000737 0.000302 -0.000075 -0.000000 17 H -0.005035 0.000057 -0.001996 -0.000469 0.001886 0.000007 18 H -0.000496 -0.031457 -0.010978 0.001054 0.001517 0.000008 19 H -0.000856 0.001163 0.007440 -0.006304 -0.001782 0.000031 20 H 0.396546 -0.029335 -0.001276 0.014132 -0.015694 -0.001315 21 H 0.374042 -0.010451 -0.014328 0.013425 -0.035523 -0.012366 7 8 9 10 11 12 1 C -0.081801 -0.008217 0.018756 -0.015226 0.000931 0.049200 2 Si 0.018648 0.014310 0.003652 -0.006609 -0.034139 0.290598 3 C -0.009855 -0.070043 -0.018860 0.400838 0.383548 0.017306 4 C -0.049479 0.453445 0.396392 -0.056283 -0.018200 -0.008230 5 C 0.463857 -0.054600 -0.042586 0.020181 0.013610 -0.025352 6 H -0.040308 -0.008768 -0.000700 -0.000147 -0.000186 -0.000069 7 H 0.588016 0.007966 -0.007835 0.000815 -0.000246 -0.000652 8 H 0.007966 0.604604 -0.040325 0.007613 -0.010806 -0.000154 9 H -0.007835 -0.040325 0.604936 -0.011537 -0.000670 -0.000045 10 H 0.000815 0.007613 -0.011537 0.563007 -0.030089 -0.001549 11 H -0.000246 -0.010806 -0.000670 -0.030089 0.575134 0.000671 12 F -0.000652 -0.000154 -0.000045 -0.001549 0.000671 9.253100 13 C 0.000842 -0.001126 -0.001454 -0.001250 0.001466 -0.023534 14 C -0.000692 -0.000117 0.000349 -0.001716 0.002833 -0.020189 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003253 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000235 17 H 0.000006 0.000009 0.000000 0.000001 0.000015 -0.000497 18 H 0.000003 0.000057 -0.000001 0.000029 0.001409 -0.003713 19 H 0.000001 0.000171 0.000022 0.000037 0.000434 0.002366 20 H -0.008449 -0.000139 -0.000178 0.000020 0.000007 -0.002601 21 H 0.007513 0.001011 -0.000134 -0.000136 -0.000176 0.000631 13 14 15 16 17 18 1 C -0.030670 0.043209 -0.001312 0.000500 -0.005035 -0.000496 2 Si 0.268837 -0.112287 -0.003168 0.007050 0.000057 -0.031457 3 C -0.076803 -0.003851 -0.000642 0.000737 -0.001996 -0.010978 4 C 0.070737 0.004089 -0.000445 0.000302 -0.000469 0.001054 5 C -0.016838 -0.016839 -0.000477 -0.000075 0.001886 0.001517 6 H -0.000997 -0.000150 0.000001 -0.000000 0.000007 0.000008 7 H 0.000842 -0.000692 0.000003 -0.000000 0.000006 0.000003 8 H -0.001126 -0.000117 0.000003 -0.000001 0.000009 0.000057 9 H -0.001454 0.000349 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001250 -0.001716 0.000006 0.000004 0.000001 0.000029 11 H 0.001466 0.002833 0.000005 -0.000015 0.000015 0.001409 12 F -0.023534 -0.020189 0.003253 -0.000235 -0.000497 -0.003713 13 C 5.536660 0.070844 -0.068968 -0.028355 -0.045511 0.413493 14 C 0.070844 5.341274 0.445267 0.396137 0.415815 -0.026815 15 H -0.068968 0.445267 0.548140 -0.031394 -0.032127 -0.005072 16 H -0.028355 0.396137 -0.031394 0.586981 -0.032960 -0.007425 17 H -0.045511 0.415815 -0.032127 -0.032960 0.577260 0.007469 18 H 0.413493 -0.026815 -0.005072 -0.007425 0.007469 0.572160 19 H 0.378135 -0.039684 0.007402 -0.007809 -0.005863 -0.035158 20 H -0.004167 0.001985 0.000071 0.000008 -0.000199 -0.000100 21 H 0.009776 -0.002876 0.000086 -0.000100 0.000592 -0.000046 19 20 21 1 C -0.000856 0.396546 0.374042 2 Si 0.001163 -0.029335 -0.010451 3 C 0.007440 -0.001276 -0.014328 4 C -0.006304 0.014132 0.013425 5 C -0.001782 -0.015694 -0.035523 6 H 0.000031 -0.001315 -0.012366 7 H 0.000001 -0.008449 0.007513 8 H 0.000171 -0.000139 0.001011 9 H 0.000022 -0.000178 -0.000134 10 H 0.000037 0.000020 -0.000136 11 H 0.000434 0.000007 -0.000176 12 F 0.002366 -0.002601 0.000631 13 C 0.378135 -0.004167 0.009776 14 C -0.039684 0.001985 -0.002876 15 H 0.007402 0.000071 0.000086 16 H -0.007809 0.000008 -0.000100 17 H -0.005863 -0.000199 0.000592 18 H -0.035158 -0.000100 -0.000046 19 H 0.579465 0.000099 -0.000064 20 H 0.000099 0.561051 -0.031825 21 H -0.000064 -0.031825 0.577926 Mulliken charges: 1 1 C -0.718205 2 Si 1.662156 3 C -0.680999 4 C -0.183843 5 C -0.131387 6 H 0.100097 7 H 0.111647 8 H 0.105108 9 H 0.100220 10 H 0.131991 11 H 0.114463 12 F -0.530304 13 C -0.451117 14 C -0.496587 15 H 0.139369 16 H 0.116652 17 H 0.121539 18 H 0.124061 19 H 0.120755 20 H 0.121360 21 H 0.123023 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473822 2 Si 1.662156 3 C -0.434545 4 C 0.021485 5 C 0.080357 12 F -0.530304 13 C -0.206301 14 C -0.119027 APT charges: 1 1 C -0.294139 2 Si 1.581500 3 C -0.291159 4 C 0.115270 5 C 0.120433 6 H -0.059598 7 H -0.039925 8 H -0.044844 9 H -0.054469 10 H -0.019739 11 H -0.002931 12 F -0.695623 13 C -0.276703 14 C 0.092033 15 H -0.008376 16 H -0.047505 17 H -0.015834 18 H -0.025716 19 H -0.013502 20 H -0.008663 21 H -0.010510 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313311 2 Si 1.581500 3 C -0.313829 4 C 0.015957 5 C 0.020910 12 F -0.695623 13 C -0.315921 14 C 0.020317 Electronic spatial extent (au): = 1312.8596 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3882 Y= 0.5056 Z= -1.7660 Tot= 1.8775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2600 YY= -57.9044 ZZ= -60.6639 XY= 0.3640 XZ= -1.9343 YZ= 1.3315 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3494 YY= 0.7050 ZZ= -2.0544 XY= 0.3640 XZ= -1.9343 YZ= 1.3315 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1665 YYY= -6.4785 ZZZ= 4.9909 XYY= 2.1468 XXY= -3.1711 XXZ= 4.4939 XZZ= -1.2748 YZZ= 2.0498 YYZ= 3.0997 XYZ= 2.4207 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.0502 YYYY= -363.3763 ZZZZ= -288.9492 XXXY= -6.9890 XXXZ= 4.1711 YYYX= -6.3991 YYYZ= -8.8995 ZZZX= 2.2972 ZZZY= -3.1388 XXYY= -256.1147 XXZZ= -242.2566 YYZZ= -107.1585 XXYZ= -5.0271 YYXZ= 1.6715 ZZXY= 1.3330 N-N= 4.849347250745D+02 E-N=-2.446217574865D+03 KE= 6.240394961220D+02 Exact polarizability: 108.077 0.786 88.511 -0.627 2.806 80.896 Approx polarizability: 132.844 -0.436 124.773 -0.203 0.464 122.090 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011074 0.000025824 -0.000022680 2 14 -0.000022728 0.000041646 0.000111592 3 6 0.000010912 -0.000021209 -0.000014107 4 6 -0.000008608 0.000017577 0.000001181 5 6 0.000025537 0.000014138 0.000019384 6 1 -0.000004648 -0.000006200 -0.000003739 7 1 -0.000010940 -0.000007508 -0.000005027 8 1 -0.000003165 -0.000000952 -0.000001588 9 1 0.000003852 -0.000010645 -0.000006324 10 1 0.000008279 0.000004493 0.000006762 11 1 -0.000006053 0.000003098 -0.000006855 12 9 -0.000013898 0.000000551 -0.000040027 13 6 0.000050916 0.000044006 0.000042144 14 6 0.001508497 0.001242713 0.000631538 15 1 -0.000513046 -0.000582514 0.000055793 16 1 -0.000334248 -0.000489993 -0.000436114 17 1 -0.000691193 -0.000174947 -0.000264766 18 1 -0.000016806 -0.000006252 -0.000053621 19 1 0.000013101 -0.000049263 -0.000016101 20 1 -0.000005515 -0.000025627 0.000018581 21 1 -0.000001322 -0.000018936 -0.000016024 ------------------------------------------------------------------- Cartesian Forces: Max 0.001508497 RMS 0.000308085 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 37 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9362248476 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= -0.000073 -0.000151 -0.000053 Rot= 1.000000 -0.000001 -0.000006 -0.000006 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) = -626.034843225 A.U. after 7 cycles NFock= 7 Conv=0.34D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.52134357D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.48D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.44D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.38D-02 2.39D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.68D-04 1.14D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.88D-07 4.59D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.42D-10 1.69D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.28D-13 4.92D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.29D-16 1.83D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.49 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. ********************************************************************** Alpha occ. eigenvalues -- -66.10931 -24.64788 -10.17196 -10.17096 -10.16600 Alpha occ. eigenvalues -- -10.16081 -10.15285 -10.15260 -5.27932 -3.64011 Alpha occ. eigenvalues -- -3.63663 -3.63590 -1.16479 -0.80770 -0.76047 Alpha occ. eigenvalues -- -0.71202 -0.65208 -0.62037 -0.57001 -0.51459 Alpha occ. eigenvalues -- -0.47197 -0.46755 -0.44888 -0.44101 -0.43063 Alpha occ. eigenvalues -- -0.41341 -0.40908 -0.39099 -0.37127 -0.36591 Alpha occ. eigenvalues -- -0.35537 -0.35444 -0.33994 -0.33072 -0.28836 Alpha occ. eigenvalues -- -0.28367 Alpha virt. eigenvalues -- -0.00749 0.00509 0.01397 0.01888 0.03328 Alpha virt. eigenvalues -- 0.03658 0.04073 0.05097 0.05547 0.05890 Alpha virt. eigenvalues -- 0.06265 0.07218 0.08215 0.08567 0.08833 Alpha virt. eigenvalues -- 0.09908 0.10342 0.10761 0.11363 0.11569 Alpha virt. eigenvalues -- 0.11922 0.12473 0.12825 0.13469 0.14437 Alpha virt. eigenvalues -- 0.14672 0.15233 0.15693 0.16227 0.16393 Alpha virt. eigenvalues -- 0.17190 0.18150 0.20087 0.20546 0.20806 Alpha virt. eigenvalues -- 0.21178 0.22858 0.22941 0.24357 0.24944 Alpha virt. eigenvalues -- 0.25715 0.26263 0.26753 0.28050 0.29531 Alpha virt. eigenvalues -- 0.30321 0.30504 0.30946 0.32908 0.33486 Alpha virt. eigenvalues -- 0.33952 0.35523 0.36161 0.36931 0.37672 Alpha virt. eigenvalues -- 0.39801 0.41167 0.42072 0.42223 0.43513 Alpha virt. eigenvalues -- 0.44423 0.46186 0.46700 0.47216 0.48911 Alpha virt. eigenvalues -- 0.51188 0.51355 0.52141 0.54709 0.55183 Alpha virt. eigenvalues -- 0.55727 0.57309 0.58151 0.60246 0.60985 Alpha virt. eigenvalues -- 0.62134 0.62980 0.63707 0.63863 0.65066 Alpha virt. eigenvalues -- 0.66361 0.67093 0.67318 0.70555 0.70820 Alpha virt. eigenvalues -- 0.71898 0.72302 0.73433 0.74236 0.75124 Alpha virt. eigenvalues -- 0.75482 0.76416 0.77418 0.80254 0.80945 Alpha virt. eigenvalues -- 0.83220 0.85833 0.86592 0.88253 0.89255 Alpha virt. eigenvalues -- 0.92236 0.94003 0.95525 0.97457 0.98486 Alpha virt. eigenvalues -- 1.04004 1.05329 1.06699 1.08549 1.09045 Alpha virt. eigenvalues -- 1.13140 1.14715 1.15535 1.18223 1.18892 Alpha virt. eigenvalues -- 1.23331 1.23905 1.25429 1.27057 1.28444 Alpha virt. eigenvalues -- 1.29386 1.31057 1.32937 1.35456 1.36899 Alpha virt. eigenvalues -- 1.38112 1.38580 1.39958 1.43554 1.44107 Alpha virt. eigenvalues -- 1.46127 1.47704 1.48702 1.51039 1.52526 Alpha virt. eigenvalues -- 1.57124 1.65286 1.68190 1.69494 1.72948 Alpha virt. eigenvalues -- 1.73737 1.77985 1.80030 1.80583 1.82407 Alpha virt. eigenvalues -- 1.84311 1.86769 1.87212 1.88365 1.89855 Alpha virt. eigenvalues -- 1.91606 1.93594 1.97966 1.99885 2.02065 Alpha virt. eigenvalues -- 2.02936 2.07613 2.09205 2.12014 2.14074 Alpha virt. eigenvalues -- 2.16129 2.18139 2.19653 2.21559 2.22824 Alpha virt. eigenvalues -- 2.23674 2.25760 2.27164 2.28467 2.30694 Alpha virt. eigenvalues -- 2.32674 2.33718 2.35004 2.37598 2.38601 Alpha virt. eigenvalues -- 2.39620 2.42679 2.43734 2.46552 2.47282 Alpha virt. eigenvalues -- 2.51822 2.56413 2.57174 2.60897 2.64431 Alpha virt. eigenvalues -- 2.70411 2.73749 2.75499 2.76788 2.78115 Alpha virt. eigenvalues -- 2.80012 2.80952 2.81564 2.83436 2.84903 Alpha virt. eigenvalues -- 2.87111 2.90067 2.91182 2.98278 3.03600 Alpha virt. eigenvalues -- 3.12021 3.20657 3.21703 3.23648 3.26723 Alpha virt. eigenvalues -- 3.27760 3.28704 3.29528 3.32949 3.35984 Alpha virt. eigenvalues -- 3.40606 3.41857 3.44003 3.44740 3.47457 Alpha virt. eigenvalues -- 3.49572 3.51079 3.52584 3.54685 3.55504 Alpha virt. eigenvalues -- 3.55926 3.58773 3.60686 3.60827 3.63659 Alpha virt. eigenvalues -- 3.65344 3.65871 3.69916 3.72990 3.73919 Alpha virt. eigenvalues -- 3.80047 3.81777 3.85808 3.90955 3.93752 Alpha virt. eigenvalues -- 4.18892 4.19664 4.21138 4.23241 4.23715 Alpha virt. eigenvalues -- 4.27879 4.31087 4.39679 4.41750 4.42240 Alpha virt. eigenvalues -- 4.46270 5.97209 6.40389 6.43805 6.49432 Alpha virt. eigenvalues -- 9.10150 9.10292 9.23277 9.27063 9.46468 Alpha virt. eigenvalues -- 11.54725 11.66573 11.74050 23.85178 23.89554 Alpha virt. eigenvalues -- 23.96535 23.99472 24.01516 24.04308 66.89346 Alpha virt. eigenvalues -- 141.47434 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.764371 0.239731 0.013203 -0.054537 0.041581 -0.024188 2 Si 0.239731 11.527952 0.297619 -0.062628 -0.043729 0.001814 3 C 0.013203 0.297619 5.728796 0.092981 -0.066207 0.012071 4 C -0.054537 -0.062628 0.092981 5.300708 0.126190 -0.032466 5 C 0.041581 -0.043729 -0.066207 0.126190 5.382282 0.399088 6 H -0.024188 0.001814 0.012071 -0.032466 0.399088 0.608631 7 H -0.081800 0.018618 -0.009784 -0.049665 0.464066 -0.040383 8 H -0.008225 0.014229 -0.070024 0.453509 -0.054556 -0.008775 9 H 0.018850 0.003573 -0.018754 0.396408 -0.042676 -0.000689 10 H -0.015133 -0.006598 0.400854 -0.056216 0.020076 -0.000145 11 H 0.001097 -0.034241 0.383822 -0.018262 0.013464 -0.000184 12 F 0.049255 0.290438 0.017310 -0.008208 -0.025387 -0.000070 13 C -0.031037 0.268777 -0.076747 0.070643 -0.016689 -0.000997 14 C 0.043351 -0.112266 -0.003937 0.004079 -0.016851 -0.000152 15 H -0.001407 -0.002961 -0.000627 -0.000448 -0.000473 0.000001 16 H 0.000482 0.007081 0.000724 0.000306 -0.000071 -0.000000 17 H -0.005008 0.000040 -0.001990 -0.000483 0.001944 0.000007 18 H -0.000456 -0.031776 -0.010924 0.001078 0.001517 0.000008 19 H -0.000725 0.001016 0.007486 -0.006249 -0.001853 0.000031 20 H 0.396297 -0.029289 -0.001369 0.014247 -0.016061 -0.001341 21 H 0.372979 -0.010488 -0.014348 0.013597 -0.035196 -0.012414 7 8 9 10 11 12 1 C -0.081800 -0.008225 0.018850 -0.015133 0.001097 0.049255 2 Si 0.018618 0.014229 0.003573 -0.006598 -0.034241 0.290438 3 C -0.009784 -0.070024 -0.018754 0.400854 0.383822 0.017310 4 C -0.049665 0.453509 0.396408 -0.056216 -0.018262 -0.008208 5 C 0.464066 -0.054556 -0.042676 0.020076 0.013464 -0.025387 6 H -0.040383 -0.008775 -0.000689 -0.000145 -0.000184 -0.000070 7 H 0.588127 0.007968 -0.007836 0.000810 -0.000246 -0.000647 8 H 0.007968 0.604639 -0.040403 0.007608 -0.010807 -0.000154 9 H -0.007836 -0.040403 0.604958 -0.011524 -0.000665 -0.000045 10 H 0.000810 0.007608 -0.011524 0.563055 -0.030199 -0.001554 11 H -0.000246 -0.010807 -0.000665 -0.030199 0.575204 0.000670 12 F -0.000647 -0.000154 -0.000045 -0.001554 0.000670 9.253317 13 C 0.000839 -0.001122 -0.001444 -0.001251 0.001396 -0.023424 14 C -0.000695 -0.000120 0.000349 -0.001709 0.002852 -0.020223 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003296 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000233 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000511 18 H 0.000003 0.000057 -0.000001 0.000028 0.001416 -0.003738 19 H 0.000000 0.000167 0.000022 0.000038 0.000436 0.002366 20 H -0.008423 -0.000137 -0.000181 0.000020 0.000006 -0.002590 21 H 0.007516 0.001006 -0.000142 -0.000139 -0.000181 0.000630 13 14 15 16 17 18 1 C -0.031037 0.043351 -0.001407 0.000482 -0.005008 -0.000456 2 Si 0.268777 -0.112266 -0.002961 0.007081 0.000040 -0.031776 3 C -0.076747 -0.003937 -0.000627 0.000724 -0.001990 -0.010924 4 C 0.070643 0.004079 -0.000448 0.000306 -0.000483 0.001078 5 C -0.016689 -0.016851 -0.000473 -0.000071 0.001944 0.001517 6 H -0.000997 -0.000152 0.000001 -0.000000 0.000007 0.000008 7 H 0.000839 -0.000695 0.000003 -0.000000 0.000006 0.000003 8 H -0.001122 -0.000120 0.000003 -0.000001 0.000010 0.000057 9 H -0.001444 0.000349 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001251 -0.001709 0.000006 0.000004 0.000001 0.000028 11 H 0.001396 0.002852 0.000005 -0.000015 0.000015 0.001416 12 F -0.023424 -0.020223 0.003296 -0.000233 -0.000511 -0.003738 13 C 5.537052 0.072505 -0.069278 -0.028638 -0.045869 0.413511 14 C 0.072505 5.339096 0.445083 0.396108 0.415851 -0.026313 15 H -0.069278 0.445083 0.547944 -0.031150 -0.031844 -0.005120 16 H -0.028638 0.396108 -0.031150 0.586882 -0.032701 -0.007417 17 H -0.045869 0.415851 -0.031844 -0.032701 0.576997 0.007481 18 H 0.413511 -0.026313 -0.005120 -0.007417 0.007481 0.572444 19 H 0.378031 -0.039241 0.007413 -0.007810 -0.005909 -0.035722 20 H -0.004149 0.001943 0.000072 0.000009 -0.000198 -0.000100 21 H 0.009960 -0.003019 0.000085 -0.000099 0.000589 -0.000050 19 20 21 1 C -0.000725 0.396297 0.372979 2 Si 0.001016 -0.029289 -0.010488 3 C 0.007486 -0.001369 -0.014348 4 C -0.006249 0.014247 0.013597 5 C -0.001853 -0.016061 -0.035196 6 H 0.000031 -0.001341 -0.012414 7 H 0.000000 -0.008423 0.007516 8 H 0.000167 -0.000137 0.001006 9 H 0.000022 -0.000181 -0.000142 10 H 0.000038 0.000020 -0.000139 11 H 0.000436 0.000006 -0.000181 12 F 0.002366 -0.002590 0.000630 13 C 0.378031 -0.004149 0.009960 14 C -0.039241 0.001943 -0.003019 15 H 0.007413 0.000072 0.000085 16 H -0.007810 0.000009 -0.000099 17 H -0.005909 -0.000198 0.000589 18 H -0.035722 -0.000100 -0.000050 19 H 0.579799 0.000098 -0.000083 20 H 0.000098 0.560856 -0.031078 21 H -0.000083 -0.031078 0.577850 Mulliken charges: 1 1 C -0.718682 2 Si 1.663088 3 C -0.680153 4 C -0.184584 5 C -0.130462 6 H 0.100153 7 H 0.111524 8 H 0.105127 9 H 0.100202 10 H 0.131967 11 H 0.114417 12 F -0.530496 13 C -0.452069 14 C -0.496692 15 H 0.139396 16 H 0.116540 17 H 0.121574 18 H 0.124073 19 H 0.120686 20 H 0.121367 21 H 0.123024 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.474290 2 Si 1.663088 3 C -0.433770 4 C 0.020745 5 C 0.081215 12 F -0.530496 13 C -0.207310 14 C -0.119182 APT charges: 1 1 C -0.294396 2 Si 1.581095 3 C -0.291119 4 C 0.115190 5 C 0.120632 6 H -0.059729 7 H -0.040100 8 H -0.044954 9 H -0.054545 10 H -0.019816 11 H -0.003014 12 F -0.695632 13 C -0.276521 14 C 0.091054 15 H -0.007599 16 H -0.046698 17 H -0.015066 18 H -0.026438 19 H -0.014159 20 H -0.008174 21 H -0.010011 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.312582 2 Si 1.581095 3 C -0.313949 4 C 0.015691 5 C 0.020804 12 F -0.695632 13 C -0.317118 14 C 0.021691 Electronic spatial extent (au): = 1312.7687 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3871 Y= 0.5000 Z= -1.7678 Tot= 1.8775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2725 YY= -57.9327 ZZ= -60.6372 XY= 0.3437 XZ= -1.9502 YZ= 1.3365 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3416 YY= 0.6814 ZZ= -2.0231 XY= 0.3437 XZ= -1.9502 YZ= 1.3365 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1289 YYY= -6.5483 ZZZ= 5.0042 XYY= 2.1136 XXY= -3.2411 XXZ= 4.4257 XZZ= -1.2207 YZZ= 2.0694 YYZ= 3.0857 XYZ= 2.4244 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.3671 YYYY= -363.5477 ZZZZ= -288.9872 XXXY= -7.3247 XXXZ= 3.9718 YYYX= -6.3122 YYYZ= -8.9470 ZZZX= 2.2386 ZZZY= -3.0999 XXYY= -256.2296 XXZZ= -242.0675 YYZZ= -107.1029 XXYZ= -5.0108 YYXZ= 1.6553 ZZXY= 1.2953 N-N= 4.849362248476D+02 E-N=-2.446221371886D+03 KE= 6.240391142574D+02 Exact polarizability: 108.070 0.760 88.493 -0.633 2.821 80.921 Approx polarizability: 132.840 -0.478 124.744 -0.205 0.494 122.149 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000646259 -0.000950994 -0.000002464 2 14 -0.000081895 -0.000058680 -0.000015093 3 6 0.000023773 -0.000187133 -0.000041674 4 6 -0.000146952 0.000083957 -0.000052609 5 6 -0.000025709 -0.000195556 0.000061494 6 1 0.000076813 0.000011502 -0.000063944 7 1 0.000051809 -0.000042571 0.000013509 8 1 0.000092410 -0.000016612 0.000009124 9 1 0.000010753 -0.000034054 0.000066360 10 1 -0.000029031 0.000107618 0.000071769 11 1 0.000024794 0.000091140 -0.000077742 12 9 -0.000000427 0.000018679 0.000006333 13 6 -0.000119358 -0.000496693 -0.000552508 14 6 0.000145673 0.000030256 -0.000022226 15 1 -0.000039455 -0.000065687 -0.000004425 16 1 0.000006154 0.000021530 -0.000015511 17 1 -0.000034013 -0.000011509 -0.000052608 18 1 0.000151034 0.000019912 0.000534629 19 1 -0.000100300 0.000532463 0.000134323 20 1 0.000315206 0.000572683 -0.000524089 21 1 0.000324980 0.000569748 0.000527353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000950994 RMS 0.000256244 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 38 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9407769656 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= 0.000073 0.000151 0.000053 Rot= 1.000000 0.000001 0.000006 0.000006 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) = -626.034843207 A.U. after 7 cycles NFock= 7 Conv=0.35D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51191412D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.47D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.41D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.36D-02 2.40D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.23D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.86D-07 4.54D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.43D-10 1.71D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.27D-13 4.93D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.29D-16 1.86D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.50 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. ********************************************************************** Alpha occ. eigenvalues -- -66.10929 -24.64786 -10.17199 -10.17104 -10.16596 Alpha occ. eigenvalues -- -10.16082 -10.15276 -10.15260 -5.27930 -3.64009 Alpha occ. eigenvalues -- -3.63661 -3.63589 -1.16476 -0.80778 -0.76041 Alpha occ. eigenvalues -- -0.71205 -0.65212 -0.62016 -0.57012 -0.51462 Alpha occ. eigenvalues -- -0.47217 -0.46747 -0.44960 -0.44080 -0.43042 Alpha occ. eigenvalues -- -0.41318 -0.40900 -0.39075 -0.37073 -0.36537 Alpha occ. eigenvalues -- -0.35591 -0.35500 -0.34022 -0.33065 -0.28820 Alpha occ. eigenvalues -- -0.28377 Alpha virt. eigenvalues -- -0.00749 0.00509 0.01396 0.01892 0.03323 Alpha virt. eigenvalues -- 0.03655 0.04071 0.05090 0.05548 0.05898 Alpha virt. eigenvalues -- 0.06266 0.07217 0.08215 0.08560 0.08833 Alpha virt. eigenvalues -- 0.09915 0.10351 0.10761 0.11361 0.11570 Alpha virt. eigenvalues -- 0.11924 0.12464 0.12821 0.13476 0.14438 Alpha virt. eigenvalues -- 0.14672 0.15246 0.15679 0.16236 0.16395 Alpha virt. eigenvalues -- 0.17205 0.18186 0.20073 0.20548 0.20806 Alpha virt. eigenvalues -- 0.21143 0.22852 0.22941 0.24344 0.24918 Alpha virt. eigenvalues -- 0.25701 0.26260 0.26765 0.28112 0.29517 Alpha virt. eigenvalues -- 0.30321 0.30523 0.30911 0.32889 0.33420 Alpha virt. eigenvalues -- 0.33986 0.35529 0.36220 0.36954 0.37645 Alpha virt. eigenvalues -- 0.39792 0.41187 0.42050 0.42246 0.43489 Alpha virt. eigenvalues -- 0.44429 0.46190 0.46721 0.47215 0.48895 Alpha virt. eigenvalues -- 0.51207 0.51343 0.52126 0.54733 0.55195 Alpha virt. eigenvalues -- 0.55724 0.57282 0.58152 0.60233 0.60997 Alpha virt. eigenvalues -- 0.62171 0.63015 0.63657 0.63858 0.65081 Alpha virt. eigenvalues -- 0.66327 0.67059 0.67324 0.70544 0.70874 Alpha virt. eigenvalues -- 0.71904 0.72293 0.73396 0.74249 0.75110 Alpha virt. eigenvalues -- 0.75403 0.76397 0.77472 0.80272 0.80922 Alpha virt. eigenvalues -- 0.83223 0.85853 0.86582 0.88205 0.89291 Alpha virt. eigenvalues -- 0.92247 0.94142 0.95544 0.97474 0.98363 Alpha virt. eigenvalues -- 1.04014 1.05351 1.06636 1.08574 1.09039 Alpha virt. eigenvalues -- 1.13107 1.14722 1.15518 1.18232 1.19006 Alpha virt. eigenvalues -- 1.23305 1.23877 1.25465 1.27065 1.28439 Alpha virt. eigenvalues -- 1.29350 1.31095 1.32958 1.35496 1.36854 Alpha virt. eigenvalues -- 1.38167 1.38569 1.39956 1.43558 1.44059 Alpha virt. eigenvalues -- 1.46138 1.47665 1.48653 1.51030 1.52490 Alpha virt. eigenvalues -- 1.57126 1.64937 1.68400 1.69476 1.72979 Alpha virt. eigenvalues -- 1.73828 1.77920 1.80014 1.80498 1.82447 Alpha virt. eigenvalues -- 1.84268 1.86611 1.87330 1.88385 1.89901 Alpha virt. eigenvalues -- 1.91764 1.93533 1.98082 1.99882 2.02072 Alpha virt. eigenvalues -- 2.02884 2.07593 2.09210 2.11991 2.14089 Alpha virt. eigenvalues -- 2.16167 2.18064 2.19713 2.21537 2.22880 Alpha virt. eigenvalues -- 2.23709 2.25740 2.27126 2.28682 2.30690 Alpha virt. eigenvalues -- 2.32459 2.33587 2.35013 2.37562 2.38664 Alpha virt. eigenvalues -- 2.39589 2.42711 2.43669 2.46466 2.47319 Alpha virt. eigenvalues -- 2.51801 2.56416 2.57219 2.60903 2.64506 Alpha virt. eigenvalues -- 2.70416 2.73845 2.75586 2.76761 2.78096 Alpha virt. eigenvalues -- 2.80012 2.80940 2.81527 2.83529 2.84762 Alpha virt. eigenvalues -- 2.87115 2.90174 2.91238 2.98166 3.03605 Alpha virt. eigenvalues -- 3.12039 3.20629 3.21911 3.23765 3.26838 Alpha virt. eigenvalues -- 3.27503 3.28642 3.29390 3.32885 3.35959 Alpha virt. eigenvalues -- 3.40576 3.41913 3.44033 3.44720 3.47367 Alpha virt. eigenvalues -- 3.49562 3.51079 3.52620 3.54752 3.55456 Alpha virt. eigenvalues -- 3.55908 3.58780 3.60668 3.60886 3.63545 Alpha virt. eigenvalues -- 3.65354 3.65855 3.69923 3.72905 3.73993 Alpha virt. eigenvalues -- 3.80126 3.81688 3.85926 3.90901 3.93741 Alpha virt. eigenvalues -- 4.18906 4.19752 4.21144 4.23230 4.23884 Alpha virt. eigenvalues -- 4.27721 4.31102 4.39646 4.41534 4.42185 Alpha virt. eigenvalues -- 4.46458 5.97247 6.40392 6.43808 6.49438 Alpha virt. eigenvalues -- 9.10152 9.10301 9.23264 9.27074 9.46464 Alpha virt. eigenvalues -- 11.54701 11.66548 11.74031 23.85186 23.89511 Alpha virt. eigenvalues -- 23.96516 23.99485 24.01430 24.04342 66.89343 Alpha virt. eigenvalues -- 141.47488 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.757982 0.237732 0.015097 -0.052902 0.042907 -0.024205 2 Si 0.237732 11.530624 0.297813 -0.063906 -0.041915 0.001660 3 C 0.015097 0.297813 5.730439 0.092614 -0.067749 0.012246 4 C -0.052902 -0.063906 0.092614 5.301500 0.124490 -0.032762 5 C 0.042907 -0.041915 -0.067749 0.124490 5.384025 0.399212 6 H -0.024205 0.001660 0.012246 -0.032762 0.399212 0.608648 7 H -0.081714 0.018629 -0.009848 -0.049413 0.463680 -0.040235 8 H -0.008249 0.014393 -0.070028 0.453286 -0.054535 -0.008764 9 H 0.018703 0.003761 -0.019010 0.396420 -0.042566 -0.000709 10 H -0.015352 -0.006585 0.400762 -0.056349 0.020342 -0.000149 11 H 0.000815 -0.034187 0.383564 -0.018234 0.013737 -0.000187 12 F 0.049225 0.290505 0.017300 -0.008171 -0.025353 -0.000070 13 C -0.029070 0.267200 -0.078058 0.071405 -0.017569 -0.000999 14 C 0.042709 -0.113236 -0.003527 0.004172 -0.016699 -0.000151 15 H -0.001485 -0.002741 -0.000615 -0.000468 -0.000462 0.000001 16 H 0.000516 0.007047 0.000734 0.000308 -0.000082 -0.000000 17 H -0.005034 0.000187 -0.002012 -0.000495 0.001980 0.000007 18 H -0.000538 -0.031082 -0.010918 0.000990 0.001539 0.000008 19 H -0.001070 0.001669 0.007508 -0.006418 -0.001686 0.000031 20 H 0.396579 -0.029298 -0.001198 0.014060 -0.015253 -0.001296 21 H 0.374971 -0.010495 -0.014237 0.013156 -0.035688 -0.012323 7 8 9 10 11 12 1 C -0.081714 -0.008249 0.018703 -0.015352 0.000815 0.049225 2 Si 0.018629 0.014393 0.003761 -0.006585 -0.034187 0.290505 3 C -0.009848 -0.070028 -0.019010 0.400762 0.383564 0.017300 4 C -0.049413 0.453286 0.396420 -0.056349 -0.018234 -0.008171 5 C 0.463680 -0.054535 -0.042566 0.020342 0.013737 -0.025353 6 H -0.040235 -0.008764 -0.000709 -0.000149 -0.000187 -0.000070 7 H 0.587905 0.007965 -0.007831 0.000818 -0.000246 -0.000655 8 H 0.007965 0.604603 -0.040260 0.007619 -0.010804 -0.000155 9 H -0.007831 -0.040260 0.604941 -0.011556 -0.000673 -0.000045 10 H 0.000818 0.007619 -0.011556 0.563031 -0.029979 -0.001539 11 H -0.000246 -0.010804 -0.000673 -0.029979 0.575038 0.000669 12 F -0.000655 -0.000155 -0.000045 -0.001539 0.000669 9.253089 13 C 0.000841 -0.001134 -0.001463 -0.001267 0.001538 -0.023587 14 C -0.000690 -0.000123 0.000347 -0.001720 0.002794 -0.020150 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003298 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000235 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000505 18 H 0.000003 0.000057 -0.000001 0.000030 0.001402 -0.003706 19 H 0.000001 0.000174 0.000022 0.000036 0.000430 0.002367 20 H -0.008479 -0.000142 -0.000176 0.000020 0.000007 -0.002609 21 H 0.007510 0.001018 -0.000126 -0.000133 -0.000172 0.000630 13 14 15 16 17 18 1 C -0.029070 0.042709 -0.001485 0.000516 -0.005034 -0.000538 2 Si 0.267200 -0.113236 -0.002741 0.007047 0.000187 -0.031082 3 C -0.078058 -0.003527 -0.000615 0.000734 -0.002012 -0.010918 4 C 0.071405 0.004172 -0.000468 0.000308 -0.000495 0.000990 5 C -0.017569 -0.016699 -0.000462 -0.000082 0.001980 0.001539 6 H -0.000999 -0.000151 0.000001 -0.000000 0.000007 0.000008 7 H 0.000841 -0.000690 0.000003 -0.000000 0.000006 0.000003 8 H -0.001134 -0.000123 0.000003 -0.000001 0.000010 0.000057 9 H -0.001463 0.000347 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001267 -0.001720 0.000006 0.000004 0.000001 0.000030 11 H 0.001538 0.002794 0.000005 -0.000015 0.000015 0.001402 12 F -0.023587 -0.020150 0.003298 -0.000235 -0.000505 -0.003706 13 C 5.538775 0.073096 -0.069377 -0.028905 -0.045716 0.413290 14 C 0.073096 5.339730 0.444839 0.396448 0.415430 -0.027221 15 H -0.069377 0.444839 0.548003 -0.031160 -0.031678 -0.005070 16 H -0.028905 0.396448 -0.031160 0.586922 -0.032802 -0.007459 17 H -0.045716 0.415430 -0.031678 -0.032802 0.577285 0.007496 18 H 0.413290 -0.027221 -0.005070 -0.007459 0.007496 0.572068 19 H 0.377748 -0.040022 0.007435 -0.007839 -0.005858 -0.034709 20 H -0.004197 0.001998 0.000073 0.000009 -0.000208 -0.000101 21 H 0.009686 -0.002814 0.000088 -0.000101 0.000599 -0.000042 19 20 21 1 C -0.001070 0.396579 0.374971 2 Si 0.001669 -0.029298 -0.010495 3 C 0.007508 -0.001198 -0.014237 4 C -0.006418 0.014060 0.013156 5 C -0.001686 -0.015253 -0.035688 6 H 0.000031 -0.001296 -0.012323 7 H 0.000001 -0.008479 0.007510 8 H 0.000174 -0.000142 0.001018 9 H 0.000022 -0.000176 -0.000126 10 H 0.000036 0.000020 -0.000133 11 H 0.000430 0.000007 -0.000172 12 F 0.002367 -0.002609 0.000630 13 C 0.377748 -0.004197 0.009686 14 C -0.040022 0.001998 -0.002814 15 H 0.007435 0.000073 0.000088 16 H -0.007839 0.000009 -0.000101 17 H -0.005858 -0.000208 0.000599 18 H -0.034709 -0.000101 -0.000042 19 H 0.579470 0.000103 -0.000049 20 H 0.000103 0.561284 -0.032559 21 H -0.000049 -0.032559 0.578152 Mulliken charges: 1 1 C -0.717617 2 Si 1.662223 3 C -0.680877 4 C -0.183282 5 C -0.132356 6 H 0.100036 7 H 0.111751 8 H 0.105066 9 H 0.100223 10 H 0.131959 11 H 0.114481 12 F -0.530302 13 C -0.452237 14 C -0.495213 15 H 0.139302 16 H 0.116614 17 H 0.121292 18 H 0.123965 19 H 0.120658 20 H 0.121384 21 H 0.122931 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473302 2 Si 1.662223 3 C -0.434436 4 C 0.022007 5 C 0.079431 12 F -0.530302 13 C -0.207614 14 C -0.118006 APT charges: 1 1 C -0.293974 2 Si 1.581225 3 C -0.291256 4 C 0.115337 5 C 0.120292 6 H -0.059493 7 H -0.039754 8 H -0.044750 9 H -0.054420 10 H -0.019735 11 H -0.002815 12 F -0.695668 13 C -0.277117 14 C 0.091221 15 H -0.007675 16 H -0.046805 17 H -0.015275 18 H -0.025691 19 H -0.013509 20 H -0.009137 21 H -0.011000 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.314111 2 Si 1.581225 3 C -0.313806 4 C 0.016167 5 C 0.021045 12 F -0.695668 13 C -0.316317 14 C 0.021466 Electronic spatial extent (au): = 1312.7380 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3884 Y= 0.5086 Z= -1.7659 Tot= 1.8783 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2755 YY= -57.8926 ZZ= -60.6758 XY= 0.3462 XZ= -1.9413 YZ= 1.3125 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3391 YY= 0.7220 ZZ= -2.0612 XY= 0.3462 XZ= -1.9413 YZ= 1.3125 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0491 YYY= -6.3868 ZZZ= 4.9815 XYY= 2.1271 XXY= -3.2998 XXZ= 4.4588 XZZ= -1.2484 YZZ= 2.0455 YYZ= 3.1053 XYZ= 2.3863 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.4873 YYYY= -363.2325 ZZZZ= -288.9687 XXXY= -7.4702 XXXZ= 3.9599 YYYX= -6.4361 YYYZ= -8.8871 ZZZX= 2.3003 ZZZY= -3.1887 XXYY= -256.2524 XXZZ= -242.1270 YYZZ= -107.2100 XXYZ= -5.1037 YYXZ= 1.6858 ZZXY= 1.4210 N-N= 4.849407769656D+02 E-N=-2.446231087663D+03 KE= 6.240396462047D+02 Exact polarizability: 108.082 0.798 88.528 -0.633 2.791 80.880 Approx polarizability: 132.856 -0.413 124.812 -0.213 0.428 122.058 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000652918 0.000962481 0.000003581 2 14 0.000082343 0.000059178 0.000014485 3 6 -0.000023222 0.000186549 0.000040648 4 6 0.000146944 -0.000084482 0.000051789 5 6 0.000023625 0.000194529 -0.000061345 6 1 -0.000077298 -0.000012655 0.000064506 7 1 -0.000052583 0.000040708 -0.000013577 8 1 -0.000092139 0.000016800 -0.000009402 9 1 -0.000010321 0.000033198 -0.000067364 10 1 0.000029742 -0.000108380 -0.000073445 11 1 -0.000023874 -0.000090692 0.000076409 12 9 0.000000387 -0.000019785 -0.000006664 13 6 0.000118933 0.000493876 0.000548041 14 6 -0.000145219 -0.000028698 0.000023164 15 1 0.000039287 0.000066344 0.000005100 16 1 -0.000006202 -0.000019658 0.000016441 17 1 0.000033529 0.000012631 0.000053935 18 1 -0.000151228 -0.000015249 -0.000534020 19 1 0.000101372 -0.000530811 -0.000130482 20 1 -0.000318820 -0.000580055 0.000519081 21 1 -0.000328174 -0.000575830 -0.000520882 ------------------------------------------------------------------- Cartesian Forces: Max 0.000962481 RMS 0.000257076 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 38 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9396142758 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= 0.000065 -0.000108 -0.000033 Rot= 1.000000 0.000018 -0.000008 -0.000001 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) = -626.034843141 A.U. after 7 cycles NFock= 7 Conv=0.37D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51980236D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.77D+01 1.48D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.44D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.31D-02 2.38D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.65D-04 1.08D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.83D-07 4.57D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.39D-10 1.70D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.24D-13 4.90D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.25D-16 1.83D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.49 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. ********************************************************************** Alpha occ. eigenvalues -- -66.10931 -24.64782 -10.17201 -10.17103 -10.16599 Alpha occ. eigenvalues -- -10.16077 -10.15277 -10.15255 -5.27932 -3.64011 Alpha occ. eigenvalues -- -3.63663 -3.63590 -1.16472 -0.80780 -0.76044 Alpha occ. eigenvalues -- -0.71204 -0.65214 -0.62034 -0.57013 -0.51469 Alpha occ. eigenvalues -- -0.47222 -0.46744 -0.44895 -0.44095 -0.43019 Alpha occ. eigenvalues -- -0.41316 -0.40898 -0.39092 -0.37079 -0.36564 Alpha occ. eigenvalues -- -0.35556 -0.35489 -0.34025 -0.33060 -0.28838 Alpha occ. eigenvalues -- -0.28383 Alpha virt. eigenvalues -- -0.00748 0.00511 0.01393 0.01893 0.03324 Alpha virt. eigenvalues -- 0.03653 0.04068 0.05095 0.05549 0.05897 Alpha virt. eigenvalues -- 0.06266 0.07218 0.08221 0.08563 0.08833 Alpha virt. eigenvalues -- 0.09916 0.10353 0.10767 0.11365 0.11570 Alpha virt. eigenvalues -- 0.11921 0.12469 0.12833 0.13474 0.14437 Alpha virt. eigenvalues -- 0.14672 0.15244 0.15689 0.16230 0.16387 Alpha virt. eigenvalues -- 0.17187 0.18154 0.20076 0.20546 0.20808 Alpha virt. eigenvalues -- 0.21141 0.22852 0.22940 0.24357 0.24928 Alpha virt. eigenvalues -- 0.25717 0.26268 0.26753 0.28112 0.29544 Alpha virt. eigenvalues -- 0.30346 0.30527 0.30955 0.32898 0.33464 Alpha virt. eigenvalues -- 0.33959 0.35520 0.36185 0.36945 0.37651 Alpha virt. eigenvalues -- 0.39796 0.41191 0.42078 0.42238 0.43492 Alpha virt. eigenvalues -- 0.44434 0.46186 0.46719 0.47207 0.48891 Alpha virt. eigenvalues -- 0.51247 0.51334 0.52137 0.54710 0.55176 Alpha virt. eigenvalues -- 0.55722 0.57299 0.58137 0.60233 0.60975 Alpha virt. eigenvalues -- 0.62149 0.62997 0.63669 0.63849 0.65060 Alpha virt. eigenvalues -- 0.66323 0.67081 0.67305 0.70567 0.70863 Alpha virt. eigenvalues -- 0.71909 0.72300 0.73424 0.74240 0.75120 Alpha virt. eigenvalues -- 0.75475 0.76408 0.77430 0.80270 0.80941 Alpha virt. eigenvalues -- 0.83204 0.85841 0.86581 0.88211 0.89273 Alpha virt. eigenvalues -- 0.92254 0.94021 0.95462 0.97454 0.98407 Alpha virt. eigenvalues -- 1.03983 1.05316 1.06682 1.08572 1.09058 Alpha virt. eigenvalues -- 1.13134 1.14725 1.15536 1.18229 1.18980 Alpha virt. eigenvalues -- 1.23321 1.23885 1.25515 1.27056 1.28424 Alpha virt. eigenvalues -- 1.29374 1.31134 1.32917 1.35487 1.36889 Alpha virt. eigenvalues -- 1.38163 1.38629 1.39958 1.43553 1.44072 Alpha virt. eigenvalues -- 1.46143 1.47650 1.48661 1.51011 1.52494 Alpha virt. eigenvalues -- 1.57097 1.65260 1.68327 1.69577 1.72966 Alpha virt. eigenvalues -- 1.73776 1.77964 1.80035 1.80563 1.82479 Alpha virt. eigenvalues -- 1.84331 1.86735 1.87339 1.88386 1.89861 Alpha virt. eigenvalues -- 1.91741 1.93583 1.97961 1.99878 2.02107 Alpha virt. eigenvalues -- 2.02852 2.07567 2.09174 2.12008 2.14060 Alpha virt. eigenvalues -- 2.16099 2.18054 2.19666 2.21507 2.22850 Alpha virt. eigenvalues -- 2.23720 2.25699 2.27158 2.28635 2.30689 Alpha virt. eigenvalues -- 2.32683 2.33738 2.35112 2.37603 2.38757 Alpha virt. eigenvalues -- 2.39605 2.42680 2.43761 2.46524 2.47307 Alpha virt. eigenvalues -- 2.51762 2.56360 2.57148 2.60931 2.64450 Alpha virt. eigenvalues -- 2.70410 2.73851 2.75531 2.76794 2.78101 Alpha virt. eigenvalues -- 2.80068 2.80970 2.81527 2.83432 2.84821 Alpha virt. eigenvalues -- 2.87158 2.90151 2.91219 2.98220 3.03557 Alpha virt. eigenvalues -- 3.12028 3.20635 3.22000 3.23666 3.26762 Alpha virt. eigenvalues -- 3.27762 3.28658 3.29439 3.32981 3.35957 Alpha virt. eigenvalues -- 3.40592 3.41867 3.43955 3.44698 3.47347 Alpha virt. eigenvalues -- 3.49600 3.51063 3.52605 3.54707 3.55480 Alpha virt. eigenvalues -- 3.55915 3.58752 3.60681 3.60884 3.63605 Alpha virt. eigenvalues -- 3.65336 3.65825 3.69903 3.72922 3.73981 Alpha virt. eigenvalues -- 3.80124 3.81668 3.85850 3.90871 3.93733 Alpha virt. eigenvalues -- 4.18899 4.19661 4.21118 4.23225 4.23745 Alpha virt. eigenvalues -- 4.27711 4.31057 4.39789 4.41748 4.42211 Alpha virt. eigenvalues -- 4.46507 5.97253 6.40392 6.43812 6.49443 Alpha virt. eigenvalues -- 9.10155 9.10303 9.23267 9.27075 9.46468 Alpha virt. eigenvalues -- 11.54693 11.66538 11.74005 23.85188 23.89555 Alpha virt. eigenvalues -- 23.96505 23.99517 24.01507 24.04355 66.89349 Alpha virt. eigenvalues -- 141.47514 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.760070 0.238061 0.015771 -0.053752 0.041807 -0.024264 2 Si 0.238061 11.529520 0.296659 -0.063178 -0.042116 0.001711 3 C 0.015771 0.296659 5.727023 0.093118 -0.066816 0.012095 4 C -0.053752 -0.063178 0.093118 5.301561 0.125046 -0.032638 5 C 0.041807 -0.042116 -0.066816 0.125046 5.383576 0.399228 6 H -0.024264 0.001711 0.012095 -0.032638 0.399228 0.608626 7 H -0.081745 0.018663 -0.009794 -0.049528 0.463713 -0.040184 8 H -0.008185 0.014439 -0.070117 0.453196 -0.054527 -0.008762 9 H 0.018802 0.003634 -0.018890 0.396434 -0.042747 -0.000718 10 H -0.015197 -0.006422 0.401401 -0.056298 0.019980 -0.000140 11 H 0.000843 -0.034121 0.384023 -0.017899 0.013515 -0.000183 12 F 0.049322 0.290297 0.017292 -0.008138 -0.025465 -0.000069 13 C -0.029611 0.267730 -0.077063 0.070963 -0.017234 -0.001000 14 C 0.042835 -0.112508 -0.003755 0.004260 -0.016836 -0.000148 15 H -0.001459 -0.002880 -0.000623 -0.000455 -0.000464 0.000001 16 H 0.000499 0.007058 0.000726 0.000305 -0.000079 -0.000000 17 H -0.005035 0.000115 -0.002004 -0.000485 0.001975 0.000007 18 H -0.000492 -0.031551 -0.010901 0.001045 0.001538 0.000008 19 H -0.000916 0.001163 0.007487 -0.006273 -0.001779 0.000031 20 H 0.396457 -0.029267 -0.001360 0.014133 -0.015357 -0.001315 21 H 0.374536 -0.010659 -0.014329 0.013422 -0.035665 -0.012359 7 8 9 10 11 12 1 C -0.081745 -0.008185 0.018802 -0.015197 0.000843 0.049322 2 Si 0.018663 0.014439 0.003634 -0.006422 -0.034121 0.290297 3 C -0.009794 -0.070117 -0.018890 0.401401 0.384023 0.017292 4 C -0.049528 0.453196 0.396434 -0.056298 -0.017899 -0.008138 5 C 0.463713 -0.054527 -0.042747 0.019980 0.013515 -0.025465 6 H -0.040184 -0.008762 -0.000718 -0.000140 -0.000183 -0.000069 7 H 0.587913 0.007966 -0.007825 0.000822 -0.000249 -0.000654 8 H 0.007966 0.604494 -0.040180 0.007617 -0.010823 -0.000155 9 H -0.007825 -0.040180 0.604940 -0.011504 -0.000655 -0.000046 10 H 0.000822 0.007617 -0.011504 0.563203 -0.030779 -0.001540 11 H -0.000249 -0.010823 -0.000655 -0.030779 0.575223 0.000665 12 F -0.000654 -0.000155 -0.000046 -0.001540 0.000665 9.253122 13 C 0.000843 -0.001164 -0.001458 -0.001285 0.001455 -0.023301 14 C -0.000690 -0.000128 0.000347 -0.001746 0.002801 -0.020249 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003295 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000233 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000508 18 H 0.000003 0.000057 -0.000001 0.000028 0.001410 -0.003735 19 H 0.000000 0.000171 0.000022 0.000039 0.000432 0.002366 20 H -0.008467 -0.000141 -0.000178 0.000022 0.000009 -0.002598 21 H 0.007516 0.001018 -0.000131 -0.000133 -0.000174 0.000626 13 14 15 16 17 18 1 C -0.029611 0.042835 -0.001459 0.000499 -0.005035 -0.000492 2 Si 0.267730 -0.112508 -0.002880 0.007058 0.000115 -0.031551 3 C -0.077063 -0.003755 -0.000623 0.000726 -0.002004 -0.010901 4 C 0.070963 0.004260 -0.000455 0.000305 -0.000485 0.001045 5 C -0.017234 -0.016836 -0.000464 -0.000079 0.001975 0.001538 6 H -0.001000 -0.000148 0.000001 -0.000000 0.000007 0.000008 7 H 0.000843 -0.000690 0.000003 -0.000000 0.000006 0.000003 8 H -0.001164 -0.000128 0.000003 -0.000001 0.000010 0.000057 9 H -0.001458 0.000347 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001285 -0.001746 0.000006 0.000004 0.000001 0.000028 11 H 0.001455 0.002801 0.000005 -0.000015 0.000015 0.001410 12 F -0.023301 -0.020249 0.003295 -0.000233 -0.000508 -0.003735 13 C 5.536993 0.073185 -0.069275 -0.028729 -0.045854 0.413379 14 C 0.073185 5.338958 0.445001 0.396216 0.415721 -0.026432 15 H -0.069275 0.445001 0.547922 -0.031127 -0.031806 -0.005115 16 H -0.028729 0.396216 -0.031127 0.586891 -0.032731 -0.007425 17 H -0.045854 0.415721 -0.031806 -0.032731 0.577156 0.007485 18 H 0.413379 -0.026432 -0.005115 -0.007425 0.007485 0.572466 19 H 0.378126 -0.039421 0.007416 -0.007807 -0.005902 -0.035633 20 H -0.004210 0.002006 0.000073 0.000009 -0.000206 -0.000101 21 H 0.009904 -0.002869 0.000087 -0.000101 0.000597 -0.000045 19 20 21 1 C -0.000916 0.396457 0.374536 2 Si 0.001163 -0.029267 -0.010659 3 C 0.007487 -0.001360 -0.014329 4 C -0.006273 0.014133 0.013422 5 C -0.001779 -0.015357 -0.035665 6 H 0.000031 -0.001315 -0.012359 7 H 0.000000 -0.008467 0.007516 8 H 0.000171 -0.000141 0.001018 9 H 0.000022 -0.000178 -0.000131 10 H 0.000039 0.000022 -0.000133 11 H 0.000432 0.000009 -0.000174 12 F 0.002366 -0.002598 0.000626 13 C 0.378126 -0.004210 0.009904 14 C -0.039421 0.002006 -0.002869 15 H 0.007416 0.000073 0.000087 16 H -0.007807 0.000009 -0.000101 17 H -0.005902 -0.000206 0.000597 18 H -0.035633 -0.000101 -0.000045 19 H 0.579744 0.000102 -0.000074 20 H 0.000102 0.561154 -0.032156 21 H -0.000074 -0.032156 0.578020 Mulliken charges: 1 1 C -0.718346 2 Si 1.663653 3 C -0.679943 4 C -0.184836 5 C -0.131294 6 H 0.100074 7 H 0.111687 8 H 0.105212 9 H 0.100155 10 H 0.131922 11 H 0.114503 12 F -0.530294 13 C -0.452395 14 C -0.496547 15 H 0.139391 16 H 0.116540 17 H 0.121443 18 H 0.124009 19 H 0.120705 20 H 0.121391 21 H 0.122969 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473986 2 Si 1.663653 3 C -0.433518 4 C 0.020531 5 C 0.080467 12 F -0.530294 13 C -0.207681 14 C -0.119173 APT charges: 1 1 C -0.294047 2 Si 1.581733 3 C -0.290936 4 C 0.115111 5 C 0.120442 6 H -0.059441 7 H -0.039706 8 H -0.044599 9 H -0.054280 10 H -0.020297 11 H -0.003350 12 F -0.695667 13 C -0.276522 14 C 0.091039 15 H -0.007572 16 H -0.046685 17 H -0.015133 18 H -0.026374 19 H -0.014079 20 H -0.008889 21 H -0.010748 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313684 2 Si 1.581733 3 C -0.314582 4 C 0.016231 5 C 0.021295 12 F -0.695667 13 C -0.316975 14 C 0.021648 Electronic spatial extent (au): = 1312.7603 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3886 Y= 0.5023 Z= -1.7688 Tot= 1.8793 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2691 YY= -57.8757 ZZ= -60.6722 XY= 0.3550 XZ= -1.9460 YZ= 1.3342 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3365 YY= 0.7300 ZZ= -2.0665 XY= 0.3550 XZ= -1.9460 YZ= 1.3342 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0858 YYY= -6.4974 ZZZ= 4.9961 XYY= 2.0769 XXY= -3.2687 XXZ= 4.4208 XZZ= -1.2035 YZZ= 2.0542 YYZ= 3.0815 XYZ= 2.4187 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.3376 YYYY= -363.1185 ZZZZ= -288.9628 XXXY= -7.3400 XXXZ= 3.9530 YYYX= -6.2705 YYYZ= -8.8825 ZZZX= 2.2345 ZZZY= -3.1645 XXYY= -256.1988 XXZZ= -242.0662 YYZZ= -107.2090 XXYZ= -5.0274 YYXZ= 1.6977 ZZXY= 1.2970 N-N= 4.849396142758D+02 E-N=-2.446229318470D+03 KE= 6.240398977823D+02 Exact polarizability: 108.032 0.790 88.553 -0.636 2.813 80.889 Approx polarizability: 132.782 -0.424 124.853 -0.212 0.478 122.070 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000315577 0.000428494 -0.000047683 2 14 0.000057518 -0.000075883 0.000016183 3 6 0.000145045 -0.001093928 0.000085841 4 6 0.000047899 -0.000251027 0.000090171 5 6 0.000213881 0.000112127 -0.000017340 6 1 -0.000094293 -0.000029172 0.000109133 7 1 -0.000139758 0.000059735 -0.000029377 8 1 -0.000160113 -0.000008566 -0.000019618 9 1 -0.000051826 0.000073699 -0.000153669 10 1 -0.000176889 0.000647430 0.000453352 11 1 0.000135072 0.000630483 -0.000500308 12 9 0.000004382 0.000012270 -0.000020839 13 6 -0.000092587 -0.000378686 -0.000447748 14 6 0.000065249 -0.000019540 -0.000045905 15 1 -0.000001648 -0.000018700 -0.000005906 16 1 0.000019426 0.000014621 0.000009753 17 1 -0.000018404 -0.000009175 -0.000018094 18 1 0.000123272 0.000018293 0.000433535 19 1 -0.000094665 0.000422156 0.000107474 20 1 -0.000165076 -0.000269229 0.000241828 21 1 -0.000132062 -0.000265402 -0.000240782 ------------------------------------------------------------------- Cartesian Forces: Max 0.001093928 RMS 0.000256513 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 39 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9373886900 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= -0.000065 0.000108 0.000033 Rot= 1.000000 -0.000018 0.000008 0.000001 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) = -626.034843170 A.U. after 7 cycles NFock= 7 Conv=0.38D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51307173D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.47D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.42D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.42D-02 2.41D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.69D-04 1.28D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.91D-07 4.56D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.46D-10 1.70D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.31D-13 4.96D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.33D-16 1.86D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.50 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. ********************************************************************** Alpha occ. eigenvalues -- -66.10929 -24.64793 -10.17193 -10.17097 -10.16598 Alpha occ. eigenvalues -- -10.16085 -10.15283 -10.15266 -5.27930 -3.64009 Alpha occ. eigenvalues -- -3.63661 -3.63588 -1.16483 -0.80768 -0.76044 Alpha occ. eigenvalues -- -0.71202 -0.65206 -0.62019 -0.57000 -0.51451 Alpha occ. eigenvalues -- -0.47191 -0.46759 -0.44953 -0.44085 -0.43085 Alpha occ. eigenvalues -- -0.41343 -0.40910 -0.39082 -0.37123 -0.36562 Alpha occ. eigenvalues -- -0.35585 -0.35441 -0.33992 -0.33076 -0.28817 Alpha occ. eigenvalues -- -0.28361 Alpha virt. eigenvalues -- -0.00750 0.00506 0.01401 0.01887 0.03327 Alpha virt. eigenvalues -- 0.03660 0.04076 0.05092 0.05546 0.05891 Alpha virt. eigenvalues -- 0.06265 0.07217 0.08208 0.08564 0.08832 Alpha virt. eigenvalues -- 0.09907 0.10340 0.10756 0.11359 0.11569 Alpha virt. eigenvalues -- 0.11925 0.12467 0.12813 0.13471 0.14439 Alpha virt. eigenvalues -- 0.14672 0.15236 0.15682 0.16233 0.16402 Alpha virt. eigenvalues -- 0.17208 0.18182 0.20084 0.20549 0.20803 Alpha virt. eigenvalues -- 0.21180 0.22858 0.22943 0.24344 0.24933 Alpha virt. eigenvalues -- 0.25700 0.26256 0.26765 0.28049 0.29504 Alpha virt. eigenvalues -- 0.30295 0.30499 0.30903 0.32899 0.33443 Alpha virt. eigenvalues -- 0.33979 0.35532 0.36197 0.36939 0.37665 Alpha virt. eigenvalues -- 0.39798 0.41163 0.42044 0.42233 0.43510 Alpha virt. eigenvalues -- 0.44418 0.46191 0.46700 0.47225 0.48915 Alpha virt. eigenvalues -- 0.51157 0.51355 0.52129 0.54731 0.55202 Alpha virt. eigenvalues -- 0.55729 0.57293 0.58165 0.60247 0.61007 Alpha virt. eigenvalues -- 0.62156 0.62998 0.63696 0.63873 0.65086 Alpha virt. eigenvalues -- 0.66364 0.67072 0.67337 0.70532 0.70831 Alpha virt. eigenvalues -- 0.71892 0.72293 0.73405 0.74245 0.75115 Alpha virt. eigenvalues -- 0.75411 0.76406 0.77460 0.80257 0.80925 Alpha virt. eigenvalues -- 0.83238 0.85845 0.86593 0.88248 0.89273 Alpha virt. eigenvalues -- 0.92228 0.94124 0.95609 0.97477 0.98441 Alpha virt. eigenvalues -- 1.04036 1.05363 1.06652 1.08556 1.09023 Alpha virt. eigenvalues -- 1.13113 1.14712 1.15518 1.18227 1.18918 Alpha virt. eigenvalues -- 1.23315 1.23897 1.25375 1.27066 1.28458 Alpha virt. eigenvalues -- 1.29361 1.31019 1.32977 1.35465 1.36864 Alpha virt. eigenvalues -- 1.38116 1.38520 1.39957 1.43560 1.44093 Alpha virt. eigenvalues -- 1.46123 1.47716 1.48694 1.51060 1.52523 Alpha virt. eigenvalues -- 1.57154 1.64964 1.68255 1.69395 1.72962 Alpha virt. eigenvalues -- 1.73791 1.77939 1.80013 1.80517 1.82367 Alpha virt. eigenvalues -- 1.84258 1.86608 1.87252 1.88357 1.89895 Alpha virt. eigenvalues -- 1.91627 1.93543 1.98085 1.99893 2.02032 Alpha virt. eigenvalues -- 2.02966 2.07638 2.09240 2.11995 2.14106 Alpha virt. eigenvalues -- 2.16196 2.18151 2.19699 2.21589 2.22852 Alpha virt. eigenvalues -- 2.23660 2.25802 2.27129 2.28518 2.30691 Alpha virt. eigenvalues -- 2.32461 2.33554 2.34919 2.37555 2.38511 Alpha virt. eigenvalues -- 2.39605 2.42710 2.43642 2.46488 2.47296 Alpha virt. eigenvalues -- 2.51861 2.56465 2.57245 2.60869 2.64488 Alpha virt. eigenvalues -- 2.70417 2.73737 2.75558 2.76756 2.78111 Alpha virt. eigenvalues -- 2.79957 2.80927 2.81556 2.83533 2.84846 Alpha virt. eigenvalues -- 2.87068 2.90088 2.91205 2.98227 3.03643 Alpha virt. eigenvalues -- 3.12032 3.20651 3.21619 3.23747 3.26797 Alpha virt. eigenvalues -- 3.27502 3.28690 3.29480 3.32847 3.35987 Alpha virt. eigenvalues -- 3.40591 3.41902 3.44085 3.44763 3.47476 Alpha virt. eigenvalues -- 3.49533 3.51094 3.52599 3.54732 3.55477 Alpha virt. eigenvalues -- 3.55919 3.58800 3.60667 3.60834 3.63599 Alpha virt. eigenvalues -- 3.65359 3.65905 3.69936 3.72973 3.73930 Alpha virt. eigenvalues -- 3.80050 3.81794 3.85888 3.90983 3.93761 Alpha virt. eigenvalues -- 4.18900 4.19756 4.21165 4.23247 4.23851 Alpha virt. eigenvalues -- 4.27891 4.31129 4.39553 4.41519 4.42215 Alpha virt. eigenvalues -- 4.46218 5.97203 6.40389 6.43801 6.49427 Alpha virt. eigenvalues -- 9.10148 9.10289 9.23273 9.27063 9.46464 Alpha virt. eigenvalues -- 11.54734 11.66582 11.74076 23.85177 23.89510 Alpha virt. eigenvalues -- 23.96546 23.99441 24.01439 24.04295 66.89340 Alpha virt. eigenvalues -- 141.47409 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.762213 0.239403 0.012512 -0.053655 0.042682 -0.024132 2 Si 0.239403 11.529054 0.298793 -0.063372 -0.043527 0.001765 3 C 0.012512 0.298793 5.732234 0.092500 -0.067146 0.012225 4 C -0.053655 -0.063372 0.092500 5.300611 0.125630 -0.032592 5 C 0.042682 -0.043527 -0.067146 0.125630 5.382755 0.399072 6 H -0.024132 0.001765 0.012225 -0.032592 0.399072 0.608653 7 H -0.081763 0.018583 -0.009841 -0.049544 0.464025 -0.040434 8 H -0.008288 0.014184 -0.069945 0.453609 -0.054571 -0.008776 9 H 0.018750 0.003699 -0.018872 0.396394 -0.042496 -0.000680 10 H -0.015288 -0.006749 0.400178 -0.056261 0.020439 -0.000154 11 H 0.001070 -0.034308 0.383344 -0.018596 0.013690 -0.000188 12 F 0.049162 0.290643 0.017311 -0.008238 -0.025274 -0.000070 13 C -0.030492 0.268243 -0.077741 0.071082 -0.017023 -0.000996 14 C 0.043227 -0.112994 -0.003711 0.003993 -0.016714 -0.000155 15 H -0.001433 -0.002822 -0.000619 -0.000461 -0.000471 0.000001 16 H 0.000499 0.007070 0.000731 0.000309 -0.000074 -0.000000 17 H -0.005008 0.000112 -0.001999 -0.000494 0.001950 0.000007 18 H -0.000502 -0.031308 -0.010940 0.001022 0.001518 0.000008 19 H -0.000880 0.001522 0.007507 -0.006394 -0.001758 0.000031 20 H 0.396450 -0.029326 -0.001204 0.014170 -0.015966 -0.001322 21 H 0.373451 -0.010333 -0.014255 0.013331 -0.035228 -0.012377 7 8 9 10 11 12 1 C -0.081763 -0.008288 0.018750 -0.015288 0.001070 0.049162 2 Si 0.018583 0.014184 0.003699 -0.006749 -0.034308 0.290643 3 C -0.009841 -0.069945 -0.018872 0.400178 0.383344 0.017311 4 C -0.049544 0.453609 0.396394 -0.056261 -0.018596 -0.008238 5 C 0.464025 -0.054571 -0.042496 0.020439 0.013690 -0.025274 6 H -0.040434 -0.008776 -0.000680 -0.000154 -0.000188 -0.000070 7 H 0.588117 0.007967 -0.007843 0.000807 -0.000243 -0.000649 8 H 0.007967 0.604754 -0.040484 0.007611 -0.010788 -0.000154 9 H -0.007843 -0.040484 0.604959 -0.011576 -0.000683 -0.000045 10 H 0.000807 0.007611 -0.011576 0.562916 -0.029406 -0.001554 11 H -0.000243 -0.010788 -0.000683 -0.029406 0.575042 0.000673 12 F -0.000649 -0.000154 -0.000045 -0.001554 0.000673 9.253281 13 C 0.000836 -0.001092 -0.001448 -0.001233 0.001480 -0.023704 14 C -0.000694 -0.000116 0.000349 -0.001682 0.002846 -0.020125 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003299 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000235 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000508 18 H 0.000003 0.000057 -0.000001 0.000030 0.001407 -0.003710 19 H 0.000001 0.000170 0.000022 0.000036 0.000434 0.002367 20 H -0.008434 -0.000138 -0.000179 0.000018 0.000005 -0.002602 21 H 0.007509 0.001006 -0.000137 -0.000139 -0.000179 0.000634 13 14 15 16 17 18 1 C -0.030492 0.043227 -0.001433 0.000499 -0.005008 -0.000502 2 Si 0.268243 -0.112994 -0.002822 0.007070 0.000112 -0.031308 3 C -0.077741 -0.003711 -0.000619 0.000731 -0.001999 -0.010940 4 C 0.071082 0.003993 -0.000461 0.000309 -0.000494 0.001022 5 C -0.017023 -0.016714 -0.000471 -0.000074 0.001950 0.001518 6 H -0.000996 -0.000155 0.000001 -0.000000 0.000007 0.000008 7 H 0.000836 -0.000694 0.000003 -0.000000 0.000006 0.000003 8 H -0.001092 -0.000116 0.000003 -0.000001 0.000010 0.000057 9 H -0.001448 0.000349 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001233 -0.001682 0.000006 0.000004 0.000001 0.000030 11 H 0.001480 0.002846 0.000005 -0.000015 0.000015 0.001407 12 F -0.023704 -0.020125 0.003299 -0.000235 -0.000508 -0.003710 13 C 5.538834 0.072406 -0.069379 -0.028814 -0.045729 0.413427 14 C 0.072406 5.339885 0.444920 0.396340 0.415558 -0.027104 15 H -0.069379 0.444920 0.548024 -0.031183 -0.031716 -0.005075 16 H -0.028814 0.396340 -0.031183 0.586913 -0.032772 -0.007452 17 H -0.045729 0.415558 -0.031716 -0.032772 0.577126 0.007492 18 H 0.413427 -0.027104 -0.005075 -0.007452 0.007492 0.572041 19 H 0.377660 -0.039844 0.007431 -0.007842 -0.005865 -0.034797 20 H -0.004138 0.001937 0.000072 0.000009 -0.000200 -0.000100 21 H 0.009740 -0.002961 0.000086 -0.000100 0.000590 -0.000047 19 20 21 1 C -0.000880 0.396450 0.373451 2 Si 0.001522 -0.029326 -0.010333 3 C 0.007507 -0.001204 -0.014255 4 C -0.006394 0.014170 0.013331 5 C -0.001758 -0.015966 -0.035228 6 H 0.000031 -0.001322 -0.012377 7 H 0.000001 -0.008434 0.007509 8 H 0.000170 -0.000138 0.001006 9 H 0.000022 -0.000179 -0.000137 10 H 0.000036 0.000018 -0.000139 11 H 0.000434 0.000005 -0.000179 12 F 0.002367 -0.002602 0.000634 13 C 0.377660 -0.004138 0.009740 14 C -0.039844 0.001937 -0.002961 15 H 0.007431 0.000072 0.000086 16 H -0.007842 0.000009 -0.000100 17 H -0.005865 -0.000200 0.000590 18 H -0.034797 -0.000100 -0.000047 19 H 0.579519 0.000098 -0.000059 20 H 0.000098 0.560965 -0.031476 21 H -0.000059 -0.031476 0.577953 Mulliken charges: 1 1 C -0.717976 2 Si 1.661667 3 C -0.681062 4 C -0.183045 5 C -0.131512 6 H 0.100114 7 H 0.111589 8 H 0.104980 9 H 0.100271 10 H 0.131995 11 H 0.114395 12 F -0.530503 13 C -0.451917 14 C -0.495362 15 H 0.139306 16 H 0.116614 17 H 0.121423 18 H 0.124030 19 H 0.120641 20 H 0.121360 21 H 0.122992 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473624 2 Si 1.661667 3 C -0.434672 4 C 0.022206 5 C 0.080191 12 F -0.530503 13 C -0.207246 14 C -0.118019 APT charges: 1 1 C -0.294305 2 Si 1.580587 3 C -0.291463 4 C 0.115417 5 C 0.120481 6 H -0.059782 7 H -0.040145 8 H -0.045107 9 H -0.054683 10 H -0.019243 11 H -0.002468 12 F -0.695633 13 C -0.277113 14 C 0.091238 15 H -0.007702 16 H -0.046818 17 H -0.015207 18 H -0.025757 19 H -0.013591 20 H -0.008433 21 H -0.010273 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313011 2 Si 1.580587 3 C -0.313173 4 C 0.015628 5 C 0.020553 12 F -0.695633 13 C -0.316462 14 C 0.021510 Electronic spatial extent (au): = 1312.7464 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3869 Y= 0.5064 Z= -1.7650 Tot= 1.8765 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2790 YY= -57.9497 ZZ= -60.6409 XY= 0.3349 XZ= -1.9455 YZ= 1.3148 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3442 YY= 0.6735 ZZ= -2.0177 XY= 0.3349 XZ= -1.9455 YZ= 1.3148 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0924 YYY= -6.4374 ZZZ= 4.9898 XYY= 2.1638 XXY= -3.2720 XXZ= 4.4637 XZZ= -1.2654 YZZ= 2.0616 YYZ= 3.1095 XYZ= 2.3919 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.5177 YYYY= -363.6611 ZZZZ= -288.9930 XXXY= -7.4558 XXXZ= 3.9787 YYYX= -6.4784 YYYZ= -8.9517 ZZZX= 2.3041 ZZZY= -3.1245 XXYY= -256.2835 XXZZ= -242.1286 YYZZ= -107.1041 XXYZ= -5.0869 YYXZ= 1.6436 ZZXY= 1.4188 N-N= 4.849373886900D+02 E-N=-2.446223142252D+03 KE= 6.240388624805D+02 Exact polarizability: 108.120 0.768 88.468 -0.630 2.799 80.912 Approx polarizability: 132.914 -0.467 124.704 -0.207 0.444 122.137 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000314601 -0.000426414 0.000048706 2 14 -0.000057512 0.000075119 -0.000016576 3 6 -0.000143713 0.001080830 -0.000086897 4 6 -0.000049245 0.000251099 -0.000091651 5 6 -0.000214953 -0.000112991 0.000017743 6 1 0.000093880 0.000027911 -0.000108651 7 1 0.000139368 -0.000061513 0.000029067 8 1 0.000160208 0.000008934 0.000019299 9 1 0.000052596 -0.000074506 0.000152680 10 1 0.000179588 -0.000642362 -0.000459606 11 1 -0.000135444 -0.000623658 0.000504128 12 9 -0.000004307 -0.000013164 0.000020439 13 6 0.000092589 0.000377242 0.000445051 14 6 -0.000065092 0.000020920 0.000046695 15 1 0.000001480 0.000019360 0.000006649 16 1 -0.000019450 -0.000012741 -0.000008831 17 1 0.000017913 0.000010307 0.000019460 18 1 -0.000123230 -0.000014857 -0.000433328 19 1 0.000095470 -0.000420513 -0.000105033 20 1 0.000163598 0.000266799 -0.000242149 21 1 0.000130854 0.000264199 0.000242805 ------------------------------------------------------------------- Cartesian Forces: Max 0.001080830 RMS 0.000255219 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 39 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9380378655 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= 0.000015 0.000068 -0.000075 Rot= 1.000000 0.000001 -0.000010 0.000020 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) = -626.034843095 A.U. after 6 cycles NFock= 6 Conv=0.91D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51712663D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.48D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.44D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.35D-02 2.37D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.10D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.85D-07 4.53D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.40D-10 1.70D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.25D-13 4.83D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.27D-16 1.88D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.49 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. ********************************************************************** Alpha occ. eigenvalues -- -66.10931 -24.64786 -10.17195 -10.17099 -10.16602 Alpha occ. eigenvalues -- -10.16080 -10.15277 -10.15264 -5.27932 -3.64011 Alpha occ. eigenvalues -- -3.63663 -3.63591 -1.16477 -0.80772 -0.76048 Alpha occ. eigenvalues -- -0.71202 -0.65210 -0.62040 -0.57005 -0.51463 Alpha occ. eigenvalues -- -0.47198 -0.46753 -0.44877 -0.44105 -0.43064 Alpha occ. eigenvalues -- -0.41326 -0.40904 -0.39103 -0.37123 -0.36575 Alpha occ. eigenvalues -- -0.35529 -0.35459 -0.34010 -0.33069 -0.28841 Alpha occ. eigenvalues -- -0.28370 Alpha virt. eigenvalues -- -0.00749 0.00509 0.01394 0.01892 0.03325 Alpha virt. eigenvalues -- 0.03658 0.04073 0.05093 0.05548 0.05899 Alpha virt. eigenvalues -- 0.06263 0.07216 0.08213 0.08569 0.08836 Alpha virt. eigenvalues -- 0.09915 0.10345 0.10762 0.11361 0.11569 Alpha virt. eigenvalues -- 0.11921 0.12468 0.12828 0.13473 0.14438 Alpha virt. eigenvalues -- 0.14669 0.15237 0.15689 0.16227 0.16389 Alpha virt. eigenvalues -- 0.17190 0.18162 0.20073 0.20545 0.20803 Alpha virt. eigenvalues -- 0.21162 0.22860 0.22937 0.24352 0.24949 Alpha virt. eigenvalues -- 0.25719 0.26257 0.26760 0.28091 0.29517 Alpha virt. eigenvalues -- 0.30308 0.30532 0.30943 0.32897 0.33469 Alpha virt. eigenvalues -- 0.33986 0.35534 0.36168 0.36932 0.37639 Alpha virt. eigenvalues -- 0.39796 0.41157 0.42068 0.42227 0.43497 Alpha virt. eigenvalues -- 0.44441 0.46176 0.46713 0.47217 0.48907 Alpha virt. eigenvalues -- 0.51210 0.51354 0.52125 0.54717 0.55174 Alpha virt. eigenvalues -- 0.55721 0.57302 0.58141 0.60224 0.61003 Alpha virt. eigenvalues -- 0.62144 0.62988 0.63673 0.63857 0.65088 Alpha virt. eigenvalues -- 0.66335 0.67079 0.67322 0.70554 0.70861 Alpha virt. eigenvalues -- 0.71909 0.72290 0.73423 0.74239 0.75113 Alpha virt. eigenvalues -- 0.75482 0.76390 0.77445 0.80257 0.80939 Alpha virt. eigenvalues -- 0.83211 0.85826 0.86631 0.88212 0.89273 Alpha virt. eigenvalues -- 0.92229 0.93977 0.95583 0.97450 0.98395 Alpha virt. eigenvalues -- 1.04043 1.05351 1.06632 1.08569 1.09070 Alpha virt. eigenvalues -- 1.13124 1.14720 1.15542 1.18225 1.18977 Alpha virt. eigenvalues -- 1.23341 1.23896 1.25382 1.27049 1.28431 Alpha virt. eigenvalues -- 1.29360 1.31071 1.32968 1.35464 1.36886 Alpha virt. eigenvalues -- 1.38149 1.38565 1.39964 1.43547 1.44085 Alpha virt. eigenvalues -- 1.46153 1.47697 1.48698 1.51043 1.52508 Alpha virt. eigenvalues -- 1.57137 1.65324 1.68356 1.69426 1.72936 Alpha virt. eigenvalues -- 1.73720 1.78028 1.80020 1.80529 1.82420 Alpha virt. eigenvalues -- 1.84327 1.86650 1.87297 1.88393 1.89882 Alpha virt. eigenvalues -- 1.91726 1.93603 1.97908 1.99908 2.02126 Alpha virt. eigenvalues -- 2.02839 2.07592 2.09214 2.11983 2.14078 Alpha virt. eigenvalues -- 2.16080 2.18060 2.19682 2.21566 2.22861 Alpha virt. eigenvalues -- 2.23690 2.25764 2.27098 2.28638 2.30687 Alpha virt. eigenvalues -- 2.32697 2.33787 2.34953 2.37598 2.38623 Alpha virt. eigenvalues -- 2.39627 2.42704 2.43733 2.46540 2.47313 Alpha virt. eigenvalues -- 2.51821 2.56456 2.57164 2.60860 2.64420 Alpha virt. eigenvalues -- 2.70409 2.73790 2.75505 2.76692 2.78129 Alpha virt. eigenvalues -- 2.80030 2.80942 2.81581 2.83478 2.84835 Alpha virt. eigenvalues -- 2.87115 2.90124 2.91191 2.98185 3.03633 Alpha virt. eigenvalues -- 3.11999 3.20639 3.21809 3.23639 3.26779 Alpha virt. eigenvalues -- 3.27722 3.28719 3.29499 3.32978 3.36004 Alpha virt. eigenvalues -- 3.40610 3.41874 3.43953 3.44699 3.47410 Alpha virt. eigenvalues -- 3.49573 3.51109 3.52639 3.54695 3.55409 Alpha virt. eigenvalues -- 3.55940 3.58772 3.60667 3.60857 3.63562 Alpha virt. eigenvalues -- 3.65356 3.65866 3.69922 3.72960 3.73930 Alpha virt. eigenvalues -- 3.80097 3.81728 3.85797 3.90926 3.93757 Alpha virt. eigenvalues -- 4.18881 4.19660 4.21124 4.23227 4.23702 Alpha virt. eigenvalues -- 4.27799 4.31124 4.39741 4.41801 4.42194 Alpha virt. eigenvalues -- 4.46350 5.97238 6.40392 6.43806 6.49433 Alpha virt. eigenvalues -- 9.10151 9.10298 9.23270 9.27071 9.46468 Alpha virt. eigenvalues -- 11.54712 11.66566 11.74026 23.85187 23.89557 Alpha virt. eigenvalues -- 23.96532 23.99483 24.01521 24.04326 66.89346 Alpha virt. eigenvalues -- 141.47474 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.759541 0.238439 0.013800 -0.052890 0.042681 -0.024135 2 Si 0.238439 11.529075 0.297536 -0.063392 -0.042518 0.001685 3 C 0.013800 0.297536 5.730237 0.093879 -0.067830 0.012279 4 C -0.052890 -0.063392 0.093879 5.299424 0.125071 -0.032623 5 C 0.042681 -0.042518 -0.067830 0.125071 5.384020 0.399041 6 H -0.024135 0.001685 0.012279 -0.032623 0.399041 0.608661 7 H -0.081775 0.018602 -0.009930 -0.049327 0.463781 -0.040331 8 H -0.008300 0.014309 -0.070048 0.453554 -0.054591 -0.008769 9 H 0.018717 0.003739 -0.018999 0.396413 -0.042505 -0.000695 10 H -0.015394 -0.006576 0.400281 -0.056276 0.020457 -0.000153 11 H 0.000946 -0.034072 0.383617 -0.018728 0.013747 -0.000188 12 F 0.049184 0.290303 0.017329 -0.008127 -0.025337 -0.000071 13 C -0.029528 0.267470 -0.076441 0.070542 -0.017304 -0.001005 14 C 0.042732 -0.112023 -0.003927 0.004109 -0.016687 -0.000156 15 H -0.001450 -0.002901 -0.000627 -0.000450 -0.000471 0.000001 16 H 0.000503 0.007010 0.000726 0.000305 -0.000075 -0.000000 17 H -0.005041 0.000138 -0.001999 -0.000485 0.001967 0.000007 18 H -0.000492 -0.031691 -0.010959 0.001080 0.001560 0.000008 19 H -0.000857 0.001080 0.007545 -0.006242 -0.001833 0.000031 20 H 0.396462 -0.029231 -0.001135 0.014025 -0.015500 -0.001305 21 H 0.374552 -0.010754 -0.014371 0.013434 -0.035582 -0.012342 7 8 9 10 11 12 1 C -0.081775 -0.008300 0.018717 -0.015394 0.000946 0.049184 2 Si 0.018602 0.014309 0.003739 -0.006576 -0.034072 0.290303 3 C -0.009930 -0.070048 -0.018999 0.400281 0.383617 0.017329 4 C -0.049327 0.453554 0.396413 -0.056276 -0.018728 -0.008127 5 C 0.463781 -0.054591 -0.042505 0.020457 0.013747 -0.025337 6 H -0.040331 -0.008769 -0.000695 -0.000153 -0.000188 -0.000071 7 H 0.588027 0.007966 -0.007838 0.000816 -0.000244 -0.000655 8 H 0.007966 0.604664 -0.040356 0.007618 -0.010788 -0.000155 9 H -0.007838 -0.040356 0.604964 -0.011574 -0.000679 -0.000044 10 H 0.000816 0.007618 -0.011574 0.562964 -0.029595 -0.001555 11 H -0.000244 -0.010788 -0.000679 -0.029595 0.575154 0.000672 12 F -0.000655 -0.000155 -0.000044 -0.001555 0.000672 9.253209 13 C 0.000863 -0.001103 -0.001449 -0.001231 0.001246 -0.023489 14 C -0.000694 -0.000120 0.000346 -0.001703 0.002860 -0.020096 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003297 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000233 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000512 18 H 0.000003 0.000057 -0.000001 0.000028 0.001424 -0.003747 19 H 0.000000 0.000168 0.000022 0.000038 0.000440 0.002367 20 H -0.008463 -0.000140 -0.000177 0.000019 0.000006 -0.002601 21 H 0.007510 0.001010 -0.000130 -0.000135 -0.000175 0.000629 13 14 15 16 17 18 1 C -0.029528 0.042732 -0.001450 0.000503 -0.005041 -0.000492 2 Si 0.267470 -0.112023 -0.002901 0.007010 0.000138 -0.031691 3 C -0.076441 -0.003927 -0.000627 0.000726 -0.001999 -0.010959 4 C 0.070542 0.004109 -0.000450 0.000305 -0.000485 0.001080 5 C -0.017304 -0.016687 -0.000471 -0.000075 0.001967 0.001560 6 H -0.001005 -0.000156 0.000001 -0.000000 0.000007 0.000008 7 H 0.000863 -0.000694 0.000003 -0.000000 0.000006 0.000003 8 H -0.001103 -0.000120 0.000003 -0.000001 0.000010 0.000057 9 H -0.001449 0.000346 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001231 -0.001703 0.000006 0.000004 0.000001 0.000028 11 H 0.001246 0.002860 0.000005 -0.000015 0.000015 0.001424 12 F -0.023489 -0.020096 0.003297 -0.000233 -0.000512 -0.003747 13 C 5.537020 0.073181 -0.069287 -0.028705 -0.045873 0.413502 14 C 0.073181 5.338506 0.445063 0.396235 0.415737 -0.026261 15 H -0.069287 0.445063 0.547890 -0.031127 -0.031832 -0.005127 16 H -0.028705 0.396235 -0.031127 0.586866 -0.032722 -0.007413 17 H -0.045873 0.415737 -0.031832 -0.032722 0.577140 0.007483 18 H 0.413502 -0.026261 -0.005127 -0.007413 0.007483 0.572534 19 H 0.378079 -0.039204 0.007412 -0.007801 -0.005911 -0.035924 20 H -0.004218 0.001971 0.000073 0.000009 -0.000206 -0.000101 21 H 0.009999 -0.002887 0.000086 -0.000100 0.000597 -0.000045 19 20 21 1 C -0.000857 0.396462 0.374552 2 Si 0.001080 -0.029231 -0.010754 3 C 0.007545 -0.001135 -0.014371 4 C -0.006242 0.014025 0.013434 5 C -0.001833 -0.015500 -0.035582 6 H 0.000031 -0.001305 -0.012342 7 H 0.000000 -0.008463 0.007510 8 H 0.000168 -0.000140 0.001010 9 H 0.000022 -0.000177 -0.000130 10 H 0.000038 0.000019 -0.000135 11 H 0.000440 0.000006 -0.000175 12 F 0.002367 -0.002601 0.000629 13 C 0.378079 -0.004218 0.009999 14 C -0.039204 0.001971 -0.002887 15 H 0.007412 0.000073 0.000086 16 H -0.007801 0.000009 -0.000100 17 H -0.005911 -0.000206 0.000597 18 H -0.035924 -0.000101 -0.000045 19 H 0.579876 0.000103 -0.000082 20 H 0.000103 0.561232 -0.032169 21 H -0.000082 -0.032169 0.577936 Mulliken charges: 1 1 C -0.717695 2 Si 1.663773 3 C -0.680963 4 C -0.183296 5 C -0.132093 6 H 0.100060 7 H 0.111680 8 H 0.105013 9 H 0.100245 10 H 0.131960 11 H 0.114350 12 F -0.530368 13 C -0.452269 14 C -0.496982 15 H 0.139431 16 H 0.116535 17 H 0.121480 18 H 0.124082 19 H 0.120694 20 H 0.121345 21 H 0.123020 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473330 2 Si 1.663773 3 C -0.434654 4 C 0.021962 5 C 0.079646 12 F -0.530368 13 C -0.207493 14 C -0.119537 APT charges: 1 1 C -0.294035 2 Si 1.581303 3 C -0.291277 4 C 0.115403 5 C 0.120358 6 H -0.059592 7 H -0.039944 8 H -0.044900 9 H -0.054535 10 H -0.019393 11 H -0.002636 12 F -0.695645 13 C -0.276395 14 C 0.090999 15 H -0.007529 16 H -0.046663 17 H -0.015094 18 H -0.026538 19 H -0.014268 20 H -0.008925 21 H -0.010696 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313656 2 Si 1.581303 3 C -0.313306 4 C 0.015968 5 C 0.020823 12 F -0.695645 13 C -0.317202 14 C 0.021713 Electronic spatial extent (au): = 1312.7589 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3853 Y= 0.5074 Z= -1.7695 Tot= 1.8807 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2673 YY= -57.9211 ZZ= -60.6462 XY= 0.3476 XZ= -1.9573 YZ= 1.3400 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3442 YY= 0.6904 ZZ= -2.0347 XY= 0.3476 XZ= -1.9573 YZ= 1.3400 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1078 YYY= -6.3574 ZZZ= 4.9617 XYY= 2.1468 XXY= -3.2445 XXZ= 4.4375 XZZ= -1.2141 YZZ= 1.9884 YYZ= 3.0961 XYZ= 2.4411 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.3120 YYYY= -363.4385 ZZZZ= -288.9754 XXXY= -7.3164 XXXZ= 3.9199 YYYX= -6.4224 YYYZ= -8.9465 ZZZX= 2.2525 ZZZY= -3.0967 XXYY= -256.2773 XXZZ= -242.0327 YYZZ= -107.1366 XXYZ= -5.0327 YYXZ= 1.6406 ZZXY= 1.3298 N-N= 4.849380378655D+02 E-N=-2.446225144990D+03 KE= 6.240393862678D+02 Exact polarizability: 108.059 0.778 88.501 -0.633 2.825 80.914 Approx polarizability: 132.832 -0.435 124.762 -0.210 0.503 122.132 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000313678 0.000486568 0.000033530 2 14 -0.000018163 -0.000019027 -0.000085451 3 6 -0.000082873 0.000816556 -0.000023547 4 6 0.000108260 0.000080482 -0.000001127 5 6 -0.000105594 0.000069751 0.000001003 6 1 0.000004786 0.000010208 -0.000017839 7 1 0.000031530 -0.000012220 0.000004468 8 1 0.000004067 0.000011208 -0.000001490 9 1 0.000020342 -0.000010912 0.000020277 10 1 0.000139216 -0.000475713 -0.000334813 11 1 -0.000111032 -0.000449497 0.000364342 12 9 -0.000007574 0.000009145 0.000002364 13 6 -0.000171305 -0.000649030 -0.000733861 14 6 0.000144060 -0.000002230 -0.000078232 15 1 -0.000021502 -0.000047526 -0.000008295 16 1 0.000026102 0.000018302 0.000005295 17 1 -0.000040619 -0.000016837 -0.000035373 18 1 0.000209939 0.000032173 0.000712119 19 1 -0.000139262 0.000704155 0.000178816 20 1 -0.000161239 -0.000270839 0.000251082 21 1 -0.000142818 -0.000284714 -0.000253267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000816556 RMS 0.000258533 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 40 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9389614374 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= -0.000015 -0.000068 0.000075 Rot= 1.000000 -0.000001 0.000010 -0.000020 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) = -626.034843122 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51603785D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.47D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.42D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.39D-02 2.42D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.68D-04 1.23D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.89D-07 4.60D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.45D-10 1.70D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.30D-13 5.04D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.30D-16 1.81D-09. InvSVY: IOpt=1 It= 1 EMax= 1.36D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.50 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. ********************************************************************** Alpha occ. eigenvalues -- -66.10929 -24.64788 -10.17200 -10.17100 -10.16594 Alpha occ. eigenvalues -- -10.16083 -10.15284 -10.15257 -5.27930 -3.64009 Alpha occ. eigenvalues -- -3.63661 -3.63588 -1.16478 -0.80776 -0.76040 Alpha occ. eigenvalues -- -0.71204 -0.65210 -0.62013 -0.57008 -0.51457 Alpha occ. eigenvalues -- -0.47214 -0.46750 -0.44971 -0.44076 -0.43040 Alpha occ. eigenvalues -- -0.41334 -0.40904 -0.39070 -0.37079 -0.36553 Alpha occ. eigenvalues -- -0.35599 -0.35484 -0.34006 -0.33068 -0.28815 Alpha occ. eigenvalues -- -0.28374 Alpha virt. eigenvalues -- -0.00749 0.00509 0.01399 0.01888 0.03326 Alpha virt. eigenvalues -- 0.03655 0.04071 0.05094 0.05547 0.05889 Alpha virt. eigenvalues -- 0.06269 0.07220 0.08216 0.08558 0.08830 Alpha virt. eigenvalues -- 0.09908 0.10347 0.10761 0.11363 0.11570 Alpha virt. eigenvalues -- 0.11926 0.12469 0.12818 0.13472 0.14437 Alpha virt. eigenvalues -- 0.14675 0.15243 0.15682 0.16236 0.16399 Alpha virt. eigenvalues -- 0.17205 0.18174 0.20087 0.20550 0.20809 Alpha virt. eigenvalues -- 0.21159 0.22850 0.22946 0.24350 0.24912 Alpha virt. eigenvalues -- 0.25698 0.26266 0.26759 0.28071 0.29531 Alpha virt. eigenvalues -- 0.30334 0.30493 0.30915 0.32900 0.33437 Alpha virt. eigenvalues -- 0.33951 0.35518 0.36214 0.36952 0.37677 Alpha virt. eigenvalues -- 0.39797 0.41197 0.42053 0.42243 0.43505 Alpha virt. eigenvalues -- 0.44410 0.46201 0.46706 0.47214 0.48899 Alpha virt. eigenvalues -- 0.51195 0.51337 0.52139 0.54724 0.55204 Alpha virt. eigenvalues -- 0.55730 0.57290 0.58161 0.60256 0.60979 Alpha virt. eigenvalues -- 0.62162 0.63007 0.63693 0.63864 0.65059 Alpha virt. eigenvalues -- 0.66353 0.67073 0.67320 0.70545 0.70835 Alpha virt. eigenvalues -- 0.71891 0.72304 0.73406 0.74246 0.75121 Alpha virt. eigenvalues -- 0.75403 0.76423 0.77444 0.80271 0.80927 Alpha virt. eigenvalues -- 0.83231 0.85859 0.86544 0.88246 0.89273 Alpha virt. eigenvalues -- 0.92253 0.94168 0.95487 0.97481 0.98453 Alpha virt. eigenvalues -- 1.03976 1.05329 1.06701 1.08557 1.09011 Alpha virt. eigenvalues -- 1.13124 1.14717 1.15512 1.18231 1.18922 Alpha virt. eigenvalues -- 1.23294 1.23886 1.25511 1.27073 1.28450 Alpha virt. eigenvalues -- 1.29378 1.31081 1.32926 1.35488 1.36865 Alpha virt. eigenvalues -- 1.38129 1.38584 1.39951 1.43566 1.44080 Alpha virt. eigenvalues -- 1.46114 1.47671 1.48656 1.51027 1.52509 Alpha virt. eigenvalues -- 1.57113 1.64900 1.68231 1.69545 1.72992 Alpha virt. eigenvalues -- 1.73847 1.77875 1.80029 1.80551 1.82431 Alpha virt. eigenvalues -- 1.84253 1.86733 1.87254 1.88352 1.89871 Alpha virt. eigenvalues -- 1.91641 1.93523 1.98136 1.99865 2.02013 Alpha virt. eigenvalues -- 2.02980 2.07613 2.09200 2.12022 2.14087 Alpha virt. eigenvalues -- 2.16216 2.18145 2.19684 2.21531 2.22845 Alpha virt. eigenvalues -- 2.23692 2.25737 2.27187 2.28518 2.30696 Alpha virt. eigenvalues -- 2.32423 2.33523 2.35061 2.37563 2.38652 Alpha virt. eigenvalues -- 2.39579 2.42686 2.43671 2.46478 2.47287 Alpha virt. eigenvalues -- 2.51803 2.56370 2.57229 2.60938 2.64518 Alpha virt. eigenvalues -- 2.70418 2.73800 2.75580 2.76858 2.78085 Alpha virt. eigenvalues -- 2.79986 2.80958 2.81506 2.83490 2.84832 Alpha virt. eigenvalues -- 2.87110 2.90116 2.91231 2.98260 3.03571 Alpha virt. eigenvalues -- 3.12061 3.20646 3.21805 3.23773 3.26776 Alpha virt. eigenvalues -- 3.27536 3.28631 3.29421 3.32864 3.35940 Alpha virt. eigenvalues -- 3.40573 3.41893 3.44077 3.44770 3.47411 Alpha virt. eigenvalues -- 3.49562 3.51048 3.52564 3.54742 3.55555 Alpha virt. eigenvalues -- 3.55892 3.58780 3.60691 3.60851 3.63645 Alpha virt. eigenvalues -- 3.65340 3.65860 3.69917 3.72936 3.73983 Alpha virt. eigenvalues -- 3.80078 3.81736 3.85938 3.90928 3.93737 Alpha virt. eigenvalues -- 4.18915 4.19751 4.21160 4.23242 4.23900 Alpha virt. eigenvalues -- 4.27803 4.31067 4.39582 4.41484 4.42232 Alpha virt. eigenvalues -- 4.46377 5.97218 6.40389 6.43808 6.49437 Alpha virt. eigenvalues -- 9.10152 9.10295 9.23271 9.27066 9.46464 Alpha virt. eigenvalues -- 11.54715 11.66555 11.74055 23.85178 23.89507 Alpha virt. eigenvalues -- 23.96518 23.99474 24.01427 24.04324 66.89343 Alpha virt. eigenvalues -- 141.47448 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.762720 0.239026 0.014505 -0.054527 0.041818 -0.024260 2 Si 0.239026 11.529513 0.297896 -0.063150 -0.043129 0.001790 3 C 0.014505 0.297896 5.729013 0.091725 -0.066135 0.012039 4 C -0.054527 -0.063150 0.091725 5.302762 0.125609 -0.032606 5 C 0.041818 -0.043129 -0.066135 0.125609 5.382303 0.399258 6 H -0.024260 0.001790 0.012039 -0.032606 0.399258 0.608618 7 H -0.081733 0.018644 -0.009704 -0.049746 0.463957 -0.040287 8 H -0.008173 0.014314 -0.070009 0.453246 -0.054505 -0.008769 9 H 0.018833 0.003594 -0.018765 0.396415 -0.042737 -0.000703 10 H -0.015093 -0.006600 0.401317 -0.056289 0.019963 -0.000141 11 H 0.000963 -0.034354 0.383759 -0.017768 0.013457 -0.000183 12 F 0.049299 0.290638 0.017278 -0.008250 -0.025403 -0.000069 13 C -0.030569 0.268496 -0.078372 0.071509 -0.016955 -0.000990 14 C 0.043323 -0.113478 -0.003536 0.004143 -0.016861 -0.000147 15 H -0.001442 -0.002800 -0.000614 -0.000465 -0.000465 0.000001 16 H 0.000495 0.007118 0.000731 0.000308 -0.000077 -0.000000 17 H -0.005002 0.000090 -0.002004 -0.000494 0.001957 0.000007 18 H -0.000502 -0.031161 -0.010884 0.000987 0.001496 0.000008 19 H -0.000938 0.001611 0.007452 -0.006427 -0.001705 0.000031 20 H 0.396446 -0.029361 -0.001431 0.014278 -0.015822 -0.001332 21 H 0.373435 -0.010238 -0.014213 0.013320 -0.035313 -0.012394 7 8 9 10 11 12 1 C -0.081733 -0.008173 0.018833 -0.015093 0.000963 0.049299 2 Si 0.018644 0.014314 0.003594 -0.006600 -0.034354 0.290638 3 C -0.009704 -0.070009 -0.018765 0.401317 0.383759 0.017278 4 C -0.049746 0.453246 0.396415 -0.056289 -0.017768 -0.008250 5 C 0.463957 -0.054505 -0.042737 0.019963 0.013457 -0.025403 6 H -0.040287 -0.008769 -0.000703 -0.000141 -0.000183 -0.000069 7 H 0.588002 0.007967 -0.007830 0.000812 -0.000247 -0.000647 8 H 0.007967 0.604581 -0.040308 0.007611 -0.010823 -0.000153 9 H -0.007830 -0.040308 0.604935 -0.011507 -0.000659 -0.000046 10 H 0.000812 0.007611 -0.011507 0.563140 -0.030587 -0.001538 11 H -0.000247 -0.010823 -0.000659 -0.030587 0.575101 0.000666 12 F -0.000647 -0.000153 -0.000046 -0.001538 0.000666 9.253197 13 C 0.000816 -0.001153 -0.001457 -0.001288 0.001688 -0.023524 14 C -0.000690 -0.000123 0.000349 -0.001725 0.002786 -0.020275 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003298 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000236 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000504 18 H 0.000003 0.000057 -0.000001 0.000030 0.001393 -0.003697 19 H 0.000001 0.000174 0.000022 0.000037 0.000426 0.002366 20 H -0.008438 -0.000139 -0.000180 0.000021 0.000008 -0.002599 21 H 0.007515 0.001015 -0.000138 -0.000137 -0.000178 0.000631 13 14 15 16 17 18 1 C -0.030569 0.043323 -0.001442 0.000495 -0.005002 -0.000502 2 Si 0.268496 -0.113478 -0.002800 0.007118 0.000090 -0.031161 3 C -0.078372 -0.003536 -0.000614 0.000731 -0.002004 -0.010884 4 C 0.071509 0.004143 -0.000465 0.000308 -0.000494 0.000987 5 C -0.016955 -0.016861 -0.000465 -0.000077 0.001957 0.001496 6 H -0.000990 -0.000147 0.000001 -0.000000 0.000007 0.000008 7 H 0.000816 -0.000690 0.000003 -0.000000 0.000006 0.000003 8 H -0.001153 -0.000123 0.000003 -0.000001 0.000010 0.000057 9 H -0.001457 0.000349 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001288 -0.001725 0.000006 0.000004 0.000001 0.000030 11 H 0.001688 0.002786 0.000005 -0.000015 0.000015 0.001393 12 F -0.023524 -0.020275 0.003298 -0.000236 -0.000504 -0.003697 13 C 5.538817 0.072441 -0.069371 -0.028839 -0.045716 0.413286 14 C 0.072441 5.340300 0.444858 0.396323 0.415545 -0.027271 15 H -0.069371 0.444858 0.548058 -0.031183 -0.031691 -0.005062 16 H -0.028839 0.396323 -0.031183 0.586938 -0.032781 -0.007464 17 H -0.045716 0.415545 -0.031691 -0.032781 0.577144 0.007495 18 H 0.413286 -0.027271 -0.005062 -0.007464 0.007495 0.571991 19 H 0.377688 -0.040060 0.007436 -0.007848 -0.005856 -0.034510 20 H -0.004130 0.001972 0.000072 0.000009 -0.000200 -0.000100 21 H 0.009643 -0.002942 0.000087 -0.000100 0.000590 -0.000047 19 20 21 1 C -0.000938 0.396446 0.373435 2 Si 0.001611 -0.029361 -0.010238 3 C 0.007452 -0.001431 -0.014213 4 C -0.006427 0.014278 0.013320 5 C -0.001705 -0.015822 -0.035313 6 H 0.000031 -0.001332 -0.012394 7 H 0.000001 -0.008438 0.007515 8 H 0.000174 -0.000139 0.001015 9 H 0.000022 -0.000180 -0.000138 10 H 0.000037 0.000021 -0.000137 11 H 0.000426 0.000008 -0.000178 12 F 0.002366 -0.002599 0.000631 13 C 0.377688 -0.004130 0.009643 14 C -0.040060 0.001972 -0.002942 15 H 0.007436 0.000072 0.000087 16 H -0.007848 0.000009 -0.000100 17 H -0.005856 -0.000200 0.000590 18 H -0.034510 -0.000100 -0.000047 19 H 0.579408 0.000097 -0.000051 20 H 0.000097 0.560888 -0.031463 21 H -0.000051 -0.031463 0.578038 Mulliken charges: 1 1 C -0.718626 2 Si 1.661540 3 C -0.680049 4 C -0.184580 5 C -0.130713 6 H 0.100128 7 H 0.111596 8 H 0.105179 9 H 0.100180 10 H 0.131962 11 H 0.114547 12 F -0.530431 13 C -0.452020 14 C -0.494932 15 H 0.139266 16 H 0.116620 17 H 0.121386 18 H 0.123954 19 H 0.120646 20 H 0.121406 21 H 0.122940 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.474280 2 Si 1.661540 3 C -0.433540 4 C 0.020780 5 C 0.081011 12 F -0.530431 13 C -0.207420 14 C -0.117660 APT charges: 1 1 C -0.294318 2 Si 1.581015 3 C -0.291110 4 C 0.115126 5 C 0.120565 6 H -0.059631 7 H -0.039908 8 H -0.044806 9 H -0.054429 10 H -0.020152 11 H -0.003187 12 F -0.695655 13 C -0.277248 14 C 0.091277 15 H -0.007746 16 H -0.046840 17 H -0.015247 18 H -0.025588 19 H -0.013397 20 H -0.008396 21 H -0.010325 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313039 2 Si 1.581015 3 C -0.314449 4 C 0.015891 5 C 0.021026 12 F -0.695655 13 C -0.316233 14 C 0.021444 Electronic spatial extent (au): = 1312.7477 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3902 Y= 0.5013 Z= -1.7642 Tot= 1.8751 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2807 YY= -57.9042 ZZ= -60.6668 XY= 0.3423 XZ= -1.9342 YZ= 1.3090 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3365 YY= 0.7130 ZZ= -2.0496 XY= 0.3423 XZ= -1.9342 YZ= 1.3090 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0703 YYY= -6.5772 ZZZ= 5.0243 XYY= 2.0937 XXY= -3.2961 XXZ= 4.4470 XZZ= -1.2549 YZZ= 2.1270 YYZ= 3.0949 XYZ= 2.3695 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.5425 YYYY= -363.3415 ZZZZ= -288.9810 XXXY= -7.4784 XXXZ= 4.0118 YYYX= -6.3259 YYYZ= -8.8878 ZZZX= 2.2865 ZZZY= -3.1918 XXYY= -256.2050 XXZZ= -242.1619 YYZZ= -107.1758 XXYZ= -5.0818 YYXZ= 1.7007 ZZXY= 1.3861 N-N= 4.849389614374D+02 E-N=-2.446227306457D+03 KE= 6.240393710879D+02 Exact polarizability: 108.093 0.780 88.520 -0.633 2.787 80.886 Approx polarizability: 132.865 -0.456 124.795 -0.208 0.420 122.075 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000312500 -0.000484287 -0.000032926 2 14 0.000018540 0.000018419 0.000084682 3 6 0.000083804 -0.000823647 0.000022592 4 6 -0.000108665 -0.000080617 0.000000160 5 6 0.000104757 -0.000070822 -0.000000918 6 1 -0.000005388 -0.000011287 0.000018344 7 1 -0.000032051 0.000010415 -0.000004545 8 1 -0.000003913 -0.000010915 0.000001092 9 1 -0.000019945 0.000010018 -0.000021335 10 1 -0.000137409 0.000477973 0.000330682 11 1 0.000111229 0.000453266 -0.000363048 12 9 0.000007588 -0.000010072 -0.000002591 13 6 0.000170430 0.000643244 0.000726043 14 6 -0.000143252 0.000004030 0.000079039 15 1 0.000021429 0.000048166 0.000009100 16 1 -0.000026217 -0.000016434 -0.000004323 17 1 0.000040172 0.000018020 0.000036706 18 1 -0.000210813 -0.000024925 -0.000710705 19 1 0.000140951 -0.000702329 -0.000172371 20 1 0.000159734 0.000268470 -0.000251295 21 1 0.000141517 0.000283315 0.000255617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823647 RMS 0.000258009 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 40 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9391300905 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= -0.000004 -0.000045 -0.000122 Rot= 1.000000 0.000004 0.000015 -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) = -626.034842274 A.U. after 6 cycles NFock= 6 Conv=0.85D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.50288833D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.48D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.38D-02 2.40D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.16D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.86D-07 4.54D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.42D-10 1.71D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.27D-13 4.85D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.27D-16 1.81D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.50 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. ********************************************************************** Alpha occ. eigenvalues -- -66.10930 -24.64788 -10.17191 -10.17107 -10.16598 Alpha occ. eigenvalues -- -10.16081 -10.15277 -10.15264 -5.27931 -3.64010 Alpha occ. eigenvalues -- -3.63662 -3.63590 -1.16479 -0.80774 -0.76043 Alpha occ. eigenvalues -- -0.71204 -0.65211 -0.62027 -0.57009 -0.51462 Alpha occ. eigenvalues -- -0.47196 -0.46760 -0.44922 -0.44092 -0.43042 Alpha occ. eigenvalues -- -0.41339 -0.40907 -0.39078 -0.37098 -0.36567 Alpha occ. eigenvalues -- -0.35562 -0.35479 -0.34013 -0.33060 -0.28827 Alpha occ. eigenvalues -- -0.28374 Alpha virt. eigenvalues -- -0.00748 0.00510 0.01397 0.01891 0.03326 Alpha virt. eigenvalues -- 0.03654 0.04074 0.05091 0.05547 0.05898 Alpha virt. eigenvalues -- 0.06267 0.07217 0.08214 0.08562 0.08832 Alpha virt. eigenvalues -- 0.09911 0.10346 0.10760 0.11364 0.11570 Alpha virt. eigenvalues -- 0.11922 0.12478 0.12820 0.13471 0.14435 Alpha virt. eigenvalues -- 0.14672 0.15242 0.15689 0.16234 0.16390 Alpha virt. eigenvalues -- 0.17199 0.18159 0.20075 0.20547 0.20814 Alpha virt. eigenvalues -- 0.21161 0.22865 0.22940 0.24327 0.24930 Alpha virt. eigenvalues -- 0.25708 0.26298 0.26759 0.28078 0.29546 Alpha virt. eigenvalues -- 0.30325 0.30511 0.30899 0.32911 0.33435 Alpha virt. eigenvalues -- 0.33972 0.35534 0.36180 0.36939 0.37668 Alpha virt. eigenvalues -- 0.39786 0.41172 0.42075 0.42237 0.43489 Alpha virt. eigenvalues -- 0.44427 0.46195 0.46710 0.47240 0.48894 Alpha virt. eigenvalues -- 0.51203 0.51347 0.52158 0.54723 0.55198 Alpha virt. eigenvalues -- 0.55721 0.57289 0.58143 0.60240 0.60983 Alpha virt. eigenvalues -- 0.62151 0.62997 0.63672 0.63843 0.65086 Alpha virt. eigenvalues -- 0.66342 0.67071 0.67330 0.70559 0.70849 Alpha virt. eigenvalues -- 0.71890 0.72299 0.73412 0.74248 0.75110 Alpha virt. eigenvalues -- 0.75442 0.76406 0.77449 0.80260 0.80928 Alpha virt. eigenvalues -- 0.83219 0.85851 0.86583 0.88211 0.89292 Alpha virt. eigenvalues -- 0.92199 0.94074 0.95561 0.97456 0.98437 Alpha virt. eigenvalues -- 1.04004 1.05319 1.06650 1.08609 1.09051 Alpha virt. eigenvalues -- 1.13084 1.14726 1.15549 1.18222 1.18976 Alpha virt. eigenvalues -- 1.23317 1.23890 1.25426 1.27062 1.28449 Alpha virt. eigenvalues -- 1.29371 1.31075 1.32945 1.35472 1.36874 Alpha virt. eigenvalues -- 1.38162 1.38541 1.39950 1.43579 1.44061 Alpha virt. eigenvalues -- 1.46130 1.47731 1.48693 1.51051 1.52482 Alpha virt. eigenvalues -- 1.57104 1.65119 1.68320 1.69448 1.72966 Alpha virt. eigenvalues -- 1.73788 1.78013 1.80007 1.80541 1.82479 Alpha virt. eigenvalues -- 1.84294 1.86680 1.87281 1.88331 1.89913 Alpha virt. eigenvalues -- 1.91682 1.93591 1.98021 1.99883 2.02097 Alpha virt. eigenvalues -- 2.02868 2.07615 2.09178 2.12015 2.14057 Alpha virt. eigenvalues -- 2.16143 2.18123 2.19658 2.21468 2.22879 Alpha virt. eigenvalues -- 2.23710 2.25752 2.27114 2.28580 2.30806 Alpha virt. eigenvalues -- 2.32588 2.33653 2.34987 2.37584 2.38610 Alpha virt. eigenvalues -- 2.39622 2.42635 2.43704 2.46549 2.47286 Alpha virt. eigenvalues -- 2.51853 2.56392 2.57227 2.60944 2.64468 Alpha virt. eigenvalues -- 2.70408 2.73761 2.75613 2.76756 2.78153 Alpha virt. eigenvalues -- 2.79927 2.80985 2.81510 2.83488 2.84832 Alpha virt. eigenvalues -- 2.87082 2.90153 2.91220 2.98216 3.03591 Alpha virt. eigenvalues -- 3.12036 3.20642 3.21824 3.23698 3.26759 Alpha virt. eigenvalues -- 3.27694 3.28666 3.29457 3.32879 3.35979 Alpha virt. eigenvalues -- 3.40595 3.41893 3.43995 3.44789 3.47371 Alpha virt. eigenvalues -- 3.49586 3.51095 3.52587 3.54741 3.55514 Alpha virt. eigenvalues -- 3.55904 3.58733 3.60648 3.60847 3.63603 Alpha virt. eigenvalues -- 3.65334 3.65851 3.69974 3.72906 3.73947 Alpha virt. eigenvalues -- 3.80081 3.81710 3.85880 3.90916 3.93768 Alpha virt. eigenvalues -- 4.18894 4.19693 4.21160 4.23240 4.23790 Alpha virt. eigenvalues -- 4.27816 4.31025 4.39639 4.41595 4.42344 Alpha virt. eigenvalues -- 4.46375 5.97225 6.40390 6.43806 6.49431 Alpha virt. eigenvalues -- 9.10151 9.10296 9.23272 9.27070 9.46466 Alpha virt. eigenvalues -- 11.54711 11.66562 11.74046 23.85177 23.89531 Alpha virt. eigenvalues -- 23.96526 23.99485 24.01489 24.04321 66.89344 Alpha virt. eigenvalues -- 141.47458 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.760737 0.238557 0.014306 -0.054262 0.042346 -0.024603 2 Si 0.238557 11.529288 0.298057 -0.063858 -0.042357 0.001731 3 C 0.014306 0.298057 5.728980 0.093414 -0.067080 0.012058 4 C -0.054262 -0.063858 0.093414 5.298780 0.126189 -0.032753 5 C 0.042346 -0.042357 -0.067080 0.126189 5.383840 0.399417 6 H -0.024603 0.001731 0.012058 -0.032753 0.399417 0.608505 7 H -0.082012 0.018767 -0.009622 -0.049835 0.463685 -0.039725 8 H -0.008575 0.014074 -0.069863 0.453834 -0.054104 -0.008740 9 H 0.018811 0.003657 -0.018363 0.395926 -0.042289 -0.000698 10 H -0.015215 -0.006699 0.400859 -0.056135 0.020044 -0.000145 11 H 0.000932 -0.034129 0.383805 -0.018294 0.013576 -0.000186 12 F 0.049149 0.290374 0.017316 -0.008185 -0.025284 -0.000069 13 C -0.029941 0.268328 -0.077393 0.070873 -0.017139 -0.001009 14 C 0.042851 -0.112371 -0.003685 0.003914 -0.016670 -0.000151 15 H -0.001435 -0.002902 -0.000626 -0.000446 -0.000473 0.000001 16 H 0.000500 0.007055 0.000727 0.000308 -0.000078 -0.000000 17 H -0.005008 0.000128 -0.002000 -0.000489 0.001962 0.000007 18 H -0.000490 -0.031423 -0.010918 0.001045 0.001534 0.000008 19 H -0.000862 0.001111 0.007442 -0.006200 -0.001813 0.000031 20 H 0.396409 -0.029331 -0.001285 0.014230 -0.015655 -0.001334 21 H 0.374016 -0.010435 -0.014278 0.013451 -0.035532 -0.012356 7 8 9 10 11 12 1 C -0.082012 -0.008575 0.018811 -0.015215 0.000932 0.049149 2 Si 0.018767 0.014074 0.003657 -0.006699 -0.034129 0.290374 3 C -0.009622 -0.069863 -0.018363 0.400859 0.383805 0.017316 4 C -0.049835 0.453834 0.395926 -0.056135 -0.018294 -0.008185 5 C 0.463685 -0.054104 -0.042289 0.020044 0.013576 -0.025284 6 H -0.039725 -0.008740 -0.000698 -0.000145 -0.000186 -0.000069 7 H 0.587815 0.007965 -0.007871 0.000809 -0.000251 -0.000665 8 H 0.007965 0.604798 -0.041048 0.007613 -0.010776 -0.000154 9 H -0.007871 -0.041048 0.605213 -0.011545 -0.000650 -0.000045 10 H 0.000809 0.007613 -0.011545 0.562950 -0.030109 -0.001551 11 H -0.000251 -0.010776 -0.000650 -0.030109 0.575066 0.000667 12 F -0.000665 -0.000154 -0.000045 -0.001551 0.000667 9.253109 13 C 0.000849 -0.001033 -0.001438 -0.001225 0.001444 -0.023438 14 C -0.000694 -0.000122 0.000346 -0.001716 0.002816 -0.020148 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003293 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000235 17 H 0.000006 0.000009 0.000000 0.000001 0.000015 -0.000508 18 H 0.000003 0.000056 -0.000001 0.000028 0.001408 -0.003721 19 H 0.000000 0.000163 0.000022 0.000037 0.000434 0.002364 20 H -0.008479 -0.000135 -0.000177 0.000020 0.000007 -0.002599 21 H 0.007513 0.001015 -0.000136 -0.000136 -0.000176 0.000629 13 14 15 16 17 18 1 C -0.029941 0.042851 -0.001435 0.000500 -0.005008 -0.000490 2 Si 0.268328 -0.112371 -0.002902 0.007055 0.000128 -0.031423 3 C -0.077393 -0.003685 -0.000626 0.000727 -0.002000 -0.010918 4 C 0.070873 0.003914 -0.000446 0.000308 -0.000489 0.001045 5 C -0.017139 -0.016670 -0.000473 -0.000078 0.001962 0.001534 6 H -0.001009 -0.000151 0.000001 -0.000000 0.000007 0.000008 7 H 0.000849 -0.000694 0.000003 -0.000000 0.000006 0.000003 8 H -0.001033 -0.000122 0.000003 -0.000001 0.000009 0.000056 9 H -0.001438 0.000346 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001225 -0.001716 0.000006 0.000004 0.000001 0.000028 11 H 0.001444 0.002816 0.000005 -0.000015 0.000015 0.001408 12 F -0.023438 -0.020148 0.003293 -0.000235 -0.000508 -0.003721 13 C 5.537263 0.073034 -0.069325 -0.028794 -0.045803 0.413386 14 C 0.073034 5.338867 0.445023 0.396311 0.415638 -0.026788 15 H -0.069325 0.445023 0.547982 -0.031161 -0.031785 -0.005096 16 H -0.028794 0.396311 -0.031161 0.586883 -0.032725 -0.007436 17 H -0.045803 0.415638 -0.031785 -0.032725 0.577129 0.007488 18 H 0.413386 -0.026788 -0.005096 -0.007436 0.007488 0.572278 19 H 0.378015 -0.039529 0.007421 -0.007826 -0.005887 -0.035232 20 H -0.004168 0.001965 0.000073 0.000009 -0.000204 -0.000101 21 H 0.009801 -0.002891 0.000086 -0.000100 0.000593 -0.000046 19 20 21 1 C -0.000862 0.396409 0.374016 2 Si 0.001111 -0.029331 -0.010435 3 C 0.007442 -0.001285 -0.014278 4 C -0.006200 0.014230 0.013451 5 C -0.001813 -0.015655 -0.035532 6 H 0.000031 -0.001334 -0.012356 7 H 0.000000 -0.008479 0.007513 8 H 0.000163 -0.000135 0.001015 9 H 0.000022 -0.000177 -0.000136 10 H 0.000037 0.000020 -0.000136 11 H 0.000434 0.000007 -0.000176 12 F 0.002364 -0.002599 0.000629 13 C 0.378015 -0.004168 0.009801 14 C -0.039529 0.001965 -0.002891 15 H 0.007421 0.000073 0.000086 16 H -0.007826 0.000009 -0.000100 17 H -0.005887 -0.000204 0.000593 18 H -0.035232 -0.000101 -0.000046 19 H 0.579557 0.000100 -0.000066 20 H 0.000100 0.561132 -0.031859 21 H -0.000066 -0.031859 0.578058 Mulliken charges: 1 1 C -0.716209 2 Si 1.662379 3 C -0.681850 4 C -0.181507 5 C -0.134118 6 H 0.100012 7 H 0.111739 8 H 0.105019 9 H 0.100284 10 H 0.132106 11 H 0.114412 12 F -0.530302 13 C -0.452288 14 C -0.496001 15 H 0.139354 16 H 0.116576 17 H 0.121433 18 H 0.124016 19 H 0.120717 20 H 0.121382 21 H 0.122848 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.471978 2 Si 1.662379 3 C -0.435333 4 C 0.023796 5 C 0.077632 12 F -0.530302 13 C -0.207556 14 C -0.118638 APT charges: 1 1 C -0.294142 2 Si 1.581202 3 C -0.291211 4 C 0.115835 5 C 0.120027 6 H -0.059010 7 H -0.039354 8 H -0.045468 9 H -0.055190 10 H -0.019740 11 H -0.002813 12 F -0.695680 13 C -0.276792 14 C 0.091148 15 H -0.007658 16 H -0.046724 17 H -0.015162 18 H -0.026099 19 H -0.013822 20 H -0.008786 21 H -0.010557 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313485 2 Si 1.581202 3 C -0.313764 4 C 0.015176 5 C 0.021663 12 F -0.695680 13 C -0.316714 14 C 0.021603 Electronic spatial extent (au): = 1312.7611 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3874 Y= 0.5037 Z= -1.7703 Tot= 1.8809 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2819 YY= -57.9094 ZZ= -60.6495 XY= 0.3425 XZ= -1.9208 YZ= 1.3209 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3317 YY= 0.7041 ZZ= -2.0359 XY= 0.3425 XZ= -1.9208 YZ= 1.3209 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1445 YYY= -6.4554 ZZZ= 5.0026 XYY= 2.1211 XXY= -3.2608 XXZ= 4.3367 XZZ= -1.2738 YZZ= 2.0425 YYZ= 3.0771 XYZ= 2.4249 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.6759 YYYY= -363.3246 ZZZZ= -288.9954 XXXY= -7.4353 XXXZ= 4.2934 YYYX= -6.4214 YYYZ= -8.9398 ZZZX= 2.2546 ZZZY= -3.1229 XXYY= -256.2731 XXZZ= -241.9526 YYZZ= -107.1632 XXYZ= -5.1078 YYXZ= 1.7119 ZZXY= 1.3854 N-N= 4.849391300905D+02 E-N=-2.446227446115D+03 KE= 6.240394542330D+02 Exact polarizability: 108.072 0.798 88.501 -0.591 2.801 80.913 Approx polarizability: 132.837 -0.422 124.764 -0.140 0.451 122.124 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000108998 -0.000018558 -0.000003548 2 14 0.000023901 0.000052962 -0.000016043 3 6 -0.000096644 -0.000041813 -0.000041226 4 6 -0.000718344 -0.000117974 -0.000923238 5 6 0.000649135 -0.000392495 -0.000564554 6 1 -0.000330739 -0.000062644 0.000603327 7 1 -0.000478648 0.000514537 -0.000034256 8 1 0.000780979 0.000281400 0.000177478 9 1 0.000090957 -0.000193815 0.000807708 10 1 0.000005819 0.000012811 0.000009685 11 1 0.000011110 0.000016381 -0.000017978 12 9 -0.000000920 -0.000009413 0.000007139 13 6 -0.000015970 -0.000023064 -0.000006724 14 6 -0.000004965 -0.000004168 0.000032851 15 1 -0.000000886 -0.000020694 -0.000002810 16 1 -0.000001103 0.000024045 -0.000002300 17 1 0.000010376 0.000003457 -0.000030417 18 1 0.000009088 0.000002504 0.000010065 19 1 -0.000003258 0.000012663 0.000003069 20 1 -0.000014447 -0.000019431 0.000014251 21 1 -0.000024439 -0.000016691 -0.000022480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000923238 RMS 0.000273252 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 41 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9379052482 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= 0.000004 0.000045 0.000122 Rot= 1.000000 -0.000004 -0.000015 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) = -626.034842276 A.U. after 6 cycles NFock= 6 Conv=0.78D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.52942489D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.47D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.36D-02 2.39D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.21D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.89D-07 4.59D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.44D-10 1.69D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.28D-13 5.00D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.30D-16 1.89D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.50 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. ********************************************************************** Alpha occ. eigenvalues -- -66.10930 -24.64786 -10.17205 -10.17093 -10.16598 Alpha occ. eigenvalues -- -10.16082 -10.15284 -10.15256 -5.27931 -3.64009 Alpha occ. eigenvalues -- -3.63662 -3.63589 -1.16476 -0.80774 -0.76044 Alpha occ. eigenvalues -- -0.71203 -0.65209 -0.62027 -0.57004 -0.51458 Alpha occ. eigenvalues -- -0.47219 -0.46741 -0.44926 -0.44088 -0.43062 Alpha occ. eigenvalues -- -0.41321 -0.40901 -0.39095 -0.37103 -0.36563 Alpha occ. eigenvalues -- -0.35565 -0.35467 -0.34003 -0.33075 -0.28828 Alpha occ. eigenvalues -- -0.28369 Alpha virt. eigenvalues -- -0.00750 0.00508 0.01397 0.01889 0.03325 Alpha virt. eigenvalues -- 0.03659 0.04070 0.05096 0.05549 0.05891 Alpha virt. eigenvalues -- 0.06264 0.07219 0.08215 0.08565 0.08834 Alpha virt. eigenvalues -- 0.09912 0.10346 0.10763 0.11360 0.11569 Alpha virt. eigenvalues -- 0.11924 0.12458 0.12825 0.13474 0.14440 Alpha virt. eigenvalues -- 0.14672 0.15237 0.15683 0.16229 0.16399 Alpha virt. eigenvalues -- 0.17196 0.18176 0.20085 0.20547 0.20797 Alpha virt. eigenvalues -- 0.21160 0.22844 0.22942 0.24375 0.24931 Alpha virt. eigenvalues -- 0.25708 0.26225 0.26760 0.28084 0.29500 Alpha virt. eigenvalues -- 0.30318 0.30516 0.30958 0.32887 0.33471 Alpha virt. eigenvalues -- 0.33965 0.35520 0.36203 0.36945 0.37648 Alpha virt. eigenvalues -- 0.39807 0.41182 0.42047 0.42233 0.43514 Alpha virt. eigenvalues -- 0.44423 0.46180 0.46709 0.47193 0.48912 Alpha virt. eigenvalues -- 0.51202 0.51344 0.52108 0.54718 0.55180 Alpha virt. eigenvalues -- 0.55730 0.57302 0.58159 0.60239 0.60999 Alpha virt. eigenvalues -- 0.62154 0.62997 0.63694 0.63878 0.65061 Alpha virt. eigenvalues -- 0.66345 0.67081 0.67312 0.70541 0.70845 Alpha virt. eigenvalues -- 0.71910 0.72294 0.73417 0.74237 0.75125 Alpha virt. eigenvalues -- 0.75444 0.76407 0.77441 0.80267 0.80937 Alpha virt. eigenvalues -- 0.83223 0.85834 0.86591 0.88246 0.89254 Alpha virt. eigenvalues -- 0.92285 0.94069 0.95509 0.97475 0.98411 Alpha virt. eigenvalues -- 1.04015 1.05360 1.06686 1.08519 1.09031 Alpha virt. eigenvalues -- 1.13161 1.14707 1.15510 1.18235 1.18922 Alpha virt. eigenvalues -- 1.23319 1.23893 1.25467 1.27061 1.28436 Alpha virt. eigenvalues -- 1.29365 1.31078 1.32949 1.35480 1.36878 Alpha virt. eigenvalues -- 1.38113 1.38611 1.39964 1.43530 1.44106 Alpha virt. eigenvalues -- 1.46136 1.47635 1.48663 1.51020 1.52536 Alpha virt. eigenvalues -- 1.57146 1.65103 1.68266 1.69519 1.72962 Alpha virt. eigenvalues -- 1.73777 1.77895 1.80042 1.80537 1.82368 Alpha virt. eigenvalues -- 1.84284 1.86704 1.87271 1.88415 1.89846 Alpha virt. eigenvalues -- 1.91682 1.93537 1.98028 1.99885 2.02038 Alpha virt. eigenvalues -- 2.02953 2.07591 2.09235 2.11990 2.14105 Alpha virt. eigenvalues -- 2.16153 2.18082 2.19707 2.21621 2.22827 Alpha virt. eigenvalues -- 2.23676 2.25748 2.27163 2.28580 2.30576 Alpha virt. eigenvalues -- 2.32571 2.33635 2.35021 2.37576 2.38657 Alpha virt. eigenvalues -- 2.39586 2.42752 2.43698 2.46460 2.47315 Alpha virt. eigenvalues -- 2.51774 2.56432 2.57176 2.60860 2.64469 Alpha virt. eigenvalues -- 2.70419 2.73827 2.75480 2.76795 2.78059 Alpha virt. eigenvalues -- 2.80092 2.80908 2.81577 2.83476 2.84832 Alpha virt. eigenvalues -- 2.87146 2.90090 2.91204 2.98236 3.03606 Alpha virt. eigenvalues -- 3.12024 3.20641 3.21788 3.23716 3.26801 Alpha virt. eigenvalues -- 3.27583 3.28678 3.29463 3.32948 3.35965 Alpha virt. eigenvalues -- 3.40589 3.41874 3.44045 3.44673 3.47452 Alpha virt. eigenvalues -- 3.49547 3.51061 3.52617 3.54698 3.55434 Alpha virt. eigenvalues -- 3.55929 3.58820 3.60710 3.60864 3.63607 Alpha virt. eigenvalues -- 3.65366 3.65873 3.69873 3.72984 3.73976 Alpha virt. eigenvalues -- 3.80091 3.81755 3.85855 3.90936 3.93724 Alpha virt. eigenvalues -- 4.18899 4.19730 4.21128 4.23235 4.23803 Alpha virt. eigenvalues -- 4.27775 4.31168 4.39684 4.41651 4.42129 Alpha virt. eigenvalues -- 4.46346 5.97230 6.40391 6.43807 6.49439 Alpha virt. eigenvalues -- 9.10152 9.10296 9.23269 9.27067 9.46467 Alpha virt. eigenvalues -- 11.54714 11.66558 11.74035 23.85186 23.89535 Alpha virt. eigenvalues -- 23.96525 23.99472 24.01456 24.04331 66.89345 Alpha virt. eigenvalues -- 141.47463 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.761537 0.238898 0.014041 -0.053184 0.042135 -0.023783 2 Si 0.238898 11.529302 0.297375 -0.062678 -0.043280 0.001744 3 C 0.014041 0.297375 5.730244 0.092170 -0.066899 0.012263 4 C -0.053184 -0.062678 0.092170 5.303437 0.124527 -0.032474 5 C 0.042135 -0.043280 -0.066899 0.124527 5.382476 0.398861 6 H -0.023783 0.001744 0.012263 -0.032474 0.398861 0.608796 7 H -0.081500 0.018484 -0.010014 -0.049242 0.464043 -0.040900 8 H -0.007907 0.014560 -0.070189 0.452931 -0.054983 -0.008799 9 H 0.018745 0.003677 -0.019388 0.396866 -0.042948 -0.000700 10 H -0.015277 -0.006478 0.400760 -0.056437 0.020378 -0.000149 11 H 0.000979 -0.034299 0.383589 -0.018205 0.013625 -0.000185 12 F 0.049341 0.290558 0.017296 -0.008192 -0.025460 -0.000070 13 C -0.030163 0.267646 -0.077414 0.071170 -0.017110 -0.000986 14 C 0.043212 -0.113120 -0.003777 0.004337 -0.016882 -0.000152 15 H -0.001457 -0.002801 -0.000616 -0.000469 -0.000462 0.000001 16 H 0.000499 0.007074 0.000730 0.000306 -0.000074 -0.000000 17 H -0.005035 0.000099 -0.002003 -0.000489 0.001963 0.000007 18 H -0.000504 -0.031436 -0.010925 0.001023 0.001522 0.000008 19 H -0.000934 0.001567 0.007551 -0.006466 -0.001724 0.000031 20 H 0.396511 -0.029263 -0.001282 0.014074 -0.015672 -0.001303 21 H 0.373983 -0.010558 -0.014311 0.013304 -0.035368 -0.012380 7 8 9 10 11 12 1 C -0.081500 -0.007907 0.018745 -0.015277 0.000979 0.049341 2 Si 0.018484 0.014560 0.003677 -0.006478 -0.034299 0.290558 3 C -0.010014 -0.070189 -0.019388 0.400760 0.383589 0.017296 4 C -0.049242 0.452931 0.396866 -0.056437 -0.018205 -0.008192 5 C 0.464043 -0.054983 -0.042948 0.020378 0.013625 -0.025460 6 H -0.040900 -0.008799 -0.000700 -0.000149 -0.000185 -0.000070 7 H 0.588243 0.007970 -0.007797 0.000820 -0.000241 -0.000638 8 H 0.007970 0.604489 -0.039626 0.007615 -0.010835 -0.000155 9 H -0.007797 -0.039626 0.604717 -0.011536 -0.000688 -0.000046 10 H 0.000820 0.007615 -0.011536 0.563139 -0.030069 -0.001543 11 H -0.000241 -0.010835 -0.000688 -0.030069 0.575173 0.000672 12 F -0.000638 -0.000155 -0.000046 -0.001543 0.000672 9.253295 13 C 0.000830 -0.001225 -0.001469 -0.001293 0.001491 -0.023565 14 C -0.000690 -0.000121 0.000350 -0.001713 0.002830 -0.020226 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003302 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000234 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000508 18 H 0.000003 0.000058 -0.000001 0.000030 0.001409 -0.003725 19 H 0.000001 0.000179 0.000022 0.000038 0.000432 0.002368 20 H -0.008422 -0.000144 -0.000179 0.000020 0.000007 -0.002602 21 H 0.007512 0.001010 -0.000132 -0.000136 -0.000177 0.000631 13 14 15 16 17 18 1 C -0.030163 0.043212 -0.001457 0.000499 -0.005035 -0.000504 2 Si 0.267646 -0.113120 -0.002801 0.007074 0.000099 -0.031436 3 C -0.077414 -0.003777 -0.000616 0.000730 -0.002003 -0.010925 4 C 0.071170 0.004337 -0.000469 0.000306 -0.000489 0.001023 5 C -0.017110 -0.016882 -0.000462 -0.000074 0.001963 0.001522 6 H -0.000986 -0.000152 0.000001 -0.000000 0.000007 0.000008 7 H 0.000830 -0.000690 0.000003 -0.000000 0.000006 0.000003 8 H -0.001225 -0.000121 0.000003 -0.000001 0.000010 0.000058 9 H -0.001469 0.000350 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001293 -0.001713 0.000006 0.000004 0.000001 0.000030 11 H 0.001491 0.002830 0.000005 -0.000015 0.000015 0.001409 12 F -0.023565 -0.020226 0.003302 -0.000234 -0.000508 -0.003725 13 C 5.538543 0.072540 -0.069328 -0.028750 -0.045777 0.413426 14 C 0.072540 5.339982 0.444899 0.396245 0.415640 -0.026747 15 H -0.069328 0.444899 0.547963 -0.031149 -0.031737 -0.005093 16 H -0.028750 0.396245 -0.031149 0.586921 -0.032778 -0.007440 17 H -0.045777 0.415640 -0.031737 -0.032778 0.577151 0.007488 18 H 0.413426 -0.026747 -0.005093 -0.007440 0.007488 0.572219 19 H 0.377786 -0.039737 0.007426 -0.007823 -0.005880 -0.035195 20 H -0.004179 0.001978 0.000072 0.000009 -0.000202 -0.000100 21 H 0.009842 -0.002938 0.000087 -0.000100 0.000594 -0.000046 19 20 21 1 C -0.000934 0.396511 0.373983 2 Si 0.001567 -0.029263 -0.010558 3 C 0.007551 -0.001282 -0.014311 4 C -0.006466 0.014074 0.013304 5 C -0.001724 -0.015672 -0.035368 6 H 0.000031 -0.001303 -0.012380 7 H 0.000001 -0.008422 0.007512 8 H 0.000179 -0.000144 0.001010 9 H 0.000022 -0.000179 -0.000132 10 H 0.000038 0.000020 -0.000136 11 H 0.000432 0.000007 -0.000177 12 F 0.002368 -0.002602 0.000631 13 C 0.377786 -0.004179 0.009842 14 C -0.039737 0.001978 -0.002938 15 H 0.007426 0.000072 0.000087 16 H -0.007823 0.000009 -0.000100 17 H -0.005880 -0.000202 0.000594 18 H -0.035195 -0.000100 -0.000046 19 H 0.579696 0.000100 -0.000067 20 H 0.000100 0.560979 -0.031771 21 H -0.000067 -0.031771 0.577908 Mulliken charges: 1 1 C -0.720136 2 Si 1.662930 3 C -0.679201 4 C -0.186309 5 C -0.128666 6 H 0.100172 7 H 0.111530 8 H 0.105161 9 H 0.100135 10 H 0.131820 11 H 0.114488 12 F -0.530498 13 C -0.452015 14 C -0.495908 15 H 0.139344 16 H 0.116578 17 H 0.121433 18 H 0.124026 19 H 0.120631 20 H 0.121370 21 H 0.123115 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.475651 2 Si 1.662930 3 C -0.432893 4 C 0.018987 5 C 0.083036 12 F -0.530498 13 C -0.207358 14 C -0.118553 APT charges: 1 1 C -0.294204 2 Si 1.581116 3 C -0.291163 4 C 0.114680 5 C 0.120888 6 H -0.060206 7 H -0.040494 8 H -0.044230 9 H -0.053766 10 H -0.019813 11 H -0.003016 12 F -0.695619 13 C -0.276835 14 C 0.091129 15 H -0.007616 16 H -0.046780 17 H -0.015178 18 H -0.026035 19 H -0.013851 20 H -0.008538 21 H -0.010468 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313210 2 Si 1.581116 3 C -0.313992 4 C 0.016684 5 C 0.020188 12 F -0.695619 13 C -0.316722 14 C 0.021555 Electronic spatial extent (au): = 1312.7457 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3880 Y= 0.5049 Z= -1.7634 Tot= 1.8749 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2665 YY= -57.9159 ZZ= -60.6636 XY= 0.3474 XZ= -1.9708 YZ= 1.3281 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3488 YY= 0.6994 ZZ= -2.0483 XY= 0.3474 XZ= -1.9708 YZ= 1.3281 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0353 YYY= -6.4798 ZZZ= 4.9834 XYY= 2.1201 XXY= -3.2801 XXZ= 4.5478 XZZ= -1.1948 YZZ= 2.0728 YYZ= 3.1141 XYZ= 2.3856 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.1879 YYYY= -363.4547 ZZZZ= -288.9615 XXXY= -7.3606 XXXZ= 3.6378 YYYX= -6.3270 YYYZ= -8.8939 ZZZX= 2.2840 ZZZY= -3.1654 XXYY= -256.2101 XXZZ= -242.2423 YYZZ= -107.1484 XXYZ= -5.0060 YYXZ= 1.6285 ZZXY= 1.3313 N-N= 4.849379052482D+02 E-N=-2.446225059911D+03 KE= 6.240393099252D+02 Exact polarizability: 108.080 0.760 88.520 -0.675 2.811 80.888 Approx polarizability: 132.861 -0.470 124.791 -0.279 0.470 122.082 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000109199 0.000018499 0.000004393 2 14 -0.000023319 -0.000053155 0.000015903 3 6 0.000097181 0.000040723 0.000040007 4 6 0.000710656 0.000117056 0.000913240 5 6 -0.000655978 0.000394638 0.000569301 6 1 0.000333664 0.000058122 -0.000603113 7 1 0.000480542 -0.000515911 0.000030369 8 1 -0.000779595 -0.000282718 -0.000171414 9 1 -0.000084059 0.000195107 -0.000806599 10 1 -0.000005048 -0.000014022 -0.000011083 11 1 -0.000010197 -0.000016005 0.000016561 12 9 0.000000773 0.000008473 -0.000007610 13 6 0.000016225 0.000024155 0.000006695 14 6 0.000004799 0.000005397 -0.000032058 15 1 0.000000666 0.000021363 0.000003511 16 1 0.000001088 -0.000022169 0.000003227 17 1 -0.000010888 -0.000002409 0.000031804 18 1 -0.000008418 -0.000001283 -0.000010495 19 1 0.000003632 -0.000011150 -0.000002906 20 1 0.000013481 0.000018416 -0.000013186 21 1 0.000023993 0.000016872 0.000023453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000913240 RMS 0.000272799 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 41 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9375518560 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= 0.000031 -0.000002 -0.000099 Rot= 1.000000 0.000005 -0.000015 0.000003 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) = -626.034842132 A.U. after 6 cycles NFock= 6 Conv=0.82D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.52004800D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.47D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.35D-02 2.39D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.66D-04 1.23D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.84D-07 4.55D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.40D-10 1.69D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.25D-13 4.89D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.26D-16 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 1.81D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.50 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. ********************************************************************** Alpha occ. eigenvalues -- -66.10931 -24.64787 -10.17197 -10.17098 -10.16599 Alpha occ. eigenvalues -- -10.16080 -10.15279 -10.15261 -5.27932 -3.64011 Alpha occ. eigenvalues -- -3.63663 -3.63591 -1.16477 -0.80774 -0.76044 Alpha occ. eigenvalues -- -0.71203 -0.65212 -0.62027 -0.57011 -0.51458 Alpha occ. eigenvalues -- -0.47211 -0.46741 -0.44960 -0.44063 -0.43046 Alpha occ. eigenvalues -- -0.41332 -0.40892 -0.39095 -0.37080 -0.36527 Alpha occ. eigenvalues -- -0.35603 -0.35484 -0.34012 -0.33061 -0.28831 Alpha occ. eigenvalues -- -0.28373 Alpha virt. eigenvalues -- -0.00749 0.00509 0.01397 0.01891 0.03325 Alpha virt. eigenvalues -- 0.03656 0.04074 0.05093 0.05544 0.05889 Alpha virt. eigenvalues -- 0.06269 0.07224 0.08215 0.08562 0.08831 Alpha virt. eigenvalues -- 0.09917 0.10348 0.10760 0.11363 0.11567 Alpha virt. eigenvalues -- 0.11924 0.12466 0.12825 0.13475 0.14440 Alpha virt. eigenvalues -- 0.14673 0.15239 0.15687 0.16230 0.16398 Alpha virt. eigenvalues -- 0.17212 0.18159 0.20087 0.20546 0.20806 Alpha virt. eigenvalues -- 0.21157 0.22852 0.22945 0.24357 0.24936 Alpha virt. eigenvalues -- 0.25711 0.26266 0.26756 0.28082 0.29527 Alpha virt. eigenvalues -- 0.30320 0.30529 0.30925 0.32886 0.33451 Alpha virt. eigenvalues -- 0.33968 0.35529 0.36172 0.36944 0.37653 Alpha virt. eigenvalues -- 0.39796 0.41176 0.42052 0.42243 0.43510 Alpha virt. eigenvalues -- 0.44431 0.46213 0.46701 0.47222 0.48879 Alpha virt. eigenvalues -- 0.51215 0.51321 0.52146 0.54722 0.55183 Alpha virt. eigenvalues -- 0.55723 0.57324 0.58157 0.60242 0.60986 Alpha virt. eigenvalues -- 0.62172 0.62963 0.63679 0.63862 0.65081 Alpha virt. eigenvalues -- 0.66342 0.67100 0.67308 0.70543 0.70855 Alpha virt. eigenvalues -- 0.71893 0.72299 0.73401 0.74244 0.75065 Alpha virt. eigenvalues -- 0.75454 0.76418 0.77433 0.80273 0.80938 Alpha virt. eigenvalues -- 0.83231 0.85821 0.86589 0.88223 0.89258 Alpha virt. eigenvalues -- 0.92244 0.94120 0.95539 0.97490 0.98406 Alpha virt. eigenvalues -- 1.03997 1.05338 1.06665 1.08562 1.09026 Alpha virt. eigenvalues -- 1.13121 1.14725 1.15516 1.18243 1.18976 Alpha virt. eigenvalues -- 1.23292 1.23907 1.25455 1.27072 1.28428 Alpha virt. eigenvalues -- 1.29372 1.31056 1.32945 1.35475 1.36884 Alpha virt. eigenvalues -- 1.38144 1.38584 1.39950 1.43529 1.44073 Alpha virt. eigenvalues -- 1.46108 1.47723 1.48712 1.51058 1.52496 Alpha virt. eigenvalues -- 1.57142 1.65144 1.68302 1.69501 1.72960 Alpha virt. eigenvalues -- 1.73787 1.78029 1.80128 1.80540 1.82464 Alpha virt. eigenvalues -- 1.84290 1.86749 1.87298 1.88362 1.89860 Alpha virt. eigenvalues -- 1.91696 1.93479 1.98031 1.99828 2.02070 Alpha virt. eigenvalues -- 2.02929 2.07583 2.09172 2.11987 2.14095 Alpha virt. eigenvalues -- 2.16142 2.18094 2.19662 2.21537 2.22899 Alpha virt. eigenvalues -- 2.23699 2.25767 2.27173 2.28577 2.30697 Alpha virt. eigenvalues -- 2.32499 2.33634 2.35048 2.37471 2.38619 Alpha virt. eigenvalues -- 2.39597 2.42765 2.43682 2.46448 2.47530 Alpha virt. eigenvalues -- 2.51862 2.56447 2.57173 2.60865 2.64355 Alpha virt. eigenvalues -- 2.70611 2.73786 2.75548 2.76780 2.78086 Alpha virt. eigenvalues -- 2.79953 2.80946 2.81496 2.83479 2.84838 Alpha virt. eigenvalues -- 2.87096 2.90106 2.91225 2.98226 3.03585 Alpha virt. eigenvalues -- 3.11931 3.20597 3.21829 3.23867 3.26832 Alpha virt. eigenvalues -- 3.27682 3.28655 3.29539 3.32934 3.35995 Alpha virt. eigenvalues -- 3.40624 3.41882 3.43997 3.44722 3.47367 Alpha virt. eigenvalues -- 3.49558 3.51044 3.52605 3.54723 3.55451 Alpha virt. eigenvalues -- 3.55927 3.58783 3.60673 3.60847 3.63592 Alpha virt. eigenvalues -- 3.65326 3.65860 3.69933 3.72931 3.73945 Alpha virt. eigenvalues -- 3.80090 3.81731 3.85871 3.90933 3.93748 Alpha virt. eigenvalues -- 4.18899 4.19717 4.21142 4.23028 4.23972 Alpha virt. eigenvalues -- 4.27787 4.31027 4.39685 4.41647 4.42276 Alpha virt. eigenvalues -- 4.46379 5.97232 6.40389 6.43807 6.49434 Alpha virt. eigenvalues -- 9.10152 9.10297 9.23269 9.27069 9.46466 Alpha virt. eigenvalues -- 11.54711 11.66566 11.74048 23.85179 23.89525 Alpha virt. eigenvalues -- 23.96529 23.99486 24.01488 24.04342 66.89344 Alpha virt. eigenvalues -- 141.47467 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.761033 0.238636 0.014220 -0.053572 0.041842 -0.024117 2 Si 0.238636 11.529048 0.297339 -0.063205 -0.042583 0.001728 3 C 0.014220 0.297339 5.729189 0.092859 -0.066780 0.012120 4 C -0.053572 -0.063205 0.092859 5.301179 0.124955 -0.032472 5 C 0.041842 -0.042583 -0.066780 0.124955 5.383498 0.399035 6 H -0.024117 0.001728 0.012120 -0.032472 0.399035 0.608700 7 H -0.081667 0.018547 -0.009843 -0.049450 0.463879 -0.040431 8 H -0.008297 0.014255 -0.069962 0.453433 -0.054438 -0.008771 9 H 0.018769 0.003647 -0.018817 0.396302 -0.042480 -0.000693 10 H -0.015287 -0.006597 0.401012 -0.056411 0.020283 -0.000147 11 H 0.000969 -0.034168 0.383589 -0.018186 0.013563 -0.000185 12 F 0.049172 0.290639 0.017299 -0.008207 -0.025382 -0.000070 13 C -0.029716 0.267771 -0.077210 0.071126 -0.017299 -0.000991 14 C 0.043116 -0.113641 -0.003765 0.004171 -0.016925 -0.000149 15 H -0.001489 -0.002851 -0.000643 -0.000470 -0.000430 0.000001 16 H 0.000496 0.007071 0.000742 0.000312 -0.000084 -0.000000 17 H -0.005131 0.000186 -0.002009 -0.000507 0.001964 0.000007 18 H -0.000527 -0.031421 -0.010911 0.001018 0.001533 0.000008 19 H -0.000987 0.001501 0.007507 -0.006391 -0.001681 0.000031 20 H 0.396548 -0.029292 -0.001304 0.014152 -0.015715 -0.001315 21 H 0.374033 -0.010516 -0.014300 0.013402 -0.035494 -0.012369 7 8 9 10 11 12 1 C -0.081667 -0.008297 0.018769 -0.015287 0.000969 0.049172 2 Si 0.018547 0.014255 0.003647 -0.006597 -0.034168 0.290639 3 C -0.009843 -0.069962 -0.018817 0.401012 0.383589 0.017299 4 C -0.049450 0.453433 0.396302 -0.056411 -0.018186 -0.008207 5 C 0.463879 -0.054438 -0.042480 0.020283 0.013563 -0.025382 6 H -0.040431 -0.008771 -0.000693 -0.000147 -0.000185 -0.000070 7 H 0.588046 0.007965 -0.007838 0.000811 -0.000244 -0.000646 8 H 0.007965 0.604645 -0.040464 0.007614 -0.010799 -0.000153 9 H -0.007838 -0.040464 0.605010 -0.011536 -0.000665 -0.000045 10 H 0.000811 0.007614 -0.011536 0.563008 -0.030123 -0.001537 11 H -0.000244 -0.010799 -0.000665 -0.030123 0.575149 0.000669 12 F -0.000646 -0.000153 -0.000045 -0.001537 0.000669 9.253194 13 C 0.000831 -0.001130 -0.001449 -0.001296 0.001489 -0.023426 14 C -0.000690 -0.000125 0.000350 -0.001735 0.002835 -0.020266 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003304 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000235 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000491 18 H 0.000003 0.000057 -0.000001 0.000029 0.001408 -0.003719 19 H 0.000000 0.000172 0.000022 0.000038 0.000434 0.002366 20 H -0.008443 -0.000138 -0.000178 0.000020 0.000007 -0.002590 21 H 0.007513 0.001012 -0.000134 -0.000136 -0.000176 0.000631 13 14 15 16 17 18 1 C -0.029716 0.043116 -0.001489 0.000496 -0.005131 -0.000527 2 Si 0.267771 -0.113641 -0.002851 0.007071 0.000186 -0.031421 3 C -0.077210 -0.003765 -0.000643 0.000742 -0.002009 -0.010911 4 C 0.071126 0.004171 -0.000470 0.000312 -0.000507 0.001018 5 C -0.017299 -0.016925 -0.000430 -0.000084 0.001964 0.001533 6 H -0.000991 -0.000149 0.000001 -0.000000 0.000007 0.000008 7 H 0.000831 -0.000690 0.000003 -0.000000 0.000006 0.000003 8 H -0.001130 -0.000125 0.000003 -0.000001 0.000010 0.000057 9 H -0.001449 0.000350 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001296 -0.001735 0.000006 0.000004 0.000001 0.000029 11 H 0.001489 0.002835 0.000005 -0.000015 0.000015 0.001408 12 F -0.023426 -0.020266 0.003304 -0.000235 -0.000491 -0.003719 13 C 5.538139 0.073015 -0.069405 -0.028413 -0.045910 0.413396 14 C 0.073015 5.341405 0.444688 0.396156 0.415596 -0.026852 15 H -0.069405 0.444688 0.547702 -0.031380 -0.030857 -0.005043 16 H -0.028413 0.396156 -0.031380 0.587497 -0.033462 -0.007481 17 H -0.045910 0.415596 -0.030857 -0.033462 0.577174 0.007497 18 H 0.413396 -0.026852 -0.005043 -0.007481 0.007497 0.572217 19 H 0.378052 -0.040045 0.007436 -0.007822 -0.005802 -0.035152 20 H -0.004191 0.002004 0.000072 0.000009 -0.000200 -0.000100 21 H 0.009815 -0.002896 0.000086 -0.000101 0.000600 -0.000046 19 20 21 1 C -0.000987 0.396548 0.374033 2 Si 0.001501 -0.029292 -0.010516 3 C 0.007507 -0.001304 -0.014300 4 C -0.006391 0.014152 0.013402 5 C -0.001681 -0.015715 -0.035494 6 H 0.000031 -0.001315 -0.012369 7 H 0.000000 -0.008443 0.007513 8 H 0.000172 -0.000138 0.001012 9 H 0.000022 -0.000178 -0.000134 10 H 0.000038 0.000020 -0.000136 11 H 0.000434 0.000007 -0.000176 12 F 0.002366 -0.002590 0.000631 13 C 0.378052 -0.004191 0.009815 14 C -0.040045 0.002004 -0.002896 15 H 0.007436 0.000072 0.000086 16 H -0.007822 0.000009 -0.000101 17 H -0.005802 -0.000200 0.000600 18 H -0.035152 -0.000100 -0.000046 19 H 0.579633 0.000100 -0.000069 20 H 0.000100 0.561026 -0.031822 21 H -0.000069 -0.031822 0.578059 Mulliken charges: 1 1 C -0.718044 2 Si 1.663906 3 C -0.680334 4 C -0.184038 5 C -0.131262 6 H 0.100079 7 H 0.111650 8 H 0.105114 9 H 0.100200 10 H 0.131976 11 H 0.114430 12 F -0.530505 13 C -0.453199 14 C -0.496250 15 H 0.139260 16 H 0.116707 17 H 0.121311 18 H 0.124084 19 H 0.120657 20 H 0.121350 21 H 0.122907 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473787 2 Si 1.663906 3 C -0.433928 4 C 0.021275 5 C 0.080467 12 F -0.530505 13 C -0.208458 14 C -0.118971 APT charges: 1 1 C -0.294098 2 Si 1.581608 3 C -0.291138 4 C 0.115385 5 C 0.120556 6 H -0.059702 7 H -0.040017 8 H -0.044945 9 H -0.054591 10 H -0.019777 11 H -0.002927 12 F -0.695699 13 C -0.277005 14 C 0.091212 15 H -0.007134 16 H -0.047584 17 H -0.015020 18 H -0.026086 19 H -0.013861 20 H -0.008652 21 H -0.010524 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313274 2 Si 1.581608 3 C -0.313843 4 C 0.015849 5 C 0.020837 12 F -0.695699 13 C -0.316952 14 C 0.021474 Electronic spatial extent (au): = 1312.8143 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3865 Y= 0.5040 Z= -1.7702 Tot= 1.8807 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2619 YY= -57.9063 ZZ= -60.6584 XY= 0.3473 XZ= -1.9498 YZ= 1.3076 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3470 YY= 0.7025 ZZ= -2.0495 XY= 0.3473 XZ= -1.9498 YZ= 1.3076 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1095 YYY= -6.4595 ZZZ= 5.0013 XYY= 2.1375 XXY= -3.2376 XXZ= 4.4421 XZZ= -1.2498 YZZ= 2.0653 YYZ= 3.0675 XYZ= 2.3312 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.3027 YYYY= -363.3587 ZZZZ= -288.9796 XXXY= -7.3062 XXXZ= 4.0983 YYYX= -6.3286 YYYZ= -8.9341 ZZZX= 2.3097 ZZZY= -3.1255 XXYY= -256.1753 XXZZ= -242.1282 YYZZ= -107.1301 XXYZ= -5.2190 YYXZ= 1.5600 ZZXY= 1.3845 N-N= 4.849375518560D+02 E-N=-2.446224583907D+03 KE= 6.240395876286D+02 Exact polarizability: 108.096 0.788 88.513 -0.641 2.782 80.891 Approx polarizability: 132.868 -0.431 124.779 -0.214 0.407 122.075 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006658 0.000015332 0.000011689 2 14 -0.000053969 0.000028622 0.000063555 3 6 0.000010346 -0.000061134 -0.000019427 4 6 -0.000176693 -0.000014036 -0.000162574 5 6 -0.000162425 0.000102044 0.000095082 6 1 0.000061731 0.000010010 -0.000132087 7 1 0.000110386 -0.000105949 0.000008407 8 1 0.000152794 0.000045609 0.000032599 9 1 0.000012713 -0.000038817 0.000151072 10 1 -0.000007669 0.000031652 0.000021061 11 1 0.000007018 0.000026491 -0.000025100 12 9 0.000002788 -0.000005238 -0.000014957 13 6 0.000286460 -0.000009107 -0.000370881 14 6 0.000470466 -0.000072817 -0.000842519 15 1 -0.000215866 0.000813596 0.000229908 16 1 -0.000144741 -0.000657004 -0.000172749 17 1 -0.000240934 -0.000085576 0.001051733 18 1 -0.000017075 -0.000015191 0.000067916 19 1 -0.000093012 0.000018289 0.000004557 20 1 0.000002857 -0.000015034 0.000012698 21 1 -0.000011832 -0.000011742 -0.000009984 ------------------------------------------------------------------- Cartesian Forces: Max 0.001051733 RMS 0.000245645 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 42 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9394627206 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= -0.000031 0.000002 0.000099 Rot= 1.000000 -0.000005 0.000015 -0.000003 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) = -626.034842121 A.U. after 6 cycles NFock= 6 Conv=0.92D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51309705D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.48D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.89D+00 2.42D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.39D-02 2.40D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.68D-04 1.10D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.90D-07 4.58D-05. 38 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.45D-10 1.71D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.28D-13 5.19D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.30D-16 1.86D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 362 with 66 vectors. Isotropic polarizability for W= 0.000000 92.49 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. ********************************************************************** Alpha occ. eigenvalues -- -66.10929 -24.64788 -10.17198 -10.17101 -10.16599 Alpha occ. eigenvalues -- -10.16082 -10.15281 -10.15259 -5.27930 -3.64009 Alpha occ. eigenvalues -- -3.63661 -3.63588 -1.16478 -0.80774 -0.76043 Alpha occ. eigenvalues -- -0.71203 -0.65208 -0.62026 -0.57002 -0.51462 Alpha occ. eigenvalues -- -0.47202 -0.46762 -0.44889 -0.44118 -0.43058 Alpha occ. eigenvalues -- -0.41329 -0.40916 -0.39079 -0.37123 -0.36599 Alpha occ. eigenvalues -- -0.35526 -0.35457 -0.34005 -0.33077 -0.28824 Alpha occ. eigenvalues -- -0.28372 Alpha virt. eigenvalues -- -0.00748 0.00509 0.01396 0.01889 0.03326 Alpha virt. eigenvalues -- 0.03657 0.04070 0.05094 0.05551 0.05899 Alpha virt. eigenvalues -- 0.06262 0.07212 0.08214 0.08565 0.08834 Alpha virt. eigenvalues -- 0.09906 0.10345 0.10763 0.11361 0.11573 Alpha virt. eigenvalues -- 0.11923 0.12471 0.12821 0.13470 0.14435 Alpha virt. eigenvalues -- 0.14671 0.15241 0.15685 0.16233 0.16390 Alpha virt. eigenvalues -- 0.17183 0.18177 0.20073 0.20546 0.20806 Alpha virt. eigenvalues -- 0.21164 0.22858 0.22937 0.24345 0.24925 Alpha virt. eigenvalues -- 0.25705 0.26258 0.26762 0.28081 0.29521 Alpha virt. eigenvalues -- 0.30324 0.30497 0.30931 0.32912 0.33456 Alpha virt. eigenvalues -- 0.33969 0.35523 0.36211 0.36940 0.37663 Alpha virt. eigenvalues -- 0.39798 0.41178 0.42067 0.42232 0.43492 Alpha virt. eigenvalues -- 0.44421 0.46165 0.46718 0.47209 0.48926 Alpha virt. eigenvalues -- 0.51188 0.51372 0.52118 0.54719 0.55196 Alpha virt. eigenvalues -- 0.55727 0.57268 0.58145 0.60237 0.60995 Alpha virt. eigenvalues -- 0.62133 0.63031 0.63687 0.63859 0.65065 Alpha virt. eigenvalues -- 0.66344 0.67054 0.67333 0.70557 0.70840 Alpha virt. eigenvalues -- 0.71907 0.72295 0.73428 0.74242 0.75168 Alpha virt. eigenvalues -- 0.75434 0.76396 0.77456 0.80255 0.80927 Alpha virt. eigenvalues -- 0.83211 0.85865 0.86584 0.88235 0.89287 Alpha virt. eigenvalues -- 0.92239 0.94022 0.95531 0.97440 0.98442 Alpha virt. eigenvalues -- 1.04023 1.05341 1.06669 1.08566 1.09052 Alpha virt. eigenvalues -- 1.13126 1.14712 1.15536 1.18210 1.18922 Alpha virt. eigenvalues -- 1.23335 1.23876 1.25437 1.27051 1.28454 Alpha virt. eigenvalues -- 1.29365 1.31097 1.32949 1.35477 1.36870 Alpha virt. eigenvalues -- 1.38134 1.38568 1.39965 1.43583 1.44091 Alpha virt. eigenvalues -- 1.46162 1.47663 1.48647 1.51014 1.52523 Alpha virt. eigenvalues -- 1.57108 1.65077 1.68283 1.69464 1.72970 Alpha virt. eigenvalues -- 1.73781 1.77869 1.79919 1.80542 1.82392 Alpha virt. eigenvalues -- 1.84293 1.86631 1.87255 1.88381 1.89894 Alpha virt. eigenvalues -- 1.91668 1.93650 1.98017 1.99939 2.02064 Alpha virt. eigenvalues -- 2.02887 2.07622 2.09243 2.12017 2.14069 Alpha virt. eigenvalues -- 2.16154 2.18112 2.19702 2.21560 2.22801 Alpha virt. eigenvalues -- 2.23690 2.25735 2.27120 2.28577 2.30679 Alpha virt. eigenvalues -- 2.32637 2.33653 2.34970 2.37672 2.38658 Alpha virt. eigenvalues -- 2.39613 2.42607 2.43713 2.46370 2.47306 Alpha virt. eigenvalues -- 2.51760 2.56381 2.57222 2.60935 2.64585 Alpha virt. eigenvalues -- 2.70212 2.73804 2.75543 2.76773 2.78129 Alpha virt. eigenvalues -- 2.80071 2.80950 2.81588 2.83487 2.84827 Alpha virt. eigenvalues -- 2.87127 2.90135 2.91196 2.98224 3.03616 Alpha virt. eigenvalues -- 3.12125 3.20692 3.21784 3.23542 3.26725 Alpha virt. eigenvalues -- 3.27574 3.28699 3.29380 3.32897 3.35950 Alpha virt. eigenvalues -- 3.40566 3.41891 3.44042 3.44740 3.47452 Alpha virt. eigenvalues -- 3.49574 3.51114 3.52600 3.54718 3.55506 Alpha virt. eigenvalues -- 3.55904 3.58769 3.60687 3.60860 3.63615 Alpha virt. eigenvalues -- 3.65371 3.65864 3.69906 3.72964 3.73968 Alpha virt. eigenvalues -- 3.80083 3.81733 3.85862 3.90920 3.93744 Alpha virt. eigenvalues -- 4.18904 4.19705 4.21138 4.23418 4.23637 Alpha virt. eigenvalues -- 4.27823 4.31161 4.39660 4.41633 4.42145 Alpha virt. eigenvalues -- 4.46341 5.97224 6.40392 6.43806 6.49436 Alpha virt. eigenvalues -- 9.10151 9.10295 9.23272 9.27068 9.46466 Alpha virt. eigenvalues -- 11.54714 11.66554 11.74032 23.85186 23.89539 Alpha virt. eigenvalues -- 23.96522 23.99472 24.01455 24.04308 66.89344 Alpha virt. eigenvalues -- 141.47454 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.761194 0.238839 0.014104 -0.053845 0.042655 -0.024277 2 Si 0.238839 11.529509 0.298096 -0.063337 -0.043060 0.001748 3 C 0.014104 0.298096 5.729992 0.092749 -0.067177 0.012196 4 C -0.053845 -0.063337 0.092749 5.301016 0.125720 -0.032758 5 C 0.042655 -0.043060 -0.067177 0.125720 5.382824 0.399264 6 H -0.024277 0.001748 0.012196 -0.032758 0.399264 0.608581 7 H -0.081835 0.018698 -0.009792 -0.049620 0.463854 -0.040187 8 H -0.008175 0.014366 -0.070088 0.453361 -0.054656 -0.008767 9 H 0.018780 0.003688 -0.018946 0.396524 -0.042761 -0.000704 10 H -0.015200 -0.006583 0.400608 -0.056157 0.020134 -0.000147 11 H 0.000941 -0.034258 0.383801 -0.018313 0.013639 -0.000186 12 F 0.049314 0.290296 0.017311 -0.008172 -0.025357 -0.000070 13 C -0.030383 0.268185 -0.077588 0.070921 -0.016962 -0.001004 14 C 0.042928 -0.111817 -0.003691 0.004077 -0.016619 -0.000154 15 H -0.001404 -0.002841 -0.000598 -0.000446 -0.000505 0.000001 16 H 0.000503 0.007052 0.000715 0.000302 -0.000069 -0.000000 17 H -0.004914 0.000052 -0.001993 -0.000473 0.001963 0.000007 18 H -0.000468 -0.031431 -0.010930 0.001048 0.001524 0.000008 19 H -0.000810 0.001187 0.007488 -0.006276 -0.001856 0.000031 20 H 0.396369 -0.029301 -0.001263 0.014150 -0.015612 -0.001322 21 H 0.373969 -0.010482 -0.014288 0.013354 -0.035405 -0.012367 7 8 9 10 11 12 1 C -0.081835 -0.008175 0.018780 -0.015200 0.000941 0.049314 2 Si 0.018698 0.014366 0.003688 -0.006583 -0.034258 0.290296 3 C -0.009792 -0.070088 -0.018946 0.400608 0.383801 0.017311 4 C -0.049620 0.453361 0.396524 -0.056157 -0.018313 -0.008172 5 C 0.463854 -0.054656 -0.042761 0.020134 0.013639 -0.025357 6 H -0.040187 -0.008767 -0.000704 -0.000147 -0.000186 -0.000070 7 H 0.587985 0.007968 -0.007830 0.000817 -0.000247 -0.000656 8 H 0.007968 0.604600 -0.040199 0.007613 -0.010812 -0.000155 9 H -0.007830 -0.040199 0.604889 -0.011544 -0.000673 -0.000045 10 H 0.000817 0.007613 -0.011544 0.563077 -0.030055 -0.001556 11 H -0.000247 -0.010812 -0.000673 -0.030055 0.575092 0.000670 12 F -0.000656 -0.000155 -0.000045 -0.001556 0.000670 9.253211 13 C 0.000848 -0.001127 -0.001457 -0.001223 0.001446 -0.023581 14 C -0.000694 -0.000118 0.000346 -0.001694 0.002811 -0.020107 15 H 0.000004 0.000003 0.000000 0.000006 0.000005 0.003290 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000233 17 H 0.000006 0.000009 0.000000 0.000001 0.000015 -0.000526 18 H 0.000003 0.000057 -0.000001 0.000028 0.001409 -0.003726 19 H 0.000001 0.000170 0.000022 0.000037 0.000432 0.002367 20 H -0.008458 -0.000141 -0.000178 0.000020 0.000007 -0.002611 21 H 0.007512 0.001013 -0.000133 -0.000136 -0.000177 0.000629 13 14 15 16 17 18 1 C -0.030383 0.042928 -0.001404 0.000503 -0.004914 -0.000468 2 Si 0.268185 -0.111817 -0.002841 0.007052 0.000052 -0.031431 3 C -0.077588 -0.003691 -0.000598 0.000715 -0.001993 -0.010930 4 C 0.070921 0.004077 -0.000446 0.000302 -0.000473 0.001048 5 C -0.016962 -0.016619 -0.000505 -0.000069 0.001963 0.001524 6 H -0.001004 -0.000154 0.000001 -0.000000 0.000007 0.000008 7 H 0.000848 -0.000694 0.000004 -0.000000 0.000006 0.000003 8 H -0.001127 -0.000118 0.000003 -0.000001 0.000009 0.000057 9 H -0.001457 0.000346 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001223 -0.001694 0.000006 0.000004 0.000001 0.000028 11 H 0.001446 0.002811 0.000005 -0.000015 0.000015 0.001409 12 F -0.023581 -0.020107 0.003290 -0.000233 -0.000526 -0.003726 13 C 5.537668 0.072609 -0.069247 -0.029143 -0.045667 0.413418 14 C 0.072609 5.337380 0.445207 0.396416 0.415645 -0.026697 15 H -0.069247 0.445207 0.548274 -0.030932 -0.032674 -0.005146 16 H -0.029143 0.396416 -0.030932 0.586320 -0.032050 -0.007396 17 H -0.045667 0.415645 -0.032674 -0.032050 0.577148 0.007481 18 H 0.413418 -0.026697 -0.005146 -0.007396 0.007481 0.572283 19 H 0.377743 -0.039229 0.007413 -0.007827 -0.005965 -0.035275 20 H -0.004156 0.001938 0.000073 0.000009 -0.000206 -0.000100 21 H 0.009829 -0.002931 0.000087 -0.000100 0.000587 -0.000047 19 20 21 1 C -0.000810 0.396369 0.373969 2 Si 0.001187 -0.029301 -0.010482 3 C 0.007488 -0.001263 -0.014288 4 C -0.006276 0.014150 0.013354 5 C -0.001856 -0.015612 -0.035405 6 H 0.000031 -0.001322 -0.012367 7 H 0.000001 -0.008458 0.007512 8 H 0.000170 -0.000141 0.001013 9 H 0.000022 -0.000178 -0.000133 10 H 0.000037 0.000020 -0.000136 11 H 0.000432 0.000007 -0.000177 12 F 0.002367 -0.002611 0.000629 13 C 0.377743 -0.004156 0.009829 14 C -0.039229 0.001938 -0.002931 15 H 0.007413 0.000073 0.000087 16 H -0.007827 0.000009 -0.000100 17 H -0.005965 -0.000206 0.000587 18 H -0.035275 -0.000100 -0.000047 19 H 0.579622 0.000100 -0.000064 20 H 0.000100 0.561087 -0.031808 21 H -0.000064 -0.031808 0.577903 Mulliken charges: 1 1 C -0.718284 2 Si 1.661394 3 C -0.680707 4 C -0.183824 5 C -0.131539 6 H 0.100107 7 H 0.111625 8 H 0.105078 9 H 0.100224 10 H 0.131950 11 H 0.114468 12 F -0.530294 13 C -0.451130 14 C -0.495604 15 H 0.139431 16 H 0.116447 17 H 0.121551 18 H 0.123957 19 H 0.120690 20 H 0.121401 21 H 0.123057 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473826 2 Si 1.661394 3 C -0.434289 4 C 0.021478 5 C 0.080193 12 F -0.530294 13 C -0.206483 14 C -0.118175 APT charges: 1 1 C -0.294248 2 Si 1.580708 3 C -0.291236 4 C 0.115143 5 C 0.120368 6 H -0.059521 7 H -0.039835 8 H -0.044759 9 H -0.054374 10 H -0.019774 11 H -0.002902 12 F -0.695598 13 C -0.276623 14 C 0.091027 15 H -0.008127 16 H -0.045913 17 H -0.015300 18 H -0.026051 19 H -0.013813 20 H -0.008673 21 H -0.010499 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313419 2 Si 1.580708 3 C -0.313913 4 C 0.016010 5 C 0.021013 12 F -0.695598 13 C -0.316488 14 C 0.021687 Electronic spatial extent (au): = 1312.6924 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3890 Y= 0.5046 Z= -1.7636 Tot= 1.8751 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2863 YY= -57.9191 ZZ= -60.6545 XY= 0.3426 XZ= -1.9418 YZ= 1.3414 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3336 YY= 0.7009 ZZ= -2.0345 XY= 0.3426 XZ= -1.9418 YZ= 1.3414 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0671 YYY= -6.4761 ZZZ= 4.9843 XYY= 2.1028 XXY= -3.3035 XXZ= 4.4422 XZZ= -1.2195 YZZ= 2.0503 YYZ= 3.1236 XYZ= 2.4796 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.5616 YYYY= -363.4224 ZZZZ= -288.9754 XXXY= -7.4898 XXXZ= 3.8327 YYYX= -6.4221 YYYZ= -8.8996 ZZZX= 2.2289 ZZZY= -3.1631 XXYY= -256.3068 XXZZ= -242.0674 YYZZ= -107.1813 XXYZ= -4.8952 YYXZ= 1.7813 ZZXY= 1.3320 N-N= 4.849394627206D+02 E-N=-2.446227907637D+03 KE= 6.240391781549D+02 Exact polarizability: 108.056 0.771 88.507 -0.625 2.830 80.909 Approx polarizability: 132.829 -0.460 124.776 -0.204 0.515 122.130 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007062 -0.000015809 -0.000010998 2 14 0.000053729 -0.000028627 -0.000063570 3 6 -0.000009760 0.000060694 0.000018231 4 6 0.000176633 0.000013498 0.000161610 5 6 0.000161761 -0.000102964 -0.000094695 6 1 -0.000062190 -0.000011230 0.000132595 7 1 -0.000110730 0.000104196 -0.000008729 8 1 -0.000152471 -0.000045489 -0.000032733 9 1 -0.000012097 0.000037996 -0.000152076 10 1 0.000008333 -0.000032588 -0.000022585 11 1 -0.000006100 -0.000026208 0.000023664 12 9 -0.000002856 0.000004313 0.000014444 13 6 -0.000286277 0.000009518 0.000370375 14 6 -0.000471374 0.000087377 0.000849775 15 1 0.000216246 -0.000814194 -0.000236262 16 1 0.000143974 0.000657971 0.000176803 17 1 0.000242189 0.000076323 -0.001052499 18 1 0.000017432 0.000016064 -0.000068405 19 1 0.000093143 -0.000016724 -0.000004311 20 1 -0.000003783 0.000014091 -0.000011685 21 1 0.000011263 0.000011790 0.000011049 ------------------------------------------------------------------- Cartesian Forces: Max 0.001052499 RMS 0.000246348 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 42 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9385216075 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= 0.000134 -0.000040 -0.000008 Rot= 1.000000 0.000009 -0.000002 0.000001 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) = -626.034842112 A.U. after 6 cycles NFock= 6 Conv=0.75D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.50658786D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.48D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.89D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.39D-02 2.40D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.68D-04 1.25D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.95D-07 4.58D-05. 38 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.50D-10 1.70D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.35D-13 4.98D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.35D-16 1.89D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 362 with 66 vectors. Isotropic polarizability for W= 0.000000 92.49 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. ********************************************************************** Alpha occ. eigenvalues -- -66.10927 -24.64788 -10.17198 -10.17101 -10.16598 Alpha occ. eigenvalues -- -10.16081 -10.15277 -10.15258 -5.27929 -3.64007 Alpha occ. eigenvalues -- -3.63659 -3.63587 -1.16479 -0.80770 -0.76043 Alpha occ. eigenvalues -- -0.71198 -0.65201 -0.62024 -0.56979 -0.51456 Alpha occ. eigenvalues -- -0.47185 -0.46797 -0.44931 -0.44086 -0.43069 Alpha occ. eigenvalues -- -0.41345 -0.40897 -0.39092 -0.37112 -0.36559 Alpha occ. eigenvalues -- -0.35571 -0.35434 -0.33990 -0.33104 -0.28820 Alpha occ. eigenvalues -- -0.28367 Alpha virt. eigenvalues -- -0.00751 0.00510 0.01399 0.01888 0.03324 Alpha virt. eigenvalues -- 0.03659 0.04077 0.05089 0.05548 0.05891 Alpha virt. eigenvalues -- 0.06265 0.07216 0.08212 0.08563 0.08831 Alpha virt. eigenvalues -- 0.09907 0.10342 0.10760 0.11363 0.11567 Alpha virt. eigenvalues -- 0.11926 0.12459 0.12817 0.13473 0.14438 Alpha virt. eigenvalues -- 0.14670 0.15243 0.15690 0.16231 0.16393 Alpha virt. eigenvalues -- 0.17200 0.18178 0.20087 0.20553 0.20805 Alpha virt. eigenvalues -- 0.21167 0.22865 0.22938 0.24331 0.24918 Alpha virt. eigenvalues -- 0.25706 0.26227 0.26754 0.28057 0.29539 Alpha virt. eigenvalues -- 0.30335 0.30509 0.30945 0.32889 0.33465 Alpha virt. eigenvalues -- 0.33973 0.35542 0.36191 0.36933 0.37663 Alpha virt. eigenvalues -- 0.39798 0.41182 0.42062 0.42231 0.43480 Alpha virt. eigenvalues -- 0.44421 0.46206 0.46703 0.47187 0.48908 Alpha virt. eigenvalues -- 0.51186 0.51347 0.52110 0.54721 0.55190 Alpha virt. eigenvalues -- 0.55709 0.57296 0.58132 0.60230 0.60986 Alpha virt. eigenvalues -- 0.62165 0.62991 0.63709 0.63892 0.65095 Alpha virt. eigenvalues -- 0.66363 0.67088 0.67329 0.70533 0.70817 Alpha virt. eigenvalues -- 0.71887 0.72306 0.73405 0.74254 0.75107 Alpha virt. eigenvalues -- 0.75441 0.76408 0.77446 0.80263 0.80937 Alpha virt. eigenvalues -- 0.83234 0.85842 0.86595 0.88238 0.89296 Alpha virt. eigenvalues -- 0.92286 0.94082 0.95569 0.97467 0.98442 Alpha virt. eigenvalues -- 1.04017 1.05373 1.06658 1.08590 1.09042 Alpha virt. eigenvalues -- 1.13142 1.14689 1.15510 1.18240 1.18956 Alpha virt. eigenvalues -- 1.23313 1.23875 1.25422 1.27061 1.28455 Alpha virt. eigenvalues -- 1.29367 1.31058 1.32940 1.35495 1.36883 Alpha virt. eigenvalues -- 1.38101 1.38538 1.39971 1.43533 1.44099 Alpha virt. eigenvalues -- 1.46118 1.47655 1.48672 1.51012 1.52482 Alpha virt. eigenvalues -- 1.57075 1.65104 1.68232 1.69418 1.72950 Alpha virt. eigenvalues -- 1.73772 1.77889 1.80022 1.80491 1.82315 Alpha virt. eigenvalues -- 1.84266 1.86682 1.87235 1.88273 1.89846 Alpha virt. eigenvalues -- 1.91666 1.93496 1.97959 1.99903 2.02074 Alpha virt. eigenvalues -- 2.02848 2.07638 2.09310 2.12023 2.14106 Alpha virt. eigenvalues -- 2.16170 2.18146 2.19704 2.21618 2.22905 Alpha virt. eigenvalues -- 2.23738 2.25776 2.27068 2.28573 2.30552 Alpha virt. eigenvalues -- 2.32526 2.33636 2.34904 2.37556 2.38616 Alpha virt. eigenvalues -- 2.39604 2.42655 2.43697 2.46563 2.47308 Alpha virt. eigenvalues -- 2.51587 2.56295 2.57146 2.60804 2.64428 Alpha virt. eigenvalues -- 2.70458 2.73791 2.75507 2.76783 2.78178 Alpha virt. eigenvalues -- 2.80053 2.80966 2.81539 2.83477 2.84847 Alpha virt. eigenvalues -- 2.87159 2.90170 2.91203 2.98256 3.03656 Alpha virt. eigenvalues -- 3.12014 3.20710 3.21758 3.23732 3.26706 Alpha virt. eigenvalues -- 3.27510 3.28639 3.29452 3.32892 3.35943 Alpha virt. eigenvalues -- 3.40605 3.41904 3.44037 3.44753 3.47460 Alpha virt. eigenvalues -- 3.49581 3.51076 3.52626 3.54722 3.55631 Alpha virt. eigenvalues -- 3.55919 3.58753 3.60701 3.60877 3.63675 Alpha virt. eigenvalues -- 3.65471 3.65868 3.69874 3.73036 3.74031 Alpha virt. eigenvalues -- 3.80068 3.81756 3.85892 3.90925 3.93749 Alpha virt. eigenvalues -- 4.18924 4.19722 4.21163 4.23207 4.23823 Alpha virt. eigenvalues -- 4.27900 4.31401 4.39532 4.41550 4.41926 Alpha virt. eigenvalues -- 4.46260 5.97225 6.40389 6.43804 6.49431 Alpha virt. eigenvalues -- 9.10150 9.10294 9.23271 9.27065 9.46465 Alpha virt. eigenvalues -- 11.54705 11.66577 11.74030 23.85202 23.89528 Alpha virt. eigenvalues -- 23.96510 23.99447 24.01459 24.04249 66.89343 Alpha virt. eigenvalues -- 141.47452 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.762892 0.238531 0.013977 -0.053087 0.040742 -0.024601 2 Si 0.238531 11.529962 0.297444 -0.063236 -0.043146 0.001788 3 C 0.013977 0.297444 5.730448 0.092416 -0.067033 0.012237 4 C -0.053087 -0.063236 0.092416 5.303395 0.123933 -0.033240 5 C 0.040742 -0.043146 -0.067033 0.123933 5.386994 0.399665 6 H -0.024601 0.001788 0.012237 -0.033240 0.399665 0.608389 7 H -0.082204 0.018983 -0.009571 -0.050007 0.463763 -0.039652 8 H -0.008031 0.014624 -0.070247 0.453111 -0.054934 -0.008753 9 H 0.018941 0.003665 -0.019271 0.397107 -0.043379 -0.000724 10 H -0.015242 -0.006486 0.400567 -0.056184 0.020111 -0.000148 11 H 0.000984 -0.034373 0.383819 -0.018402 0.013676 -0.000187 12 F 0.049170 0.290390 0.017374 -0.008218 -0.025256 -0.000069 13 C -0.030171 0.268051 -0.077251 0.070827 -0.016818 -0.001018 14 C 0.043120 -0.113242 -0.003826 0.004381 -0.016982 -0.000154 15 H -0.001449 -0.002865 -0.000627 -0.000466 -0.000459 0.000001 16 H 0.000505 0.007061 0.000733 0.000307 -0.000077 -0.000000 17 H -0.005053 0.000150 -0.002003 -0.000497 0.001963 0.000007 18 H -0.000525 -0.031391 -0.010910 0.001005 0.001540 0.000008 19 H -0.000897 0.001473 0.007530 -0.006423 -0.001747 0.000031 20 H 0.396572 -0.029446 -0.001270 0.014181 -0.015779 -0.001338 21 H 0.373737 -0.010336 -0.014254 0.013305 -0.035385 -0.012372 7 8 9 10 11 12 1 C -0.082204 -0.008031 0.018941 -0.015242 0.000984 0.049170 2 Si 0.018983 0.014624 0.003665 -0.006486 -0.034373 0.290390 3 C -0.009571 -0.070247 -0.019271 0.400567 0.383819 0.017374 4 C -0.050007 0.453111 0.397107 -0.056184 -0.018402 -0.008218 5 C 0.463763 -0.054934 -0.043379 0.020111 0.013676 -0.025256 6 H -0.039652 -0.008753 -0.000724 -0.000148 -0.000187 -0.000069 7 H 0.587868 0.007976 -0.007826 0.000816 -0.000254 -0.000673 8 H 0.007976 0.604597 -0.039808 0.007614 -0.010833 -0.000157 9 H -0.007826 -0.039808 0.604701 -0.011549 -0.000685 -0.000046 10 H 0.000816 0.007614 -0.011549 0.563052 -0.029926 -0.001574 11 H -0.000254 -0.010833 -0.000685 -0.029926 0.575013 0.000671 12 F -0.000673 -0.000157 -0.000046 -0.001574 0.000671 9.253301 13 C 0.000845 -0.001154 -0.001457 -0.001235 0.001447 -0.023572 14 C -0.000703 -0.000122 0.000351 -0.001710 0.002834 -0.020181 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003296 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000235 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000507 18 H 0.000003 0.000058 -0.000001 0.000029 0.001410 -0.003721 19 H 0.000000 0.000175 0.000022 0.000037 0.000434 0.002368 20 H -0.008479 -0.000145 -0.000179 0.000020 0.000007 -0.002597 21 H 0.007515 0.001019 -0.000136 -0.000136 -0.000178 0.000630 13 14 15 16 17 18 1 C -0.030171 0.043120 -0.001449 0.000505 -0.005053 -0.000525 2 Si 0.268051 -0.113242 -0.002865 0.007061 0.000150 -0.031391 3 C -0.077251 -0.003826 -0.000627 0.000733 -0.002003 -0.010910 4 C 0.070827 0.004381 -0.000466 0.000307 -0.000497 0.001005 5 C -0.016818 -0.016982 -0.000459 -0.000077 0.001963 0.001540 6 H -0.001018 -0.000154 0.000001 -0.000000 0.000007 0.000008 7 H 0.000845 -0.000703 0.000003 -0.000000 0.000006 0.000003 8 H -0.001154 -0.000122 0.000003 -0.000001 0.000010 0.000058 9 H -0.001457 0.000351 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001235 -0.001710 0.000006 0.000004 0.000001 0.000029 11 H 0.001447 0.002834 0.000005 -0.000015 0.000015 0.001410 12 F -0.023572 -0.020181 0.003296 -0.000235 -0.000507 -0.003721 13 C 5.537914 0.072667 -0.069308 -0.028666 -0.045834 0.413454 14 C 0.072667 5.340291 0.444898 0.396224 0.415610 -0.026873 15 H -0.069308 0.444898 0.547964 -0.031290 -0.031543 -0.005078 16 H -0.028666 0.396224 -0.031290 0.587047 -0.032835 -0.007442 17 H -0.045834 0.415610 -0.031543 -0.032835 0.577078 0.007492 18 H 0.413454 -0.026873 -0.005078 -0.007442 0.007492 0.572248 19 H 0.377831 -0.039734 0.007427 -0.007832 -0.005864 -0.035184 20 H -0.004158 0.001972 0.000072 0.000009 -0.000201 -0.000100 21 H 0.009794 -0.002934 0.000086 -0.000100 0.000595 -0.000046 19 20 21 1 C -0.000897 0.396572 0.373737 2 Si 0.001473 -0.029446 -0.010336 3 C 0.007530 -0.001270 -0.014254 4 C -0.006423 0.014181 0.013305 5 C -0.001747 -0.015779 -0.035385 6 H 0.000031 -0.001338 -0.012372 7 H 0.000000 -0.008479 0.007515 8 H 0.000175 -0.000145 0.001019 9 H 0.000022 -0.000179 -0.000136 10 H 0.000037 0.000020 -0.000136 11 H 0.000434 0.000007 -0.000178 12 F 0.002368 -0.002597 0.000630 13 C 0.377831 -0.004158 0.009794 14 C -0.039734 0.001972 -0.002934 15 H 0.007427 0.000072 0.000086 16 H -0.007832 0.000009 -0.000100 17 H -0.005864 -0.000201 0.000595 18 H -0.035184 -0.000100 -0.000046 19 H 0.579688 0.000100 -0.000068 20 H 0.000100 0.560934 -0.031668 21 H -0.000068 -0.031668 0.578020 Mulliken charges: 1 1 C -0.717908 2 Si 1.662398 3 C -0.680285 4 C -0.184207 5 C -0.131393 6 H 0.100130 7 H 0.111590 8 H 0.104999 9 H 0.100274 10 H 0.131931 11 H 0.114538 12 F -0.530393 13 C -0.452187 14 C -0.495887 15 H 0.139323 16 H 0.116603 17 H 0.121410 18 H 0.124024 19 H 0.120632 20 H 0.121495 21 H 0.122913 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473501 2 Si 1.662398 3 C -0.433815 4 C 0.021067 5 C 0.080327 12 F -0.530393 13 C -0.207531 14 C -0.118551 APT charges: 1 1 C -0.294332 2 Si 1.580730 3 C -0.291353 4 C 0.114773 5 C 0.119889 6 H -0.059095 7 H -0.039430 8 H -0.044502 9 H -0.054078 10 H -0.019756 11 H -0.002854 12 F -0.695618 13 C -0.276854 14 C 0.091156 15 H -0.007592 16 H -0.046951 17 H -0.015060 18 H -0.026076 19 H -0.013854 20 H -0.008618 21 H -0.010525 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313475 2 Si 1.580730 3 C -0.313964 4 C 0.016193 5 C 0.021365 12 F -0.695618 13 C -0.316784 14 C 0.021553 Electronic spatial extent (au): = 1312.6787 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3857 Y= 0.5035 Z= -1.7671 Tot= 1.8775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2901 YY= -57.9247 ZZ= -60.6547 XY= 0.3481 XZ= -1.9506 YZ= 1.3032 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3331 YY= 0.6985 ZZ= -2.0316 XY= 0.3481 XZ= -1.9506 YZ= 1.3032 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1897 YYY= -6.4505 ZZZ= 5.0090 XYY= 2.1218 XXY= -3.3117 XXZ= 4.4728 XZZ= -1.2237 YZZ= 2.0661 YYZ= 3.0668 XYZ= 2.4455 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.5456 YYYY= -363.4801 ZZZZ= -288.9778 XXXY= -7.2484 XXXZ= 3.9528 YYYX= -6.4261 YYYZ= -8.9539 ZZZX= 2.2310 ZZZY= -3.1264 XXYY= -256.2349 XXZZ= -242.2442 YYZZ= -107.1434 XXYZ= -5.2277 YYXZ= 1.7167 ZZXY= 1.3431 N-N= 4.849385216075D+02 E-N=-2.446226569173D+03 KE= 6.240389771270D+02 Exact polarizability: 108.074 0.787 88.516 -0.631 2.793 80.889 Approx polarizability: 132.858 -0.434 124.798 -0.205 0.432 122.098 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000100029 -0.000226177 -0.000064595 2 14 -0.000070538 0.000030421 -0.000014397 3 6 -0.000023353 0.000257070 0.000051254 4 6 0.000723365 0.000100572 0.000665708 5 6 0.000910134 -0.000555075 -0.000553710 6 1 -0.000347969 -0.000073369 0.000714079 7 1 -0.000590637 0.000576418 -0.000050305 8 1 -0.000624289 -0.000190358 -0.000133648 9 1 -0.000037313 0.000137329 -0.000627776 10 1 0.000050585 -0.000147018 -0.000096711 11 1 -0.000040064 -0.000127335 0.000109172 12 9 0.000003251 -0.000008251 0.000020041 13 6 0.000088450 -0.000017818 -0.000052451 14 6 0.000144068 -0.000084892 -0.000150317 15 1 -0.000128854 0.000184425 0.000080492 16 1 -0.000073826 -0.000071187 -0.000104573 17 1 0.000012882 -0.000000525 0.000213491 18 1 -0.000012816 -0.000008413 -0.000000643 19 1 -0.000008813 -0.000001129 0.000000824 20 1 0.000055558 0.000110812 -0.000109880 21 1 0.000070208 0.000114500 0.000103946 ------------------------------------------------------------------- Cartesian Forces: Max 0.000910134 RMS 0.000282971 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 43 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9385183208 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.19D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= -0.000134 0.000040 0.000008 Rot= 1.000000 -0.000009 0.000002 -0.000001 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) = -626.034842093 A.U. after 6 cycles NFock= 6 Conv=0.54D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.52665310D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.47D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.35D-02 2.39D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.66D-04 1.08D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.79D-07 4.55D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.35D-10 1.70D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.20D-13 4.80D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.20D-16 1.81D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.50 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. ********************************************************************** Alpha occ. eigenvalues -- -66.10933 -24.64786 -10.17197 -10.17098 -10.16598 Alpha occ. eigenvalues -- -10.16081 -10.15283 -10.15262 -5.27933 -3.64012 Alpha occ. eigenvalues -- -3.63665 -3.63592 -1.16476 -0.80778 -0.76044 Alpha occ. eigenvalues -- -0.71209 -0.65219 -0.62029 -0.57034 -0.51464 Alpha occ. eigenvalues -- -0.47230 -0.46704 -0.44917 -0.44095 -0.43036 Alpha occ. eigenvalues -- -0.41315 -0.40911 -0.39082 -0.37090 -0.36569 Alpha occ. eigenvalues -- -0.35563 -0.35504 -0.34028 -0.33031 -0.28836 Alpha occ. eigenvalues -- -0.28377 Alpha virt. eigenvalues -- -0.00747 0.00508 0.01395 0.01892 0.03327 Alpha virt. eigenvalues -- 0.03655 0.04067 0.05098 0.05548 0.05897 Alpha virt. eigenvalues -- 0.06266 0.07220 0.08217 0.08564 0.08834 Alpha virt. eigenvalues -- 0.09917 0.10351 0.10762 0.11361 0.11572 Alpha virt. eigenvalues -- 0.11921 0.12478 0.12829 0.13472 0.14438 Alpha virt. eigenvalues -- 0.14675 0.15237 0.15682 0.16231 0.16396 Alpha virt. eigenvalues -- 0.17194 0.18158 0.20073 0.20541 0.20806 Alpha virt. eigenvalues -- 0.21154 0.22844 0.22944 0.24370 0.24945 Alpha virt. eigenvalues -- 0.25710 0.26297 0.26764 0.28105 0.29509 Alpha virt. eigenvalues -- 0.30307 0.30519 0.30912 0.32908 0.33441 Alpha virt. eigenvalues -- 0.33965 0.35511 0.36192 0.36951 0.37653 Alpha virt. eigenvalues -- 0.39795 0.41173 0.42060 0.42239 0.43522 Alpha virt. eigenvalues -- 0.44429 0.46171 0.46715 0.47248 0.48898 Alpha virt. eigenvalues -- 0.51218 0.51344 0.52155 0.54720 0.55189 Alpha virt. eigenvalues -- 0.55742 0.57295 0.58170 0.60250 0.60996 Alpha virt. eigenvalues -- 0.62141 0.63003 0.63656 0.63829 0.65051 Alpha virt. eigenvalues -- 0.66325 0.67065 0.67312 0.70567 0.70878 Alpha virt. eigenvalues -- 0.71912 0.72288 0.73424 0.74232 0.75127 Alpha virt. eigenvalues -- 0.75445 0.76406 0.77444 0.80263 0.80928 Alpha virt. eigenvalues -- 0.83209 0.85844 0.86579 0.88219 0.89250 Alpha virt. eigenvalues -- 0.92197 0.94061 0.95501 0.97463 0.98407 Alpha virt. eigenvalues -- 1.04001 1.05308 1.06675 1.08537 1.09042 Alpha virt. eigenvalues -- 1.13105 1.14749 1.15543 1.18215 1.18944 Alpha virt. eigenvalues -- 1.23322 1.23907 1.25473 1.27061 1.28427 Alpha virt. eigenvalues -- 1.29370 1.31095 1.32954 1.35457 1.36869 Alpha virt. eigenvalues -- 1.38176 1.38612 1.39943 1.43578 1.44066 Alpha virt. eigenvalues -- 1.46148 1.47713 1.48683 1.51057 1.52535 Alpha virt. eigenvalues -- 1.57176 1.65117 1.68355 1.69550 1.72978 Alpha virt. eigenvalues -- 1.73794 1.78015 1.80029 1.80585 1.82542 Alpha virt. eigenvalues -- 1.84316 1.86702 1.87313 1.88470 1.89906 Alpha virt. eigenvalues -- 1.91700 1.93632 1.98089 1.99866 2.02067 Alpha virt. eigenvalues -- 2.02974 2.07570 2.09101 2.11982 2.14056 Alpha virt. eigenvalues -- 2.16125 2.18059 2.19663 2.21476 2.22797 Alpha virt. eigenvalues -- 2.23649 2.25721 2.27222 2.28572 2.30828 Alpha virt. eigenvalues -- 2.32636 2.33652 2.35113 2.37603 2.38651 Alpha virt. eigenvalues -- 2.39604 2.42733 2.43703 2.46445 2.47297 Alpha virt. eigenvalues -- 2.52026 2.56555 2.57246 2.60998 2.64509 Alpha virt. eigenvalues -- 2.70369 2.73797 2.75583 2.76771 2.78032 Alpha virt. eigenvalues -- 2.79964 2.80928 2.81551 2.83487 2.84818 Alpha virt. eigenvalues -- 2.87065 2.90067 2.91223 2.98196 3.03543 Alpha virt. eigenvalues -- 3.12046 3.20579 3.21856 3.23680 3.26833 Alpha virt. eigenvalues -- 3.27754 3.28704 3.29489 3.32938 3.36009 Alpha virt. eigenvalues -- 3.40580 3.41865 3.44001 3.44707 3.47362 Alpha virt. eigenvalues -- 3.49551 3.51081 3.52577 3.54711 3.55301 Alpha virt. eigenvalues -- 3.55934 3.58794 3.60656 3.60841 3.63533 Alpha virt. eigenvalues -- 3.65225 3.65856 3.69972 3.72864 3.73886 Alpha virt. eigenvalues -- 3.80105 3.81709 3.85842 3.90929 3.93742 Alpha virt. eigenvalues -- 4.18873 4.19701 4.21121 4.23264 4.23773 Alpha virt. eigenvalues -- 4.27704 4.30775 4.39807 4.41717 4.42512 Alpha virt. eigenvalues -- 4.46463 5.97230 6.40392 6.43809 6.49439 Alpha virt. eigenvalues -- 9.10153 9.10298 9.23270 9.27072 9.46467 Alpha virt. eigenvalues -- 11.54721 11.66543 11.74051 23.85161 23.89538 Alpha virt. eigenvalues -- 23.96541 23.99511 24.01486 24.04402 66.89345 Alpha virt. eigenvalues -- 141.47469 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.759370 0.238931 0.014369 -0.054366 0.043754 -0.023785 2 Si 0.238931 11.528633 0.297990 -0.063309 -0.042504 0.001689 3 C 0.014369 0.297990 5.728771 0.093184 -0.066952 0.012085 4 C -0.054366 -0.063309 0.093184 5.298769 0.126831 -0.031992 5 C 0.043754 -0.042504 -0.066952 0.126831 5.379298 0.398610 6 H -0.023785 0.001689 0.012085 -0.031992 0.398610 0.608915 7 H -0.081302 0.018270 -0.010066 -0.049062 0.463945 -0.040975 8 H -0.008447 0.014007 -0.069806 0.453664 -0.054157 -0.008786 9 H 0.018614 0.003670 -0.018486 0.395703 -0.041866 -0.000672 10 H -0.015250 -0.006691 0.401046 -0.056385 0.020313 -0.000146 11 H 0.000927 -0.034057 0.383577 -0.018100 0.013526 -0.000184 12 F 0.049318 0.290543 0.017237 -0.008158 -0.025488 -0.000070 13 C -0.029936 0.267923 -0.077556 0.071214 -0.017425 -0.000977 14 C 0.042942 -0.112250 -0.003637 0.003870 -0.016570 -0.000150 15 H -0.001443 -0.002838 -0.000615 -0.000449 -0.000476 0.000001 16 H 0.000494 0.007067 0.000725 0.000306 -0.000076 -0.000000 17 H -0.004990 0.000077 -0.002000 -0.000481 0.001961 0.000007 18 H -0.000469 -0.031466 -0.010933 0.001063 0.001516 0.000008 19 H -0.000900 0.001206 0.007464 -0.006242 -0.001790 0.000031 20 H 0.396347 -0.029150 -0.001297 0.014123 -0.015549 -0.001299 21 H 0.374260 -0.010656 -0.014337 0.013454 -0.035520 -0.012365 7 8 9 10 11 12 1 C -0.081302 -0.008447 0.018614 -0.015250 0.000927 0.049318 2 Si 0.018270 0.014007 0.003670 -0.006691 -0.034057 0.290543 3 C -0.010066 -0.069806 -0.018486 0.401046 0.383577 0.017237 4 C -0.049062 0.453664 0.395703 -0.056385 -0.018100 -0.008158 5 C 0.463945 -0.054157 -0.041866 0.020313 0.013526 -0.025488 6 H -0.040975 -0.008786 -0.000672 -0.000146 -0.000184 -0.000070 7 H 0.588196 0.007958 -0.007842 0.000812 -0.000238 -0.000629 8 H 0.007958 0.604673 -0.040860 0.007614 -0.010778 -0.000151 9 H -0.007842 -0.040860 0.605213 -0.011532 -0.000653 -0.000045 10 H 0.000812 0.007614 -0.011532 0.563038 -0.030253 -0.001520 11 H -0.000238 -0.010778 -0.000653 -0.030253 0.575227 0.000667 12 F -0.000629 -0.000151 -0.000045 -0.001520 0.000667 9.253101 13 C 0.000834 -0.001103 -0.001450 -0.001283 0.001489 -0.023430 14 C -0.000682 -0.000121 0.000345 -0.001719 0.002813 -0.020193 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003299 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000234 17 H 0.000006 0.000009 0.000000 0.000001 0.000015 -0.000509 18 H 0.000003 0.000056 -0.000001 0.000029 0.001407 -0.003725 19 H 0.000001 0.000166 0.000021 0.000037 0.000431 0.002365 20 H -0.008422 -0.000134 -0.000177 0.000021 0.000007 -0.002603 21 H 0.007511 0.001006 -0.000132 -0.000136 -0.000175 0.000631 13 14 15 16 17 18 1 C -0.029936 0.042942 -0.001443 0.000494 -0.004990 -0.000469 2 Si 0.267923 -0.112250 -0.002838 0.007067 0.000077 -0.031466 3 C -0.077556 -0.003637 -0.000615 0.000725 -0.002000 -0.010933 4 C 0.071214 0.003870 -0.000449 0.000306 -0.000481 0.001063 5 C -0.017425 -0.016570 -0.000476 -0.000076 0.001961 0.001516 6 H -0.000977 -0.000150 0.000001 -0.000000 0.000007 0.000008 7 H 0.000834 -0.000682 0.000003 -0.000000 0.000006 0.000003 8 H -0.001103 -0.000121 0.000003 -0.000001 0.000009 0.000056 9 H -0.001450 0.000345 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001283 -0.001719 0.000006 0.000004 0.000001 0.000029 11 H 0.001489 0.002813 0.000005 -0.000015 0.000015 0.001407 12 F -0.023430 -0.020193 0.003299 -0.000234 -0.000509 -0.003725 13 C 5.537892 0.072910 -0.069344 -0.028878 -0.045746 0.413357 14 C 0.072910 5.338556 0.445021 0.396333 0.415667 -0.026662 15 H -0.069344 0.445021 0.547983 -0.031021 -0.031979 -0.005111 16 H -0.028878 0.396333 -0.031021 0.586758 -0.032668 -0.007435 17 H -0.045746 0.415667 -0.031979 -0.032668 0.577204 0.007485 18 H 0.413357 -0.026662 -0.005111 -0.007435 0.007485 0.572249 19 H 0.377969 -0.039533 0.007420 -0.007817 -0.005903 -0.035243 20 H -0.004189 0.001971 0.000073 0.000009 -0.000205 -0.000100 21 H 0.009850 -0.002895 0.000087 -0.000100 0.000592 -0.000046 19 20 21 1 C -0.000900 0.396347 0.374260 2 Si 0.001206 -0.029150 -0.010656 3 C 0.007464 -0.001297 -0.014337 4 C -0.006242 0.014123 0.013454 5 C -0.001790 -0.015549 -0.035520 6 H 0.000031 -0.001299 -0.012365 7 H 0.000001 -0.008422 0.007511 8 H 0.000166 -0.000134 0.001006 9 H 0.000021 -0.000177 -0.000132 10 H 0.000037 0.000021 -0.000136 11 H 0.000431 0.000007 -0.000175 12 F 0.002365 -0.002603 0.000631 13 C 0.377969 -0.004189 0.009850 14 C -0.039533 0.001971 -0.002895 15 H 0.007420 0.000073 0.000087 16 H -0.007817 0.000009 -0.000100 17 H -0.005903 -0.000205 0.000592 18 H -0.035243 -0.000100 -0.000046 19 H 0.579564 0.000101 -0.000065 20 H 0.000101 0.561178 -0.031963 21 H -0.000065 -0.031963 0.577949 Mulliken charges: 1 1 C -0.718438 2 Si 1.662913 3 C -0.680764 4 C -0.183635 5 C -0.131381 6 H 0.100054 7 H 0.111679 8 H 0.105188 9 H 0.100148 10 H 0.131994 11 H 0.114362 12 F -0.530405 13 C -0.452120 14 C -0.496017 15 H 0.139374 16 H 0.116551 17 H 0.121455 18 H 0.124018 19 H 0.120715 20 H 0.121259 21 H 0.123049 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.474130 2 Si 1.662913 3 C -0.434408 4 C 0.021701 5 C 0.080353 12 F -0.530405 13 C -0.207387 14 C -0.118637 APT charges: 1 1 C -0.294015 2 Si 1.581588 3 C -0.291023 4 C 0.115744 5 C 0.121017 6 H -0.060118 7 H -0.040413 8 H -0.045198 9 H -0.054879 10 H -0.019796 11 H -0.002974 12 F -0.695681 13 C -0.276775 14 C 0.091119 15 H -0.007681 16 H -0.046553 17 H -0.015279 18 H -0.026059 19 H -0.013819 20 H -0.008704 21 H -0.010501 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313220 2 Si 1.581588 3 C -0.313793 4 C 0.015667 5 C 0.020486 12 F -0.695681 13 C -0.316653 14 C 0.021605 Electronic spatial extent (au): = 1312.8281 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3897 Y= 0.5051 Z= -1.7667 Tot= 1.8784 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2582 YY= -57.9007 ZZ= -60.6583 XY= 0.3418 XZ= -1.9409 YZ= 1.3458 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3476 YY= 0.7050 ZZ= -2.0526 XY= 0.3418 XZ= -1.9409 YZ= 1.3458 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.9894 YYY= -6.4849 ZZZ= 4.9766 XYY= 2.1193 XXY= -3.2294 XXZ= 4.4117 XZZ= -1.2449 YZZ= 2.0493 YYZ= 3.1243 XYZ= 2.3649 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.3155 YYYY= -363.2998 ZZZZ= -288.9786 XXXY= -7.5468 XXXZ= 3.9784 YYYX= -6.3219 YYYZ= -8.8797 ZZZX= 2.3082 ZZZY= -3.1621 XXYY= -256.2482 XXZZ= -241.9509 YYZZ= -107.1682 XXYZ= -4.8859 YYXZ= 1.6238 ZZXY= 1.3735 N-N= 4.849385183208D+02 E-N=-2.446225955150D+03 KE= 6.240397889872D+02 Exact polarizability: 108.078 0.771 88.505 -0.635 2.819 80.912 Approx polarizability: 132.839 -0.458 124.757 -0.214 0.490 122.109 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000100279 0.000226690 0.000065520 2 14 0.000071021 -0.000030708 0.000014255 3 6 0.000024089 -0.000258557 -0.000052395 4 6 -0.000728202 -0.000102342 -0.000672719 5 6 -0.000918914 0.000559047 0.000560874 6 1 0.000351767 0.000067788 -0.000713674 7 1 0.000593536 -0.000577753 0.000044111 8 1 0.000625182 0.000189534 0.000137553 9 1 0.000041416 -0.000136798 0.000627782 10 1 -0.000049811 0.000146192 0.000095043 11 1 0.000040953 0.000127907 -0.000110412 12 9 -0.000003368 0.000007324 -0.000020528 13 6 -0.000088239 0.000018869 0.000052426 14 6 -0.000144132 0.000086461 0.000151814 15 1 0.000128527 -0.000183796 -0.000080311 16 1 0.000073767 0.000073146 0.000105528 17 1 -0.000013272 0.000001242 -0.000212293 18 1 0.000013487 0.000009610 0.000000216 19 1 0.000009165 0.000002643 -0.000000691 20 1 -0.000056567 -0.000112008 0.000110694 21 1 -0.000070683 -0.000114491 -0.000102795 ------------------------------------------------------------------- Cartesian Forces: Max 0.000918914 RMS 0.000284510 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 43 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9378948032 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= 0.000044 -0.000077 0.000033 Rot= 1.000000 0.000004 0.000008 0.000016 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) = -626.034842011 A.U. after 6 cycles NFock= 6 Conv=0.55D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51747594D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.47D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.42D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.36D-02 2.39D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.20D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.85D-07 4.57D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.40D-10 1.70D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.25D-13 4.89D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.28D-16 1.87D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.50 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. ********************************************************************** Alpha occ. eigenvalues -- -66.10930 -24.64783 -10.17198 -10.17100 -10.16599 Alpha occ. eigenvalues -- -10.16081 -10.15282 -10.15261 -5.27931 -3.64010 Alpha occ. eigenvalues -- -3.63662 -3.63589 -1.16473 -0.80775 -0.76043 Alpha occ. eigenvalues -- -0.71205 -0.65212 -0.62026 -0.57010 -0.51457 Alpha occ. eigenvalues -- -0.47207 -0.46746 -0.44947 -0.44080 -0.43050 Alpha occ. eigenvalues -- -0.41324 -0.40878 -0.39107 -0.37093 -0.36555 Alpha occ. eigenvalues -- -0.35575 -0.35479 -0.34006 -0.33066 -0.28830 Alpha occ. eigenvalues -- -0.28373 Alpha virt. eigenvalues -- -0.00748 0.00509 0.01397 0.01891 0.03322 Alpha virt. eigenvalues -- 0.03657 0.04072 0.05096 0.05550 0.05895 Alpha virt. eigenvalues -- 0.06262 0.07214 0.08214 0.08564 0.08835 Alpha virt. eigenvalues -- 0.09907 0.10346 0.10762 0.11357 0.11567 Alpha virt. eigenvalues -- 0.11923 0.12477 0.12825 0.13474 0.14438 Alpha virt. eigenvalues -- 0.14672 0.15241 0.15685 0.16228 0.16397 Alpha virt. eigenvalues -- 0.17202 0.18171 0.20075 0.20577 0.20804 Alpha virt. eigenvalues -- 0.21153 0.22851 0.22940 0.24350 0.24928 Alpha virt. eigenvalues -- 0.25699 0.26263 0.26767 0.28085 0.29527 Alpha virt. eigenvalues -- 0.30315 0.30517 0.30928 0.32894 0.33455 Alpha virt. eigenvalues -- 0.33967 0.35541 0.36166 0.36941 0.37656 Alpha virt. eigenvalues -- 0.39800 0.41166 0.42058 0.42252 0.43498 Alpha virt. eigenvalues -- 0.44426 0.46197 0.46719 0.47220 0.48897 Alpha virt. eigenvalues -- 0.51209 0.51375 0.52133 0.54725 0.55176 Alpha virt. eigenvalues -- 0.55709 0.57297 0.58157 0.60241 0.61009 Alpha virt. eigenvalues -- 0.62134 0.63001 0.63683 0.63846 0.65066 Alpha virt. eigenvalues -- 0.66349 0.67050 0.67308 0.70550 0.70852 Alpha virt. eigenvalues -- 0.71912 0.72291 0.73420 0.74244 0.75091 Alpha virt. eigenvalues -- 0.75444 0.76406 0.77441 0.80263 0.80931 Alpha virt. eigenvalues -- 0.83219 0.85853 0.86583 0.88240 0.89280 Alpha virt. eigenvalues -- 0.92242 0.94059 0.95526 0.97465 0.98418 Alpha virt. eigenvalues -- 1.04018 1.05325 1.06662 1.08579 1.09011 Alpha virt. eigenvalues -- 1.13130 1.14728 1.15545 1.18228 1.18961 Alpha virt. eigenvalues -- 1.23325 1.23899 1.25428 1.27071 1.28446 Alpha virt. eigenvalues -- 1.29378 1.31064 1.32945 1.35480 1.36877 Alpha virt. eigenvalues -- 1.38138 1.38592 1.39975 1.43563 1.44080 Alpha virt. eigenvalues -- 1.46111 1.47639 1.48627 1.51072 1.52519 Alpha virt. eigenvalues -- 1.57158 1.65103 1.68293 1.69489 1.72942 Alpha virt. eigenvalues -- 1.73815 1.77971 1.80014 1.80570 1.82444 Alpha virt. eigenvalues -- 1.84281 1.86689 1.87290 1.88420 1.89863 Alpha virt. eigenvalues -- 1.91663 1.93553 1.97992 1.99966 2.02058 Alpha virt. eigenvalues -- 2.02917 2.07586 2.09195 2.11969 2.14093 Alpha virt. eigenvalues -- 2.16182 2.18109 2.19631 2.21542 2.22864 Alpha virt. eigenvalues -- 2.23673 2.25756 2.27154 2.28617 2.30675 Alpha virt. eigenvalues -- 2.32537 2.33621 2.35004 2.37585 2.38630 Alpha virt. eigenvalues -- 2.39647 2.42694 2.43610 2.46872 2.47071 Alpha virt. eigenvalues -- 2.51838 2.56420 2.57149 2.60908 2.64417 Alpha virt. eigenvalues -- 2.70469 2.73802 2.75555 2.76758 2.78101 Alpha virt. eigenvalues -- 2.79963 2.80950 2.81572 2.83494 2.84808 Alpha virt. eigenvalues -- 2.87088 2.90118 2.91213 2.98219 3.03597 Alpha virt. eigenvalues -- 3.12002 3.20641 3.21823 3.23759 3.26785 Alpha virt. eigenvalues -- 3.27618 3.28653 3.29551 3.32908 3.35968 Alpha virt. eigenvalues -- 3.40628 3.41888 3.43968 3.44744 3.47387 Alpha virt. eigenvalues -- 3.49560 3.51069 3.52601 3.54720 3.55459 Alpha virt. eigenvalues -- 3.55914 3.58779 3.60680 3.60854 3.63597 Alpha virt. eigenvalues -- 3.65347 3.65859 3.69921 3.72937 3.73957 Alpha virt. eigenvalues -- 3.80084 3.81726 3.85862 3.90923 3.93751 Alpha virt. eigenvalues -- 4.18907 4.19690 4.21180 4.23220 4.23782 Alpha virt. eigenvalues -- 4.27791 4.31061 4.39677 4.41639 4.42237 Alpha virt. eigenvalues -- 4.46370 5.97231 6.40395 6.43808 6.49437 Alpha virt. eigenvalues -- 9.10155 9.10301 9.23275 9.27074 9.46467 Alpha virt. eigenvalues -- 11.54711 11.66563 11.74035 23.85180 23.89529 Alpha virt. eigenvalues -- 23.96527 23.99479 24.01474 24.04329 66.89346 Alpha virt. eigenvalues -- 141.47465 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.761115 0.238880 0.014401 -0.053581 0.042168 -0.024124 2 Si 0.238880 11.528385 0.297800 -0.063618 -0.042648 0.001731 3 C 0.014401 0.297800 5.728540 0.093424 -0.067362 0.012169 4 C -0.053581 -0.063618 0.093424 5.300867 0.125343 -0.032597 5 C 0.042168 -0.042648 -0.067362 0.125343 5.383205 0.399092 6 H -0.024124 0.001731 0.012169 -0.032597 0.399092 0.608664 7 H -0.081670 0.018576 -0.009795 -0.049533 0.463849 -0.040375 8 H -0.008244 0.014283 -0.070009 0.453406 -0.054509 -0.008770 9 H 0.018777 0.003700 -0.018874 0.396396 -0.042623 -0.000695 10 H -0.015236 -0.006662 0.400880 -0.056310 0.020252 -0.000147 11 H 0.000935 -0.034163 0.383707 -0.018278 0.013611 -0.000185 12 F 0.049238 0.290188 0.017313 -0.008230 -0.025309 -0.000070 13 C -0.029881 0.267986 -0.077186 0.070937 -0.017017 -0.000999 14 C 0.042779 -0.112084 -0.003532 0.004097 -0.016802 -0.000151 15 H -0.001400 -0.003291 -0.000672 -0.000440 -0.000459 0.000001 16 H 0.000534 0.006971 0.000725 0.000308 -0.000065 -0.000000 17 H -0.005019 0.000317 -0.001985 -0.000525 0.002000 0.000007 18 H -0.000526 -0.031096 -0.010891 0.000989 0.001542 0.000008 19 H -0.000877 0.000980 0.007438 -0.006289 -0.001762 0.000031 20 H 0.396499 -0.029331 -0.001301 0.014174 -0.015675 -0.001316 21 H 0.373956 -0.010495 -0.014269 0.013334 -0.035456 -0.012366 7 8 9 10 11 12 1 C -0.081670 -0.008244 0.018777 -0.015236 0.000935 0.049238 2 Si 0.018576 0.014283 0.003700 -0.006662 -0.034163 0.290188 3 C -0.009795 -0.070009 -0.018874 0.400880 0.383707 0.017313 4 C -0.049533 0.453406 0.396396 -0.056310 -0.018278 -0.008230 5 C 0.463849 -0.054509 -0.042623 0.020252 0.013611 -0.025309 6 H -0.040375 -0.008770 -0.000695 -0.000147 -0.000185 -0.000070 7 H 0.588015 0.007966 -0.007831 0.000811 -0.000245 -0.000650 8 H 0.007966 0.604623 -0.040374 0.007614 -0.010802 -0.000154 9 H -0.007831 -0.040374 0.604964 -0.011539 -0.000668 -0.000045 10 H 0.000811 0.007614 -0.011539 0.563033 -0.030104 -0.001549 11 H -0.000245 -0.010802 -0.000668 -0.030104 0.575125 0.000670 12 F -0.000650 -0.000154 -0.000045 -0.001549 0.000670 9.253131 13 C 0.000837 -0.001125 -0.001455 -0.001261 0.001464 -0.023623 14 C -0.000691 -0.000119 0.000349 -0.001715 0.002811 -0.019748 15 H 0.000003 0.000003 0.000000 0.000006 0.000006 0.003234 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000240 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000525 18 H 0.000003 0.000057 -0.000001 0.000029 0.001407 -0.003730 19 H 0.000000 0.000170 0.000022 0.000037 0.000435 0.002368 20 H -0.008446 -0.000139 -0.000178 0.000020 0.000007 -0.002605 21 H 0.007514 0.001013 -0.000133 -0.000136 -0.000176 0.000632 13 14 15 16 17 18 1 C -0.029881 0.042779 -0.001400 0.000534 -0.005019 -0.000526 2 Si 0.267986 -0.112084 -0.003291 0.006971 0.000317 -0.031096 3 C -0.077186 -0.003532 -0.000672 0.000725 -0.001985 -0.010891 4 C 0.070937 0.004097 -0.000440 0.000308 -0.000525 0.000989 5 C -0.017017 -0.016802 -0.000459 -0.000065 0.002000 0.001542 6 H -0.000999 -0.000151 0.000001 -0.000000 0.000007 0.000008 7 H 0.000837 -0.000691 0.000003 -0.000000 0.000006 0.000003 8 H -0.001125 -0.000119 0.000003 -0.000001 0.000010 0.000057 9 H -0.001455 0.000349 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001261 -0.001715 0.000006 0.000004 0.000001 0.000029 11 H 0.001464 0.002811 0.000006 -0.000015 0.000015 0.001407 12 F -0.023623 -0.019748 0.003234 -0.000240 -0.000525 -0.003730 13 C 5.538266 0.072463 -0.068938 -0.028471 -0.046107 0.413384 14 C 0.072463 5.338746 0.445248 0.396097 0.415398 -0.027182 15 H -0.068938 0.445248 0.548363 -0.032088 -0.031465 -0.005054 16 H -0.028471 0.396097 -0.032088 0.587091 -0.032080 -0.007383 17 H -0.046107 0.415398 -0.031465 -0.032080 0.576653 0.007505 18 H 0.413384 -0.027182 -0.005054 -0.007383 0.007505 0.572386 19 H 0.378005 -0.039343 0.007412 -0.007905 -0.005876 -0.035173 20 H -0.004193 0.002005 0.000071 0.000008 -0.000204 -0.000100 21 H 0.009867 -0.002943 0.000086 -0.000100 0.000594 -0.000046 19 20 21 1 C -0.000877 0.396499 0.373956 2 Si 0.000980 -0.029331 -0.010495 3 C 0.007438 -0.001301 -0.014269 4 C -0.006289 0.014174 0.013334 5 C -0.001762 -0.015675 -0.035456 6 H 0.000031 -0.001316 -0.012366 7 H 0.000000 -0.008446 0.007514 8 H 0.000170 -0.000139 0.001013 9 H 0.000022 -0.000178 -0.000133 10 H 0.000037 0.000020 -0.000136 11 H 0.000435 0.000007 -0.000176 12 F 0.002368 -0.002605 0.000632 13 C 0.378005 -0.004193 0.009867 14 C -0.039343 0.002005 -0.002943 15 H 0.007412 0.000071 0.000086 16 H -0.007905 0.000008 -0.000100 17 H -0.005876 -0.000204 0.000594 18 H -0.035173 -0.000100 -0.000046 19 H 0.579469 0.000100 -0.000070 20 H 0.000100 0.561026 -0.031844 21 H -0.000070 -0.031844 0.578062 Mulliken charges: 1 1 C -0.718723 2 Si 1.663590 3 C -0.680521 4 C -0.183874 5 C -0.131375 6 H 0.100092 7 H 0.111657 8 H 0.105104 9 H 0.100207 10 H 0.131972 11 H 0.114443 12 F -0.530297 13 C -0.452952 14 C -0.495682 15 H 0.139372 16 H 0.116609 17 H 0.121280 18 H 0.123870 19 H 0.120827 20 H 0.121424 21 H 0.122978 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.474321 2 Si 1.663590 3 C -0.434106 4 C 0.021436 5 C 0.080374 12 F -0.530297 13 C -0.208255 14 C -0.118422 APT charges: 1 1 C -0.294203 2 Si 1.581265 3 C -0.291154 4 C 0.115291 5 C 0.120527 6 H -0.059663 7 H -0.039966 8 H -0.044879 9 H -0.054513 10 H -0.019766 11 H -0.002921 12 F -0.695607 13 C -0.276838 14 C 0.091113 15 H -0.008187 16 H -0.046939 17 H -0.014453 18 H -0.026125 19 H -0.013792 20 H -0.008655 21 H -0.010534 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313392 2 Si 1.581265 3 C -0.313841 4 C 0.015898 5 C 0.020898 12 F -0.695607 13 C -0.316756 14 C 0.021534 Electronic spatial extent (au): = 1312.7802 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3863 Y= 0.5012 Z= -1.7655 Tot= 1.8755 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2444 YY= -57.9149 ZZ= -60.6737 XY= 0.3230 XZ= -1.9335 YZ= 1.3320 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3666 YY= 0.6961 ZZ= -2.0627 XY= 0.3230 XZ= -1.9335 YZ= 1.3320 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.2641 YYY= -6.4603 ZZZ= 5.0034 XYY= 2.0884 XXY= -3.3620 XXZ= 4.5011 XZZ= -1.2974 YZZ= 2.0422 YYZ= 3.1050 XYZ= 2.4274 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1162.3982 YYYY= -363.3497 ZZZZ= -288.9774 XXXY= -7.7440 XXXZ= 4.1893 YYYX= -6.3642 YYYZ= -8.9153 ZZZX= 2.3205 ZZZY= -3.1320 XXYY= -256.3869 XXZZ= -242.3019 YYZZ= -107.1606 XXYZ= -4.9261 YYXZ= 1.6908 ZZXY= 1.3093 N-N= 4.849378948032D+02 E-N=-2.446225161395D+03 KE= 6.240394318788D+02 Exact polarizability: 108.113 0.759 88.489 -0.615 2.809 80.894 Approx polarizability: 132.905 -0.482 124.739 -0.177 0.467 122.081 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030288 0.000041685 0.000009765 2 14 0.000021288 -0.000038629 0.000071379 3 6 -0.000001955 -0.000021146 -0.000011643 4 6 -0.000056619 -0.000012181 -0.000057486 5 6 -0.000101437 0.000056035 0.000042376 6 1 0.000034693 0.000007874 -0.000070742 7 1 0.000066056 -0.000055547 0.000007049 8 1 0.000050160 0.000017047 0.000011083 9 1 0.000002649 -0.000009782 0.000051970 10 1 0.000000212 0.000014566 0.000010982 11 1 0.000004138 0.000013103 -0.000012051 12 9 -0.000016678 0.000003212 -0.000026857 13 6 0.000209946 -0.000239842 0.000097630 14 6 0.000476266 -0.000764066 0.000290611 15 1 -0.000856607 0.000196034 0.000338529 16 1 -0.000466628 0.000672133 -0.000720019 17 1 0.000673259 0.000165295 -0.000045764 18 1 -0.000077793 -0.000056447 -0.000009657 19 1 0.000045368 0.000048925 0.000020926 20 1 -0.000009184 -0.000021361 0.000020660 21 1 -0.000027422 -0.000016908 -0.000018743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000856607 RMS 0.000240161 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 44 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9391653770 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= -0.000044 0.000077 -0.000033 Rot= 1.000000 -0.000004 -0.000008 -0.000016 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) = -626.034842046 A.U. after 6 cycles NFock= 6 Conv=0.62D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51591225D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.48D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.44D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.38D-02 2.39D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.16D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.89D-07 4.56D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.45D-10 1.70D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.30D-13 4.97D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.29D-16 1.82D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.49 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. ********************************************************************** Alpha occ. eigenvalues -- -66.10930 -24.64791 -10.17197 -10.17099 -10.16599 Alpha occ. eigenvalues -- -10.16082 -10.15278 -10.15260 -5.27931 -3.64010 Alpha occ. eigenvalues -- -3.63662 -3.63589 -1.16482 -0.80773 -0.76044 Alpha occ. eigenvalues -- -0.71202 -0.65208 -0.62027 -0.57003 -0.51463 Alpha occ. eigenvalues -- -0.47205 -0.46757 -0.44907 -0.44096 -0.43054 Alpha occ. eigenvalues -- -0.41336 -0.40929 -0.39067 -0.37107 -0.36574 Alpha occ. eigenvalues -- -0.35549 -0.35465 -0.34011 -0.33072 -0.28825 Alpha occ. eigenvalues -- -0.28371 Alpha virt. eigenvalues -- -0.00749 0.00509 0.01397 0.01889 0.03330 Alpha virt. eigenvalues -- 0.03657 0.04072 0.05092 0.05545 0.05893 Alpha virt. eigenvalues -- 0.06269 0.07222 0.08215 0.08563 0.08830 Alpha virt. eigenvalues -- 0.09916 0.10347 0.10761 0.11367 0.11573 Alpha virt. eigenvalues -- 0.11923 0.12460 0.12821 0.13471 0.14438 Alpha virt. eigenvalues -- 0.14672 0.15238 0.15687 0.16234 0.16392 Alpha virt. eigenvalues -- 0.17193 0.18164 0.20084 0.20517 0.20807 Alpha virt. eigenvalues -- 0.21169 0.22858 0.22943 0.24351 0.24934 Alpha virt. eigenvalues -- 0.25718 0.26260 0.26751 0.28077 0.29521 Alpha virt. eigenvalues -- 0.30328 0.30510 0.30928 0.32904 0.33451 Alpha virt. eigenvalues -- 0.33970 0.35512 0.36216 0.36943 0.37660 Alpha virt. eigenvalues -- 0.39793 0.41188 0.42064 0.42217 0.43504 Alpha virt. eigenvalues -- 0.44425 0.46180 0.46700 0.47211 0.48909 Alpha virt. eigenvalues -- 0.51188 0.51321 0.52134 0.54717 0.55202 Alpha virt. eigenvalues -- 0.55744 0.57294 0.58145 0.60238 0.60972 Alpha virt. eigenvalues -- 0.62170 0.62995 0.63682 0.63875 0.65081 Alpha virt. eigenvalues -- 0.66339 0.67101 0.67335 0.70551 0.70843 Alpha virt. eigenvalues -- 0.71889 0.72304 0.73408 0.74241 0.75141 Alpha virt. eigenvalues -- 0.75442 0.76408 0.77449 0.80264 0.80934 Alpha virt. eigenvalues -- 0.83223 0.85833 0.86590 0.88217 0.89265 Alpha virt. eigenvalues -- 0.92241 0.94086 0.95544 0.97465 0.98429 Alpha virt. eigenvalues -- 1.04000 1.05353 1.06671 1.08548 1.09070 Alpha virt. eigenvalues -- 1.13118 1.14708 1.15508 1.18227 1.18936 Alpha virt. eigenvalues -- 1.23308 1.23883 1.25466 1.27051 1.28436 Alpha virt. eigenvalues -- 1.29359 1.31090 1.32948 1.35472 1.36875 Alpha virt. eigenvalues -- 1.38140 1.38560 1.39941 1.43553 1.44085 Alpha virt. eigenvalues -- 1.46157 1.47726 1.48744 1.50999 1.52500 Alpha virt. eigenvalues -- 1.57095 1.65118 1.68291 1.69477 1.72986 Alpha virt. eigenvalues -- 1.73750 1.77935 1.80037 1.80510 1.82412 Alpha virt. eigenvalues -- 1.84302 1.86693 1.87259 1.88323 1.89890 Alpha virt. eigenvalues -- 1.91700 1.93571 1.98053 1.99805 2.02076 Alpha virt. eigenvalues -- 2.02902 2.07620 2.09219 2.12031 2.14072 Alpha virt. eigenvalues -- 2.16117 2.18096 2.19732 2.21557 2.22837 Alpha virt. eigenvalues -- 2.23715 2.25745 2.27136 2.28537 2.30703 Alpha virt. eigenvalues -- 2.32613 2.33651 2.35019 2.37563 2.38638 Alpha virt. eigenvalues -- 2.39559 2.42691 2.43784 2.46161 2.47556 Alpha virt. eigenvalues -- 2.51784 2.56406 2.57248 2.60892 2.64494 Alpha virt. eigenvalues -- 2.70379 2.73789 2.75534 2.76792 2.78115 Alpha virt. eigenvalues -- 2.80061 2.80943 2.81511 2.83470 2.84857 Alpha virt. eigenvalues -- 2.87137 2.90122 2.91208 2.98232 3.03603 Alpha virt. eigenvalues -- 3.12052 3.20646 3.21789 3.23648 3.26774 Alpha virt. eigenvalues -- 3.27654 3.28688 3.29375 3.32922 3.35976 Alpha virt. eigenvalues -- 3.40558 3.41882 3.44074 3.44719 3.47437 Alpha virt. eigenvalues -- 3.49572 3.51088 3.52604 3.54721 3.55499 Alpha virt. eigenvalues -- 3.55916 3.58773 3.60679 3.60853 3.63610 Alpha virt. eigenvalues -- 3.65350 3.65866 3.69917 3.72958 3.73956 Alpha virt. eigenvalues -- 3.80089 3.81738 3.85870 3.90931 3.93740 Alpha virt. eigenvalues -- 4.18897 4.19732 4.21100 4.23086 4.23967 Alpha virt. eigenvalues -- 4.27820 4.31127 4.39668 4.41639 4.42184 Alpha virt. eigenvalues -- 4.46349 5.97224 6.40387 6.43806 6.49433 Alpha virt. eigenvalues -- 9.10148 9.10292 9.23266 9.27063 9.46465 Alpha virt. eigenvalues -- 11.54714 11.66556 11.74045 23.85185 23.89535 Alpha virt. eigenvalues -- 23.96524 23.99479 24.01469 24.04321 66.89342 Alpha virt. eigenvalues -- 141.47456 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.761110 0.238603 0.013934 -0.053849 0.042332 -0.024269 2 Si 0.238603 11.530183 0.297640 -0.062920 -0.043002 0.001746 3 C 0.013934 0.297640 5.730625 0.092189 -0.066599 0.012147 4 C -0.053849 -0.062920 0.092189 5.301317 0.125344 -0.032631 5 C 0.042332 -0.043002 -0.066599 0.125344 5.383115 0.399205 6 H -0.024269 0.001746 0.012147 -0.032631 0.399205 0.608616 7 H -0.081833 0.018669 -0.009839 -0.049538 0.463885 -0.040243 8 H -0.008228 0.014337 -0.070041 0.453390 -0.054585 -0.008768 9 H 0.018772 0.003635 -0.018890 0.396432 -0.042620 -0.000703 10 H -0.015252 -0.006519 0.400742 -0.056259 0.020168 -0.000147 11 H 0.000975 -0.034264 0.383686 -0.018221 0.013590 -0.000186 12 F 0.049249 0.290743 0.017298 -0.008149 -0.025430 -0.000069 13 C -0.030230 0.267997 -0.077601 0.071099 -0.017231 -0.000997 14 C 0.043274 -0.113409 -0.003930 0.004156 -0.016751 -0.000152 15 H -0.001493 -0.002403 -0.000569 -0.000476 -0.000476 0.000001 16 H 0.000464 0.007164 0.000733 0.000305 -0.000087 -0.000000 17 H -0.005022 -0.000094 -0.002018 -0.000454 0.001924 0.000007 18 H -0.000468 -0.031764 -0.010951 0.001079 0.001513 0.000008 19 H -0.000920 0.001702 0.007555 -0.006378 -0.001774 0.000031 20 H 0.396420 -0.029263 -0.001267 0.014129 -0.015652 -0.001320 21 H 0.374045 -0.010503 -0.014319 0.013423 -0.035444 -0.012370 7 8 9 10 11 12 1 C -0.081833 -0.008228 0.018772 -0.015252 0.000975 0.049249 2 Si 0.018669 0.014337 0.003635 -0.006519 -0.034264 0.290743 3 C -0.009839 -0.070041 -0.018890 0.400742 0.383686 0.017298 4 C -0.049538 0.453390 0.396432 -0.056259 -0.018221 -0.008149 5 C 0.463885 -0.054585 -0.042620 0.020168 0.013590 -0.025430 6 H -0.040243 -0.008768 -0.000703 -0.000147 -0.000186 -0.000069 7 H 0.588015 0.007967 -0.007837 0.000816 -0.000246 -0.000652 8 H 0.007967 0.604620 -0.040289 0.007614 -0.010809 -0.000155 9 H -0.007837 -0.040289 0.604935 -0.011541 -0.000671 -0.000046 10 H 0.000816 0.007614 -0.011541 0.563052 -0.030074 -0.001545 11 H -0.000246 -0.010809 -0.000671 -0.030074 0.575116 0.000669 12 F -0.000652 -0.000155 -0.000046 -0.001545 0.000669 9.253270 13 C 0.000842 -0.001131 -0.001451 -0.001257 0.001471 -0.023382 14 C -0.000693 -0.000124 0.000347 -0.001714 0.002835 -0.020623 15 H 0.000004 0.000003 0.000000 0.000006 0.000005 0.003361 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000229 17 H 0.000006 0.000009 0.000000 0.000001 0.000015 -0.000492 18 H 0.000003 0.000057 -0.000001 0.000029 0.001410 -0.003715 19 H 0.000001 0.000172 0.000022 0.000037 0.000430 0.002365 20 H -0.008455 -0.000140 -0.000179 0.000020 0.000007 -0.002595 21 H 0.007511 0.001011 -0.000135 -0.000136 -0.000177 0.000628 13 14 15 16 17 18 1 C -0.030230 0.043274 -0.001493 0.000464 -0.005022 -0.000468 2 Si 0.267997 -0.113409 -0.002403 0.007164 -0.000094 -0.031764 3 C -0.077601 -0.003930 -0.000569 0.000733 -0.002018 -0.010951 4 C 0.071099 0.004156 -0.000476 0.000305 -0.000454 0.001079 5 C -0.017231 -0.016751 -0.000476 -0.000087 0.001924 0.001513 6 H -0.000997 -0.000152 0.000001 -0.000000 0.000007 0.000008 7 H 0.000842 -0.000693 0.000004 -0.000000 0.000006 0.000003 8 H -0.001131 -0.000124 0.000003 -0.000001 0.000009 0.000057 9 H -0.001451 0.000347 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001257 -0.001714 0.000006 0.000004 0.000001 0.000029 11 H 0.001471 0.002835 0.000005 -0.000015 0.000015 0.001410 12 F -0.023382 -0.020623 0.003361 -0.000229 -0.000492 -0.003715 13 C 5.537533 0.073116 -0.069714 -0.029060 -0.045485 0.413424 14 C 0.073116 5.340126 0.444648 0.396420 0.415893 -0.026347 15 H -0.069714 0.444648 0.547614 -0.030235 -0.032059 -0.005136 16 H -0.029060 0.396420 -0.030235 0.586751 -0.033430 -0.007494 17 H -0.045485 0.415893 -0.032059 -0.033430 0.577639 0.007472 18 H 0.413424 -0.026347 -0.005136 -0.007494 0.007472 0.572111 19 H 0.377797 -0.039931 0.007436 -0.007744 -0.005891 -0.035254 20 H -0.004154 0.001938 0.000074 0.000009 -0.000202 -0.000100 21 H 0.009776 -0.002883 0.000087 -0.000101 0.000592 -0.000046 19 20 21 1 C -0.000920 0.396420 0.374045 2 Si 0.001702 -0.029263 -0.010503 3 C 0.007555 -0.001267 -0.014319 4 C -0.006378 0.014129 0.013423 5 C -0.001774 -0.015652 -0.035444 6 H 0.000031 -0.001320 -0.012370 7 H 0.000001 -0.008455 0.007511 8 H 0.000172 -0.000140 0.001011 9 H 0.000022 -0.000179 -0.000135 10 H 0.000037 0.000020 -0.000136 11 H 0.000430 0.000007 -0.000177 12 F 0.002365 -0.002595 0.000628 13 C 0.377797 -0.004154 0.009776 14 C -0.039931 0.001938 -0.002883 15 H 0.007436 0.000074 0.000087 16 H -0.007744 0.000009 -0.000101 17 H -0.005891 -0.000202 0.000592 18 H -0.035254 -0.000100 -0.000046 19 H 0.579786 0.000100 -0.000063 20 H 0.000100 0.561086 -0.031786 21 H -0.000063 -0.031786 0.577903 Mulliken charges: 1 1 C -0.717615 2 Si 1.661723 3 C -0.680525 4 C -0.183988 5 C -0.131425 6 H 0.100095 7 H 0.111618 8 H 0.105088 9 H 0.100217 10 H 0.131954 11 H 0.114456 12 F -0.530501 13 C -0.451363 14 C -0.496195 15 H 0.139322 16 H 0.116546 17 H 0.121588 18 H 0.124171 19 H 0.120521 20 H 0.121329 21 H 0.122985 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473301 2 Si 1.661723 3 C -0.434115 4 C 0.021317 5 C 0.080287 12 F -0.530501 13 C -0.206671 14 C -0.118740 APT charges: 1 1 C -0.294144 2 Si 1.581052 3 C -0.291222 4 C 0.115238 5 C 0.120398 6 H -0.059560 7 H -0.039886 8 H -0.044825 9 H -0.054451 10 H -0.019786 11 H -0.002908 12 F -0.695692 13 C -0.276790 14 C 0.091125 15 H -0.007070 16 H -0.046549 17 H -0.015879 18 H -0.026009 19 H -0.013883 20 H -0.008669 21 H -0.010489 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313302 2 Si 1.581052 3 C -0.313917 4 C 0.015961 5 C 0.020952 12 F -0.695692 13 C -0.316681 14 C 0.021627 Electronic spatial extent (au): = 1312.7267 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3893 Y= 0.5074 Z= -1.7683 Tot= 1.8804 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.3040 YY= -57.9104 ZZ= -60.6394 XY= 0.3669 XZ= -1.9579 YZ= 1.3170 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3140 YY= 0.7075 ZZ= -2.0215 XY= 0.3669 XZ= -1.9579 YZ= 1.3170 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.9120 YYY= -6.4750 ZZZ= 4.9823 XYY= 2.1519 XXY= -3.1792 XXZ= 4.3842 XZZ= -1.1726 YZZ= 2.0733 YYZ= 3.0859 XYZ= 2.3831 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1164.4673 YYYY= -363.4297 ZZZZ= -288.9775 XXXY= -7.0530 XXXZ= 3.7470 YYYX= -6.3857 YYYZ= -8.9185 ZZZX= 2.2189 ZZZY= -3.1566 XXYY= -256.0955 XXZZ= -241.8968 YYZZ= -107.1508 XXYZ= -5.1885 YYXZ= 1.6500 ZZXY= 1.4070 N-N= 4.849391653770D+02 E-N=-2.446227411240D+03 KE= 6.240393340687D+02 Exact polarizability: 108.040 0.800 88.532 -0.652 2.803 80.906 Approx polarizability: 132.792 -0.409 124.816 -0.242 0.454 122.124 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030614 -0.000042117 -0.000008996 2 14 -0.000021736 0.000038110 -0.000071545 3 6 0.000002435 0.000020826 0.000010534 4 6 0.000056808 0.000011646 0.000056851 5 6 0.000100921 -0.000057101 -0.000042220 6 1 -0.000035251 -0.000008984 0.000071258 7 1 -0.000066448 0.000053797 -0.000007237 8 1 -0.000049872 -0.000016871 -0.000011453 9 1 -0.000002243 0.000008907 -0.000053035 10 1 0.000000417 -0.000015521 -0.000012501 11 1 -0.000003201 -0.000012827 0.000010601 12 9 0.000016607 -0.000004079 0.000026418 13 6 -0.000210430 0.000240369 -0.000097948 14 6 -0.000461762 0.000763629 -0.000289752 15 1 0.000851574 -0.000191680 -0.000342997 16 1 0.000456954 -0.000669251 0.000724574 17 1 -0.000672709 -0.000166423 0.000049159 18 1 0.000078551 0.000057816 0.000009149 19 1 -0.000045020 -0.000047659 -0.000020973 20 1 0.000008252 0.000020414 -0.000019642 21 1 0.000026766 0.000016996 0.000019756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000851574 RMS 0.000239243 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 44 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9238051322 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.17D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= -0.000018 0.000040 0.000018 Rot= 1.000000 -0.000006 0.000011 -0.000002 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) = -626.034796476 A.U. after 8 cycles NFock= 8 Conv=0.28D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.52601929D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.47D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.89D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.38D-02 2.39D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.68D-04 1.24D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.93D-07 4.63D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.46D-10 1.69D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.31D-13 5.01D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.34D-16 1.90D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.52 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. ********************************************************************** Alpha occ. eigenvalues -- -66.10932 -24.64789 -10.17288 -10.17143 -10.16591 Alpha occ. eigenvalues -- -10.15988 -10.15298 -10.15272 -5.27933 -3.64012 Alpha occ. eigenvalues -- -3.63664 -3.63591 -1.16479 -0.80762 -0.76070 Alpha occ. eigenvalues -- -0.71193 -0.65197 -0.62077 -0.56934 -0.51470 Alpha occ. eigenvalues -- -0.47207 -0.46740 -0.44967 -0.44087 -0.43037 Alpha occ. eigenvalues -- -0.41322 -0.40901 -0.39076 -0.37091 -0.36567 Alpha occ. eigenvalues -- -0.35604 -0.35484 -0.34025 -0.33013 -0.28827 Alpha occ. eigenvalues -- -0.28376 Alpha virt. eigenvalues -- -0.00747 0.00507 0.01397 0.01879 0.03321 Alpha virt. eigenvalues -- 0.03651 0.04071 0.05101 0.05545 0.05897 Alpha virt. eigenvalues -- 0.06263 0.07220 0.08215 0.08563 0.08835 Alpha virt. eigenvalues -- 0.09905 0.10341 0.10758 0.11361 0.11567 Alpha virt. eigenvalues -- 0.11924 0.12453 0.12824 0.13471 0.14425 Alpha virt. eigenvalues -- 0.14666 0.15236 0.15684 0.16235 0.16396 Alpha virt. eigenvalues -- 0.17215 0.18177 0.20074 0.20539 0.20793 Alpha virt. eigenvalues -- 0.21154 0.22840 0.22950 0.24345 0.24930 Alpha virt. eigenvalues -- 0.25712 0.26221 0.26769 0.28086 0.29502 Alpha virt. eigenvalues -- 0.30306 0.30513 0.30931 0.32883 0.33447 Alpha virt. eigenvalues -- 0.33959 0.35519 0.36197 0.36938 0.37649 Alpha virt. eigenvalues -- 0.39793 0.41169 0.42064 0.42249 0.43502 Alpha virt. eigenvalues -- 0.44430 0.46192 0.46708 0.47200 0.48897 Alpha virt. eigenvalues -- 0.51209 0.51342 0.52120 0.54735 0.55186 Alpha virt. eigenvalues -- 0.55725 0.57292 0.58168 0.60241 0.60992 Alpha virt. eigenvalues -- 0.62150 0.63030 0.63668 0.63824 0.65074 Alpha virt. eigenvalues -- 0.66330 0.67085 0.67343 0.70500 0.70767 Alpha virt. eigenvalues -- 0.71840 0.72176 0.73389 0.74217 0.75104 Alpha virt. eigenvalues -- 0.75530 0.76478 0.77433 0.80262 0.80940 Alpha virt. eigenvalues -- 0.83199 0.85845 0.86585 0.88221 0.89260 Alpha virt. eigenvalues -- 0.92218 0.94082 0.95526 0.97454 0.98414 Alpha virt. eigenvalues -- 1.03989 1.05343 1.06651 1.08560 1.09051 Alpha virt. eigenvalues -- 1.13117 1.14697 1.15533 1.18228 1.18937 Alpha virt. eigenvalues -- 1.23338 1.23903 1.25440 1.27054 1.28453 Alpha virt. eigenvalues -- 1.29380 1.31077 1.32945 1.35480 1.36871 Alpha virt. eigenvalues -- 1.38137 1.38572 1.39965 1.43551 1.44074 Alpha virt. eigenvalues -- 1.46135 1.47676 1.48670 1.51030 1.52504 Alpha virt. eigenvalues -- 1.57107 1.65278 1.68221 1.69460 1.72970 Alpha virt. eigenvalues -- 1.73807 1.77896 1.79960 1.80548 1.82266 Alpha virt. eigenvalues -- 1.84241 1.86639 1.87234 1.88332 1.89814 Alpha virt. eigenvalues -- 1.91692 1.93565 1.98145 1.99966 2.02039 Alpha virt. eigenvalues -- 2.02941 2.07585 2.09087 2.12045 2.14073 Alpha virt. eigenvalues -- 2.16246 2.18145 2.19607 2.21403 2.22802 Alpha virt. eigenvalues -- 2.23645 2.25688 2.27099 2.28520 2.30472 Alpha virt. eigenvalues -- 2.32925 2.33871 2.34763 2.37670 2.38552 Alpha virt. eigenvalues -- 2.39199 2.42520 2.43780 2.46556 2.47384 Alpha virt. eigenvalues -- 2.51577 2.56346 2.57074 2.60850 2.64467 Alpha virt. eigenvalues -- 2.70449 2.73797 2.75507 2.76761 2.78108 Alpha virt. eigenvalues -- 2.79990 2.80951 2.81530 2.83457 2.84807 Alpha virt. eigenvalues -- 2.87082 2.90064 2.91143 2.98180 3.03626 Alpha virt. eigenvalues -- 3.12027 3.20558 3.21792 3.23809 3.26771 Alpha virt. eigenvalues -- 3.27664 3.28727 3.29478 3.32828 3.35950 Alpha virt. eigenvalues -- 3.40552 3.41871 3.44015 3.44738 3.47436 Alpha virt. eigenvalues -- 3.49564 3.51081 3.52530 3.54736 3.55427 Alpha virt. eigenvalues -- 3.55958 3.58788 3.60659 3.60840 3.63581 Alpha virt. eigenvalues -- 3.65326 3.65883 3.69942 3.72980 3.74019 Alpha virt. eigenvalues -- 3.80075 3.81729 3.85962 3.90923 3.93758 Alpha virt. eigenvalues -- 4.18404 4.19984 4.21390 4.23190 4.24188 Alpha virt. eigenvalues -- 4.27522 4.30505 4.39586 4.41728 4.41894 Alpha virt. eigenvalues -- 4.46359 5.97221 6.40389 6.43805 6.49434 Alpha virt. eigenvalues -- 9.10150 9.10296 9.23267 9.27072 9.46464 Alpha virt. eigenvalues -- 11.54714 11.66547 11.74034 23.84899 23.90080 Alpha virt. eigenvalues -- 23.96298 23.99300 24.01650 24.04089 66.89341 Alpha virt. eigenvalues -- 141.47451 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.763568 0.238125 0.013530 -0.051740 0.039226 -0.024070 2 Si 0.238125 11.528957 0.297607 -0.063406 -0.042365 0.001690 3 C 0.013530 0.297607 5.731240 0.089705 -0.065305 0.012129 4 C -0.051740 -0.063406 0.089705 5.311352 0.119618 -0.032589 5 C 0.039226 -0.042365 -0.065305 0.119618 5.390789 0.398908 6 H -0.024070 0.001690 0.012129 -0.032589 0.398908 0.608422 7 H -0.082063 0.018727 -0.009763 -0.050027 0.463998 -0.040219 8 H -0.008097 0.014409 -0.070573 0.453720 -0.055435 -0.008763 9 H 0.018698 0.003717 -0.018917 0.395830 -0.042517 -0.000697 10 H -0.015236 -0.006614 0.400638 -0.056154 0.020120 -0.000148 11 H 0.000926 -0.034091 0.383877 -0.018535 0.013690 -0.000185 12 F 0.049255 0.290507 0.017348 -0.008253 -0.025357 -0.000070 13 C -0.029599 0.268911 -0.077461 0.071090 -0.017293 -0.000987 14 C 0.043085 -0.112754 -0.003824 0.004333 -0.016932 -0.000150 15 H -0.001442 -0.002900 -0.000625 -0.000457 -0.000465 0.000001 16 H 0.000501 0.007070 0.000722 0.000310 -0.000079 -0.000000 17 H -0.005053 0.000147 -0.001985 -0.000506 0.001981 0.000007 18 H -0.000524 -0.031269 -0.010879 0.000988 0.001549 0.000008 19 H -0.000867 0.001187 0.007489 -0.006348 -0.001737 0.000031 20 H 0.396541 -0.029355 -0.001313 0.014249 -0.015806 -0.001319 21 H 0.373731 -0.010309 -0.014250 0.013192 -0.035344 -0.012365 7 8 9 10 11 12 1 C -0.082063 -0.008097 0.018698 -0.015236 0.000926 0.049255 2 Si 0.018727 0.014409 0.003717 -0.006614 -0.034091 0.290507 3 C -0.009763 -0.070573 -0.018917 0.400638 0.383877 0.017348 4 C -0.050027 0.453720 0.395830 -0.056154 -0.018535 -0.008253 5 C 0.463998 -0.055435 -0.042517 0.020120 0.013690 -0.025357 6 H -0.040219 -0.008763 -0.000697 -0.000148 -0.000185 -0.000070 7 H 0.588249 0.007952 -0.007826 0.000827 -0.000246 -0.000647 8 H 0.007952 0.605030 -0.040086 0.007587 -0.010805 -0.000153 9 H -0.007826 -0.040086 0.604835 -0.011538 -0.000666 -0.000046 10 H 0.000827 0.007587 -0.011538 0.563058 -0.030100 -0.001550 11 H -0.000246 -0.010805 -0.000666 -0.030100 0.575027 0.000669 12 F -0.000647 -0.000153 -0.000046 -0.001550 0.000669 9.253152 13 C 0.000818 -0.001129 -0.001451 -0.001240 0.001409 -0.023484 14 C -0.000695 -0.000111 0.000346 -0.001707 0.002812 -0.020151 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003283 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000234 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000505 18 H 0.000003 0.000057 -0.000001 0.000029 0.001409 -0.003732 19 H 0.000001 0.000174 0.000022 0.000037 0.000437 0.002357 20 H -0.008444 -0.000139 -0.000179 0.000021 0.000007 -0.002602 21 H 0.007501 0.001030 -0.000133 -0.000136 -0.000175 0.000634 13 14 15 16 17 18 1 C -0.029599 0.043085 -0.001442 0.000501 -0.005053 -0.000524 2 Si 0.268911 -0.112754 -0.002900 0.007070 0.000147 -0.031269 3 C -0.077461 -0.003824 -0.000625 0.000722 -0.001985 -0.010879 4 C 0.071090 0.004333 -0.000457 0.000310 -0.000506 0.000988 5 C -0.017293 -0.016932 -0.000465 -0.000079 0.001981 0.001549 6 H -0.000987 -0.000150 0.000001 -0.000000 0.000007 0.000008 7 H 0.000818 -0.000695 0.000003 -0.000000 0.000006 0.000003 8 H -0.001129 -0.000111 0.000003 -0.000001 0.000010 0.000057 9 H -0.001451 0.000346 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001240 -0.001707 0.000006 0.000004 0.000001 0.000029 11 H 0.001409 0.002812 0.000005 -0.000015 0.000015 0.001409 12 F -0.023484 -0.020151 0.003283 -0.000234 -0.000505 -0.003732 13 C 5.531692 0.074157 -0.069246 -0.028831 -0.045695 0.414136 14 C 0.074157 5.338259 0.445048 0.396304 0.415587 -0.026769 15 H -0.069246 0.445048 0.547902 -0.031151 -0.031761 -0.005100 16 H -0.028831 0.396304 -0.031151 0.587028 -0.032744 -0.007425 17 H -0.045695 0.415587 -0.031761 -0.032744 0.577114 0.007496 18 H 0.414136 -0.026769 -0.005100 -0.007425 0.007496 0.572065 19 H 0.378645 -0.039347 0.007433 -0.007813 -0.005886 -0.035488 20 H -0.004172 0.001992 0.000072 0.000009 -0.000204 -0.000100 21 H 0.009726 -0.002934 0.000087 -0.000100 0.000596 -0.000046 19 20 21 1 C -0.000867 0.396541 0.373731 2 Si 0.001187 -0.029355 -0.010309 3 C 0.007489 -0.001313 -0.014250 4 C -0.006348 0.014249 0.013192 5 C -0.001737 -0.015806 -0.035344 6 H 0.000031 -0.001319 -0.012365 7 H 0.000001 -0.008444 0.007501 8 H 0.000174 -0.000139 0.001030 9 H 0.000022 -0.000179 -0.000133 10 H 0.000037 0.000021 -0.000136 11 H 0.000437 0.000007 -0.000175 12 F 0.002357 -0.002602 0.000634 13 C 0.378645 -0.004172 0.009726 14 C -0.039347 0.001992 -0.002934 15 H 0.007433 0.000072 0.000087 16 H -0.007813 0.000009 -0.000100 17 H -0.005886 -0.000204 0.000596 18 H -0.035488 -0.000100 -0.000046 19 H 0.579248 0.000100 -0.000059 20 H 0.000100 0.560932 -0.031790 21 H -0.000059 -0.031790 0.578057 Mulliken charges: 1 1 C -0.718496 2 Si 1.662009 3 C -0.679392 4 C -0.186371 5 C -0.131244 6 H 0.100369 7 H 0.111845 8 H 0.105321 9 H 0.100608 10 H 0.132094 11 H 0.114536 12 F -0.530422 13 C -0.449997 14 C -0.496549 15 H 0.139301 16 H 0.116446 17 H 0.121380 18 H 0.123593 19 H 0.120383 20 H 0.121499 21 H 0.123087 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473909 2 Si 1.662009 3 C -0.432761 4 C 0.019558 5 C 0.080970 12 F -0.530422 13 C -0.206021 14 C -0.119423 APT charges: 1 1 C -0.293975 2 Si 1.581146 3 C -0.291688 4 C 0.117890 5 C 0.120802 6 H -0.059444 7 H -0.040707 8 H -0.046503 9 H -0.055023 10 H -0.019955 11 H -0.002674 12 F -0.695520 13 C -0.279519 14 C 0.091855 15 H -0.007614 16 H -0.047078 17 H -0.015176 18 H -0.024985 19 H -0.012437 20 H -0.008575 21 H -0.010818 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313368 2 Si 1.581146 3 C -0.314317 4 C 0.016365 5 C 0.020650 12 F -0.695520 13 C -0.316942 14 C 0.021987 Electronic spatial extent (au): = 1312.8163 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3857 Y= 0.5011 Z= -1.7661 Tot= 1.8759 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2955 YY= -57.9076 ZZ= -60.6650 XY= 0.3405 XZ= -1.9592 YZ= 1.3301 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3272 YY= 0.7151 ZZ= -2.0422 XY= 0.3405 XZ= -1.9592 YZ= 1.3301 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1788 YYY= -6.4925 ZZZ= 4.9918 XYY= 2.1417 XXY= -3.2966 XXZ= 4.4570 XZZ= -1.1517 YZZ= 2.0383 YYZ= 3.0872 XYZ= 2.4165 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.9176 YYYY= -363.3343 ZZZZ= -289.0816 XXXY= -7.4704 XXXZ= 3.8200 YYYX= -6.4288 YYYZ= -8.8725 ZZZX= 2.1027 ZZZY= -3.0902 XXYY= -256.2634 XXZZ= -242.2214 YYZZ= -107.1513 XXYZ= -5.0342 YYXZ= 1.6451 ZZXY= 1.3280 N-N= 4.849238051322D+02 E-N=-2.446191645131D+03 KE= 6.240347071091D+02 Exact polarizability: 108.122 0.827 88.480 -0.659 2.762 80.973 Approx polarizability: 132.902 -0.368 124.730 -0.294 0.388 122.226 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000159139 0.000403663 -0.000528419 2 14 0.000088090 0.000024240 0.000020573 3 6 -0.000192839 -0.000133286 0.000510802 4 6 -0.000502227 0.000732524 -0.003468279 5 6 -0.000596669 -0.000475824 0.001764722 6 1 0.000020146 -0.000081348 0.000054234 7 1 0.000588263 0.000569179 -0.001849726 8 1 -0.000594668 -0.001243229 0.003625176 9 1 0.001083782 0.000494089 -0.000136921 10 1 0.000152185 0.000274166 -0.000356359 11 1 0.000019048 -0.000127717 -0.000160771 12 9 -0.000006120 -0.000001229 -0.000007654 13 6 -0.000005788 0.001606296 0.003055543 14 6 0.000174503 -0.000137541 -0.000363812 15 1 0.000080354 -0.000057981 0.000220899 16 1 -0.000237465 0.000026972 0.000178481 17 1 -0.000042811 0.000172899 -0.000010728 18 1 0.000860560 -0.002433217 0.000029291 19 1 -0.000866474 0.000814326 -0.003121675 20 1 -0.000018534 -0.000015919 -0.000047381 21 1 -0.000162474 -0.000411063 0.000592005 ------------------------------------------------------------------- Cartesian Forces: Max 0.003625176 RMS 0.001045032 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 45 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9540596299 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.19D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= 0.000018 -0.000040 -0.000018 Rot= 1.000000 0.000006 -0.000011 0.000002 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) = -626.034796238 A.U. after 8 cycles NFock= 8 Conv=0.27D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.50723817D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.77D+01 1.48D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.35D-02 2.40D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.66D-04 1.09D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.81D-07 4.50D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.38D-10 1.71D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.24D-13 4.82D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.23D-16 1.73D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.47 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. ********************************************************************** Alpha occ. eigenvalues -- -66.10928 -24.64785 -10.17107 -10.17055 -10.16606 Alpha occ. eigenvalues -- -10.16174 -10.15262 -10.15248 -5.27929 -3.64008 Alpha occ. eigenvalues -- -3.63660 -3.63587 -1.16476 -0.80787 -0.76018 Alpha occ. eigenvalues -- -0.71214 -0.65223 -0.61977 -0.57080 -0.51450 Alpha occ. eigenvalues -- -0.47207 -0.46763 -0.44882 -0.44094 -0.43067 Alpha occ. eigenvalues -- -0.41338 -0.40907 -0.39098 -0.37111 -0.36561 Alpha occ. eigenvalues -- -0.35526 -0.35457 -0.33992 -0.33125 -0.28828 Alpha occ. eigenvalues -- -0.28368 Alpha virt. eigenvalues -- -0.00751 0.00511 0.01397 0.01901 0.03330 Alpha virt. eigenvalues -- 0.03662 0.04073 0.05086 0.05550 0.05891 Alpha virt. eigenvalues -- 0.06268 0.07216 0.08214 0.08564 0.08831 Alpha virt. eigenvalues -- 0.09918 0.10352 0.10765 0.11364 0.11572 Alpha virt. eigenvalues -- 0.11922 0.12482 0.12822 0.13474 0.14448 Alpha virt. eigenvalues -- 0.14678 0.15243 0.15688 0.16228 0.16393 Alpha virt. eigenvalues -- 0.17179 0.18158 0.20086 0.20555 0.20819 Alpha virt. eigenvalues -- 0.21167 0.22870 0.22933 0.24356 0.24932 Alpha virt. eigenvalues -- 0.25704 0.26301 0.26750 0.28077 0.29545 Alpha virt. eigenvalues -- 0.30336 0.30515 0.30927 0.32913 0.33462 Alpha virt. eigenvalues -- 0.33979 0.35534 0.36186 0.36946 0.37667 Alpha virt. eigenvalues -- 0.39800 0.41184 0.42056 0.42222 0.43500 Alpha virt. eigenvalues -- 0.44421 0.46184 0.46712 0.47231 0.48909 Alpha virt. eigenvalues -- 0.51195 0.51349 0.52144 0.54705 0.55192 Alpha virt. eigenvalues -- 0.55726 0.57299 0.58133 0.60238 0.60991 Alpha virt. eigenvalues -- 0.62154 0.62965 0.63697 0.63897 0.65072 Alpha virt. eigenvalues -- 0.66355 0.67067 0.67300 0.70574 0.70940 Alpha virt. eigenvalues -- 0.71959 0.72420 0.73446 0.74268 0.75132 Alpha virt. eigenvalues -- 0.75319 0.76388 0.77458 0.80267 0.80926 Alpha virt. eigenvalues -- 0.83244 0.85841 0.86589 0.88237 0.89285 Alpha virt. eigenvalues -- 0.92265 0.94062 0.95544 0.97477 0.98433 Alpha virt. eigenvalues -- 1.04030 1.05336 1.06683 1.08568 1.09030 Alpha virt. eigenvalues -- 1.13131 1.14741 1.15521 1.18228 1.18962 Alpha virt. eigenvalues -- 1.23298 1.23880 1.25453 1.27068 1.28430 Alpha virt. eigenvalues -- 1.29356 1.31076 1.32948 1.35472 1.36881 Alpha virt. eigenvalues -- 1.38141 1.38578 1.39949 1.43561 1.44090 Alpha virt. eigenvalues -- 1.46132 1.47692 1.48685 1.51040 1.52513 Alpha virt. eigenvalues -- 1.57142 1.64936 1.68367 1.69509 1.72955 Alpha virt. eigenvalues -- 1.73759 1.78004 1.80094 1.80531 1.82579 Alpha virt. eigenvalues -- 1.84349 1.86739 1.87321 1.88413 1.89940 Alpha virt. eigenvalues -- 1.91673 1.93561 1.97895 1.99801 2.02096 Alpha virt. eigenvalues -- 2.02878 2.07617 2.09324 2.11952 2.14060 Alpha virt. eigenvalues -- 2.16065 2.18057 2.19761 2.21692 2.22885 Alpha virt. eigenvalues -- 2.23752 2.25811 2.27184 2.28657 2.30878 Alpha virt. eigenvalues -- 2.32196 2.33473 2.35253 2.37498 2.38704 Alpha virt. eigenvalues -- 2.40039 2.42868 2.43634 2.46470 2.47229 Alpha virt. eigenvalues -- 2.52053 2.56485 2.57328 2.60957 2.64469 Alpha virt. eigenvalues -- 2.70379 2.73791 2.75577 2.76790 2.78105 Alpha virt. eigenvalues -- 2.80028 2.80942 2.81551 2.83505 2.84854 Alpha virt. eigenvalues -- 2.87139 2.90173 2.91275 2.98271 3.03575 Alpha virt. eigenvalues -- 3.12032 3.20732 3.21824 3.23606 3.26782 Alpha virt. eigenvalues -- 3.27604 3.28620 3.29445 3.32999 3.35999 Alpha virt. eigenvalues -- 3.40631 3.41897 3.44020 3.44722 3.47385 Alpha virt. eigenvalues -- 3.49566 3.51075 3.52664 3.54696 3.55530 Alpha virt. eigenvalues -- 3.55883 3.58762 3.60689 3.60880 3.63627 Alpha virt. eigenvalues -- 3.65371 3.65842 3.69898 3.72914 3.73893 Alpha virt. eigenvalues -- 3.80097 3.81736 3.85773 3.90929 3.93736 Alpha virt. eigenvalues -- 4.18671 4.19737 4.21174 4.23246 4.23568 Alpha virt. eigenvalues -- 4.28100 4.31712 4.39736 4.41551 4.42573 Alpha virt. eigenvalues -- 4.46364 5.97234 6.40392 6.43808 6.49436 Alpha virt. eigenvalues -- 9.10153 9.10296 9.23274 9.27065 9.46468 Alpha virt. eigenvalues -- 11.54711 11.66572 11.74045 23.85456 23.88965 Alpha virt. eigenvalues -- 23.96736 23.99637 24.01331 24.04614 66.89348 Alpha virt. eigenvalues -- 141.47470 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.758689 0.239343 0.014800 -0.055690 0.045261 -0.024324 2 Si 0.239343 11.529581 0.297805 -0.063091 -0.043287 0.001785 3 C 0.014800 0.297805 5.727963 0.095912 -0.068652 0.012188 4 C -0.055690 -0.063091 0.095912 5.290726 0.131074 -0.032641 5 C 0.045261 -0.043287 -0.068652 0.131074 5.375524 0.399395 6 H -0.024324 0.001785 0.012188 -0.032641 0.399395 0.608856 7 H -0.081439 0.018521 -0.009874 -0.049035 0.463727 -0.040398 8 H -0.008383 0.014228 -0.069464 0.453032 -0.053630 -0.008775 9 H 0.018853 0.003615 -0.018846 0.397007 -0.042728 -0.000700 10 H -0.015252 -0.006564 0.400978 -0.056411 0.020298 -0.000146 11 H 0.000984 -0.034337 0.383517 -0.017965 0.013512 -0.000186 12 F 0.049232 0.290432 0.017263 -0.008126 -0.025384 -0.000070 13 C -0.030512 0.267106 -0.077335 0.070945 -0.016959 -0.001008 14 C 0.042978 -0.112745 -0.003640 0.003919 -0.016619 -0.000153 15 H -0.001450 -0.002803 -0.000617 -0.000458 -0.000470 0.000001 16 H 0.000498 0.007057 0.000735 0.000304 -0.000073 -0.000000 17 H -0.004990 0.000082 -0.002018 -0.000472 0.001944 0.000007 18 H -0.000470 -0.031580 -0.010962 0.001078 0.001507 0.000008 19 H -0.000931 0.001511 0.007506 -0.006320 -0.001800 0.000031 20 H 0.396378 -0.029239 -0.001255 0.014055 -0.015523 -0.001318 21 H 0.374265 -0.010685 -0.014338 0.013564 -0.035551 -0.012370 7 8 9 10 11 12 1 C -0.081439 -0.008383 0.018853 -0.015252 0.000984 0.049232 2 Si 0.018521 0.014228 0.003615 -0.006564 -0.034337 0.290432 3 C -0.009874 -0.069464 -0.018846 0.400978 0.383517 0.017263 4 C -0.049035 0.453032 0.397007 -0.056411 -0.017965 -0.008126 5 C 0.463727 -0.053630 -0.042728 0.020298 0.013512 -0.025384 6 H -0.040398 -0.008775 -0.000700 -0.000146 -0.000186 -0.000070 7 H 0.587786 0.007980 -0.007841 0.000801 -0.000245 -0.000655 8 H 0.007980 0.604244 -0.040576 0.007640 -0.010806 -0.000155 9 H -0.007841 -0.040576 0.605064 -0.011541 -0.000673 -0.000045 10 H 0.000801 0.007640 -0.011541 0.563027 -0.030078 -0.001544 11 H -0.000245 -0.010806 -0.000673 -0.030078 0.575212 0.000670 12 F -0.000655 -0.000155 -0.000045 -0.001544 0.000670 9.253250 13 C 0.000861 -0.001131 -0.001455 -0.001280 0.001527 -0.023523 14 C -0.000690 -0.000132 0.000350 -0.001722 0.002834 -0.020222 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003312 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000235 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000511 18 H 0.000003 0.000057 -0.000001 0.000029 0.001408 -0.003713 19 H 0.000000 0.000167 0.000022 0.000038 0.000429 0.002375 20 H -0.008457 -0.000141 -0.000178 0.000019 0.000007 -0.002599 21 H 0.007523 0.000994 -0.000135 -0.000136 -0.000178 0.000627 13 14 15 16 17 18 1 C -0.030512 0.042978 -0.001450 0.000498 -0.004990 -0.000470 2 Si 0.267106 -0.112745 -0.002803 0.007057 0.000082 -0.031580 3 C -0.077335 -0.003640 -0.000617 0.000735 -0.002018 -0.010962 4 C 0.070945 0.003919 -0.000458 0.000304 -0.000472 0.001078 5 C -0.016959 -0.016619 -0.000470 -0.000073 0.001944 0.001507 6 H -0.001008 -0.000153 0.000001 -0.000000 0.000007 0.000008 7 H 0.000861 -0.000690 0.000003 -0.000000 0.000006 0.000003 8 H -0.001131 -0.000132 0.000003 -0.000001 0.000010 0.000057 9 H -0.001455 0.000350 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001280 -0.001722 0.000006 0.000004 0.000001 0.000029 11 H 0.001527 0.002834 0.000005 -0.000015 0.000015 0.001408 12 F -0.023523 -0.020222 0.003312 -0.000235 -0.000511 -0.003713 13 C 5.543982 0.071445 -0.069406 -0.028712 -0.045885 0.412672 14 C 0.071445 5.340578 0.444872 0.396253 0.415690 -0.026765 15 H -0.069406 0.444872 0.548041 -0.031159 -0.031761 -0.005089 16 H -0.028712 0.396253 -0.031159 0.586775 -0.032758 -0.007452 17 H -0.045885 0.415690 -0.031761 -0.032758 0.577165 0.007480 18 H 0.412672 -0.026765 -0.005089 -0.007452 0.007480 0.572446 19 H 0.377134 -0.039911 0.007414 -0.007836 -0.005881 -0.034938 20 H -0.004175 0.001951 0.000073 0.000009 -0.000203 -0.000100 21 H 0.009918 -0.002895 0.000086 -0.000100 0.000591 -0.000046 19 20 21 1 C -0.000931 0.396378 0.374265 2 Si 0.001511 -0.029239 -0.010685 3 C 0.007506 -0.001255 -0.014338 4 C -0.006320 0.014055 0.013564 5 C -0.001800 -0.015523 -0.035551 6 H 0.000031 -0.001318 -0.012370 7 H 0.000000 -0.008457 0.007523 8 H 0.000167 -0.000141 0.000994 9 H 0.000022 -0.000178 -0.000135 10 H 0.000038 0.000019 -0.000136 11 H 0.000429 0.000007 -0.000178 12 F 0.002375 -0.002599 0.000627 13 C 0.377134 -0.004175 0.009918 14 C -0.039911 0.001951 -0.002895 15 H 0.007414 0.000073 0.000086 16 H -0.007836 0.000009 -0.000100 17 H -0.005881 -0.000203 0.000591 18 H -0.034938 -0.000100 -0.000046 19 H 0.580027 0.000101 -0.000074 20 H 0.000101 0.561181 -0.031841 21 H -0.000074 -0.031841 0.577906 Mulliken charges: 1 1 C -0.717839 2 Si 1.663264 3 C -0.681664 4 C -0.181404 5 C -0.131564 6 H 0.099818 7 H 0.111423 8 H 0.104837 9 H 0.099810 10 H 0.131832 11 H 0.114364 12 F -0.530377 13 C -0.454207 14 C -0.495377 15 H 0.139397 16 H 0.116709 17 H 0.121487 18 H 0.124428 19 H 0.120936 20 H 0.121253 21 H 0.122875 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473710 2 Si 1.663264 3 C -0.435468 4 C 0.023243 5 C 0.079677 12 F -0.530377 13 C -0.208844 14 C -0.117784 APT charges: 1 1 C -0.294370 2 Si 1.581168 3 C -0.290692 4 C 0.112656 5 C 0.120120 6 H -0.059777 7 H -0.039148 8 H -0.043215 9 H -0.053940 10 H -0.019595 11 H -0.003154 12 F -0.695778 13 C -0.274098 14 C 0.090412 15 H -0.007658 16 H -0.046424 17 H -0.015163 18 H -0.027150 19 H -0.015240 20 H -0.008749 21 H -0.010204 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313323 2 Si 1.581168 3 C -0.313441 4 C 0.015501 5 C 0.021195 12 F -0.695778 13 C -0.316488 14 C 0.021166 Electronic spatial extent (au): = 1312.6901 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3897 Y= 0.5075 Z= -1.7675 Tot= 1.8798 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2523 YY= -57.9174 ZZ= -60.6482 XY= 0.3495 XZ= -1.9324 YZ= 1.3189 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3537 YY= 0.6886 ZZ= -2.0422 XY= 0.3495 XZ= -1.9324 YZ= 1.3189 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.9995 YYY= -6.4424 ZZZ= 4.9949 XYY= 2.0988 XXY= -3.2442 XXZ= 4.4280 XZZ= -1.3169 YZZ= 2.0771 YYZ= 3.1038 XYZ= 2.3940 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1162.9319 YYYY= -363.4433 ZZZZ= -288.8766 XXXY= -7.3237 XXXZ= 4.1110 YYYX= -6.3201 YYYZ= -8.9612 ZZZX= 2.4351 ZZZY= -3.1981 XXYY= -256.2171 XXZZ= -241.9746 YYZZ= -107.1606 XXYZ= -5.0800 YYXZ= 1.6959 ZZXY= 1.3887 N-N= 4.849540596299D+02 E-N=-2.446262695637D+03 KE= 6.240445714383D+02 Exact polarizability: 108.029 0.731 88.541 -0.607 2.850 80.829 Approx polarizability: 132.794 -0.524 124.826 -0.124 0.533 121.984 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000160869 -0.000407237 0.000533807 2 14 -0.000088506 -0.000024516 -0.000021207 3 6 0.000193961 0.000135349 -0.000514518 4 6 0.000490463 -0.000778106 0.003611917 5 6 0.000609073 0.000486808 -0.001805119 6 1 -0.000020807 0.000080106 -0.000053492 7 1 -0.000600830 -0.000582891 0.001887063 8 1 0.000618099 0.001292407 -0.003767168 9 1 -0.001094221 -0.000499676 0.000137019 10 1 -0.000152610 -0.000276337 0.000356518 11 1 -0.000018115 0.000127775 0.000159009 12 9 0.000006132 0.000000336 0.000006975 13 6 0.000014179 -0.001572598 -0.002959987 14 6 -0.000175828 0.000138168 0.000363641 15 1 -0.000080514 0.000058266 -0.000219622 16 1 0.000238164 -0.000025204 -0.000178103 17 1 0.000042069 -0.000171588 0.000012015 18 1 -0.000839808 0.002377788 -0.000028635 19 1 0.000839523 -0.000787779 0.003026709 20 1 0.000017559 0.000014954 0.000048452 21 1 0.000162889 0.000413975 -0.000595274 ------------------------------------------------------------------- Cartesian Forces: Max 0.003767168 RMS 0.001052673 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 45 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.8549860339 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.17D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= -0.000029 -0.000031 -0.000085 Rot= 1.000000 -0.000006 -0.000002 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) = -626.034796947 A.U. after 8 cycles NFock= 8 Conv=0.53D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.52358171D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.79D+01 1.48D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.90D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.38D-02 2.39D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.69D-04 1.09D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.98D-07 4.59D-05. 38 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.52D-10 1.69D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.35D-13 5.34D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.38D-16 1.95D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 362 with 66 vectors. Isotropic polarizability for W= 0.000000 92.64 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. ********************************************************************** Alpha occ. eigenvalues -- -66.10937 -24.64791 -10.17280 -10.17137 -10.16607 Alpha occ. eigenvalues -- -10.16191 -10.15283 -10.15267 -5.27938 -3.64017 Alpha occ. eigenvalues -- -3.63669 -3.63597 -1.16481 -0.80763 -0.76019 Alpha occ. eigenvalues -- -0.71198 -0.65197 -0.61971 -0.56944 -0.51457 Alpha occ. eigenvalues -- -0.47203 -0.46738 -0.44882 -0.44092 -0.43044 Alpha occ. eigenvalues -- -0.41325 -0.40905 -0.39095 -0.37085 -0.36556 Alpha occ. eigenvalues -- -0.35535 -0.35461 -0.34019 -0.33020 -0.28837 Alpha occ. eigenvalues -- -0.28375 Alpha virt. eigenvalues -- -0.00757 0.00502 0.01392 0.01879 0.03318 Alpha virt. eigenvalues -- 0.03655 0.04067 0.05077 0.05543 0.05887 Alpha virt. eigenvalues -- 0.06256 0.07209 0.08205 0.08560 0.08823 Alpha virt. eigenvalues -- 0.09908 0.10340 0.10759 0.11352 0.11558 Alpha virt. eigenvalues -- 0.11917 0.12448 0.12807 0.13466 0.14413 Alpha virt. eigenvalues -- 0.14653 0.15226 0.15666 0.16209 0.16378 Alpha virt. eigenvalues -- 0.17169 0.18126 0.20065 0.20545 0.20784 Alpha virt. eigenvalues -- 0.21149 0.22846 0.22918 0.24343 0.24925 Alpha virt. eigenvalues -- 0.25688 0.26230 0.26732 0.28081 0.29497 Alpha virt. eigenvalues -- 0.30307 0.30492 0.30897 0.32888 0.33418 Alpha virt. eigenvalues -- 0.33957 0.35529 0.36165 0.36938 0.37661 Alpha virt. eigenvalues -- 0.39791 0.41187 0.42067 0.42236 0.43503 Alpha virt. eigenvalues -- 0.44429 0.46181 0.46696 0.47205 0.48896 Alpha virt. eigenvalues -- 0.51197 0.51337 0.52104 0.54702 0.55172 Alpha virt. eigenvalues -- 0.55709 0.57288 0.58123 0.60237 0.60981 Alpha virt. eigenvalues -- 0.62131 0.62959 0.63680 0.63804 0.65060 Alpha virt. eigenvalues -- 0.66321 0.67025 0.67279 0.70494 0.70782 Alpha virt. eigenvalues -- 0.71831 0.72198 0.73362 0.74212 0.75084 Alpha virt. eigenvalues -- 0.75265 0.76292 0.77429 0.80233 0.80933 Alpha virt. eigenvalues -- 0.83211 0.85837 0.86573 0.88219 0.89271 Alpha virt. eigenvalues -- 0.92219 0.94051 0.95529 0.97451 0.98413 Alpha virt. eigenvalues -- 1.03999 1.05337 1.06669 1.08554 1.09019 Alpha virt. eigenvalues -- 1.13125 1.14705 1.15521 1.18234 1.18946 Alpha virt. eigenvalues -- 1.23302 1.23899 1.25449 1.27071 1.28449 Alpha virt. eigenvalues -- 1.29371 1.31073 1.32963 1.35484 1.36868 Alpha virt. eigenvalues -- 1.38138 1.38563 1.39960 1.43551 1.44082 Alpha virt. eigenvalues -- 1.46121 1.47668 1.48663 1.51022 1.52503 Alpha virt. eigenvalues -- 1.57105 1.64876 1.68219 1.69433 1.72936 Alpha virt. eigenvalues -- 1.73738 1.77841 1.79954 1.80468 1.82280 Alpha virt. eigenvalues -- 1.84172 1.86652 1.87237 1.88330 1.89802 Alpha virt. eigenvalues -- 1.91624 1.93517 1.97862 1.99747 2.02004 Alpha virt. eigenvalues -- 2.02850 2.07507 2.09102 2.11898 2.13915 Alpha virt. eigenvalues -- 2.15920 2.17937 2.19550 2.21410 2.22715 Alpha virt. eigenvalues -- 2.23624 2.25642 2.26993 2.28357 2.30446 Alpha virt. eigenvalues -- 2.32036 2.33430 2.34796 2.37452 2.38505 Alpha virt. eigenvalues -- 2.39213 2.42521 2.43521 2.46317 2.47094 Alpha virt. eigenvalues -- 2.51569 2.56341 2.56954 2.60749 2.64444 Alpha virt. eigenvalues -- 2.70371 2.73777 2.75611 2.76793 2.78109 Alpha virt. eigenvalues -- 2.80011 2.80914 2.81534 2.83451 2.84802 Alpha virt. eigenvalues -- 2.87073 2.90071 2.91140 2.98185 3.03601 Alpha virt. eigenvalues -- 3.12020 3.20569 3.21790 3.23595 3.26793 Alpha virt. eigenvalues -- 3.27702 3.28620 3.29451 3.32829 3.35946 Alpha virt. eigenvalues -- 3.40629 3.41906 3.44061 3.44737 3.47484 Alpha virt. eigenvalues -- 3.49593 3.51037 3.52718 3.54775 3.55474 Alpha virt. eigenvalues -- 3.56025 3.58761 3.60662 3.60864 3.63595 Alpha virt. eigenvalues -- 3.65362 3.65907 3.69952 3.72934 3.74031 Alpha virt. eigenvalues -- 3.80081 3.81731 3.85732 3.90928 3.93714 Alpha virt. eigenvalues -- 4.18292 4.18865 4.20867 4.23166 4.23561 Alpha virt. eigenvalues -- 4.27626 4.30582 4.39476 4.41434 4.41890 Alpha virt. eigenvalues -- 4.46367 5.97226 6.40387 6.43801 6.49427 Alpha virt. eigenvalues -- 9.10146 9.10290 9.23265 9.27056 9.46462 Alpha virt. eigenvalues -- 11.54709 11.66560 11.74041 23.84921 23.88877 Alpha virt. eigenvalues -- 23.96344 23.99296 24.01136 24.04081 66.89340 Alpha virt. eigenvalues -- 141.47461 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.761877 0.238663 0.013784 -0.052361 0.040257 -0.024118 2 Si 0.238663 11.529552 0.297943 -0.063650 -0.042286 0.001736 3 C 0.013784 0.297943 5.731603 0.089417 -0.065377 0.012144 4 C -0.052361 -0.063650 0.089417 5.311205 0.119943 -0.032659 5 C 0.040257 -0.042286 -0.065377 0.119943 5.389696 0.398995 6 H -0.024118 0.001736 0.012144 -0.032659 0.398995 0.608461 7 H -0.082020 0.018717 -0.009823 -0.049904 0.463959 -0.040233 8 H -0.008121 0.014411 -0.070570 0.453709 -0.055328 -0.008760 9 H 0.018725 0.003698 -0.018834 0.395790 -0.042539 -0.000697 10 H -0.015242 -0.006586 0.400712 -0.056238 0.020148 -0.000148 11 H 0.000942 -0.034217 0.383796 -0.018341 0.013662 -0.000185 12 F 0.049228 0.290504 0.017329 -0.008217 -0.025375 -0.000069 13 C -0.029858 0.266384 -0.077797 0.071768 -0.017683 -0.001003 14 C 0.043169 -0.112760 -0.003836 0.004205 -0.016869 -0.000150 15 H -0.001461 -0.002787 -0.000613 -0.000465 -0.000464 0.000001 16 H 0.000505 0.007022 0.000732 0.000310 -0.000078 -0.000000 17 H -0.005012 0.000122 -0.002008 -0.000492 0.001971 0.000007 18 H -0.000502 -0.031488 -0.010941 0.001037 0.001537 0.000008 19 H -0.000936 0.001479 0.007537 -0.006352 -0.001785 0.000031 20 H 0.396593 -0.029358 -0.001283 0.014243 -0.015790 -0.001317 21 H 0.373846 -0.010392 -0.014320 0.013252 -0.035253 -0.012362 7 8 9 10 11 12 1 C -0.082020 -0.008121 0.018725 -0.015242 0.000942 0.049228 2 Si 0.018717 0.014411 0.003698 -0.006586 -0.034217 0.290504 3 C -0.009823 -0.070570 -0.018834 0.400712 0.383796 0.017329 4 C -0.049904 0.453709 0.395790 -0.056238 -0.018341 -0.008217 5 C 0.463959 -0.055328 -0.042539 0.020148 0.013662 -0.025375 6 H -0.040233 -0.008760 -0.000697 -0.000148 -0.000185 -0.000069 7 H 0.588233 0.007953 -0.007830 0.000826 -0.000246 -0.000649 8 H 0.007953 0.604965 -0.040104 0.007592 -0.010805 -0.000153 9 H -0.007830 -0.040104 0.604884 -0.011539 -0.000668 -0.000045 10 H 0.000826 0.007592 -0.011539 0.563101 -0.030108 -0.001546 11 H -0.000246 -0.010805 -0.000668 -0.030108 0.574913 0.000665 12 F -0.000649 -0.000153 -0.000045 -0.001546 0.000665 9.253161 13 C 0.000840 -0.001125 -0.001454 -0.001280 0.001515 -0.023548 14 C -0.000697 -0.000111 0.000347 -0.001709 0.002816 -0.020211 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003312 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000235 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000512 18 H 0.000003 0.000057 -0.000001 0.000028 0.001411 -0.003711 19 H 0.000000 0.000171 0.000022 0.000038 0.000428 0.002374 20 H -0.008450 -0.000139 -0.000179 0.000021 0.000007 -0.002602 21 H 0.007504 0.001023 -0.000133 -0.000136 -0.000176 0.000630 13 14 15 16 17 18 1 C -0.029858 0.043169 -0.001461 0.000505 -0.005012 -0.000502 2 Si 0.266384 -0.112760 -0.002787 0.007022 0.000122 -0.031488 3 C -0.077797 -0.003836 -0.000613 0.000732 -0.002008 -0.010941 4 C 0.071768 0.004205 -0.000465 0.000310 -0.000492 0.001037 5 C -0.017683 -0.016869 -0.000464 -0.000078 0.001971 0.001537 6 H -0.001003 -0.000150 0.000001 -0.000000 0.000007 0.000008 7 H 0.000840 -0.000697 0.000003 -0.000000 0.000006 0.000003 8 H -0.001125 -0.000111 0.000003 -0.000001 0.000010 0.000057 9 H -0.001454 0.000347 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001280 -0.001709 0.000006 0.000004 0.000001 0.000028 11 H 0.001515 0.002816 0.000005 -0.000015 0.000015 0.001411 12 F -0.023548 -0.020211 0.003312 -0.000235 -0.000512 -0.003711 13 C 5.544927 0.071610 -0.069408 -0.028716 -0.045886 0.412480 14 C 0.071610 5.340755 0.444856 0.396323 0.415636 -0.026800 15 H -0.069408 0.444856 0.548038 -0.031161 -0.031761 -0.005088 16 H -0.028716 0.396323 -0.031161 0.586708 -0.032756 -0.007453 17 H -0.045886 0.415636 -0.031761 -0.032756 0.577165 0.007480 18 H 0.412480 -0.026800 -0.005088 -0.007453 0.007480 0.572493 19 H 0.377070 -0.039908 0.007411 -0.007837 -0.005879 -0.034897 20 H -0.004190 0.001987 0.000073 0.000009 -0.000204 -0.000100 21 H 0.009882 -0.002953 0.000086 -0.000100 0.000595 -0.000045 19 20 21 1 C -0.000936 0.396593 0.373846 2 Si 0.001479 -0.029358 -0.010392 3 C 0.007537 -0.001283 -0.014320 4 C -0.006352 0.014243 0.013252 5 C -0.001785 -0.015790 -0.035253 6 H 0.000031 -0.001317 -0.012362 7 H 0.000000 -0.008450 0.007504 8 H 0.000171 -0.000139 0.001023 9 H 0.000022 -0.000179 -0.000133 10 H 0.000038 0.000021 -0.000136 11 H 0.000428 0.000007 -0.000176 12 F 0.002374 -0.002602 0.000630 13 C 0.377070 -0.004190 0.009882 14 C -0.039908 0.001987 -0.002953 15 H 0.007411 0.000073 0.000086 16 H -0.007837 0.000009 -0.000100 17 H -0.005879 -0.000204 0.000595 18 H -0.034897 -0.000100 -0.000045 19 H 0.579932 0.000101 -0.000077 20 H 0.000101 0.561014 -0.031843 21 H -0.000077 -0.031843 0.577901 Mulliken charges: 1 1 C -0.717958 2 Si 1.663293 3 C -0.679595 4 C -0.186198 5 C -0.131339 6 H 0.100319 7 H 0.111808 8 H 0.105325 9 H 0.100557 10 H 0.132054 11 H 0.114586 12 F -0.530330 13 C -0.454526 14 C -0.495698 15 H 0.139413 16 H 0.116743 17 H 0.121500 18 H 0.124490 19 H 0.121077 20 H 0.121409 21 H 0.123070 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473479 2 Si 1.663293 3 C -0.432955 4 C 0.019684 5 C 0.080787 12 F -0.530330 13 C -0.208959 14 C -0.118042 APT charges: 1 1 C -0.294374 2 Si 1.580956 3 C -0.291487 4 C 0.117695 5 C 0.120824 6 H -0.059504 7 H -0.040593 8 H -0.046306 9 H -0.054987 10 H -0.019859 11 H -0.002573 12 F -0.695655 13 C -0.273746 14 C 0.090248 15 H -0.007628 16 H -0.046334 17 H -0.015135 18 H -0.027297 19 H -0.015280 20 H -0.008556 21 H -0.010409 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313339 2 Si 1.580956 3 C -0.313920 4 C 0.016403 5 C 0.020728 12 F -0.695655 13 C -0.316324 14 C 0.021151 Electronic spatial extent (au): = 1312.9844 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3821 Y= 0.5063 Z= -1.7607 Tot= 1.8715 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2834 YY= -57.9188 ZZ= -60.6899 XY= 0.3534 XZ= -1.9499 YZ= 1.3208 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3473 YY= 0.7119 ZZ= -2.0592 XY= 0.3534 XZ= -1.9499 YZ= 1.3208 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1992 YYY= -6.4495 ZZZ= 5.0807 XYY= 2.1206 XXY= -3.2500 XXZ= 4.4856 XZZ= -1.2072 YZZ= 2.0707 YYZ= 3.1144 XYZ= 2.3975 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.7042 YYYY= -363.4370 ZZZZ= -289.4306 XXXY= -7.2634 XXXZ= 3.9039 YYYX= -6.3324 YYYZ= -8.9084 ZZZX= 2.2576 ZZZY= -3.1712 XXYY= -256.2862 XXZZ= -242.3482 YYZZ= -107.2584 XXYZ= -5.0864 YYXZ= 1.6798 ZZXY= 1.4004 N-N= 4.848549860339D+02 E-N=-2.446038104110D+03 KE= 6.240136893370D+02 Exact polarizability: 108.170 0.758 88.619 -0.628 2.774 81.128 Approx polarizability: 132.977 -0.468 124.983 -0.200 0.375 122.486 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022258 -0.000088510 -0.000093345 2 14 -0.000049816 -0.000020504 -0.000006658 3 6 -0.000154641 0.000016891 0.000503168 4 6 -0.000509719 0.000649353 -0.003173770 5 6 -0.000519551 -0.000379259 0.001476095 6 1 0.000041667 -0.000098126 0.000055076 7 1 0.000494197 0.000479703 -0.001553700 8 1 -0.000543760 -0.001141698 0.003321275 9 1 0.001050153 0.000475321 -0.000126453 10 1 0.000114465 0.000207002 -0.000253415 11 1 0.000051668 -0.000203305 -0.000263933 12 9 0.000000430 0.000005634 -0.000009856 13 6 0.000049644 -0.001857045 -0.003258569 14 6 -0.000262794 0.000135934 0.000412429 15 1 -0.000074824 0.000052036 -0.000194367 16 1 0.000329269 -0.000036462 -0.000250406 17 1 0.000033795 -0.000152691 0.000011946 18 1 -0.000967999 0.002742734 -0.000026708 19 1 0.000921582 -0.000867806 0.003328185 20 1 0.000019258 0.000076680 0.000123865 21 1 -0.000000766 0.000004120 -0.000020860 ------------------------------------------------------------------- Cartesian Forces: Max 0.003328185 RMS 0.001027305 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 46 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 485.0228814484 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.19D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= 0.000029 0.000031 0.000085 Rot= 1.000000 0.000006 0.000002 -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) = -626.034795708 A.U. after 8 cycles NFock= 8 Conv=0.54D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.50963233D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.77D+01 1.47D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.87D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.36D-02 2.39D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.65D-04 1.26D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.76D-07 4.54D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.33D-10 1.71D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.19D-13 4.73D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.17D-16 1.75D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.35 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. ********************************************************************** Alpha occ. eigenvalues -- -66.10923 -24.64783 -10.17115 -10.17062 -10.16589 Alpha occ. eigenvalues -- -10.15971 -10.15277 -10.15253 -5.27924 -3.64003 Alpha occ. eigenvalues -- -3.63655 -3.63582 -1.16474 -0.80786 -0.76070 Alpha occ. eigenvalues -- -0.71208 -0.65224 -0.62082 -0.57069 -0.51463 Alpha occ. eigenvalues -- -0.47211 -0.46765 -0.44967 -0.44089 -0.43061 Alpha occ. eigenvalues -- -0.41334 -0.40903 -0.39079 -0.37115 -0.36573 Alpha occ. eigenvalues -- -0.35602 -0.35474 -0.33997 -0.33118 -0.28818 Alpha occ. eigenvalues -- -0.28369 Alpha virt. eigenvalues -- -0.00741 0.00515 0.01402 0.01901 0.03333 Alpha virt. eigenvalues -- 0.03659 0.04078 0.05110 0.05552 0.05902 Alpha virt. eigenvalues -- 0.06275 0.07226 0.08225 0.08567 0.08842 Alpha virt. eigenvalues -- 0.09915 0.10352 0.10764 0.11372 0.11581 Alpha virt. eigenvalues -- 0.11929 0.12489 0.12838 0.13479 0.14462 Alpha virt. eigenvalues -- 0.14690 0.15254 0.15705 0.16255 0.16411 Alpha virt. eigenvalues -- 0.17225 0.18211 0.20095 0.20549 0.20828 Alpha virt. eigenvalues -- 0.21171 0.22865 0.22965 0.24358 0.24937 Alpha virt. eigenvalues -- 0.25728 0.26294 0.26787 0.28081 0.29551 Alpha virt. eigenvalues -- 0.30336 0.30534 0.30962 0.32909 0.33489 Alpha virt. eigenvalues -- 0.33981 0.35524 0.36219 0.36946 0.37655 Alpha virt. eigenvalues -- 0.39803 0.41167 0.42054 0.42234 0.43499 Alpha virt. eigenvalues -- 0.44422 0.46196 0.46724 0.47226 0.48910 Alpha virt. eigenvalues -- 0.51208 0.51354 0.52160 0.54738 0.55205 Alpha virt. eigenvalues -- 0.55742 0.57303 0.58179 0.60243 0.61001 Alpha virt. eigenvalues -- 0.62174 0.63035 0.63685 0.63918 0.65087 Alpha virt. eigenvalues -- 0.66365 0.67124 0.67365 0.70589 0.70916 Alpha virt. eigenvalues -- 0.71965 0.72404 0.73471 0.74273 0.75150 Alpha virt. eigenvalues -- 0.75607 0.76552 0.77463 0.80296 0.80932 Alpha virt. eigenvalues -- 0.83232 0.85848 0.86602 0.88239 0.89276 Alpha virt. eigenvalues -- 0.92264 0.94093 0.95541 0.97480 0.98435 Alpha virt. eigenvalues -- 1.04020 1.05343 1.06665 1.08573 1.09062 Alpha virt. eigenvalues -- 1.13123 1.14732 1.15533 1.18222 1.18952 Alpha virt. eigenvalues -- 1.23333 1.23884 1.25445 1.27051 1.28433 Alpha virt. eigenvalues -- 1.29365 1.31081 1.32931 1.35468 1.36884 Alpha virt. eigenvalues -- 1.38140 1.38587 1.39954 1.43562 1.44083 Alpha virt. eigenvalues -- 1.46145 1.47700 1.48692 1.51048 1.52514 Alpha virt. eigenvalues -- 1.57144 1.65343 1.68359 1.69540 1.72991 Alpha virt. eigenvalues -- 1.73826 1.78063 1.80095 1.80611 1.82569 Alpha virt. eigenvalues -- 1.84416 1.86731 1.87313 1.88411 1.89953 Alpha virt. eigenvalues -- 1.91742 1.93608 1.98176 2.00023 2.02132 Alpha virt. eigenvalues -- 2.02970 2.07695 2.09310 2.12101 2.14238 Alpha virt. eigenvalues -- 2.16381 2.18266 2.19811 2.21684 2.22988 Alpha virt. eigenvalues -- 2.23756 2.25865 2.27304 2.28799 2.30939 Alpha virt. eigenvalues -- 2.33018 2.33949 2.35215 2.37718 2.38748 Alpha virt. eigenvalues -- 2.40035 2.42875 2.43890 2.46702 2.47524 Alpha virt. eigenvalues -- 2.52059 2.56485 2.57445 2.61052 2.64493 Alpha virt. eigenvalues -- 2.70457 2.73811 2.75475 2.76758 2.78103 Alpha virt. eigenvalues -- 2.80006 2.80979 2.81546 2.83510 2.84859 Alpha virt. eigenvalues -- 2.87150 2.90166 2.91277 2.98266 3.03601 Alpha virt. eigenvalues -- 3.12037 3.20717 3.21831 3.23820 3.26764 Alpha virt. eigenvalues -- 3.27564 3.28726 3.29471 3.32999 3.36001 Alpha virt. eigenvalues -- 3.40554 3.41860 3.43977 3.44722 3.47334 Alpha virt. eigenvalues -- 3.49539 3.51119 3.52482 3.54663 3.55475 Alpha virt. eigenvalues -- 3.55814 3.58794 3.60686 3.60856 3.63611 Alpha virt. eigenvalues -- 3.65335 3.65816 3.69889 3.72960 3.73880 Alpha virt. eigenvalues -- 3.80091 3.81733 3.86002 3.90926 3.93779 Alpha virt. eigenvalues -- 4.19393 4.20358 4.21548 4.23258 4.24247 Alpha virt. eigenvalues -- 4.27995 4.31638 4.39875 4.41845 4.42541 Alpha virt. eigenvalues -- 4.46356 5.97230 6.40394 6.43812 6.49443 Alpha virt. eigenvalues -- 9.10156 9.10303 9.23275 9.27082 9.46470 Alpha virt. eigenvalues -- 11.54716 11.66560 11.74039 23.85436 23.90160 Alpha virt. eigenvalues -- 23.96690 23.99669 24.01851 24.04594 66.89348 Alpha virt. eigenvalues -- 141.47460 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.760379 0.238800 0.014548 -0.055070 0.044233 -0.024275 2 Si 0.238800 11.528988 0.297470 -0.062857 -0.043360 0.001739 3 C 0.014548 0.297470 5.727603 0.096193 -0.068579 0.012173 4 C -0.055070 -0.062857 0.096193 5.290902 0.130743 -0.032571 5 C 0.044233 -0.043360 -0.068579 0.130743 5.376623 0.399307 6 H -0.024275 0.001739 0.012173 -0.032571 0.399307 0.608817 7 H -0.081484 0.018530 -0.009814 -0.049160 0.463771 -0.040384 8 H -0.008359 0.014223 -0.069471 0.453051 -0.053740 -0.008779 9 H 0.018826 0.003634 -0.018928 0.397045 -0.042706 -0.000700 10 H -0.015247 -0.006592 0.400906 -0.056329 0.020271 -0.000146 11 H 0.000968 -0.034212 0.383596 -0.018157 0.013539 -0.000187 12 F 0.049260 0.290435 0.017281 -0.008161 -0.025367 -0.000070 13 C -0.030247 0.269636 -0.077000 0.070273 -0.016575 -0.000992 14 C 0.042892 -0.112741 -0.003628 0.004046 -0.016681 -0.000154 15 H -0.001431 -0.002915 -0.000629 -0.000451 -0.000471 0.000001 16 H 0.000494 0.007105 0.000726 0.000304 -0.000074 -0.000000 17 H -0.005031 0.000107 -0.001995 -0.000486 0.001953 0.000007 18 H -0.000492 -0.031358 -0.010901 0.001029 0.001519 0.000008 19 H -0.000860 0.001220 0.007458 -0.006316 -0.001754 0.000031 20 H 0.396326 -0.029235 -0.001284 0.014061 -0.015538 -0.001320 21 H 0.374152 -0.010603 -0.014268 0.013503 -0.035643 -0.012374 7 8 9 10 11 12 1 C -0.081484 -0.008359 0.018826 -0.015247 0.000968 0.049260 2 Si 0.018530 0.014223 0.003634 -0.006592 -0.034212 0.290435 3 C -0.009814 -0.069471 -0.018928 0.400906 0.383596 0.017281 4 C -0.049160 0.453051 0.397045 -0.056329 -0.018157 -0.008161 5 C 0.463771 -0.053740 -0.042706 0.020271 0.013539 -0.025367 6 H -0.040384 -0.008779 -0.000700 -0.000146 -0.000187 -0.000070 7 H 0.587800 0.007979 -0.007838 0.000802 -0.000245 -0.000653 8 H 0.007979 0.604303 -0.040558 0.007636 -0.010805 -0.000155 9 H -0.007838 -0.040558 0.605015 -0.011541 -0.000670 -0.000045 10 H 0.000802 0.007636 -0.011541 0.562984 -0.030070 -0.001548 11 H -0.000245 -0.010805 -0.000670 -0.030070 0.575326 0.000673 12 F -0.000653 -0.000155 -0.000045 -0.001548 0.000673 9.253241 13 C 0.000839 -0.001134 -0.001452 -0.001240 0.001421 -0.023458 14 C -0.000688 -0.000132 0.000349 -0.001719 0.002831 -0.020162 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003282 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000234 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000504 18 H 0.000003 0.000057 -0.000001 0.000030 0.001406 -0.003734 19 H 0.000001 0.000171 0.000021 0.000037 0.000438 0.002358 20 H -0.008451 -0.000140 -0.000178 0.000019 0.000007 -0.002599 21 H 0.007520 0.001001 -0.000135 -0.000136 -0.000177 0.000631 13 14 15 16 17 18 1 C -0.030247 0.042892 -0.001431 0.000494 -0.005031 -0.000492 2 Si 0.269636 -0.112741 -0.002915 0.007105 0.000107 -0.031358 3 C -0.077000 -0.003628 -0.000629 0.000726 -0.001995 -0.010901 4 C 0.070273 0.004046 -0.000451 0.000304 -0.000486 0.001029 5 C -0.016575 -0.016681 -0.000471 -0.000074 0.001953 0.001519 6 H -0.000992 -0.000154 0.000001 -0.000000 0.000007 0.000008 7 H 0.000839 -0.000688 0.000003 -0.000000 0.000006 0.000003 8 H -0.001134 -0.000132 0.000003 -0.000001 0.000010 0.000057 9 H -0.001452 0.000349 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001240 -0.001719 0.000006 0.000004 0.000001 0.000030 11 H 0.001421 0.002831 0.000005 -0.000015 0.000015 0.001406 12 F -0.023458 -0.020162 0.003282 -0.000234 -0.000504 -0.003734 13 C 5.530709 0.074004 -0.069244 -0.028826 -0.045694 0.414325 14 C 0.074004 5.338078 0.445065 0.396233 0.415641 -0.026733 15 H -0.069244 0.445065 0.547905 -0.031148 -0.031761 -0.005101 16 H -0.028826 0.396233 -0.031148 0.587095 -0.032746 -0.007423 17 H -0.045694 0.415641 -0.031761 -0.032746 0.577114 0.007497 18 H 0.414325 -0.026733 -0.005101 -0.007423 0.007497 0.572022 19 H 0.378707 -0.039346 0.007436 -0.007812 -0.005887 -0.035529 20 H -0.004157 0.001956 0.000072 0.000009 -0.000202 -0.000101 21 H 0.009762 -0.002876 0.000087 -0.000100 0.000592 -0.000048 19 20 21 1 C -0.000860 0.396326 0.374152 2 Si 0.001220 -0.029235 -0.010603 3 C 0.007458 -0.001284 -0.014268 4 C -0.006316 0.014061 0.013503 5 C -0.001754 -0.015538 -0.035643 6 H 0.000031 -0.001320 -0.012374 7 H 0.000001 -0.008451 0.007520 8 H 0.000171 -0.000140 0.001001 9 H 0.000021 -0.000178 -0.000135 10 H 0.000037 0.000019 -0.000136 11 H 0.000438 0.000007 -0.000177 12 F 0.002358 -0.002599 0.000631 13 C 0.378707 -0.004157 0.009762 14 C -0.039346 0.001956 -0.002876 15 H 0.007436 0.000072 0.000087 16 H -0.007812 0.000009 -0.000100 17 H -0.005887 -0.000202 0.000592 18 H -0.035529 -0.000101 -0.000048 19 H 0.579348 0.000100 -0.000056 20 H 0.000100 0.561099 -0.031787 21 H -0.000056 -0.031787 0.578061 Mulliken charges: 1 1 C -0.718380 2 Si 1.661985 3 C -0.681456 4 C -0.181592 5 C -0.131471 6 H 0.099869 7 H 0.111462 8 H 0.104839 9 H 0.099861 10 H 0.131872 11 H 0.114313 12 F -0.530470 13 C -0.449658 14 C -0.496235 15 H 0.139285 16 H 0.116412 17 H 0.121366 18 H 0.123524 19 H 0.120236 20 H 0.121343 21 H 0.122894 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.474143 2 Si 1.661985 3 C -0.435271 4 C 0.023109 5 C 0.079860 12 F -0.530470 13 C -0.205899 14 C -0.119172 APT charges: 1 1 C -0.293971 2 Si 1.581357 3 C -0.290892 4 C 0.112846 5 C 0.120097 6 H -0.059718 7 H -0.039261 8 H -0.043408 9 H -0.053976 10 H -0.019691 11 H -0.003256 12 F -0.695643 13 C -0.279872 14 C 0.092017 15 H -0.007643 16 H -0.047168 17 H -0.015204 18 H -0.024838 19 H -0.012395 20 H -0.008769 21 H -0.010613 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313353 2 Si 1.581357 3 C -0.313838 4 C 0.015462 5 C 0.021118 12 F -0.695643 13 C -0.317105 14 C 0.022002 Electronic spatial extent (au): = 1312.5220 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3934 Y= 0.5024 Z= -1.7729 Tot= 1.8842 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2645 YY= -57.9063 ZZ= -60.6233 XY= 0.3367 XZ= -1.9416 YZ= 1.3282 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3335 YY= 0.6917 ZZ= -2.0252 XY= 0.3367 XZ= -1.9416 YZ= 1.3282 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.9792 YYY= -6.4854 ZZZ= 4.9057 XYY= 2.1199 XXY= -3.2907 XXZ= 4.3994 XZZ= -1.2616 YZZ= 2.0447 YYZ= 3.0766 XYZ= 2.4130 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.1455 YYYY= -363.3409 ZZZZ= -288.5270 XXXY= -7.5305 XXXZ= 4.0272 YYYX= -6.4164 YYYZ= -8.9253 ZZZX= 2.2805 ZZZY= -3.1173 XXYY= -256.1944 XXZZ= -241.8475 YYZZ= -107.0534 XXYZ= -5.0279 YYXZ= 1.6612 ZZXY= 1.3162 N-N= 4.850228814484D+02 E-N=-2.446416246265D+03 KE= 6.240655890704D+02 Exact polarizability: 107.981 0.800 88.401 -0.638 2.837 80.674 Approx polarizability: 132.719 -0.423 124.573 -0.218 0.546 121.723 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021827 0.000087880 0.000094017 2 14 0.000049290 0.000020089 0.000006002 3 6 0.000155301 -0.000015072 -0.000505307 4 6 0.000501118 -0.000686958 0.003293339 5 6 0.000528107 0.000386626 -0.001504546 6 1 -0.000042312 0.000096949 -0.000054435 7 1 -0.000503176 -0.000489917 0.001579873 8 1 0.000563427 0.001182792 -0.003439893 9 1 -0.001060000 -0.000480677 0.000126511 10 1 -0.000114509 -0.000208609 0.000252768 11 1 -0.000050562 0.000202900 0.000261595 12 9 -0.000000394 -0.000006510 0.000009155 13 6 -0.000042058 0.001904913 0.003373934 14 6 0.000260720 -0.000135425 -0.000412195 15 1 0.000074621 -0.000051761 0.000195549 16 1 -0.000327899 0.000038165 0.000250285 17 1 -0.000034556 0.000153941 -0.000010686 18 1 0.000995463 -0.002817333 0.000027647 19 1 -0.000954271 0.000899689 -0.003442921 20 1 -0.000020170 -0.000077542 -0.000122606 21 1 0.000000032 -0.000004138 0.000021915 ------------------------------------------------------------------- Cartesian Forces: Max 0.003442921 RMS 0.001059761 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 46 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9789517572 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.19D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= 0.000011 -0.000039 -0.000056 Rot= 1.000000 0.000001 0.000012 -0.000001 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) = -626.034795523 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.50427794D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.48D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.87D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.37D-02 2.39D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.19D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.86D-07 4.60D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.41D-10 1.69D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.26D-13 4.94D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.28D-16 1.89D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.43 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. ********************************************************************** Alpha occ. eigenvalues -- -66.10926 -24.64786 -10.17252 -10.16986 -10.16599 Alpha occ. eigenvalues -- -10.16073 -10.15260 -10.15228 -5.27928 -3.64006 Alpha occ. eigenvalues -- -3.63658 -3.63586 -1.16476 -0.80781 -0.76044 Alpha occ. eigenvalues -- -0.71218 -0.65224 -0.62033 -0.57046 -0.51464 Alpha occ. eigenvalues -- -0.47193 -0.46772 -0.44928 -0.44092 -0.43062 Alpha occ. eigenvalues -- -0.41345 -0.40902 -0.39083 -0.37121 -0.36567 Alpha occ. eigenvalues -- -0.35566 -0.35469 -0.34004 -0.33095 -0.28824 Alpha occ. eigenvalues -- -0.28369 Alpha virt. eigenvalues -- -0.00746 0.00511 0.01400 0.01895 0.03330 Alpha virt. eigenvalues -- 0.03660 0.04075 0.05099 0.05553 0.05896 Alpha virt. eigenvalues -- 0.06265 0.07224 0.08218 0.08568 0.08837 Alpha virt. eigenvalues -- 0.09918 0.10353 0.10763 0.11366 0.11569 Alpha virt. eigenvalues -- 0.11926 0.12467 0.12834 0.13478 0.14460 Alpha virt. eigenvalues -- 0.14673 0.15265 0.15690 0.16236 0.16405 Alpha virt. eigenvalues -- 0.17202 0.18163 0.20071 0.20549 0.20819 Alpha virt. eigenvalues -- 0.21177 0.22892 0.22947 0.24369 0.24921 Alpha virt. eigenvalues -- 0.25709 0.26267 0.26757 0.28095 0.29567 Alpha virt. eigenvalues -- 0.30330 0.30547 0.30924 0.32902 0.33451 Alpha virt. eigenvalues -- 0.33986 0.35527 0.36201 0.36947 0.37660 Alpha virt. eigenvalues -- 0.39792 0.41173 0.42066 0.42226 0.43509 Alpha virt. eigenvalues -- 0.44429 0.46177 0.46709 0.47222 0.48909 Alpha virt. eigenvalues -- 0.51201 0.51343 0.52139 0.54729 0.55203 Alpha virt. eigenvalues -- 0.55740 0.57300 0.58148 0.60254 0.60999 Alpha virt. eigenvalues -- 0.62147 0.63004 0.63721 0.63839 0.65103 Alpha virt. eigenvalues -- 0.66384 0.67074 0.67338 0.70535 0.70929 Alpha virt. eigenvalues -- 0.72054 0.72236 0.73423 0.74300 0.75180 Alpha virt. eigenvalues -- 0.75489 0.76450 0.77464 0.80259 0.80940 Alpha virt. eigenvalues -- 0.83229 0.85841 0.86595 0.88228 0.89284 Alpha virt. eigenvalues -- 0.92235 0.94080 0.95534 0.97467 0.98434 Alpha virt. eigenvalues -- 1.04008 1.05349 1.06671 1.08587 1.09048 Alpha virt. eigenvalues -- 1.13138 1.14720 1.15523 1.18220 1.18947 Alpha virt. eigenvalues -- 1.23323 1.23884 1.25438 1.27050 1.28456 Alpha virt. eigenvalues -- 1.29370 1.31083 1.32942 1.35467 1.36885 Alpha virt. eigenvalues -- 1.38144 1.38570 1.39964 1.43544 1.44090 Alpha virt. eigenvalues -- 1.46139 1.47677 1.48684 1.51039 1.52529 Alpha virt. eigenvalues -- 1.57163 1.65118 1.68382 1.69563 1.72970 Alpha virt. eigenvalues -- 1.73787 1.77929 1.80059 1.80591 1.82478 Alpha virt. eigenvalues -- 1.84347 1.86749 1.87366 1.88452 1.89887 Alpha virt. eigenvalues -- 1.91728 1.93560 1.98065 1.99904 2.02031 Alpha virt. eigenvalues -- 2.02964 2.07656 2.09311 2.12070 2.14119 Alpha virt. eigenvalues -- 2.16214 2.18207 2.19685 2.21541 2.22925 Alpha virt. eigenvalues -- 2.23826 2.25790 2.27251 2.28735 2.30892 Alpha virt. eigenvalues -- 2.32621 2.33691 2.35227 2.37617 2.38804 Alpha virt. eigenvalues -- 2.39376 2.43198 2.43817 2.46558 2.47348 Alpha virt. eigenvalues -- 2.51967 2.56475 2.57270 2.61009 2.64480 Alpha virt. eigenvalues -- 2.70416 2.73788 2.75570 2.76761 2.78075 Alpha virt. eigenvalues -- 2.80012 2.80987 2.81557 2.83494 2.84829 Alpha virt. eigenvalues -- 2.87109 2.90188 2.91244 2.98254 3.03605 Alpha virt. eigenvalues -- 3.12046 3.20699 3.21787 3.23713 3.26783 Alpha virt. eigenvalues -- 3.27623 3.28676 3.29461 3.32916 3.36055 Alpha virt. eigenvalues -- 3.40573 3.41864 3.44035 3.44657 3.47411 Alpha virt. eigenvalues -- 3.49565 3.51049 3.52613 3.54618 3.55569 Alpha virt. eigenvalues -- 3.55880 3.58767 3.60688 3.60851 3.63602 Alpha virt. eigenvalues -- 3.65339 3.65854 3.69882 3.72947 3.73938 Alpha virt. eigenvalues -- 3.80070 3.81736 3.85898 3.90955 3.93763 Alpha virt. eigenvalues -- 4.19057 4.19741 4.21589 4.23242 4.23817 Alpha virt. eigenvalues -- 4.28115 4.31439 4.39810 4.41718 4.42315 Alpha virt. eigenvalues -- 4.46379 5.97230 6.40393 6.43809 6.49438 Alpha virt. eigenvalues -- 9.10153 9.10298 9.23276 9.27073 9.46468 Alpha virt. eigenvalues -- 11.54711 11.66564 11.74041 23.85335 23.89574 Alpha virt. eigenvalues -- 23.96697 23.99611 24.01472 24.04682 66.89347 Alpha virt. eigenvalues -- 141.47459 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.754991 0.239989 0.014373 -0.055623 0.047499 -0.024049 2 Si 0.239989 11.529037 0.297765 -0.062992 -0.043544 0.001670 3 C 0.014373 0.297765 5.730035 0.091905 -0.067240 0.012152 4 C -0.055623 -0.062992 0.091905 5.303329 0.128424 -0.032597 5 C 0.047499 -0.043544 -0.067240 0.128424 5.371082 0.399905 6 H -0.024049 0.001670 0.012152 -0.032597 0.399905 0.608540 7 H -0.081002 0.018580 -0.009909 -0.048516 0.463277 -0.040643 8 H -0.008048 0.014206 -0.070209 0.453600 -0.055008 -0.008775 9 H 0.018768 0.003790 -0.019038 0.395871 -0.042624 -0.000695 10 H -0.015257 -0.006684 0.400783 -0.056333 0.020299 -0.000149 11 H 0.001038 -0.034149 0.383757 -0.018300 0.013471 -0.000183 12 F 0.049120 0.290536 0.017337 -0.008233 -0.025295 -0.000070 13 C -0.030589 0.268010 -0.077259 0.071002 -0.016816 -0.000999 14 C 0.042976 -0.112706 -0.003773 0.004068 -0.016601 -0.000153 15 H -0.001444 -0.002854 -0.000621 -0.000459 -0.000468 0.000001 16 H 0.000499 0.007052 0.000728 0.000309 -0.000076 -0.000000 17 H -0.005004 0.000125 -0.002000 -0.000491 0.001954 0.000007 18 H -0.000477 -0.031420 -0.010912 0.001023 0.001534 0.000008 19 H -0.000902 0.001396 0.007489 -0.006343 -0.001782 0.000031 20 H 0.396491 -0.029326 -0.001335 0.014227 -0.015481 -0.001312 21 H 0.374576 -0.010475 -0.014227 0.013315 -0.035348 -0.012363 7 8 9 10 11 12 1 C -0.081002 -0.008048 0.018768 -0.015257 0.001038 0.049120 2 Si 0.018580 0.014206 0.003790 -0.006684 -0.034149 0.290536 3 C -0.009909 -0.070209 -0.019038 0.400783 0.383757 0.017337 4 C -0.048516 0.453600 0.395871 -0.056333 -0.018300 -0.008233 5 C 0.463277 -0.055008 -0.042624 0.020299 0.013471 -0.025295 6 H -0.040643 -0.008775 -0.000695 -0.000149 -0.000183 -0.000070 7 H 0.587694 0.007970 -0.007827 0.000813 -0.000250 -0.000663 8 H 0.007970 0.604748 -0.040121 0.007604 -0.010820 -0.000153 9 H -0.007827 -0.040121 0.605244 -0.011545 -0.000666 -0.000046 10 H 0.000813 0.007604 -0.011545 0.563143 -0.030080 -0.001546 11 H -0.000250 -0.010820 -0.000666 -0.030080 0.575082 0.000669 12 F -0.000663 -0.000153 -0.000046 -0.001546 0.000669 9.253226 13 C 0.000851 -0.001123 -0.001458 -0.001262 0.001442 -0.023546 14 C -0.000682 -0.000111 0.000347 -0.001714 0.002834 -0.020161 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003296 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000234 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000508 18 H 0.000003 0.000057 -0.000001 0.000029 0.001408 -0.003723 19 H 0.000001 0.000172 0.000022 0.000037 0.000434 0.002368 20 H -0.008444 -0.000138 -0.000180 0.000021 0.000007 -0.002595 21 H 0.007533 0.000990 -0.000131 -0.000137 -0.000178 0.000621 13 14 15 16 17 18 1 C -0.030589 0.042976 -0.001444 0.000499 -0.005004 -0.000477 2 Si 0.268010 -0.112706 -0.002854 0.007052 0.000125 -0.031420 3 C -0.077259 -0.003773 -0.000621 0.000728 -0.002000 -0.010912 4 C 0.071002 0.004068 -0.000459 0.000309 -0.000491 0.001023 5 C -0.016816 -0.016601 -0.000468 -0.000076 0.001954 0.001534 6 H -0.000999 -0.000153 0.000001 -0.000000 0.000007 0.000008 7 H 0.000851 -0.000682 0.000003 -0.000000 0.000006 0.000003 8 H -0.001123 -0.000111 0.000003 -0.000001 0.000010 0.000057 9 H -0.001458 0.000347 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001262 -0.001714 0.000006 0.000004 0.000001 0.000029 11 H 0.001442 0.002834 0.000005 -0.000015 0.000015 0.001408 12 F -0.023546 -0.020161 0.003296 -0.000234 -0.000508 -0.003723 13 C 5.537727 0.072888 -0.069331 -0.028774 -0.045815 0.413446 14 C 0.072888 5.339206 0.444971 0.396281 0.415638 -0.026780 15 H -0.069331 0.444971 0.547971 -0.031155 -0.031760 -0.005094 16 H -0.028774 0.396281 -0.031155 0.586916 -0.032752 -0.007437 17 H -0.045815 0.415638 -0.031760 -0.032752 0.577172 0.007490 18 H 0.413446 -0.026780 -0.005094 -0.007437 0.007490 0.572247 19 H 0.377900 -0.039609 0.007424 -0.007825 -0.005882 -0.035229 20 H -0.004135 0.001935 0.000073 0.000009 -0.000202 -0.000100 21 H 0.009787 -0.002857 0.000086 -0.000100 0.000590 -0.000048 19 20 21 1 C -0.000902 0.396491 0.374576 2 Si 0.001396 -0.029326 -0.010475 3 C 0.007489 -0.001335 -0.014227 4 C -0.006343 0.014227 0.013315 5 C -0.001782 -0.015481 -0.035348 6 H 0.000031 -0.001312 -0.012363 7 H 0.000001 -0.008444 0.007533 8 H 0.000172 -0.000138 0.000990 9 H 0.000022 -0.000180 -0.000131 10 H 0.000037 0.000021 -0.000137 11 H 0.000434 0.000007 -0.000178 12 F 0.002368 -0.002595 0.000621 13 C 0.377900 -0.004135 0.009787 14 C -0.039609 0.001935 -0.002857 15 H 0.007424 0.000073 0.000086 16 H -0.007825 0.000009 -0.000100 17 H -0.005882 -0.000202 0.000590 18 H -0.035229 -0.000100 -0.000048 19 H 0.579616 0.000100 -0.000056 20 H 0.000100 0.561309 -0.031960 21 H -0.000056 -0.031960 0.577693 Mulliken charges: 1 1 C -0.717927 2 Si 1.661993 3 C -0.679800 4 C -0.187187 5 C -0.127161 6 H 0.099674 7 H 0.111206 8 H 0.105148 9 H 0.100291 10 H 0.131964 11 H 0.114478 12 F -0.530402 13 C -0.451946 14 C -0.495997 15 H 0.139346 16 H 0.116572 17 H 0.121406 18 H 0.123975 19 H 0.120640 20 H 0.121039 21 H 0.122689 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.474199 2 Si 1.661993 3 C -0.433358 4 C 0.018251 5 C 0.083720 12 F -0.530402 13 C -0.207331 14 C -0.118673 APT charges: 1 1 C -0.294757 2 Si 1.581252 3 C -0.291609 4 C 0.118411 5 C 0.116415 6 H -0.058405 7 H -0.038163 8 H -0.045701 9 H -0.055659 10 H -0.019879 11 H -0.002758 12 F -0.695714 13 C -0.277077 14 C 0.091277 15 H -0.007657 16 H -0.046813 17 H -0.015206 18 H -0.025982 19 H -0.013758 20 H -0.008710 21 H -0.009506 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.312974 2 Si 1.581252 3 C -0.314246 4 C 0.017051 5 C 0.019847 12 F -0.695714 13 C -0.316817 14 C 0.021600 Electronic spatial extent (au): = 1312.6408 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3894 Y= 0.5077 Z= -1.7607 Tot= 1.8733 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2650 YY= -57.8992 ZZ= -60.6538 XY= 0.3317 XZ= -1.9705 YZ= 1.3261 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3410 YY= 0.7068 ZZ= -2.0478 XY= 0.3317 XZ= -1.9705 YZ= 1.3261 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0397 YYY= -6.4000 ZZZ= 5.0393 XYY= 2.0972 XXY= -3.2139 XXZ= 4.5280 XZZ= -1.2331 YZZ= 2.0780 YYZ= 3.1109 XYZ= 2.3959 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.2810 YYYY= -363.1371 ZZZZ= -288.9158 XXXY= -7.6483 XXXZ= 3.6230 YYYX= -6.5224 YYYZ= -8.9193 ZZZX= 2.1032 ZZZY= -3.1574 XXYY= -256.1560 XXZZ= -242.1005 YYZZ= -107.1090 XXYZ= -5.0288 YYXZ= 1.6002 ZZXY= 1.2924 N-N= 4.849789517572D+02 E-N=-2.446317313713D+03 KE= 6.240519621318D+02 Exact polarizability: 108.051 0.825 88.426 -0.574 2.832 80.806 Approx polarizability: 132.821 -0.401 124.655 -0.159 0.525 121.918 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000588852 -0.001539131 0.001728631 2 14 -0.000019407 0.000064815 0.000026456 3 6 -0.000106813 -0.000020281 0.000274478 4 6 -0.001422836 -0.000107425 -0.001670994 5 6 0.002696693 -0.000549014 -0.003398197 6 1 -0.001389388 0.001839465 -0.000794380 7 1 -0.001290820 -0.001325352 0.004204690 8 1 -0.000325989 -0.000624252 0.001798820 9 1 0.001734404 0.000728906 -0.000144596 10 1 0.000074189 0.000114367 -0.000153665 11 1 0.000019512 -0.000103909 -0.000119904 12 9 -0.000001776 -0.000008825 0.000006514 13 6 -0.000023055 0.000156475 0.000182028 14 6 0.000045802 0.000011812 -0.000024641 15 1 -0.000003291 0.000004860 -0.000013912 16 1 -0.000053328 0.000007403 0.000041494 17 1 0.000008547 -0.000020835 0.000000916 18 1 0.000080724 -0.000217199 -0.000003097 19 1 -0.000052455 0.000050716 -0.000188979 20 1 0.000079475 0.000129829 0.000304616 21 1 0.000538662 0.001407573 -0.002056279 ------------------------------------------------------------------- Cartesian Forces: Max 0.004204690 RMS 0.001061070 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 47 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.8989225847 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= -0.000011 0.000039 0.000056 Rot= 1.000000 -0.000001 -0.000012 0.000001 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) = -626.034796557 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.52742125D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.47D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.89D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.36D-02 2.40D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.18D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.88D-07 4.54D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.44D-10 1.71D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.29D-13 4.89D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.29D-16 1.81D-09. InvSVY: IOpt=1 It= 1 EMax= 3.56D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.56 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. ********************************************************************** Alpha occ. eigenvalues -- -66.10934 -24.64789 -10.17216 -10.17139 -10.16598 Alpha occ. eigenvalues -- -10.16090 -10.15333 -10.15260 -5.27935 -3.64013 Alpha occ. eigenvalues -- -3.63666 -3.63593 -1.16479 -0.80768 -0.76043 Alpha occ. eigenvalues -- -0.71189 -0.65198 -0.62020 -0.56967 -0.51456 Alpha occ. eigenvalues -- -0.47220 -0.46731 -0.44920 -0.44089 -0.43042 Alpha occ. eigenvalues -- -0.41315 -0.40906 -0.39091 -0.37082 -0.36562 Alpha occ. eigenvalues -- -0.35560 -0.35477 -0.34013 -0.33041 -0.28832 Alpha occ. eigenvalues -- -0.28375 Alpha virt. eigenvalues -- -0.00752 0.00507 0.01393 0.01884 0.03321 Alpha virt. eigenvalues -- 0.03653 0.04069 0.05088 0.05542 0.05892 Alpha virt. eigenvalues -- 0.06267 0.07212 0.08212 0.08560 0.08829 Alpha virt. eigenvalues -- 0.09905 0.10340 0.10759 0.11359 0.11570 Alpha virt. eigenvalues -- 0.11921 0.12470 0.12812 0.13467 0.14415 Alpha virt. eigenvalues -- 0.14670 0.15215 0.15682 0.16226 0.16384 Alpha virt. eigenvalues -- 0.17193 0.18172 0.20089 0.20545 0.20790 Alpha virt. eigenvalues -- 0.21146 0.22818 0.22937 0.24331 0.24942 Alpha virt. eigenvalues -- 0.25708 0.26256 0.26761 0.28068 0.29480 Alpha virt. eigenvalues -- 0.30314 0.30482 0.30932 0.32896 0.33456 Alpha virt. eigenvalues -- 0.33952 0.35526 0.36183 0.36937 0.37656 Alpha virt. eigenvalues -- 0.39801 0.41181 0.42057 0.42243 0.43494 Alpha virt. eigenvalues -- 0.44421 0.46200 0.46711 0.47210 0.48897 Alpha virt. eigenvalues -- 0.51203 0.51347 0.52124 0.54712 0.55175 Alpha virt. eigenvalues -- 0.55711 0.57291 0.58153 0.60225 0.60982 Alpha virt. eigenvalues -- 0.62157 0.62990 0.63637 0.63887 0.65044 Alpha virt. eigenvalues -- 0.66303 0.67079 0.67305 0.70558 0.70754 Alpha virt. eigenvalues -- 0.71741 0.72358 0.73409 0.74186 0.75067 Alpha virt. eigenvalues -- 0.75407 0.76369 0.77429 0.80268 0.80926 Alpha virt. eigenvalues -- 0.83215 0.85845 0.86579 0.88230 0.89261 Alpha virt. eigenvalues -- 0.92249 0.94063 0.95536 0.97464 0.98414 Alpha virt. eigenvalues -- 1.04011 1.05331 1.06663 1.08540 1.09034 Alpha virt. eigenvalues -- 1.13110 1.14717 1.15532 1.18236 1.18951 Alpha virt. eigenvalues -- 1.23313 1.23898 1.25455 1.27073 1.28426 Alpha virt. eigenvalues -- 1.29366 1.31071 1.32952 1.35485 1.36867 Alpha virt. eigenvalues -- 1.38133 1.38580 1.39951 1.43569 1.44074 Alpha virt. eigenvalues -- 1.46128 1.47692 1.48670 1.51030 1.52487 Alpha virt. eigenvalues -- 1.57086 1.65102 1.68200 1.69402 1.72957 Alpha virt. eigenvalues -- 1.73777 1.77976 1.79982 1.80496 1.82374 Alpha virt. eigenvalues -- 1.84231 1.86617 1.87208 1.88298 1.89867 Alpha virt. eigenvalues -- 1.91636 1.93565 1.97982 1.99864 2.02104 Alpha virt. eigenvalues -- 2.02852 2.07547 2.09089 2.11936 2.14042 Alpha virt. eigenvalues -- 2.16070 2.17996 2.19688 2.21550 2.22764 Alpha virt. eigenvalues -- 2.23572 2.25705 2.27027 2.28395 2.30522 Alpha virt. eigenvalues -- 2.32539 2.33587 2.34778 2.37532 2.38473 Alpha virt. eigenvalues -- 2.39858 2.42237 2.43585 2.46464 2.47253 Alpha virt. eigenvalues -- 2.51666 2.56356 2.57137 2.60795 2.64458 Alpha virt. eigenvalues -- 2.70411 2.73799 2.75517 2.76786 2.78136 Alpha virt. eigenvalues -- 2.80010 2.80905 2.81525 2.83469 2.84832 Alpha virt. eigenvalues -- 2.87114 2.90045 2.91175 2.98195 3.03596 Alpha virt. eigenvalues -- 3.12014 3.20582 3.21838 3.23701 3.26776 Alpha virt. eigenvalues -- 3.27648 3.28668 3.29456 3.32914 3.35889 Alpha virt. eigenvalues -- 3.40609 3.41901 3.44000 3.44803 3.47408 Alpha virt. eigenvalues -- 3.49567 3.51106 3.52589 3.54816 3.55389 Alpha virt. eigenvalues -- 3.55956 3.58784 3.60669 3.60859 3.63604 Alpha virt. eigenvalues -- 3.65355 3.65871 3.69955 3.72949 3.73978 Alpha virt. eigenvalues -- 3.80101 3.81729 3.85836 3.90899 3.93729 Alpha virt. eigenvalues -- 4.18395 4.19771 4.20882 4.23247 4.23777 Alpha virt. eigenvalues -- 4.27242 4.31090 4.39481 4.41491 4.42241 Alpha virt. eigenvalues -- 4.46344 5.97225 6.40388 6.43804 6.49432 Alpha virt. eigenvalues -- 9.10150 9.10294 9.23265 9.27064 9.46464 Alpha virt. eigenvalues -- 11.54714 11.66556 11.74039 23.84991 23.89493 Alpha virt. eigenvalues -- 23.96369 23.99272 24.01491 24.04067 66.89342 Alpha virt. eigenvalues -- 141.47462 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.767202 0.237482 0.013964 -0.051820 0.037049 -0.024341 2 Si 0.237482 11.529524 0.297666 -0.063537 -0.042094 0.001805 3 C 0.013964 0.297666 5.729170 0.093704 -0.066734 0.012166 4 C -0.051820 -0.063537 0.093704 5.298780 0.122328 -0.032629 5 C 0.037049 -0.042094 -0.066734 0.122328 5.395016 0.398393 6 H -0.024341 0.001805 0.012166 -0.032629 0.398393 0.608747 7 H -0.082484 0.018673 -0.009732 -0.050523 0.464415 -0.039973 8 H -0.008425 0.014416 -0.069840 0.453191 -0.054079 -0.008763 9 H 0.018781 0.003545 -0.018719 0.396944 -0.042610 -0.000703 10 H -0.015232 -0.006496 0.400835 -0.056232 0.020119 -0.000145 11 H 0.000871 -0.034279 0.383637 -0.018202 0.013732 -0.000188 12 F 0.049366 0.290401 0.017273 -0.008146 -0.025445 -0.000069 13 C -0.029521 0.267965 -0.077551 0.071050 -0.017442 -0.000997 14 C 0.043082 -0.112781 -0.003688 0.004180 -0.016946 -0.000150 15 H -0.001448 -0.002849 -0.000621 -0.000456 -0.000467 0.000001 16 H 0.000499 0.007076 0.000729 0.000305 -0.000077 -0.000000 17 H -0.005039 0.000102 -0.002003 -0.000487 0.001971 0.000007 18 H -0.000517 -0.031439 -0.010930 0.001044 0.001522 0.000008 19 H -0.000894 0.001283 0.007505 -0.006323 -0.001754 0.000031 20 H 0.396435 -0.029270 -0.001232 0.014077 -0.015850 -0.001325 21 H 0.373405 -0.010511 -0.014362 0.013437 -0.035534 -0.012372 7 8 9 10 11 12 1 C -0.082484 -0.008425 0.018781 -0.015232 0.000871 0.049366 2 Si 0.018673 0.014416 0.003545 -0.006496 -0.034279 0.290401 3 C -0.009732 -0.069840 -0.018719 0.400835 0.383637 0.017273 4 C -0.050523 0.453191 0.396944 -0.056232 -0.018202 -0.008146 5 C 0.464415 -0.054079 -0.042610 0.020119 0.013732 -0.025445 6 H -0.039973 -0.008763 -0.000703 -0.000145 -0.000188 -0.000069 7 H 0.588371 0.007962 -0.007840 0.000815 -0.000242 -0.000640 8 H 0.007962 0.604498 -0.040542 0.007624 -0.010791 -0.000155 9 H -0.007840 -0.040542 0.604660 -0.011535 -0.000672 -0.000045 10 H 0.000815 0.007624 -0.011535 0.562940 -0.030098 -0.001548 11 H -0.000242 -0.010791 -0.000672 -0.030098 0.575159 0.000669 12 F -0.000640 -0.000155 -0.000045 -0.001548 0.000669 9.253177 13 C 0.000827 -0.001134 -0.001448 -0.001256 0.001493 -0.023460 14 C -0.000703 -0.000132 0.000349 -0.001715 0.002812 -0.020213 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003299 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000234 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000509 18 H 0.000003 0.000057 -0.000001 0.000028 0.001409 -0.003722 19 H 0.000000 0.000169 0.000022 0.000037 0.000432 0.002365 20 H -0.008456 -0.000141 -0.000176 0.000019 0.000007 -0.002605 21 H 0.007491 0.001034 -0.000137 -0.000136 -0.000175 0.000639 13 14 15 16 17 18 1 C -0.029521 0.043082 -0.001448 0.000499 -0.005039 -0.000517 2 Si 0.267965 -0.112781 -0.002849 0.007076 0.000102 -0.031439 3 C -0.077551 -0.003688 -0.000621 0.000729 -0.002003 -0.010930 4 C 0.071050 0.004180 -0.000456 0.000305 -0.000487 0.001044 5 C -0.017442 -0.016946 -0.000467 -0.000077 0.001971 0.001522 6 H -0.000997 -0.000150 0.000001 -0.000000 0.000007 0.000008 7 H 0.000827 -0.000703 0.000003 -0.000000 0.000006 0.000003 8 H -0.001134 -0.000132 0.000003 -0.000001 0.000010 0.000057 9 H -0.001448 0.000349 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001256 -0.001715 0.000006 0.000004 0.000001 0.000028 11 H 0.001493 0.002812 0.000005 -0.000015 0.000015 0.001409 12 F -0.023460 -0.020213 0.003299 -0.000234 -0.000509 -0.003722 13 C 5.538095 0.072691 -0.069323 -0.028770 -0.045765 0.413365 14 C 0.072691 5.339637 0.444950 0.396276 0.415641 -0.026755 15 H -0.069323 0.444950 0.547974 -0.031155 -0.031762 -0.005096 16 H -0.028770 0.396276 -0.031155 0.586887 -0.032751 -0.007439 17 H -0.045765 0.415641 -0.031762 -0.032751 0.577108 0.007487 18 H 0.413365 -0.026755 -0.005096 -0.007439 0.007487 0.572250 19 H 0.377897 -0.039656 0.007423 -0.007824 -0.005885 -0.035198 20 H -0.004212 0.002008 0.000072 0.000009 -0.000204 -0.000100 21 H 0.009857 -0.002974 0.000087 -0.000100 0.000597 -0.000045 19 20 21 1 C -0.000894 0.396435 0.373405 2 Si 0.001283 -0.029270 -0.010511 3 C 0.007505 -0.001232 -0.014362 4 C -0.006323 0.014077 0.013437 5 C -0.001754 -0.015850 -0.035534 6 H 0.000031 -0.001325 -0.012372 7 H 0.000000 -0.008456 0.007491 8 H 0.000169 -0.000141 0.001034 9 H 0.000022 -0.000176 -0.000137 10 H 0.000037 0.000019 -0.000136 11 H 0.000432 0.000007 -0.000175 12 F 0.002365 -0.002605 0.000639 13 C 0.377897 -0.004212 0.009857 14 C -0.039656 0.002008 -0.002974 15 H 0.007423 0.000072 0.000087 16 H -0.007824 0.000009 -0.000100 17 H -0.005885 -0.000204 0.000597 18 H -0.035198 -0.000100 -0.000045 19 H 0.579637 0.000101 -0.000077 20 H 0.000101 0.560802 -0.031670 21 H -0.000077 -0.031670 0.578285 Mulliken charges: 1 1 C -0.718418 2 Si 1.663317 3 C -0.681240 4 C -0.180683 5 C -0.135514 6 H 0.100497 7 H 0.112025 8 H 0.105037 9 H 0.100126 10 H 0.131963 11 H 0.114421 12 F -0.530397 13 C -0.452361 14 C -0.495914 15 H 0.139351 16 H 0.116582 17 H 0.121460 18 H 0.124067 19 H 0.120707 20 H 0.121712 21 H 0.123260 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473446 2 Si 1.663317 3 C -0.434856 4 C 0.024481 5 C 0.077008 12 F -0.530397 13 C -0.207587 14 C -0.118520 APT charges: 1 1 C -0.293593 2 Si 1.581065 3 C -0.290769 4 C 0.112114 5 C 0.124527 6 H -0.060817 7 H -0.041699 8 H -0.044002 9 H -0.053307 10 H -0.019670 11 H -0.003071 12 F -0.695584 13 C -0.276551 14 C 0.091000 15 H -0.007617 16 H -0.046691 17 H -0.015134 18 H -0.026152 19 H -0.013915 20 H -0.008611 21 H -0.011522 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313726 2 Si 1.581065 3 C -0.313510 4 C 0.014805 5 C 0.022011 12 F -0.695584 13 C -0.316618 14 C 0.021558 Electronic spatial extent (au): = 1312.8658 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3860 Y= 0.5009 Z= -1.7732 Tot= 1.8826 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2833 YY= -57.9259 ZZ= -60.6591 XY= 0.3582 XZ= -1.9208 YZ= 1.3229 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3395 YY= 0.6969 ZZ= -2.0363 XY= 0.3582 XZ= -1.9208 YZ= 1.3229 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1397 YYY= -6.5349 ZZZ= 4.9461 XYY= 2.1434 XXY= -3.3272 XXZ= 4.3558 XZZ= -1.2355 YZZ= 2.0374 YYZ= 3.0801 XYZ= 2.4148 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.5780 YYYY= -363.6408 ZZZZ= -289.0400 XXXY= -7.1468 XXXZ= 4.3105 YYYX= -6.2268 YYYZ= -8.9141 ZZZX= 2.4363 ZZZY= -3.1309 XXYY= -256.3253 XXZZ= -242.0951 YYZZ= -107.2026 XXYZ= -5.0859 YYXZ= 1.7410 ZZXY= 1.4242 N-N= 4.848989225847D+02 E-N=-2.446137030340D+03 KE= 6.240273165477D+02 Exact polarizability: 108.102 0.733 88.594 -0.693 2.779 80.995 Approx polarizability: 132.876 -0.490 124.900 -0.261 0.395 122.289 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000572784 0.001503803 -0.001676600 2 14 0.000019706 -0.000065379 -0.000026574 3 6 0.000107197 0.000020426 -0.000275985 4 6 0.001448645 0.000108706 0.001702878 5 6 -0.002611182 0.000564912 0.003235605 6 1 0.001359083 -0.001801200 0.000777966 7 1 0.001236832 0.001267545 -0.004029070 8 1 0.000332205 0.000636343 -0.001831734 9 1 -0.001765424 -0.000743105 0.000146028 10 1 -0.000073785 -0.000115414 0.000152409 11 1 -0.000018588 0.000104105 0.000118212 12 9 0.000001619 0.000008078 -0.000007224 13 6 0.000023180 -0.000154940 -0.000181699 14 6 -0.000045985 -0.000010590 0.000025480 15 1 0.000003074 -0.000004199 0.000014623 16 1 0.000053343 -0.000005535 -0.000040604 17 1 -0.000009068 0.000021907 0.000000461 18 1 -0.000079908 0.000217928 0.000002696 19 1 0.000052732 -0.000049105 0.000188784 20 1 -0.000080440 -0.000130408 -0.000303216 21 1 -0.000526021 -0.001373879 0.002007563 ------------------------------------------------------------------- Cartesian Forces: Max 0.004029070 RMS 0.001033377 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 47 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9103465686 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= 0.000055 0.000038 -0.000071 Rot= 1.000000 0.000018 0.000003 0.000005 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) = -626.034796499 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.50801378D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.47D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.90D+00 2.44D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.36D-02 2.39D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.15D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.85D-07 4.54D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.40D-10 1.72D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.26D-13 4.89D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.24D-16 1.87D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.53 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. ********************************************************************** Alpha occ. eigenvalues -- -66.10932 -24.64788 -10.17207 -10.17043 -10.16590 Alpha occ. eigenvalues -- -10.16090 -10.15393 -10.15260 -5.27933 -3.64011 Alpha occ. eigenvalues -- -3.63664 -3.63591 -1.16479 -0.80776 -0.76040 Alpha occ. eigenvalues -- -0.71177 -0.65193 -0.62016 -0.57007 -0.51449 Alpha occ. eigenvalues -- -0.47197 -0.46765 -0.44921 -0.44091 -0.43025 Alpha occ. eigenvalues -- -0.41325 -0.40902 -0.39085 -0.37082 -0.36550 Alpha occ. eigenvalues -- -0.35562 -0.35472 -0.34006 -0.33070 -0.28833 Alpha occ. eigenvalues -- -0.28375 Alpha virt. eigenvalues -- -0.00753 0.00510 0.01393 0.01890 0.03314 Alpha virt. eigenvalues -- 0.03657 0.04072 0.05092 0.05541 0.05898 Alpha virt. eigenvalues -- 0.06265 0.07213 0.08213 0.08556 0.08832 Alpha virt. eigenvalues -- 0.09906 0.10336 0.10762 0.11364 0.11568 Alpha virt. eigenvalues -- 0.11921 0.12463 0.12823 0.13469 0.14442 Alpha virt. eigenvalues -- 0.14668 0.15209 0.15688 0.16232 0.16398 Alpha virt. eigenvalues -- 0.17192 0.18162 0.20067 0.20545 0.20818 Alpha virt. eigenvalues -- 0.21123 0.22873 0.22938 0.24370 0.24925 Alpha virt. eigenvalues -- 0.25694 0.26226 0.26761 0.28053 0.29537 Alpha virt. eigenvalues -- 0.30329 0.30481 0.30922 0.32892 0.33438 Alpha virt. eigenvalues -- 0.33983 0.35532 0.36174 0.36939 0.37663 Alpha virt. eigenvalues -- 0.39804 0.41177 0.42060 0.42233 0.43496 Alpha virt. eigenvalues -- 0.44425 0.46208 0.46701 0.47210 0.48907 Alpha virt. eigenvalues -- 0.51207 0.51345 0.52128 0.54718 0.55181 Alpha virt. eigenvalues -- 0.55730 0.57301 0.58149 0.60232 0.61000 Alpha virt. eigenvalues -- 0.62150 0.62991 0.63650 0.63861 0.65079 Alpha virt. eigenvalues -- 0.66308 0.67061 0.67327 0.70536 0.70726 Alpha virt. eigenvalues -- 0.71959 0.72290 0.73396 0.74190 0.75162 Alpha virt. eigenvalues -- 0.75348 0.76327 0.77445 0.80258 0.80934 Alpha virt. eigenvalues -- 0.83230 0.85839 0.86592 0.88224 0.89278 Alpha virt. eigenvalues -- 0.92249 0.94071 0.95529 0.97461 0.98409 Alpha virt. eigenvalues -- 1.04017 1.05349 1.06661 1.08580 1.09040 Alpha virt. eigenvalues -- 1.13101 1.14718 1.15527 1.18238 1.18929 Alpha virt. eigenvalues -- 1.23319 1.23886 1.25452 1.27061 1.28459 Alpha virt. eigenvalues -- 1.29368 1.31070 1.32931 1.35485 1.36890 Alpha virt. eigenvalues -- 1.38131 1.38577 1.39958 1.43550 1.44099 Alpha virt. eigenvalues -- 1.46133 1.47686 1.48672 1.51035 1.52508 Alpha virt. eigenvalues -- 1.57136 1.65085 1.68115 1.69499 1.72960 Alpha virt. eigenvalues -- 1.73793 1.77893 1.79978 1.80552 1.82407 Alpha virt. eigenvalues -- 1.84211 1.86626 1.87179 1.88404 1.89894 Alpha virt. eigenvalues -- 1.91642 1.93552 1.97971 1.99874 2.02064 Alpha virt. eigenvalues -- 2.02833 2.07599 2.09255 2.11993 2.14034 Alpha virt. eigenvalues -- 2.16040 2.17953 2.19634 2.21408 2.22863 Alpha virt. eigenvalues -- 2.23629 2.25715 2.27198 2.28455 2.30761 Alpha virt. eigenvalues -- 2.32532 2.33561 2.35054 2.37460 2.38341 Alpha virt. eigenvalues -- 2.39546 2.42720 2.43618 2.46489 2.47259 Alpha virt. eigenvalues -- 2.51702 2.56283 2.57182 2.60916 2.64473 Alpha virt. eigenvalues -- 2.70410 2.73805 2.75543 2.76763 2.78083 Alpha virt. eigenvalues -- 2.80005 2.80937 2.81558 2.83488 2.84836 Alpha virt. eigenvalues -- 2.87102 2.90089 2.91202 2.98179 3.03572 Alpha virt. eigenvalues -- 3.12038 3.20650 3.21841 3.23698 3.26757 Alpha virt. eigenvalues -- 3.27621 3.28675 3.29475 3.32905 3.35971 Alpha virt. eigenvalues -- 3.40556 3.41821 3.44013 3.44720 3.47500 Alpha virt. eigenvalues -- 3.49584 3.51056 3.52601 3.54684 3.55539 Alpha virt. eigenvalues -- 3.55898 3.58803 3.60689 3.60844 3.63581 Alpha virt. eigenvalues -- 3.65348 3.65819 3.69913 3.72967 3.74045 Alpha virt. eigenvalues -- 3.80124 3.81725 3.85867 3.90785 3.93735 Alpha virt. eigenvalues -- 4.18663 4.19603 4.20875 4.23215 4.23811 Alpha virt. eigenvalues -- 4.27526 4.31147 4.39622 4.41633 4.42295 Alpha virt. eigenvalues -- 4.46290 5.97224 6.40387 6.43806 6.49431 Alpha virt. eigenvalues -- 9.10150 9.10295 9.23259 9.27067 9.46464 Alpha virt. eigenvalues -- 11.54720 11.66561 11.74044 23.85124 23.89478 Alpha virt. eigenvalues -- 23.96378 23.99268 24.01469 24.04237 66.89341 Alpha virt. eigenvalues -- 141.47462 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.770409 0.236902 0.013750 -0.052845 0.040415 -0.023866 2 Si 0.236902 11.529213 0.297943 -0.063684 -0.042185 0.001605 3 C 0.013750 0.297943 5.729657 0.092872 -0.067112 0.012109 4 C -0.052845 -0.063684 0.092872 5.300914 0.126149 -0.032200 5 C 0.040415 -0.042185 -0.067112 0.126149 5.379963 0.399190 6 H -0.023866 0.001605 0.012109 -0.032200 0.399190 0.608326 7 H -0.081762 0.018660 -0.009871 -0.049385 0.464142 -0.040513 8 H -0.008341 0.014321 -0.070079 0.453390 -0.054396 -0.008775 9 H 0.018798 0.003706 -0.018943 0.396205 -0.042573 -0.000698 10 H -0.015302 -0.006589 0.400799 -0.056272 0.020257 -0.000148 11 H 0.000961 -0.034195 0.383712 -0.018197 0.013526 -0.000184 12 F 0.049513 0.290293 0.017216 -0.008109 -0.025509 -0.000071 13 C -0.029758 0.267690 -0.077542 0.071010 -0.017069 -0.000996 14 C 0.042843 -0.112349 -0.003745 0.004082 -0.016661 -0.000146 15 H -0.001441 -0.002855 -0.000619 -0.000458 -0.000469 0.000001 16 H 0.000504 0.007056 0.000728 0.000308 -0.000077 -0.000000 17 H -0.005060 0.000120 -0.002001 -0.000491 0.001963 0.000007 18 H -0.000535 -0.031434 -0.010936 0.001044 0.001535 0.000008 19 H -0.000821 0.001248 0.007513 -0.006324 -0.001816 0.000032 20 H 0.395762 -0.029436 -0.001217 0.014110 -0.015679 -0.001322 21 H 0.373288 -0.010634 -0.014299 0.013386 -0.035869 -0.012386 7 8 9 10 11 12 1 C -0.081762 -0.008341 0.018798 -0.015302 0.000961 0.049513 2 Si 0.018660 0.014321 0.003706 -0.006589 -0.034195 0.290293 3 C -0.009871 -0.070079 -0.018943 0.400799 0.383712 0.017216 4 C -0.049385 0.453390 0.396205 -0.056272 -0.018197 -0.008109 5 C 0.464142 -0.054396 -0.042573 0.020257 0.013526 -0.025509 6 H -0.040513 -0.008775 -0.000698 -0.000148 -0.000184 -0.000071 7 H 0.587925 0.007967 -0.007829 0.000815 -0.000246 -0.000645 8 H 0.007967 0.604495 -0.040294 0.007614 -0.010803 -0.000154 9 H -0.007829 -0.040294 0.605100 -0.011546 -0.000671 -0.000046 10 H 0.000815 0.007614 -0.011546 0.563065 -0.030096 -0.001542 11 H -0.000246 -0.010803 -0.000671 -0.030096 0.575081 0.000670 12 F -0.000645 -0.000154 -0.000046 -0.001542 0.000670 9.253242 13 C 0.000854 -0.001126 -0.001459 -0.001250 0.001484 -0.023545 14 C -0.000697 -0.000122 0.000348 -0.001717 0.002824 -0.020145 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003298 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000234 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000508 18 H 0.000003 0.000057 -0.000001 0.000028 0.001407 -0.003718 19 H 0.000000 0.000170 0.000022 0.000037 0.000433 0.002366 20 H -0.008433 -0.000138 -0.000179 0.000018 0.000007 -0.002588 21 H 0.007500 0.001027 -0.000132 -0.000135 -0.000176 0.000646 13 14 15 16 17 18 1 C -0.029758 0.042843 -0.001441 0.000504 -0.005060 -0.000535 2 Si 0.267690 -0.112349 -0.002855 0.007056 0.000120 -0.031434 3 C -0.077542 -0.003745 -0.000619 0.000728 -0.002001 -0.010936 4 C 0.071010 0.004082 -0.000458 0.000308 -0.000491 0.001044 5 C -0.017069 -0.016661 -0.000469 -0.000077 0.001963 0.001535 6 H -0.000996 -0.000146 0.000001 -0.000000 0.000007 0.000008 7 H 0.000854 -0.000697 0.000003 -0.000000 0.000006 0.000003 8 H -0.001126 -0.000122 0.000003 -0.000001 0.000010 0.000057 9 H -0.001459 0.000348 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001250 -0.001717 0.000006 0.000004 0.000001 0.000028 11 H 0.001484 0.002824 0.000005 -0.000015 0.000015 0.001407 12 F -0.023545 -0.020145 0.003298 -0.000234 -0.000508 -0.003718 13 C 5.538689 0.072759 -0.069327 -0.028750 -0.045779 0.413330 14 C 0.072759 5.338845 0.444976 0.396289 0.415704 -0.026778 15 H -0.069327 0.444976 0.548006 -0.031161 -0.031764 -0.005095 16 H -0.028750 0.396289 -0.031161 0.586903 -0.032755 -0.007442 17 H -0.045779 0.415704 -0.031764 -0.032755 0.577033 0.007486 18 H 0.413330 -0.026778 -0.005095 -0.007442 0.007486 0.572329 19 H 0.377816 -0.039563 0.007422 -0.007825 -0.005884 -0.035192 20 H -0.004193 0.001985 0.000072 0.000009 -0.000203 -0.000100 21 H 0.009810 -0.002942 0.000086 -0.000100 0.000599 -0.000043 19 20 21 1 C -0.000821 0.395762 0.373288 2 Si 0.001248 -0.029436 -0.010634 3 C 0.007513 -0.001217 -0.014299 4 C -0.006324 0.014110 0.013386 5 C -0.001816 -0.015679 -0.035869 6 H 0.000032 -0.001322 -0.012386 7 H 0.000000 -0.008433 0.007500 8 H 0.000170 -0.000138 0.001027 9 H 0.000022 -0.000179 -0.000132 10 H 0.000037 0.000018 -0.000135 11 H 0.000433 0.000007 -0.000176 12 F 0.002366 -0.002588 0.000646 13 C 0.377816 -0.004193 0.009810 14 C -0.039563 0.001985 -0.002942 15 H 0.007422 0.000072 0.000086 16 H -0.007825 0.000009 -0.000100 17 H -0.005884 -0.000203 0.000599 18 H -0.035192 -0.000100 -0.000043 19 H 0.579591 0.000100 -0.000085 20 H 0.000100 0.560973 -0.031441 21 H -0.000085 -0.031441 0.578434 Mulliken charges: 1 1 C -0.723413 2 Si 1.664605 3 C -0.679936 4 C -0.185508 5 C -0.127725 6 H 0.100028 7 H 0.111503 8 H 0.105175 9 H 0.100192 10 H 0.131951 11 H 0.114457 12 F -0.530429 13 C -0.452647 14 C -0.495792 15 H 0.139310 16 H 0.116562 17 H 0.121502 18 H 0.124046 19 H 0.120760 20 H 0.121894 21 H 0.123465 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.478054 2 Si 1.664605 3 C -0.433528 4 C 0.019860 5 C 0.083805 12 F -0.530429 13 C -0.207841 14 C -0.118418 APT charges: 1 1 C -0.290589 2 Si 1.581229 3 C -0.291268 4 C 0.116141 5 C 0.117038 6 H -0.058180 7 H -0.039215 8 H -0.044846 9 H -0.054879 10 H -0.019783 11 H -0.002836 12 F -0.695778 13 C -0.276365 14 C 0.090840 15 H -0.007603 16 H -0.046649 17 H -0.015082 18 H -0.026181 19 H -0.013907 20 H -0.009557 21 H -0.012530 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.312676 2 Si 1.581229 3 C -0.313887 4 C 0.016416 5 C 0.019643 12 F -0.695778 13 C -0.316452 14 C 0.021506 Electronic spatial extent (au): = 1312.8030 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3935 Y= 0.5034 Z= -1.7621 Tot= 1.8743 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2595 YY= -57.9261 ZZ= -60.6592 XY= 0.3339 XZ= -1.9536 YZ= 1.3295 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3555 YY= 0.6888 ZZ= -2.0443 XY= 0.3339 XZ= -1.9536 YZ= 1.3295 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0071 YYY= -6.5304 ZZZ= 5.0202 XYY= 2.0977 XXY= -3.2335 XXZ= 4.4702 XZZ= -1.2460 YZZ= 2.0584 YYZ= 3.1105 XYZ= 2.3965 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.0187 YYYY= -363.6920 ZZZZ= -289.0631 XXXY= -7.5741 XXXZ= 3.8748 YYYX= -6.4427 YYYZ= -8.8844 ZZZX= 2.2393 ZZZY= -3.1158 XXYY= -256.1891 XXZZ= -242.0793 YYZZ= -107.1775 XXYZ= -5.0378 YYXZ= 1.6472 ZZXY= 1.3318 N-N= 4.849103465686D+02 E-N=-2.446164176483D+03 KE= 6.240313930165D+02 Exact polarizability: 108.056 0.851 88.576 -0.632 2.787 80.965 Approx polarizability: 132.844 -0.351 124.858 -0.227 0.424 122.249 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001470132 0.003772791 -0.002444408 2 14 0.000059700 -0.000032527 -0.000071989 3 6 -0.000029472 0.000050564 0.000064800 4 6 -0.000499336 -0.000194099 -0.000092507 5 6 0.001790841 -0.001351033 -0.000759216 6 1 -0.001399850 0.001841378 -0.000716681 7 1 -0.000424867 -0.000485152 0.001450845 8 1 -0.000031714 -0.000039535 0.000127713 9 1 0.000534653 0.000223083 -0.000029894 10 1 0.000005768 0.000006724 -0.000009201 11 1 0.000016018 -0.000041854 -0.000054558 12 9 -0.000002406 0.000001791 0.000003545 13 6 0.000091762 -0.000363627 -0.000187706 14 6 -0.000097661 -0.000075346 0.000017677 15 1 0.000020923 -0.000020855 0.000074738 16 1 0.000119284 -0.000015248 -0.000091801 17 1 -0.000041022 0.000110847 -0.000000200 18 1 -0.000154180 0.000432898 0.000007620 19 1 0.000054619 -0.000054308 0.000198016 20 1 -0.000380666 -0.000969449 -0.001636745 21 1 -0.001102526 -0.002797044 0.004149952 ------------------------------------------------------------------- Cartesian Forces: Max 0.004149952 RMS 0.001035507 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 48 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9675320200 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= -0.000055 -0.000038 0.000071 Rot= 1.000000 -0.000018 -0.000003 -0.000005 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) = -626.034795199 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.52487017D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.48D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.87D+00 2.42D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.38D-02 2.40D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.22D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.89D-07 4.59D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.45D-10 1.68D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.29D-13 4.95D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.33D-16 1.80D-09. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.46 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. ********************************************************************** Alpha occ. eigenvalues -- -66.10929 -24.64786 -10.17189 -10.17154 -10.16606 Alpha occ. eigenvalues -- -10.16073 -10.15261 -10.15166 -5.27930 -3.64008 Alpha occ. eigenvalues -- -3.63660 -3.63588 -1.16476 -0.80772 -0.76047 Alpha occ. eigenvalues -- -0.71231 -0.65227 -0.62037 -0.57007 -0.51471 Alpha occ. eigenvalues -- -0.47217 -0.46738 -0.44927 -0.44089 -0.43081 Alpha occ. eigenvalues -- -0.41335 -0.40906 -0.39089 -0.37120 -0.36578 Alpha occ. eigenvalues -- -0.35565 -0.35473 -0.34011 -0.33067 -0.28823 Alpha occ. eigenvalues -- -0.28369 Alpha virt. eigenvalues -- -0.00745 0.00508 0.01400 0.01890 0.03336 Alpha virt. eigenvalues -- 0.03657 0.04072 0.05095 0.05554 0.05891 Alpha virt. eigenvalues -- 0.06266 0.07222 0.08216 0.08570 0.08833 Alpha virt. eigenvalues -- 0.09917 0.10356 0.10760 0.11361 0.11571 Alpha virt. eigenvalues -- 0.11926 0.12474 0.12823 0.13475 0.14433 Alpha virt. eigenvalues -- 0.14675 0.15271 0.15684 0.16231 0.16390 Alpha virt. eigenvalues -- 0.17203 0.18173 0.20093 0.20549 0.20793 Alpha virt. eigenvalues -- 0.21198 0.22837 0.22945 0.24332 0.24936 Alpha virt. eigenvalues -- 0.25723 0.26296 0.26758 0.28110 0.29511 Alpha virt. eigenvalues -- 0.30314 0.30550 0.30934 0.32906 0.33469 Alpha virt. eigenvalues -- 0.33954 0.35521 0.36210 0.36945 0.37653 Alpha virt. eigenvalues -- 0.39789 0.41177 0.42062 0.42236 0.43506 Alpha virt. eigenvalues -- 0.44426 0.46169 0.46719 0.47221 0.48898 Alpha virt. eigenvalues -- 0.51198 0.51346 0.52135 0.54722 0.55197 Alpha virt. eigenvalues -- 0.55720 0.57290 0.58153 0.60247 0.60982 Alpha virt. eigenvalues -- 0.62155 0.63002 0.63693 0.63876 0.65069 Alpha virt. eigenvalues -- 0.66380 0.67095 0.67314 0.70556 0.70954 Alpha virt. eigenvalues -- 0.71849 0.72305 0.73435 0.74291 0.75074 Alpha virt. eigenvalues -- 0.75541 0.76511 0.77448 0.80270 0.80931 Alpha virt. eigenvalues -- 0.83212 0.85847 0.86582 0.88234 0.89268 Alpha virt. eigenvalues -- 0.92233 0.94073 0.95540 0.97470 0.98439 Alpha virt. eigenvalues -- 1.04002 1.05330 1.06672 1.08548 1.09041 Alpha virt. eigenvalues -- 1.13147 1.14720 1.15527 1.18217 1.18970 Alpha virt. eigenvalues -- 1.23317 1.23897 1.25442 1.27061 1.28423 Alpha virt. eigenvalues -- 1.29368 1.31083 1.32963 1.35467 1.36862 Alpha virt. eigenvalues -- 1.38147 1.38573 1.39956 1.43562 1.44066 Alpha virt. eigenvalues -- 1.46133 1.47683 1.48683 1.51035 1.52508 Alpha virt. eigenvalues -- 1.57113 1.65135 1.68455 1.69480 1.72967 Alpha virt. eigenvalues -- 1.73771 1.78010 1.80064 1.80531 1.82444 Alpha virt. eigenvalues -- 1.84374 1.86745 1.87389 1.88341 1.89857 Alpha virt. eigenvalues -- 1.91724 1.93573 1.98076 1.99893 2.02070 Alpha virt. eigenvalues -- 2.02982 2.07604 2.09157 2.12003 2.14128 Alpha virt. eigenvalues -- 2.16249 2.18250 2.19739 2.21661 2.22846 Alpha virt. eigenvalues -- 2.23755 2.25795 2.27074 2.28693 2.30644 Alpha virt. eigenvalues -- 2.32630 2.33720 2.34950 2.37630 2.38979 Alpha virt. eigenvalues -- 2.39676 2.42740 2.43786 2.46531 2.47348 Alpha virt. eigenvalues -- 2.51926 2.56545 2.57227 2.60889 2.64465 Alpha virt. eigenvalues -- 2.70417 2.73777 2.75545 2.76787 2.78129 Alpha virt. eigenvalues -- 2.80019 2.80957 2.81524 2.83472 2.84824 Alpha virt. eigenvalues -- 2.87123 2.90147 2.91219 2.98259 3.03629 Alpha virt. eigenvalues -- 3.12023 3.20636 3.21778 3.23716 3.26805 Alpha virt. eigenvalues -- 3.27650 3.28663 3.29445 3.32923 3.35972 Alpha virt. eigenvalues -- 3.40626 3.41948 3.44026 3.44739 3.47317 Alpha virt. eigenvalues -- 3.49547 3.51100 3.52603 3.54757 3.55419 Alpha virt. eigenvalues -- 3.55931 3.58748 3.60670 3.60862 3.63627 Alpha virt. eigenvalues -- 3.65346 3.65909 3.69925 3.72923 3.73872 Alpha virt. eigenvalues -- 3.80043 3.81740 3.85866 3.91068 3.93760 Alpha virt. eigenvalues -- 4.18966 4.19844 4.21294 4.23273 4.23786 Alpha virt. eigenvalues -- 4.28294 4.31122 4.39717 4.41624 4.42146 Alpha virt. eigenvalues -- 4.46440 5.97232 6.40394 6.43807 6.49439 Alpha virt. eigenvalues -- 9.10153 9.10298 9.23281 9.27070 9.46468 Alpha virt. eigenvalues -- 11.54705 11.66558 11.74036 23.85213 23.89587 Alpha virt. eigenvalues -- 23.96569 23.99755 24.01483 24.04493 66.89347 Alpha virt. eigenvalues -- 141.47460 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.751597 0.240626 0.014600 -0.054604 0.044155 -0.024515 2 Si 0.240626 11.529308 0.297477 -0.062831 -0.043479 0.001870 3 C 0.014600 0.297477 5.729553 0.092717 -0.066849 0.012208 4 C -0.054604 -0.062831 0.092717 5.301279 0.124547 -0.033023 5 C 0.044155 -0.043479 -0.066849 0.124547 5.386266 0.399093 6 H -0.024515 0.001870 0.012208 -0.033023 0.399093 0.608959 7 H -0.081737 0.018586 -0.009765 -0.049682 0.463588 -0.040103 8 H -0.008125 0.014296 -0.069972 0.453409 -0.054702 -0.008763 9 H 0.018751 0.003628 -0.018818 0.396620 -0.042667 -0.000699 10 H -0.015186 -0.006591 0.400820 -0.056295 0.020162 -0.000146 11 H 0.000949 -0.034234 0.383681 -0.018301 0.013675 -0.000187 12 F 0.048970 0.290649 0.017392 -0.008269 -0.025230 -0.000068 13 C -0.030367 0.268303 -0.077265 0.071035 -0.017181 -0.000999 14 C 0.043210 -0.113134 -0.003716 0.004166 -0.016886 -0.000157 15 H -0.001451 -0.002848 -0.000623 -0.000458 -0.000466 0.000001 16 H 0.000495 0.007073 0.000729 0.000306 -0.000076 -0.000000 17 H -0.004982 0.000106 -0.002002 -0.000488 0.001962 0.000007 18 H -0.000459 -0.031424 -0.010906 0.001023 0.001521 0.000008 19 H -0.000974 0.001429 0.007481 -0.006342 -0.001721 0.000031 20 H 0.397170 -0.029160 -0.001351 0.014192 -0.015648 -0.001315 21 H 0.374657 -0.010320 -0.014293 0.013368 -0.034997 -0.012350 7 8 9 10 11 12 1 C -0.081737 -0.008125 0.018751 -0.015186 0.000949 0.048970 2 Si 0.018586 0.014296 0.003628 -0.006591 -0.034234 0.290649 3 C -0.009765 -0.069972 -0.018818 0.400820 0.383681 0.017392 4 C -0.049682 0.453409 0.396620 -0.056295 -0.018301 -0.008269 5 C 0.463588 -0.054702 -0.042667 0.020162 0.013675 -0.025230 6 H -0.040103 -0.008763 -0.000699 -0.000146 -0.000187 -0.000068 7 H 0.588104 0.007965 -0.007839 0.000813 -0.000246 -0.000658 8 H 0.007965 0.604744 -0.040369 0.007613 -0.010808 -0.000154 9 H -0.007839 -0.040369 0.604799 -0.011534 -0.000667 -0.000045 10 H 0.000813 0.007613 -0.011534 0.563020 -0.030082 -0.001551 11 H -0.000246 -0.010808 -0.000667 -0.030082 0.575159 0.000668 12 F -0.000658 -0.000154 -0.000045 -0.001551 0.000668 9.253160 13 C 0.000825 -0.001130 -0.001447 -0.001269 0.001451 -0.023461 14 C -0.000688 -0.000121 0.000347 -0.001712 0.002822 -0.020229 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003297 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000234 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000508 18 H 0.000003 0.000057 -0.000001 0.000030 0.001410 -0.003727 19 H 0.000001 0.000172 0.000022 0.000037 0.000433 0.002366 20 H -0.008467 -0.000141 -0.000177 0.000022 0.000007 -0.002612 21 H 0.007524 0.000997 -0.000136 -0.000137 -0.000177 0.000615 13 14 15 16 17 18 1 C -0.030367 0.043210 -0.001451 0.000495 -0.004982 -0.000459 2 Si 0.268303 -0.113134 -0.002848 0.007073 0.000106 -0.031424 3 C -0.077265 -0.003716 -0.000623 0.000729 -0.002002 -0.010906 4 C 0.071035 0.004166 -0.000458 0.000306 -0.000488 0.001023 5 C -0.017181 -0.016886 -0.000466 -0.000076 0.001962 0.001521 6 H -0.000999 -0.000157 0.000001 -0.000000 0.000007 0.000008 7 H 0.000825 -0.000688 0.000003 -0.000000 0.000006 0.000003 8 H -0.001130 -0.000121 0.000003 -0.000001 0.000010 0.000057 9 H -0.001447 0.000347 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001269 -0.001712 0.000006 0.000004 0.000001 0.000030 11 H 0.001451 0.002822 0.000005 -0.000015 0.000015 0.001410 12 F -0.023461 -0.020229 0.003297 -0.000234 -0.000508 -0.003727 13 C 5.537121 0.072819 -0.069326 -0.028794 -0.045802 0.413481 14 C 0.072819 5.339996 0.444945 0.396266 0.415576 -0.026756 15 H -0.069326 0.444945 0.547940 -0.031149 -0.031758 -0.005095 16 H -0.028794 0.396266 -0.031149 0.586901 -0.032747 -0.007435 17 H -0.045802 0.415576 -0.031758 -0.032747 0.577245 0.007491 18 H 0.413481 -0.026756 -0.005095 -0.007435 0.007491 0.572169 19 H 0.377984 -0.039702 0.007425 -0.007824 -0.005883 -0.035236 20 H -0.004154 0.001958 0.000073 0.000009 -0.000203 -0.000100 21 H 0.009834 -0.002893 0.000086 -0.000100 0.000588 -0.000049 19 20 21 1 C -0.000974 0.397170 0.374657 2 Si 0.001429 -0.029160 -0.010320 3 C 0.007481 -0.001351 -0.014293 4 C -0.006342 0.014192 0.013368 5 C -0.001721 -0.015648 -0.034997 6 H 0.000031 -0.001315 -0.012350 7 H 0.000001 -0.008467 0.007524 8 H 0.000172 -0.000141 0.000997 9 H 0.000022 -0.000177 -0.000136 10 H 0.000037 0.000022 -0.000137 11 H 0.000433 0.000007 -0.000177 12 F 0.002366 -0.002612 0.000615 13 C 0.377984 -0.004154 0.009834 14 C -0.039702 0.001958 -0.002893 15 H 0.007425 0.000073 0.000086 16 H -0.007824 0.000009 -0.000100 17 H -0.005883 -0.000203 0.000588 18 H -0.035236 -0.000100 -0.000049 19 H 0.579660 0.000100 -0.000048 20 H 0.000100 0.561146 -0.032189 21 H -0.000048 -0.032189 0.577587 Mulliken charges: 1 1 C -0.712781 2 Si 1.660669 3 C -0.681098 4 C -0.182369 5 C -0.135066 6 H 0.100150 7 H 0.111767 8 H 0.105019 9 H 0.100231 10 H 0.131975 11 H 0.114442 12 F -0.530371 13 C -0.451658 14 C -0.496112 15 H 0.139387 16 H 0.116592 17 H 0.121365 18 H 0.123995 19 H 0.120588 20 H 0.120840 21 H 0.122433 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.469509 2 Si 1.660669 3 C -0.434681 4 C 0.022881 5 C 0.076852 12 F -0.530371 13 C -0.207075 14 C -0.118768 APT charges: 1 1 C -0.297745 2 Si 1.581088 3 C -0.291106 4 C 0.114383 5 C 0.123882 6 H -0.061045 7 H -0.040633 8 H -0.044856 9 H -0.054085 10 H -0.019768 11 H -0.002994 12 F -0.695522 13 C -0.277264 14 C 0.091436 15 H -0.007671 16 H -0.046855 17 H -0.015257 18 H -0.025953 19 H -0.013766 20 H -0.007766 21 H -0.008505 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.314016 2 Si 1.581088 3 C -0.313867 4 C 0.015442 5 C 0.022204 12 F -0.695522 13 C -0.316983 14 C 0.021653 Electronic spatial extent (au): = 1312.7035 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3820 Y= 0.5051 Z= -1.7716 Tot= 1.8814 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2884 YY= -57.8994 ZZ= -60.6535 XY= 0.3561 XZ= -1.9380 YZ= 1.3197 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3253 YY= 0.7144 ZZ= -2.0397 XY= 0.3561 XZ= -1.9380 YZ= 1.3197 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1709 YYY= -6.4057 ZZZ= 4.9657 XYY= 2.1432 XXY= -3.3077 XXZ= 4.4144 XZZ= -1.2231 YZZ= 2.0570 YYZ= 3.0809 XYZ= 2.4140 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.8356 YYYY= -363.0896 ZZZZ= -288.8917 XXXY= -7.2202 XXXZ= 4.0564 YYYX= -6.3054 YYYZ= -8.9479 ZZZX= 2.2994 ZZZY= -3.1719 XXYY= -256.2929 XXZZ= -242.1149 YYZZ= -107.1343 XXYZ= -5.0762 YYXZ= 1.6935 ZZXY= 1.3848 N-N= 4.849675320200D+02 E-N=-2.446290174986D+03 KE= 6.240478880989D+02 Exact polarizability: 108.096 0.707 88.445 -0.634 2.824 80.836 Approx polarizability: 132.852 -0.540 124.698 -0.192 0.496 121.959 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001537770 -0.003933083 0.002632208 2 14 -0.000058371 0.000031912 0.000070445 3 6 0.000029853 -0.000050629 -0.000065467 4 6 0.000502317 0.000194929 0.000091573 5 6 -0.001751108 0.001316221 0.000753641 6 1 0.001367622 -0.001801092 0.000700911 7 1 0.000418998 0.000476737 -0.001430391 8 1 0.000031988 0.000039852 -0.000127991 9 1 -0.000537317 -0.000225181 0.000029073 10 1 -0.000005144 -0.000007676 0.000007654 11 1 -0.000015017 0.000042214 0.000053081 12 9 0.000002009 -0.000002258 -0.000004152 13 6 -0.000092115 0.000366629 0.000188042 14 6 0.000097361 0.000076526 -0.000016764 15 1 -0.000021102 0.000021485 -0.000073970 16 1 -0.000119140 0.000017071 0.000092588 17 1 0.000040417 -0.000109709 0.000001551 18 1 0.000155493 -0.000433627 -0.000008000 19 1 -0.000054356 0.000055936 -0.000198140 20 1 0.000385775 0.000984956 0.001665469 21 1 0.001159606 0.002938787 -0.004361362 ------------------------------------------------------------------- Cartesian Forces: Max 0.004361362 RMS 0.001070927 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 48 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 485.0028778021 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= -0.000060 -0.000047 -0.000010 Rot= 1.000000 0.000003 -0.000004 0.000007 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) = -626.034794996 A.U. after 8 cycles NFock= 8 Conv=0.27D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51585625D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.76D+01 1.48D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.37D-02 2.38D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.66D-04 1.25D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.86D-07 4.52D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.42D-10 1.70D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.28D-13 4.87D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.31D-16 1.92D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.37 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. ********************************************************************** Alpha occ. eigenvalues -- -66.10923 -24.64783 -10.17193 -10.17097 -10.16417 Alpha occ. eigenvalues -- -10.16067 -10.15274 -10.15257 -5.27924 -3.64003 Alpha occ. eigenvalues -- -3.63655 -3.63582 -1.16474 -0.80771 -0.76089 Alpha occ. eigenvalues -- -0.71200 -0.65225 -0.62100 -0.57004 -0.51457 Alpha occ. eigenvalues -- -0.47204 -0.46748 -0.44958 -0.44124 -0.43051 Alpha occ. eigenvalues -- -0.41330 -0.40927 -0.39089 -0.37111 -0.36582 Alpha occ. eigenvalues -- -0.35604 -0.35473 -0.34009 -0.33066 -0.28831 Alpha occ. eigenvalues -- -0.28367 Alpha virt. eigenvalues -- -0.00743 0.00519 0.01402 0.01894 0.03331 Alpha virt. eigenvalues -- 0.03662 0.04078 0.05098 0.05551 0.05904 Alpha virt. eigenvalues -- 0.06270 0.07226 0.08220 0.08571 0.08838 Alpha virt. eigenvalues -- 0.09921 0.10350 0.10766 0.11372 0.11588 Alpha virt. eigenvalues -- 0.11927 0.12484 0.12830 0.13489 0.14443 Alpha virt. eigenvalues -- 0.14680 0.15249 0.15694 0.16247 0.16411 Alpha virt. eigenvalues -- 0.17233 0.18188 0.20101 0.20622 0.20809 Alpha virt. eigenvalues -- 0.21186 0.22860 0.22969 0.24352 0.24938 Alpha virt. eigenvalues -- 0.25735 0.26275 0.26814 0.28089 0.29527 Alpha virt. eigenvalues -- 0.30322 0.30523 0.30936 0.32911 0.33460 Alpha virt. eigenvalues -- 0.33977 0.35541 0.36205 0.36947 0.37662 Alpha virt. eigenvalues -- 0.39789 0.41187 0.42056 0.42223 0.43502 Alpha virt. eigenvalues -- 0.44427 0.46178 0.46723 0.47220 0.48925 Alpha virt. eigenvalues -- 0.51237 0.51359 0.52134 0.54738 0.55190 Alpha virt. eigenvalues -- 0.55748 0.57296 0.58164 0.60251 0.61073 Alpha virt. eigenvalues -- 0.62230 0.63053 0.63697 0.63886 0.65133 Alpha virt. eigenvalues -- 0.66374 0.67099 0.67331 0.70589 0.70856 Alpha virt. eigenvalues -- 0.71934 0.72314 0.73459 0.74261 0.75337 Alpha virt. eigenvalues -- 0.75479 0.76421 0.77449 0.80264 0.80946 Alpha virt. eigenvalues -- 0.83259 0.85837 0.86587 0.88226 0.89294 Alpha virt. eigenvalues -- 0.92251 0.94098 0.95521 0.97478 0.98444 Alpha virt. eigenvalues -- 1.04007 1.05347 1.06675 1.08574 1.09065 Alpha virt. eigenvalues -- 1.13129 1.14731 1.15534 1.18232 1.18964 Alpha virt. eigenvalues -- 1.23316 1.23894 1.25449 1.27052 1.28445 Alpha virt. eigenvalues -- 1.29376 1.31091 1.32951 1.35480 1.36889 Alpha virt. eigenvalues -- 1.38147 1.38600 1.39972 1.43587 1.44093 Alpha virt. eigenvalues -- 1.46183 1.47859 1.48754 1.51079 1.52542 Alpha virt. eigenvalues -- 1.57166 1.65109 1.68306 1.69505 1.73124 Alpha virt. eigenvalues -- 1.74035 1.77999 1.80123 1.80574 1.82441 Alpha virt. eigenvalues -- 1.84326 1.86737 1.87291 1.88468 1.89901 Alpha virt. eigenvalues -- 1.91756 1.93660 1.98084 1.99953 2.02098 Alpha virt. eigenvalues -- 2.02955 2.07641 2.09253 2.12131 2.14124 Alpha virt. eigenvalues -- 2.16278 2.18173 2.19918 2.21585 2.23033 Alpha virt. eigenvalues -- 2.23878 2.25854 2.27209 2.28684 2.30741 Alpha virt. eigenvalues -- 2.32840 2.34012 2.35050 2.38165 2.38955 Alpha virt. eigenvalues -- 2.39711 2.42808 2.43872 2.46938 2.47599 Alpha virt. eigenvalues -- 2.51826 2.56427 2.57293 2.60914 2.64437 Alpha virt. eigenvalues -- 2.70329 2.73801 2.75527 2.76769 2.78113 Alpha virt. eigenvalues -- 2.80025 2.80948 2.81540 2.83504 2.84853 Alpha virt. eigenvalues -- 2.87097 2.90133 2.91228 2.98223 3.03616 Alpha virt. eigenvalues -- 3.11983 3.20670 3.21808 3.23758 3.26806 Alpha virt. eigenvalues -- 3.27651 3.28658 3.29431 3.32959 3.35974 Alpha virt. eigenvalues -- 3.40484 3.41779 3.44018 3.44721 3.47338 Alpha virt. eigenvalues -- 3.49571 3.51137 3.52592 3.54728 3.55483 Alpha virt. eigenvalues -- 3.55904 3.58782 3.60681 3.60856 3.63613 Alpha virt. eigenvalues -- 3.65360 3.65872 3.69929 3.72958 3.73963 Alpha virt. eigenvalues -- 3.80092 3.81740 3.85867 3.90934 3.93773 Alpha virt. eigenvalues -- 4.18962 4.19874 4.21385 4.24688 4.25039 Alpha virt. eigenvalues -- 4.27829 4.31104 4.39744 4.41786 4.42218 Alpha virt. eigenvalues -- 4.46365 5.97234 6.40394 6.43809 6.49438 Alpha virt. eigenvalues -- 9.10156 9.10300 9.23275 9.27074 9.46471 Alpha virt. eigenvalues -- 11.54718 11.66567 11.74045 23.85188 23.89787 Alpha virt. eigenvalues -- 23.96638 23.99539 24.02461 24.04420 66.89348 Alpha virt. eigenvalues -- 141.47467 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.759835 0.239156 0.014498 -0.053947 0.042808 -0.024209 2 Si 0.239156 11.528891 0.297593 -0.063200 -0.042885 0.001731 3 C 0.014498 0.297593 5.729993 0.092471 -0.066962 0.012175 4 C -0.053947 -0.063200 0.092471 5.301580 0.125098 -0.032649 5 C 0.042808 -0.042885 -0.066962 0.125098 5.383167 0.399172 6 H -0.024209 0.001731 0.012175 -0.032649 0.399172 0.608677 7 H -0.081739 0.018625 -0.009816 -0.049517 0.463833 -0.040309 8 H -0.008218 0.014304 -0.070039 0.453404 -0.054551 -0.008769 9 H 0.018768 0.003655 -0.018839 0.396366 -0.042589 -0.000699 10 H -0.015230 -0.006596 0.400763 -0.056284 0.020199 -0.000147 11 H 0.000947 -0.034220 0.383721 -0.018255 0.013607 -0.000186 12 F 0.049203 0.290495 0.017328 -0.008215 -0.025337 -0.000070 13 C -0.029876 0.267767 -0.077735 0.071131 -0.017232 -0.000999 14 C 0.042451 -0.112011 -0.003564 0.004138 -0.016712 -0.000151 15 H -0.001441 -0.002800 -0.000608 -0.000460 -0.000459 0.000001 16 H 0.000504 0.006959 0.000722 0.000309 -0.000077 -0.000000 17 H -0.005069 0.000253 -0.001979 -0.000493 0.001938 0.000007 18 H -0.000484 -0.031393 -0.010894 0.001024 0.001525 0.000008 19 H -0.000874 0.001302 0.007513 -0.006336 -0.001770 0.000031 20 H 0.396498 -0.029316 -0.001305 0.014183 -0.015696 -0.001319 21 H 0.374048 -0.010463 -0.014301 0.013389 -0.035481 -0.012368 7 8 9 10 11 12 1 C -0.081739 -0.008218 0.018768 -0.015230 0.000947 0.049203 2 Si 0.018625 0.014304 0.003655 -0.006596 -0.034220 0.290495 3 C -0.009816 -0.070039 -0.018839 0.400763 0.383721 0.017328 4 C -0.049517 0.453404 0.396366 -0.056284 -0.018255 -0.008215 5 C 0.463833 -0.054551 -0.042589 0.020199 0.013607 -0.025337 6 H -0.040309 -0.008769 -0.000699 -0.000147 -0.000186 -0.000070 7 H 0.588021 0.007967 -0.007836 0.000814 -0.000246 -0.000652 8 H 0.007967 0.604633 -0.040337 0.007615 -0.010805 -0.000154 9 H -0.007836 -0.040337 0.604976 -0.011543 -0.000669 -0.000045 10 H 0.000814 0.007615 -0.011543 0.563093 -0.030087 -0.001547 11 H -0.000246 -0.010805 -0.000669 -0.030087 0.575125 0.000670 12 F -0.000652 -0.000154 -0.000045 -0.001547 0.000670 9.253251 13 C 0.000834 -0.001128 -0.001456 -0.001251 0.001461 -0.023604 14 C -0.000689 -0.000118 0.000346 -0.001710 0.002812 -0.020118 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003282 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000235 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000512 18 H 0.000003 0.000057 -0.000001 0.000029 0.001409 -0.003717 19 H 0.000000 0.000171 0.000022 0.000037 0.000433 0.002366 20 H -0.008450 -0.000140 -0.000178 0.000020 0.000007 -0.002599 21 H 0.007515 0.001011 -0.000134 -0.000136 -0.000177 0.000630 13 14 15 16 17 18 1 C -0.029876 0.042451 -0.001441 0.000504 -0.005069 -0.000484 2 Si 0.267767 -0.112011 -0.002800 0.006959 0.000253 -0.031393 3 C -0.077735 -0.003564 -0.000608 0.000722 -0.001979 -0.010894 4 C 0.071131 0.004138 -0.000460 0.000309 -0.000493 0.001024 5 C -0.017232 -0.016712 -0.000459 -0.000077 0.001938 0.001525 6 H -0.000999 -0.000151 0.000001 -0.000000 0.000007 0.000008 7 H 0.000834 -0.000689 0.000003 -0.000000 0.000006 0.000003 8 H -0.001128 -0.000118 0.000003 -0.000001 0.000010 0.000057 9 H -0.001456 0.000346 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001251 -0.001710 0.000006 0.000004 0.000001 0.000029 11 H 0.001461 0.002812 0.000005 -0.000015 0.000015 0.001409 12 F -0.023604 -0.020118 0.003282 -0.000235 -0.000512 -0.003717 13 C 5.535456 0.077360 -0.068975 -0.028321 -0.045522 0.413414 14 C 0.077360 5.327049 0.445495 0.397046 0.416336 -0.026713 15 H -0.068975 0.445495 0.547929 -0.031286 -0.031850 -0.005094 16 H -0.028321 0.397046 -0.031286 0.586593 -0.032911 -0.007441 17 H -0.045522 0.416336 -0.031850 -0.032911 0.576919 0.007501 18 H 0.413414 -0.026713 -0.005094 -0.007441 0.007501 0.572235 19 H 0.377906 -0.039587 0.007432 -0.007832 -0.005878 -0.035205 20 H -0.004164 0.001989 0.000072 0.000009 -0.000199 -0.000100 21 H 0.009786 -0.002890 0.000087 -0.000101 0.000591 -0.000046 19 20 21 1 C -0.000874 0.396498 0.374048 2 Si 0.001302 -0.029316 -0.010463 3 C 0.007513 -0.001305 -0.014301 4 C -0.006336 0.014183 0.013389 5 C -0.001770 -0.015696 -0.035481 6 H 0.000031 -0.001319 -0.012368 7 H 0.000000 -0.008450 0.007515 8 H 0.000171 -0.000140 0.001011 9 H 0.000022 -0.000178 -0.000134 10 H 0.000037 0.000020 -0.000136 11 H 0.000433 0.000007 -0.000177 12 F 0.002366 -0.002599 0.000630 13 C 0.377906 -0.004164 0.009786 14 C -0.039587 0.001989 -0.002890 15 H 0.007432 0.000072 0.000087 16 H -0.007832 0.000009 -0.000101 17 H -0.005878 -0.000199 0.000591 18 H -0.035205 -0.000100 -0.000046 19 H 0.579719 0.000100 -0.000066 20 H 0.000100 0.561120 -0.031830 21 H -0.000066 -0.031830 0.578015 Mulliken charges: 1 1 C -0.717628 2 Si 1.662153 3 C -0.680736 4 C -0.183736 5 C -0.131598 6 H 0.100074 7 H 0.111632 8 H 0.105085 9 H 0.100194 10 H 0.131949 11 H 0.114449 12 F -0.530418 13 C -0.454851 14 C -0.490760 15 H 0.138657 16 H 0.116074 17 H 0.120837 18 H 0.123884 19 H 0.120516 20 H 0.121301 21 H 0.122920 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473407 2 Si 1.662153 3 C -0.434338 4 C 0.021543 5 C 0.080108 12 F -0.530418 13 C -0.210451 14 C -0.115191 APT charges: 1 1 C -0.294265 2 Si 1.581289 3 C -0.291137 4 C 0.115262 5 C 0.120500 6 H -0.059666 7 H -0.039914 8 H -0.044850 9 H -0.054486 10 H -0.019797 11 H -0.002970 12 F -0.695840 13 C -0.275592 14 C 0.085902 15 H -0.006491 16 H -0.044971 17 H -0.013662 18 H -0.026062 19 H -0.014056 20 H -0.008701 21 H -0.010494 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313461 2 Si 1.581289 3 C -0.313903 4 C 0.015926 5 C 0.020919 12 F -0.695840 13 C -0.315710 14 C 0.020779 Electronic spatial extent (au): = 1312.5154 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3796 Y= 0.5095 Z= -1.7664 Tot= 1.8771 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2285 YY= -57.8963 ZZ= -60.6478 XY= 0.3634 XZ= -1.9470 YZ= 1.3215 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3624 YY= 0.6945 ZZ= -2.0569 XY= 0.3634 XZ= -1.9470 YZ= 1.3215 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.3878 YYY= -6.4198 ZZZ= 4.9792 XYY= 2.1964 XXY= -3.1929 XXZ= 4.4305 XZZ= -1.1970 YZZ= 2.0805 YYZ= 3.0893 XYZ= 2.3974 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1161.8391 YYYY= -363.2254 ZZZZ= -288.8784 XXXY= -7.0485 XXXZ= 3.8880 YYYX= -6.2292 YYYZ= -8.9458 ZZZX= 2.2017 ZZZY= -3.1787 XXYY= -255.9396 XXZZ= -241.9488 YYZZ= -107.0943 XXYZ= -5.0918 YYXZ= 1.6419 ZZXY= 1.4200 N-N= 4.850028778021D+02 E-N=-2.446373669967D+03 KE= 6.240620754935D+02 Exact polarizability: 107.897 0.775 88.398 -0.607 2.814 80.804 Approx polarizability: 132.652 -0.420 124.585 -0.172 0.473 121.935 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000044355 -0.000101675 0.000146847 2 14 0.000039254 -0.000012023 -0.000057670 3 6 -0.000029178 -0.000078143 0.000051881 4 6 0.000000823 -0.000012948 0.000036984 5 6 -0.000039825 0.000077389 -0.000056043 6 1 0.000048723 -0.000065424 0.000024067 7 1 -0.000011814 -0.000010343 0.000033976 8 1 0.000006742 0.000013715 -0.000039390 9 1 -0.000010115 -0.000003095 0.000000259 10 1 0.000028157 0.000055451 -0.000078423 11 1 -0.000005932 0.000025365 0.000032636 12 9 0.000000519 0.000000021 0.000017507 13 6 -0.000181744 0.000369131 -0.000184939 14 6 -0.002802383 -0.002658529 -0.000458459 15 1 0.000864691 -0.000781738 0.002961193 16 1 0.003195725 -0.000392461 -0.002464983 17 1 -0.001262480 0.003846062 -0.000023987 18 1 0.000110389 -0.000319605 -0.000017992 19 1 0.000054287 -0.000054813 0.000218614 20 1 -0.000001936 0.000001074 0.000010236 21 1 0.000040452 0.000102589 -0.000152313 ------------------------------------------------------------------- Cartesian Forces: Max 0.003846062 RMS 0.000964274 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 49 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.8750005102 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= 0.000060 0.000047 0.000010 Rot= 1.000000 -0.000003 0.000004 -0.000007 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) = -626.034796369 A.U. after 8 cycles NFock= 8 Conv=0.26D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51749339D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.79D+01 1.47D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.89D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.36D-02 2.40D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.68D-04 1.09D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.88D-07 4.61D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.43D-10 1.70D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.28D-13 5.00D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.27D-16 1.61D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.63 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. ********************************************************************** Alpha occ. eigenvalues -- -66.10937 -24.64791 -10.17201 -10.17102 -10.16778 Alpha occ. eigenvalues -- -10.16096 -10.15287 -10.15263 -5.27938 -3.64017 Alpha occ. eigenvalues -- -3.63669 -3.63597 -1.16481 -0.80777 -0.76001 Alpha occ. eigenvalues -- -0.71207 -0.65196 -0.61952 -0.57009 -0.51463 Alpha occ. eigenvalues -- -0.47209 -0.46755 -0.44892 -0.44058 -0.43053 Alpha occ. eigenvalues -- -0.41330 -0.40881 -0.39084 -0.37090 -0.36546 Alpha occ. eigenvalues -- -0.35529 -0.35465 -0.34008 -0.33071 -0.28824 Alpha occ. eigenvalues -- -0.28377 Alpha virt. eigenvalues -- -0.00755 0.00499 0.01392 0.01886 0.03320 Alpha virt. eigenvalues -- 0.03652 0.04066 0.05090 0.05544 0.05884 Alpha virt. eigenvalues -- 0.06261 0.07209 0.08210 0.08556 0.08827 Alpha virt. eigenvalues -- 0.09902 0.10342 0.10756 0.11352 0.11551 Alpha virt. eigenvalues -- 0.11919 0.12452 0.12816 0.13455 0.14433 Alpha virt. eigenvalues -- 0.14663 0.15230 0.15677 0.16215 0.16377 Alpha virt. eigenvalues -- 0.17163 0.18147 0.20059 0.20472 0.20802 Alpha virt. eigenvalues -- 0.21137 0.22850 0.22914 0.24350 0.24923 Alpha virt. eigenvalues -- 0.25680 0.26247 0.26707 0.28074 0.29522 Alpha virt. eigenvalues -- 0.30322 0.30504 0.30920 0.32887 0.33447 Alpha virt. eigenvalues -- 0.33960 0.35512 0.36179 0.36937 0.37654 Alpha virt. eigenvalues -- 0.39804 0.41167 0.42066 0.42246 0.43499 Alpha virt. eigenvalues -- 0.44424 0.46199 0.46696 0.47211 0.48880 Alpha virt. eigenvalues -- 0.51163 0.51336 0.52130 0.54703 0.55188 Alpha virt. eigenvalues -- 0.55703 0.57295 0.58137 0.60228 0.60906 Alpha virt. eigenvalues -- 0.62072 0.62943 0.63669 0.63836 0.65018 Alpha virt. eigenvalues -- 0.66315 0.67053 0.67311 0.70506 0.70839 Alpha virt. eigenvalues -- 0.71860 0.72281 0.73362 0.74219 0.74901 Alpha virt. eigenvalues -- 0.75429 0.76395 0.77440 0.80265 0.80920 Alpha virt. eigenvalues -- 0.83187 0.85849 0.86586 0.88232 0.89252 Alpha virt. eigenvalues -- 0.92232 0.94045 0.95549 0.97453 0.98403 Alpha virt. eigenvalues -- 1.04013 1.05333 1.06659 1.08554 1.09017 Alpha virt. eigenvalues -- 1.13119 1.14707 1.15520 1.18223 1.18935 Alpha virt. eigenvalues -- 1.23319 1.23889 1.25445 1.27071 1.28437 Alpha virt. eigenvalues -- 1.29360 1.31063 1.32943 1.35472 1.36863 Alpha virt. eigenvalues -- 1.38131 1.38548 1.39942 1.43523 1.44072 Alpha virt. eigenvalues -- 1.46075 1.47503 1.48622 1.50995 1.52478 Alpha virt. eigenvalues -- 1.57083 1.65111 1.68278 1.69459 1.72766 Alpha virt. eigenvalues -- 1.73568 1.77902 1.79930 1.80507 1.82414 Alpha virt. eigenvalues -- 1.84255 1.86643 1.87259 1.88276 1.89851 Alpha virt. eigenvalues -- 1.91611 1.93468 1.97962 1.99815 2.02039 Alpha virt. eigenvalues -- 2.02861 2.07563 2.09156 2.11870 2.14033 Alpha virt. eigenvalues -- 2.16009 2.18030 2.19443 2.21505 2.22623 Alpha virt. eigenvalues -- 2.23556 2.25662 2.27094 2.28474 2.30631 Alpha virt. eigenvalues -- 2.32291 2.33288 2.34964 2.36793 2.38528 Alpha virt. eigenvalues -- 2.39500 2.42571 2.43534 2.46092 2.47026 Alpha virt. eigenvalues -- 2.51797 2.56400 2.57106 2.60886 2.64492 Alpha virt. eigenvalues -- 2.70482 2.73788 2.75561 2.76783 2.78102 Alpha virt. eigenvalues -- 2.79999 2.80944 2.81545 2.83460 2.84811 Alpha virt. eigenvalues -- 2.87126 2.90108 2.91192 2.98228 3.03585 Alpha virt. eigenvalues -- 3.12076 3.20621 3.21806 3.23658 3.26755 Alpha virt. eigenvalues -- 3.27617 3.28683 3.29492 3.32871 3.35970 Alpha virt. eigenvalues -- 3.40692 3.41995 3.44005 3.44760 3.47490 Alpha virt. eigenvalues -- 3.49561 3.51024 3.52613 3.54714 3.55476 Alpha virt. eigenvalues -- 3.55927 3.58770 3.60678 3.60851 3.63594 Alpha virt. eigenvalues -- 3.65336 3.65853 3.69910 3.72936 3.73950 Alpha virt. eigenvalues -- 3.80080 3.81724 3.85866 3.90919 3.93717 Alpha virt. eigenvalues -- 4.18774 4.19451 4.20562 4.22114 4.22775 Alpha virt. eigenvalues -- 4.27788 4.31087 4.39589 4.41494 4.42204 Alpha virt. eigenvalues -- 4.46355 5.97221 6.40387 6.43805 6.49432 Alpha virt. eigenvalues -- 9.10147 9.10292 9.23265 9.27063 9.46462 Alpha virt. eigenvalues -- 11.54707 11.66552 11.74035 23.85177 23.89226 Alpha virt. eigenvalues -- 23.96366 23.99353 24.00615 24.04280 66.89340 Alpha virt. eigenvalues -- 141.47454 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.762418 0.238309 0.013832 -0.053478 0.041683 -0.024183 2 Si 0.238309 11.529676 0.297841 -0.063331 -0.042760 0.001745 3 C 0.013832 0.297841 5.729211 0.093133 -0.067003 0.012141 4 C -0.053478 -0.063331 0.093133 5.300594 0.125597 -0.032579 5 C 0.041683 -0.042760 -0.067003 0.125597 5.383142 0.399125 6 H -0.024183 0.001745 0.012141 -0.032579 0.399125 0.608603 7 H -0.081766 0.018620 -0.009817 -0.049555 0.463904 -0.040308 8 H -0.008255 0.014317 -0.070011 0.453392 -0.054544 -0.008769 9 H 0.018781 0.003680 -0.018924 0.396461 -0.042652 -0.000698 10 H -0.015259 -0.006584 0.400857 -0.056284 0.020219 -0.000147 11 H 0.000963 -0.034207 0.383669 -0.018242 0.013594 -0.000185 12 F 0.049286 0.290439 0.017281 -0.008161 -0.025405 -0.000070 13 C -0.030231 0.268195 -0.077072 0.070914 -0.017026 -0.000996 14 C 0.043603 -0.113443 -0.003894 0.004105 -0.016828 -0.000152 15 H -0.001452 -0.002900 -0.000634 -0.000455 -0.000477 0.000001 16 H 0.000495 0.007176 0.000736 0.000304 -0.000076 -0.000000 17 H -0.004978 -0.000017 -0.002023 -0.000486 0.001989 0.000007 18 H -0.000510 -0.031466 -0.010949 0.001043 0.001531 0.000008 19 H -0.000923 0.001375 0.007481 -0.006329 -0.001768 0.000031 20 H 0.396420 -0.029277 -0.001262 0.014120 -0.015630 -0.001318 21 H 0.373950 -0.010532 -0.014287 0.013366 -0.035415 -0.012368 7 8 9 10 11 12 1 C -0.081766 -0.008255 0.018781 -0.015259 0.000963 0.049286 2 Si 0.018620 0.014317 0.003680 -0.006584 -0.034207 0.290439 3 C -0.009817 -0.070011 -0.018924 0.400857 0.383669 0.017281 4 C -0.049555 0.453392 0.396461 -0.056284 -0.018242 -0.008161 5 C 0.463904 -0.054544 -0.042652 0.020219 0.013594 -0.025405 6 H -0.040308 -0.008769 -0.000698 -0.000147 -0.000185 -0.000070 7 H 0.588008 0.007966 -0.007832 0.000814 -0.000246 -0.000651 8 H 0.007966 0.604610 -0.040326 0.007613 -0.010806 -0.000154 9 H -0.007832 -0.040326 0.604922 -0.011536 -0.000669 -0.000045 10 H 0.000814 0.007613 -0.011536 0.562991 -0.030091 -0.001546 11 H -0.000246 -0.010806 -0.000669 -0.030091 0.575116 0.000669 12 F -0.000651 -0.000154 -0.000045 -0.001546 0.000669 9.253152 13 C 0.000845 -0.001128 -0.001450 -0.001268 0.001475 -0.023401 14 C -0.000696 -0.000125 0.000350 -0.001719 0.002834 -0.020253 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003313 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000233 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000504 18 H 0.000003 0.000057 -0.000001 0.000029 0.001408 -0.003728 19 H 0.000001 0.000171 0.000022 0.000038 0.000433 0.002367 20 H -0.008451 -0.000139 -0.000178 0.000020 0.000007 -0.002601 21 H 0.007510 0.001013 -0.000134 -0.000136 -0.000177 0.000630 13 14 15 16 17 18 1 C -0.030231 0.043603 -0.001452 0.000495 -0.004978 -0.000510 2 Si 0.268195 -0.113443 -0.002900 0.007176 -0.000017 -0.031466 3 C -0.077072 -0.003894 -0.000634 0.000736 -0.002023 -0.010949 4 C 0.070914 0.004105 -0.000455 0.000304 -0.000486 0.001043 5 C -0.017026 -0.016828 -0.000477 -0.000076 0.001989 0.001531 6 H -0.000996 -0.000152 0.000001 -0.000000 0.000007 0.000008 7 H 0.000845 -0.000696 0.000003 -0.000000 0.000006 0.000003 8 H -0.001128 -0.000125 0.000003 -0.000001 0.000010 0.000057 9 H -0.001450 0.000350 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001268 -0.001719 0.000006 0.000004 0.000001 0.000029 11 H 0.001475 0.002834 0.000005 -0.000015 0.000015 0.001408 12 F -0.023401 -0.020253 0.003313 -0.000233 -0.000504 -0.003728 13 C 5.540343 0.068269 -0.069675 -0.029206 -0.046041 0.413399 14 C 0.068269 5.351580 0.444423 0.395485 0.414917 -0.026821 15 H -0.069675 0.444423 0.548030 -0.031021 -0.031666 -0.005095 16 H -0.029206 0.395485 -0.031021 0.587232 -0.032588 -0.007436 17 H -0.046041 0.414917 -0.031666 -0.032588 0.577388 0.007475 18 H 0.413399 -0.026821 -0.005095 -0.007436 0.007475 0.572259 19 H 0.377893 -0.039675 0.007415 -0.007817 -0.005888 -0.035222 20 H -0.004183 0.001954 0.000073 0.000009 -0.000207 -0.000100 21 H 0.009859 -0.002939 0.000086 -0.000100 0.000596 -0.000046 19 20 21 1 C -0.000923 0.396420 0.373950 2 Si 0.001375 -0.029277 -0.010532 3 C 0.007481 -0.001262 -0.014287 4 C -0.006329 0.014120 0.013366 5 C -0.001768 -0.015630 -0.035415 6 H 0.000031 -0.001318 -0.012368 7 H 0.000001 -0.008451 0.007510 8 H 0.000171 -0.000139 0.001013 9 H 0.000022 -0.000178 -0.000134 10 H 0.000038 0.000020 -0.000136 11 H 0.000433 0.000007 -0.000177 12 F 0.002367 -0.002601 0.000630 13 C 0.377893 -0.004183 0.009859 14 C -0.039675 0.001954 -0.002939 15 H 0.007415 0.000073 0.000086 16 H -0.007817 0.000009 -0.000100 17 H -0.005888 -0.000207 0.000596 18 H -0.035222 -0.000100 -0.000046 19 H 0.579532 0.000100 -0.000067 20 H 0.000100 0.560992 -0.031800 21 H -0.000067 -0.031800 0.577948 Mulliken charges: 1 1 C -0.718706 2 Si 1.663147 3 C -0.680305 4 C -0.184129 5 C -0.131201 6 H 0.100113 7 H 0.111643 8 H 0.105107 9 H 0.100230 10 H 0.131977 11 H 0.114450 12 F -0.530383 13 C -0.449514 14 C -0.500975 15 H 0.140014 16 H 0.117052 17 H 0.121994 18 H 0.124159 19 H 0.120833 20 H 0.121451 21 H 0.123043 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.474212 2 Si 1.663147 3 C -0.433878 4 C 0.021208 5 C 0.080555 12 F -0.530383 13 C -0.204523 14 C -0.121915 APT charges: 1 1 C -0.294081 2 Si 1.581030 3 C -0.291237 4 C 0.115266 5 C 0.120426 6 H -0.059557 7 H -0.039938 8 H -0.044855 9 H -0.054478 10 H -0.019754 11 H -0.002860 12 F -0.695458 13 C -0.278062 14 C 0.096386 15 H -0.008779 16 H -0.048536 17 H -0.016677 18 H -0.026069 19 H -0.013614 20 H -0.008623 21 H -0.010529 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313232 2 Si 1.581030 3 C -0.313852 4 C 0.015933 5 C 0.020931 12 F -0.695458 13 C -0.317745 14 C 0.022393 Electronic spatial extent (au): = 1312.9911 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3960 Y= 0.4991 Z= -1.7674 Tot= 1.8787 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.3199 YY= -57.9289 ZZ= -60.6650 XY= 0.3264 XZ= -1.9443 YZ= 1.3276 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3180 YY= 0.7090 ZZ= -2.0270 XY= 0.3264 XZ= -1.9443 YZ= 1.3276 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.7889 YYY= -6.5152 ZZZ= 5.0064 XYY= 2.0441 XXY= -3.3485 XXZ= 4.4546 XZZ= -1.2720 YZZ= 2.0349 YYZ= 3.1016 XYZ= 2.4134 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1165.0199 YYYY= -363.5531 ZZZZ= -289.0760 XXXY= -7.7481 XXXZ= 4.0457 YYYX= -6.5201 YYYZ= -8.8880 ZZZX= 2.3374 ZZZY= -3.1097 XXYY= -256.5422 XXZZ= -242.2454 YYZZ= -107.2173 XXYZ= -5.0221 YYXZ= 1.6992 ZZXY= 1.2962 N-N= 4.848750005102D+02 E-N=-2.446080714947D+03 KE= 6.240171902147D+02 Exact polarizability: 108.256 0.783 88.623 -0.659 2.798 80.997 Approx polarizability: 133.046 -0.472 124.970 -0.247 0.449 122.271 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043823 0.000100900 -0.000145924 2 14 -0.000039495 0.000012385 0.000058216 3 6 0.000029848 0.000077791 -0.000053243 4 6 -0.000000577 0.000012472 -0.000037575 5 6 0.000039489 -0.000078518 0.000056171 6 1 -0.000049371 0.000064397 -0.000023573 7 1 0.000011362 0.000008579 -0.000034084 8 1 -0.000006457 -0.000013532 0.000038989 9 1 0.000010527 0.000002182 -0.000001325 10 1 -0.000027492 -0.000056430 0.000076986 11 1 0.000006828 -0.000025113 -0.000034091 12 9 -0.000000603 -0.000001002 -0.000018134 13 6 0.000182805 -0.000366156 0.000185278 14 6 0.002711736 0.002560149 0.000467431 15 1 -0.000842715 0.000761078 -0.002882104 16 1 -0.003084277 0.000380676 0.002379958 17 1 0.001217307 -0.003711930 0.000024407 18 1 -0.000108973 0.000319856 0.000017694 19 1 -0.000053875 0.000056628 -0.000218927 20 1 0.000001071 -0.000002061 -0.000009233 21 1 -0.000040960 -0.000102353 0.000153081 ------------------------------------------------------------------- Cartesian Forces: Max 0.003711930 RMS 0.000932603 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 49 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9812914879 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= -0.000012 0.000077 -0.000034 Rot= 1.000000 -0.000015 0.000001 0.000003 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) = -626.034794571 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.53035938D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.48D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.87D+00 2.42D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.36D-02 2.39D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.20D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.88D-07 4.58D-05. 38 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.44D-10 1.67D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.26D-13 5.19D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.27D-16 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 362 with 66 vectors. Isotropic polarizability for W= 0.000000 92.43 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. ********************************************************************** Alpha occ. eigenvalues -- -66.10928 -24.64789 -10.17214 -10.17107 -10.16595 Alpha occ. eigenvalues -- -10.16078 -10.15279 -10.15132 -5.27929 -3.64008 Alpha occ. eigenvalues -- -3.63660 -3.63587 -1.16480 -0.80774 -0.76044 Alpha occ. eigenvalues -- -0.71237 -0.65230 -0.62038 -0.57022 -0.51474 Alpha occ. eigenvalues -- -0.47199 -0.46758 -0.44925 -0.44092 -0.43083 Alpha occ. eigenvalues -- -0.41350 -0.40907 -0.39085 -0.37131 -0.36568 Alpha occ. eigenvalues -- -0.35565 -0.35471 -0.34009 -0.33083 -0.28825 Alpha occ. eigenvalues -- -0.28366 Alpha virt. eigenvalues -- -0.00746 0.00515 0.01398 0.01893 0.03328 Alpha virt. eigenvalues -- 0.03666 0.04078 0.05095 0.05549 0.05904 Alpha virt. eigenvalues -- 0.06267 0.07218 0.08219 0.08579 0.08835 Alpha virt. eigenvalues -- 0.09915 0.10359 0.10764 0.11363 0.11566 Alpha virt. eigenvalues -- 0.11923 0.12472 0.12827 0.13481 0.14438 Alpha virt. eigenvalues -- 0.14681 0.15255 0.15689 0.16235 0.16404 Alpha virt. eigenvalues -- 0.17201 0.18184 0.20071 0.20546 0.20803 Alpha virt. eigenvalues -- 0.21198 0.22852 0.22949 0.24358 0.24942 Alpha virt. eigenvalues -- 0.25712 0.26281 0.26767 0.28091 0.29543 Alpha virt. eigenvalues -- 0.30386 0.30512 0.30931 0.32903 0.33456 Alpha virt. eigenvalues -- 0.33974 0.35527 0.36193 0.36946 0.37668 Alpha virt. eigenvalues -- 0.39793 0.41184 0.42063 0.42235 0.43497 Alpha virt. eigenvalues -- 0.44415 0.46188 0.46710 0.47221 0.48908 Alpha virt. eigenvalues -- 0.51205 0.51337 0.52146 0.54712 0.55186 Alpha virt. eigenvalues -- 0.55722 0.57301 0.58154 0.60257 0.61016 Alpha virt. eigenvalues -- 0.62152 0.62999 0.63698 0.63825 0.65106 Alpha virt. eigenvalues -- 0.66354 0.67090 0.67352 0.70617 0.70893 Alpha virt. eigenvalues -- 0.71907 0.72434 0.73453 0.74297 0.75126 Alpha virt. eigenvalues -- 0.75492 0.76424 0.77445 0.80260 0.80932 Alpha virt. eigenvalues -- 0.83249 0.85840 0.86579 0.88229 0.89277 Alpha virt. eigenvalues -- 0.92244 0.94072 0.95558 0.97465 0.98427 Alpha virt. eigenvalues -- 1.04030 1.05327 1.06678 1.08568 1.09034 Alpha virt. eigenvalues -- 1.13155 1.14718 1.15522 1.18220 1.18947 Alpha virt. eigenvalues -- 1.23312 1.23891 1.25469 1.27059 1.28441 Alpha virt. eigenvalues -- 1.29362 1.31089 1.32959 1.35475 1.36856 Alpha virt. eigenvalues -- 1.38135 1.38578 1.39955 1.43561 1.44075 Alpha virt. eigenvalues -- 1.46127 1.47688 1.48682 1.51042 1.52509 Alpha virt. eigenvalues -- 1.57143 1.65130 1.68296 1.69645 1.73020 Alpha virt. eigenvalues -- 1.73804 1.77925 1.80057 1.80608 1.82519 Alpha virt. eigenvalues -- 1.84344 1.86884 1.87300 1.88372 1.89931 Alpha virt. eigenvalues -- 1.91692 1.93592 1.98048 1.99928 2.02105 Alpha virt. eigenvalues -- 2.02924 2.07612 2.09215 2.12025 2.14120 Alpha virt. eigenvalues -- 2.16173 2.18144 2.19806 2.21779 2.22929 Alpha virt. eigenvalues -- 2.23863 2.25767 2.27233 2.28616 2.30665 Alpha virt. eigenvalues -- 2.32637 2.33675 2.35359 2.37607 2.38835 Alpha virt. eigenvalues -- 2.39829 2.42698 2.43783 2.46530 2.47379 Alpha virt. eigenvalues -- 2.51894 2.56463 2.57315 2.61028 2.64480 Alpha virt. eigenvalues -- 2.70413 2.73772 2.75593 2.76789 2.78091 Alpha virt. eigenvalues -- 2.80013 2.80966 2.81536 2.83532 2.84824 Alpha virt. eigenvalues -- 2.87140 2.90143 2.91237 2.98227 3.03602 Alpha virt. eigenvalues -- 3.12042 3.20623 3.21783 3.23713 3.26829 Alpha virt. eigenvalues -- 3.27626 3.28661 3.29451 3.32929 3.36079 Alpha virt. eigenvalues -- 3.40598 3.41909 3.44011 3.44714 3.47388 Alpha virt. eigenvalues -- 3.49532 3.51125 3.52615 3.54719 3.55425 Alpha virt. eigenvalues -- 3.55915 3.58785 3.60688 3.60877 3.63586 Alpha virt. eigenvalues -- 3.65370 3.65895 3.69935 3.72925 3.73893 Alpha virt. eigenvalues -- 3.80023 3.81705 3.85925 3.90930 3.93817 Alpha virt. eigenvalues -- 4.18945 4.19998 4.21382 4.23353 4.23822 Alpha virt. eigenvalues -- 4.28170 4.31403 4.39755 4.41669 4.42203 Alpha virt. eigenvalues -- 4.46429 5.97241 6.40390 6.43805 6.49434 Alpha virt. eigenvalues -- 9.10150 9.10295 9.23277 9.27071 9.46465 Alpha virt. eigenvalues -- 11.54708 11.66560 11.74036 23.85244 23.89601 Alpha virt. eigenvalues -- 23.96691 23.99881 24.01527 24.04448 66.89344 Alpha virt. eigenvalues -- 141.47468 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.761396 0.238716 0.014798 -0.053601 0.041733 -0.024188 2 Si 0.238716 11.529598 0.299498 -0.063990 -0.042551 0.001768 3 C 0.014798 0.299498 5.715726 0.098086 -0.068446 0.012136 4 C -0.053601 -0.063990 0.098086 5.298591 0.125681 -0.032730 5 C 0.041733 -0.042551 -0.068446 0.125681 5.384132 0.399177 6 H -0.024188 0.001768 0.012136 -0.032730 0.399177 0.608642 7 H -0.081757 0.018578 -0.009677 -0.049734 0.463902 -0.040275 8 H -0.008220 0.014245 -0.069779 0.453063 -0.054381 -0.008771 9 H 0.018864 0.003759 -0.019031 0.396407 -0.043012 -0.000693 10 H -0.015418 -0.006136 0.401253 -0.055501 0.020174 -0.000148 11 H 0.000908 -0.034047 0.384394 -0.018107 0.013626 -0.000185 12 F 0.049345 0.290353 0.017080 -0.008078 -0.025425 -0.000069 13 C -0.030060 0.267751 -0.076931 0.070776 -0.017032 -0.001000 14 C 0.042927 -0.112589 -0.003752 0.004122 -0.016760 -0.000150 15 H -0.001447 -0.002847 -0.000621 -0.000459 -0.000468 0.000001 16 H 0.000504 0.007043 0.000730 0.000308 -0.000076 -0.000000 17 H -0.005025 0.000137 -0.001996 -0.000495 0.001964 0.000007 18 H -0.000507 -0.031375 -0.010908 0.001006 0.001540 0.000008 19 H -0.000892 0.001324 0.007428 -0.006300 -0.001772 0.000031 20 H 0.396470 -0.029286 -0.001309 0.014186 -0.015702 -0.001316 21 H 0.373975 -0.010535 -0.014194 0.013379 -0.035488 -0.012364 7 8 9 10 11 12 1 C -0.081757 -0.008220 0.018864 -0.015418 0.000908 0.049345 2 Si 0.018578 0.014245 0.003759 -0.006136 -0.034047 0.290353 3 C -0.009677 -0.069779 -0.019031 0.401253 0.384394 0.017080 4 C -0.049734 0.453063 0.396407 -0.055501 -0.018107 -0.008078 5 C 0.463902 -0.054381 -0.043012 0.020174 0.013626 -0.025425 6 H -0.040275 -0.008771 -0.000693 -0.000148 -0.000185 -0.000069 7 H 0.588099 0.007966 -0.007828 0.000797 -0.000247 -0.000649 8 H 0.007966 0.604520 -0.040234 0.007627 -0.010819 -0.000154 9 H -0.007828 -0.040234 0.605266 -0.011518 -0.000658 -0.000046 10 H 0.000797 0.007627 -0.011518 0.562698 -0.030506 -0.001584 11 H -0.000247 -0.010819 -0.000658 -0.030506 0.575233 0.000663 12 F -0.000649 -0.000154 -0.000046 -0.001584 0.000663 9.253277 13 C 0.000837 -0.001123 -0.001460 -0.001168 0.001443 -0.023410 14 C -0.000694 -0.000122 0.000350 -0.001718 0.002821 -0.020217 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003297 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000234 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000508 18 H 0.000003 0.000057 -0.000001 0.000028 0.001411 -0.003723 19 H 0.000001 0.000169 0.000022 0.000037 0.000438 0.002366 20 H -0.008455 -0.000141 -0.000179 0.000023 0.000007 -0.002604 21 H 0.007510 0.001006 -0.000133 -0.000138 -0.000176 0.000627 13 14 15 16 17 18 1 C -0.030060 0.042927 -0.001447 0.000504 -0.005025 -0.000507 2 Si 0.267751 -0.112589 -0.002847 0.007043 0.000137 -0.031375 3 C -0.076931 -0.003752 -0.000621 0.000730 -0.001996 -0.010908 4 C 0.070776 0.004122 -0.000459 0.000308 -0.000495 0.001006 5 C -0.017032 -0.016760 -0.000468 -0.000076 0.001964 0.001540 6 H -0.001000 -0.000150 0.000001 -0.000000 0.000007 0.000008 7 H 0.000837 -0.000694 0.000003 -0.000000 0.000006 0.000003 8 H -0.001123 -0.000122 0.000003 -0.000001 0.000010 0.000057 9 H -0.001460 0.000350 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001168 -0.001718 0.000006 0.000004 0.000001 0.000028 11 H 0.001443 0.002821 0.000005 -0.000015 0.000015 0.001411 12 F -0.023410 -0.020217 0.003297 -0.000234 -0.000508 -0.003723 13 C 5.537810 0.072781 -0.069341 -0.028703 -0.045829 0.413355 14 C 0.072781 5.339208 0.444989 0.396241 0.415675 -0.026756 15 H -0.069341 0.444989 0.547984 -0.031157 -0.031763 -0.005095 16 H -0.028703 0.396241 -0.031157 0.586910 -0.032754 -0.007439 17 H -0.045829 0.415675 -0.031763 -0.032754 0.577133 0.007490 18 H 0.413355 -0.026756 -0.005095 -0.007439 0.007490 0.572284 19 H 0.377924 -0.039587 0.007424 -0.007826 -0.005883 -0.035220 20 H -0.004191 0.001984 0.000072 0.000009 -0.000203 -0.000100 21 H 0.009826 -0.002933 0.000087 -0.000100 0.000595 -0.000046 19 20 21 1 C -0.000892 0.396470 0.373975 2 Si 0.001324 -0.029286 -0.010535 3 C 0.007428 -0.001309 -0.014194 4 C -0.006300 0.014186 0.013379 5 C -0.001772 -0.015702 -0.035488 6 H 0.000031 -0.001316 -0.012364 7 H 0.000001 -0.008455 0.007510 8 H 0.000169 -0.000141 0.001006 9 H 0.000022 -0.000179 -0.000133 10 H 0.000037 0.000023 -0.000138 11 H 0.000438 0.000007 -0.000176 12 F 0.002366 -0.002604 0.000627 13 C 0.377924 -0.004191 0.009826 14 C -0.039587 0.001984 -0.002933 15 H 0.007424 0.000072 0.000087 16 H -0.007826 0.000009 -0.000100 17 H -0.005883 -0.000203 0.000595 18 H -0.035220 -0.000100 -0.000046 19 H 0.579629 0.000100 -0.000066 20 H 0.000100 0.561063 -0.031806 21 H -0.000066 -0.031806 0.577999 Mulliken charges: 1 1 C -0.718520 2 Si 1.660587 3 C -0.674485 4 C -0.186608 5 C -0.130816 6 H 0.100118 7 H 0.111615 8 H 0.105077 9 H 0.100124 10 H 0.131187 11 H 0.113795 12 F -0.530306 13 C -0.452253 14 C -0.495818 15 H 0.139325 16 H 0.116560 17 H 0.121423 18 H 0.123988 19 H 0.120654 20 H 0.121378 21 H 0.122975 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.474167 2 Si 1.660587 3 C -0.429502 4 C 0.018592 5 C 0.080917 12 F -0.530306 13 C -0.207611 14 C -0.118510 APT charges: 1 1 C -0.294254 2 Si 1.581319 3 C -0.294778 4 C 0.117192 5 C 0.120714 6 H -0.059694 7 H -0.040112 8 H -0.044870 9 H -0.055535 10 H -0.017883 11 H -0.001770 12 F -0.695962 13 C -0.276845 14 C 0.091063 15 H -0.007628 16 H -0.046728 17 H -0.015144 18 H -0.026052 19 H -0.013850 20 H -0.008678 21 H -0.010507 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313439 2 Si 1.581319 3 C -0.314430 4 C 0.016787 5 C 0.020909 12 F -0.695962 13 C -0.316747 14 C 0.021564 Electronic spatial extent (au): = 1312.6537 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3846 Y= 0.4999 Z= -1.7652 Tot= 1.8744 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2858 YY= -57.8918 ZZ= -60.6516 XY= 0.3506 XZ= -1.9491 YZ= 1.3227 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3239 YY= 0.7179 ZZ= -2.0419 XY= 0.3506 XZ= -1.9491 YZ= 1.3227 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1485 YYY= -6.5679 ZZZ= 4.9969 XYY= 2.1010 XXY= -3.2966 XXZ= 4.4554 XZZ= -1.2304 YZZ= 2.0455 YYZ= 3.0922 XYZ= 2.4050 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.7779 YYYY= -362.9799 ZZZZ= -288.8625 XXXY= -7.3061 XXXZ= 3.8858 YYYX= -6.2430 YYYZ= -8.9194 ZZZX= 2.2299 ZZZY= -3.1660 XXYY= -256.1778 XXZZ= -242.1149 YYZZ= -107.1085 XXYZ= -5.0603 YYXZ= 1.6787 ZZXY= 1.3733 N-N= 4.849812914879D+02 E-N=-2.446321157238D+03 KE= 6.240522636947D+02 Exact polarizability: 108.102 0.761 88.379 -0.593 2.840 80.798 Approx polarizability: 132.867 -0.456 124.620 -0.142 0.514 121.903 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010961 0.000009689 0.000003269 2 14 -0.000046277 -0.000002754 -0.000097603 3 6 0.001266331 0.004680278 -0.002306167 4 6 -0.001496363 -0.000741262 0.000290827 5 6 -0.000240128 0.000068659 0.000229564 6 1 0.000129979 -0.000171357 0.000075686 7 1 0.000093797 0.000097722 -0.000299298 8 1 0.000005835 0.000054162 -0.000220990 9 1 0.001543962 0.000671905 -0.000067466 10 1 -0.001816449 -0.003219346 0.004392250 11 1 0.000546838 -0.001451227 -0.002031339 12 9 -0.000003736 -0.000009908 0.000028751 13 6 -0.000011433 0.000087120 0.000059596 14 6 -0.000029133 -0.000058268 -0.000013015 15 1 0.000013198 -0.000011066 0.000042800 16 1 0.000042806 -0.000003688 -0.000030186 17 1 -0.000024697 0.000074816 -0.000000021 18 1 0.000033411 -0.000091566 -0.000000325 19 1 -0.000017213 0.000015918 -0.000056533 20 1 -0.000002841 0.000001157 -0.000002415 21 1 0.000001150 -0.000000981 0.000002614 ------------------------------------------------------------------- Cartesian Forces: Max 0.004680278 RMS 0.001086765 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 50 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.8965855483 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= 0.000012 -0.000077 0.000034 Rot= 1.000000 0.000015 -0.000001 -0.000003 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) = -626.034796329 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.50081926D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.47D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.90D+00 2.44D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.38D-02 2.40D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.68D-04 1.16D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.86D-07 4.55D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.42D-10 1.73D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.27D-13 4.93D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.28D-16 1.86D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.56 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. ********************************************************************** Alpha occ. eigenvalues -- -66.10932 -24.64785 -10.17180 -10.17093 -10.16602 Alpha occ. eigenvalues -- -10.16085 -10.15387 -10.15281 -5.27933 -3.64012 Alpha occ. eigenvalues -- -3.63665 -3.63592 -1.16475 -0.80774 -0.76043 Alpha occ. eigenvalues -- -0.71171 -0.65190 -0.62015 -0.56992 -0.51446 Alpha occ. eigenvalues -- -0.47214 -0.46745 -0.44923 -0.44089 -0.43023 Alpha occ. eigenvalues -- -0.41310 -0.40901 -0.39089 -0.37070 -0.36560 Alpha occ. eigenvalues -- -0.35561 -0.35474 -0.34008 -0.33054 -0.28831 Alpha occ. eigenvalues -- -0.28378 Alpha virt. eigenvalues -- -0.00751 0.00502 0.01395 0.01887 0.03323 Alpha virt. eigenvalues -- 0.03647 0.04066 0.05093 0.05546 0.05884 Alpha virt. eigenvalues -- 0.06264 0.07217 0.08210 0.08548 0.08831 Alpha virt. eigenvalues -- 0.09908 0.10334 0.10758 0.11361 0.11573 Alpha virt. eigenvalues -- 0.11923 0.12465 0.12818 0.13464 0.14438 Alpha virt. eigenvalues -- 0.14662 0.15224 0.15682 0.16228 0.16385 Alpha virt. eigenvalues -- 0.17193 0.18151 0.20088 0.20548 0.20809 Alpha virt. eigenvalues -- 0.21121 0.22858 0.22934 0.24343 0.24920 Alpha virt. eigenvalues -- 0.25704 0.26242 0.26752 0.28070 0.29502 Alpha virt. eigenvalues -- 0.30263 0.30515 0.30926 0.32895 0.33450 Alpha virt. eigenvalues -- 0.33964 0.35526 0.36190 0.36939 0.37648 Alpha virt. eigenvalues -- 0.39800 0.41170 0.42060 0.42234 0.43504 Alpha virt. eigenvalues -- 0.44436 0.46189 0.46709 0.47210 0.48898 Alpha virt. eigenvalues -- 0.51200 0.51354 0.52117 0.54729 0.55192 Alpha virt. eigenvalues -- 0.55728 0.57290 0.58148 0.60223 0.60964 Alpha virt. eigenvalues -- 0.62153 0.62995 0.63666 0.63893 0.65042 Alpha virt. eigenvalues -- 0.66334 0.67057 0.67295 0.70452 0.70810 Alpha virt. eigenvalues -- 0.71886 0.72170 0.73381 0.74200 0.75109 Alpha virt. eigenvalues -- 0.75406 0.76394 0.77445 0.80268 0.80933 Alpha virt. eigenvalues -- 0.83196 0.85846 0.86595 0.88229 0.89269 Alpha virt. eigenvalues -- 0.92239 0.94071 0.95513 0.97466 0.98420 Alpha virt. eigenvalues -- 1.03990 1.05352 1.06657 1.08560 1.09047 Alpha virt. eigenvalues -- 1.13093 1.14720 1.15532 1.18235 1.18952 Alpha virt. eigenvalues -- 1.23325 1.23891 1.25424 1.27063 1.28442 Alpha virt. eigenvalues -- 1.29374 1.31064 1.32934 1.35477 1.36896 Alpha virt. eigenvalues -- 1.38143 1.38571 1.39959 1.43552 1.44090 Alpha virt. eigenvalues -- 1.46139 1.47681 1.48672 1.51028 1.52508 Alpha virt. eigenvalues -- 1.57105 1.65088 1.68283 1.69323 1.72911 Alpha virt. eigenvalues -- 1.73762 1.77979 1.79983 1.80471 1.82335 Alpha virt. eigenvalues -- 1.84238 1.86510 1.87250 1.88372 1.89822 Alpha virt. eigenvalues -- 1.91671 1.93534 1.97999 1.99839 2.02024 Alpha virt. eigenvalues -- 2.02893 2.07596 2.09195 2.11978 2.14044 Alpha virt. eigenvalues -- 2.16119 2.18059 2.19527 2.21304 2.22793 Alpha virt. eigenvalues -- 2.23529 2.25735 2.27051 2.28545 2.30721 Alpha virt. eigenvalues -- 2.32524 2.33610 2.34610 2.37554 2.38450 Alpha virt. eigenvalues -- 2.39449 2.42694 2.43624 2.46483 2.47236 Alpha virt. eigenvalues -- 2.51736 2.56364 2.57082 2.60782 2.64458 Alpha virt. eigenvalues -- 2.70414 2.73811 2.75496 2.76763 2.78120 Alpha virt. eigenvalues -- 2.80011 2.80928 2.81545 2.83423 2.84839 Alpha virt. eigenvalues -- 2.87086 2.90097 2.91179 2.98218 3.03594 Alpha virt. eigenvalues -- 3.12018 3.20665 3.21835 3.23701 3.26730 Alpha virt. eigenvalues -- 3.27646 3.28682 3.29465 3.32901 3.35864 Alpha virt. eigenvalues -- 3.40586 3.41860 3.44024 3.44747 3.47431 Alpha virt. eigenvalues -- 3.49599 3.51032 3.52587 3.54721 3.55523 Alpha virt. eigenvalues -- 3.55926 3.58767 3.60670 3.60829 3.63620 Alpha virt. eigenvalues -- 3.65328 3.65831 3.69903 3.72961 3.74026 Alpha virt. eigenvalues -- 3.80141 3.81758 3.85811 3.90923 3.93678 Alpha virt. eigenvalues -- 4.18645 4.19393 4.20967 4.23130 4.23772 Alpha virt. eigenvalues -- 4.27483 4.30950 4.39583 4.41592 4.42239 Alpha virt. eigenvalues -- 4.46300 5.97214 6.40391 6.43808 6.49436 Alpha virt. eigenvalues -- 9.10153 9.10298 9.23263 9.27066 9.46467 Alpha virt. eigenvalues -- 11.54717 11.66560 11.74044 23.85099 23.89459 Alpha virt. eigenvalues -- 23.96268 23.99138 24.01441 24.04258 66.89344 Alpha virt. eigenvalues -- 141.47454 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.760844 0.238745 0.013563 -0.053827 0.042753 -0.024204 2 Si 0.238745 11.528963 0.295957 -0.062554 -0.043089 0.001708 3 C 0.013563 0.295957 5.743245 0.087550 -0.065514 0.012181 4 C -0.053827 -0.062554 0.087550 5.303602 0.124986 -0.032500 5 C 0.042753 -0.043089 -0.065514 0.124986 5.382204 0.399120 6 H -0.024204 0.001708 0.012181 -0.032500 0.399120 0.608638 7 H -0.081747 0.018666 -0.009951 -0.049340 0.463834 -0.040343 8 H -0.008253 0.014378 -0.070268 0.453729 -0.054713 -0.008767 9 H 0.018685 0.003573 -0.018724 0.396415 -0.042229 -0.000705 10 H -0.015074 -0.007011 0.400316 -0.057040 0.020249 -0.000146 11 H 0.000999 -0.034381 0.383011 -0.018390 0.013576 -0.000186 12 F 0.049142 0.290581 0.017534 -0.008300 -0.025316 -0.000070 13 C -0.030042 0.268220 -0.077879 0.071274 -0.017225 -0.000995 14 C 0.043130 -0.112897 -0.003703 0.004124 -0.016788 -0.000153 15 H -0.001444 -0.002856 -0.000621 -0.000457 -0.000467 0.000001 16 H 0.000495 0.007086 0.000727 0.000305 -0.000076 -0.000000 17 H -0.005018 0.000089 -0.002007 -0.000483 0.001961 0.000007 18 H -0.000488 -0.031484 -0.010933 0.001061 0.001516 0.000008 19 H -0.000904 0.001356 0.007565 -0.006365 -0.001765 0.000031 20 H 0.396448 -0.029308 -0.001258 0.014116 -0.015624 -0.001321 21 H 0.374024 -0.010461 -0.014395 0.013377 -0.035408 -0.012372 7 8 9 10 11 12 1 C -0.081747 -0.008253 0.018685 -0.015074 0.000999 0.049142 2 Si 0.018666 0.014378 0.003573 -0.007011 -0.034381 0.290581 3 C -0.009951 -0.070268 -0.018724 0.400316 0.383011 0.017534 4 C -0.049340 0.453729 0.396415 -0.057040 -0.018390 -0.008300 5 C 0.463834 -0.054713 -0.042229 0.020249 0.013576 -0.025316 6 H -0.040343 -0.008767 -0.000705 -0.000146 -0.000186 -0.000070 7 H 0.587927 0.007967 -0.007839 0.000831 -0.000244 -0.000653 8 H 0.007967 0.604720 -0.040428 0.007599 -0.010792 -0.000155 9 H -0.007839 -0.040428 0.604632 -0.011561 -0.000681 -0.000044 10 H 0.000831 0.007599 -0.011561 0.563450 -0.029673 -0.001510 11 H -0.000244 -0.010792 -0.000681 -0.029673 0.575018 0.000675 12 F -0.000653 -0.000155 -0.000044 -0.001510 0.000675 9.253124 13 C 0.000842 -0.001134 -0.001446 -0.001351 0.001493 -0.023594 14 C -0.000690 -0.000121 0.000346 -0.001709 0.002825 -0.020156 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003297 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000234 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000508 18 H 0.000003 0.000057 -0.000001 0.000030 0.001406 -0.003722 19 H 0.000000 0.000172 0.000021 0.000038 0.000428 0.002366 20 H -0.008446 -0.000138 -0.000177 0.000018 0.000007 -0.002597 21 H 0.007514 0.001018 -0.000135 -0.000134 -0.000177 0.000634 13 14 15 16 17 18 1 C -0.030042 0.043130 -0.001444 0.000495 -0.005018 -0.000488 2 Si 0.268220 -0.112897 -0.002856 0.007086 0.000089 -0.031484 3 C -0.077879 -0.003703 -0.000621 0.000727 -0.002007 -0.010933 4 C 0.071274 0.004124 -0.000457 0.000305 -0.000483 0.001061 5 C -0.017225 -0.016788 -0.000467 -0.000076 0.001961 0.001516 6 H -0.000995 -0.000153 0.000001 -0.000000 0.000007 0.000008 7 H 0.000842 -0.000690 0.000003 -0.000000 0.000006 0.000003 8 H -0.001134 -0.000121 0.000003 -0.000001 0.000010 0.000057 9 H -0.001446 0.000346 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001351 -0.001709 0.000006 0.000004 0.000001 0.000030 11 H 0.001493 0.002825 0.000005 -0.000015 0.000015 0.001406 12 F -0.023594 -0.020156 0.003297 -0.000234 -0.000508 -0.003722 13 C 5.538007 0.072799 -0.069312 -0.028842 -0.045750 0.413459 14 C 0.072799 5.339633 0.444933 0.396317 0.415602 -0.026780 15 H -0.069312 0.444933 0.547960 -0.031153 -0.031759 -0.005095 16 H -0.028842 0.396317 -0.031153 0.586893 -0.032748 -0.007438 17 H -0.045750 0.415602 -0.031759 -0.032748 0.577148 0.007487 18 H 0.413459 -0.026780 -0.005095 -0.007438 0.007487 0.572212 19 H 0.377872 -0.039677 0.007423 -0.007823 -0.005884 -0.035207 20 H -0.004156 0.001958 0.000073 0.000009 -0.000203 -0.000100 21 H 0.009818 -0.002896 0.000086 -0.000100 0.000592 -0.000046 19 20 21 1 C -0.000904 0.396448 0.374024 2 Si 0.001356 -0.029308 -0.010461 3 C 0.007565 -0.001258 -0.014395 4 C -0.006365 0.014116 0.013377 5 C -0.001765 -0.015624 -0.035408 6 H 0.000031 -0.001321 -0.012372 7 H 0.000000 -0.008446 0.007514 8 H 0.000172 -0.000138 0.001018 9 H 0.000021 -0.000177 -0.000135 10 H 0.000038 0.000018 -0.000134 11 H 0.000428 0.000007 -0.000177 12 F 0.002366 -0.002597 0.000634 13 C 0.377872 -0.004156 0.009818 14 C -0.039677 0.001958 -0.002896 15 H 0.007423 0.000073 0.000086 16 H -0.007823 0.000009 -0.000100 17 H -0.005884 -0.000203 0.000592 18 H -0.035207 -0.000100 -0.000046 19 H 0.579623 0.000100 -0.000067 20 H 0.000100 0.561049 -0.031824 21 H -0.000067 -0.031824 0.577964 Mulliken charges: 1 1 C -0.717827 2 Si 1.664721 3 C -0.686397 4 C -0.181283 5 C -0.131984 6 H 0.100069 7 H 0.111662 8 H 0.105117 9 H 0.100298 10 H 0.132668 11 H 0.115081 12 F -0.530494 13 C -0.452057 14 C -0.496096 15 H 0.139372 16 H 0.116595 17 H 0.121443 18 H 0.124055 19 H 0.120693 20 H 0.121375 21 H 0.122988 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473463 2 Si 1.664721 3 C -0.438648 4 C 0.024132 5 C 0.079746 12 F -0.530494 13 C -0.207309 14 C -0.118685 APT charges: 1 1 C -0.294091 2 Si 1.580996 3 C -0.287577 4 C 0.113327 5 C 0.120208 6 H -0.059529 7 H -0.039737 8 H -0.044833 9 H -0.053430 10 H -0.021686 11 H -0.004060 12 F -0.695333 13 C -0.276782 14 C 0.091213 15 H -0.007646 16 H -0.046776 17 H -0.015196 18 H -0.026082 19 H -0.013823 20 H -0.008646 21 H -0.010516 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313254 2 Si 1.580996 3 C -0.313322 4 C 0.015065 5 C 0.020942 12 F -0.695333 13 C -0.316688 14 C 0.021595 Electronic spatial extent (au): = 1312.8527 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3908 Y= 0.5089 Z= -1.7687 Tot= 1.8815 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2622 YY= -57.9337 ZZ= -60.6611 XY= 0.3389 XZ= -1.9423 YZ= 1.3264 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3568 YY= 0.6853 ZZ= -2.0421 XY= 0.3389 XZ= -1.9423 YZ= 1.3264 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0300 YYY= -6.3662 ZZZ= 4.9885 XYY= 2.1402 XXY= -3.2436 XXZ= 4.4288 XZZ= -1.2388 YZZ= 2.0700 YYZ= 3.0984 XYZ= 2.4055 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.0764 YYYY= -363.8009 ZZZZ= -289.0921 XXXY= -7.4910 XXXZ= 4.0464 YYYX= -6.5079 YYYZ= -8.9135 ZZZX= 2.3095 ZZZY= -3.1220 XXYY= -256.3046 XXZZ= -242.0792 YYZZ= -107.2029 XXYZ= -5.0537 YYXZ= 1.6626 ZZXY= 1.3428 N-N= 4.848965855483D+02 E-N=-2.446133202485D+03 KE= 6.240270189571D+02 Exact polarizability: 108.050 0.798 88.642 -0.674 2.771 81.003 Approx polarizability: 132.829 -0.434 124.936 -0.277 0.406 122.305 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011534 -0.000010409 -0.000002869 2 14 0.000047040 0.000002055 0.000099388 3 6 -0.001187577 -0.004481681 0.002120839 4 6 0.001523539 0.000749637 -0.000289725 5 6 0.000240080 -0.000069818 -0.000229837 6 1 -0.000130854 0.000170588 -0.000075428 7 1 -0.000094474 -0.000099805 0.000299918 8 1 -0.000005362 -0.000054329 0.000219738 9 1 -0.001569390 -0.000683956 0.000067260 10 1 0.001726058 0.003054221 -0.004167995 11 1 -0.000534474 0.001420276 0.001985473 12 9 0.000003642 0.000009217 -0.000029622 13 6 0.000011421 -0.000086265 -0.000059847 14 6 0.000028883 0.000059517 0.000013935 15 1 -0.000013425 0.000011724 -0.000042084 16 1 -0.000042848 0.000005530 0.000031068 17 1 0.000024174 -0.000073685 0.000001411 18 1 -0.000032725 0.000092711 -0.000000106 19 1 0.000017646 -0.000014389 0.000056613 20 1 0.000001947 -0.000002209 0.000003462 21 1 -0.000001767 0.000001071 -0.000001592 ------------------------------------------------------------------- Cartesian Forces: Max 0.004481681 RMS 0.001040464 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 50 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9397716976 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= 0.000028 -0.000081 0.000052 Rot= 1.000000 0.000019 0.000009 0.000007 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) = -626.034795262 A.U. after 8 cycles NFock= 8 Conv=0.27D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51548724D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.50D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.35D-02 2.39D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.21D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.88D-07 4.54D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.45D-10 1.68D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.29D-13 4.95D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.31D-16 1.90D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.50 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. ********************************************************************** Alpha occ. eigenvalues -- -66.10930 -24.64785 -10.17196 -10.17101 -10.16585 Alpha occ. eigenvalues -- -10.16094 -10.15276 -10.15259 -5.27931 -3.64010 Alpha occ. eigenvalues -- -3.63662 -3.63589 -1.16475 -0.80775 -0.76044 Alpha occ. eigenvalues -- -0.71205 -0.65214 -0.62025 -0.57009 -0.51462 Alpha occ. eigenvalues -- -0.47208 -0.46754 -0.44910 -0.44089 -0.43054 Alpha occ. eigenvalues -- -0.41328 -0.40912 -0.39092 -0.37091 -0.36562 Alpha occ. eigenvalues -- -0.35568 -0.35474 -0.34014 -0.33071 -0.28826 Alpha occ. eigenvalues -- -0.28371 Alpha virt. eigenvalues -- -0.00747 0.00510 0.01396 0.01892 0.03325 Alpha virt. eigenvalues -- 0.03647 0.04073 0.05094 0.05547 0.05893 Alpha virt. eigenvalues -- 0.06265 0.07220 0.08216 0.08561 0.08830 Alpha virt. eigenvalues -- 0.09916 0.10346 0.10764 0.11363 0.11572 Alpha virt. eigenvalues -- 0.11921 0.12461 0.12830 0.13477 0.14429 Alpha virt. eigenvalues -- 0.14668 0.15243 0.15678 0.16238 0.16381 Alpha virt. eigenvalues -- 0.17209 0.18188 0.20081 0.20552 0.20805 Alpha virt. eigenvalues -- 0.21172 0.22852 0.22933 0.24343 0.24934 Alpha virt. eigenvalues -- 0.25711 0.26266 0.26748 0.28084 0.29520 Alpha virt. eigenvalues -- 0.30321 0.30513 0.30927 0.32899 0.33451 Alpha virt. eigenvalues -- 0.33968 0.35541 0.36206 0.36946 0.37670 Alpha virt. eigenvalues -- 0.39794 0.41163 0.42059 0.42223 0.43503 Alpha virt. eigenvalues -- 0.44425 0.46188 0.46703 0.47219 0.48897 Alpha virt. eigenvalues -- 0.51201 0.51358 0.52134 0.54730 0.55174 Alpha virt. eigenvalues -- 0.55718 0.57297 0.58170 0.60240 0.60967 Alpha virt. eigenvalues -- 0.62164 0.63004 0.63683 0.63859 0.65075 Alpha virt. eigenvalues -- 0.66337 0.67033 0.67347 0.70542 0.70851 Alpha virt. eigenvalues -- 0.71905 0.72314 0.73415 0.74251 0.75137 Alpha virt. eigenvalues -- 0.75453 0.76419 0.77448 0.80258 0.80923 Alpha virt. eigenvalues -- 0.83217 0.85840 0.86596 0.88216 0.89279 Alpha virt. eigenvalues -- 0.92243 0.94066 0.95535 0.97472 0.98426 Alpha virt. eigenvalues -- 1.04008 1.05352 1.06671 1.08569 1.09026 Alpha virt. eigenvalues -- 1.13126 1.14705 1.15543 1.18222 1.18951 Alpha virt. eigenvalues -- 1.23330 1.23898 1.25447 1.27045 1.28442 Alpha virt. eigenvalues -- 1.29367 1.31075 1.32950 1.35483 1.36883 Alpha virt. eigenvalues -- 1.38139 1.38582 1.39958 1.43561 1.44080 Alpha virt. eigenvalues -- 1.46145 1.47691 1.48676 1.51044 1.52519 Alpha virt. eigenvalues -- 1.57126 1.65081 1.68301 1.69478 1.73001 Alpha virt. eigenvalues -- 1.73770 1.77938 1.80018 1.80553 1.82417 Alpha virt. eigenvalues -- 1.84308 1.86714 1.87280 1.88381 1.89869 Alpha virt. eigenvalues -- 1.91696 1.93555 1.97906 1.99992 2.02046 Alpha virt. eigenvalues -- 2.02920 2.07540 2.09212 2.12003 2.14110 Alpha virt. eigenvalues -- 2.16138 2.18009 2.19756 2.21572 2.22926 Alpha virt. eigenvalues -- 2.23720 2.25750 2.27067 2.28513 2.30708 Alpha virt. eigenvalues -- 2.32604 2.33668 2.35012 2.37621 2.38636 Alpha virt. eigenvalues -- 2.39606 2.42694 2.43815 2.46355 2.47430 Alpha virt. eigenvalues -- 2.51784 2.56427 2.57221 2.60950 2.64486 Alpha virt. eigenvalues -- 2.70392 2.73781 2.75549 2.76776 2.78124 Alpha virt. eigenvalues -- 2.80022 2.80954 2.81523 2.83494 2.84805 Alpha virt. eigenvalues -- 2.87132 2.90122 2.91210 2.98230 3.03596 Alpha virt. eigenvalues -- 3.12023 3.20694 3.21814 3.23700 3.26706 Alpha virt. eigenvalues -- 3.27613 3.28637 3.29492 3.32891 3.35981 Alpha virt. eigenvalues -- 3.40573 3.41915 3.43985 3.44749 3.47408 Alpha virt. eigenvalues -- 3.49562 3.51074 3.52640 3.54727 3.55464 Alpha virt. eigenvalues -- 3.55920 3.58779 3.60675 3.60847 3.63597 Alpha virt. eigenvalues -- 3.65321 3.65850 3.69934 3.72943 3.73947 Alpha virt. eigenvalues -- 3.80096 3.81744 3.85889 3.90941 3.93720 Alpha virt. eigenvalues -- 4.18890 4.19631 4.21130 4.23174 4.24065 Alpha virt. eigenvalues -- 4.27829 4.31108 4.39634 4.41685 4.42216 Alpha virt. eigenvalues -- 4.46364 5.97224 6.40392 6.43810 6.49439 Alpha virt. eigenvalues -- 9.10154 9.10298 9.23273 9.27078 9.46468 Alpha virt. eigenvalues -- 11.54710 11.66558 11.74046 23.85190 23.89462 Alpha virt. eigenvalues -- 23.96547 23.99494 24.01521 24.04340 66.89347 Alpha virt. eigenvalues -- 141.47458 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.760291 0.238973 0.014391 -0.053989 0.042878 -0.024244 2 Si 0.238973 11.528963 0.297801 -0.063287 -0.043064 0.001758 3 C 0.014391 0.297801 5.729879 0.092532 -0.067183 0.012145 4 C -0.053989 -0.063287 0.092532 5.301114 0.125939 -0.032612 5 C 0.042878 -0.043064 -0.067183 0.125939 5.382187 0.399160 6 H -0.024244 0.001758 0.012145 -0.032612 0.399160 0.608668 7 H -0.081724 0.018629 -0.009784 -0.049558 0.463835 -0.040300 8 H -0.008221 0.014331 -0.070026 0.453372 -0.054570 -0.008770 9 H 0.018776 0.003662 -0.018886 0.396450 -0.042629 -0.000700 10 H -0.015269 -0.006554 0.400881 -0.056365 0.020252 -0.000147 11 H 0.000971 -0.034237 0.383667 -0.018206 0.013571 -0.000185 12 F 0.049248 0.290546 0.017385 -0.008268 -0.025308 -0.000070 13 C -0.030276 0.267700 -0.077706 0.071169 -0.016879 -0.001001 14 C 0.042901 -0.112654 -0.003689 0.004080 -0.016662 -0.000152 15 H -0.001429 -0.002790 -0.000604 -0.000461 -0.000462 0.000001 16 H 0.000486 0.007093 0.000735 0.000304 -0.000076 -0.000000 17 H -0.004965 -0.000050 -0.002043 -0.000469 0.001949 0.000007 18 H -0.000469 -0.031840 -0.011049 0.001122 0.001494 0.000008 19 H -0.000852 0.001358 0.007550 -0.006395 -0.001719 0.000031 20 H 0.396516 -0.029317 -0.001293 0.014163 -0.015660 -0.001319 21 H 0.374005 -0.010411 -0.014241 0.013291 -0.035427 -0.012368 7 8 9 10 11 12 1 C -0.081724 -0.008221 0.018776 -0.015269 0.000971 0.049248 2 Si 0.018629 0.014331 0.003662 -0.006554 -0.034237 0.290546 3 C -0.009784 -0.070026 -0.018886 0.400881 0.383667 0.017385 4 C -0.049558 0.453372 0.396450 -0.056365 -0.018206 -0.008268 5 C 0.463835 -0.054570 -0.042629 0.020252 0.013571 -0.025308 6 H -0.040300 -0.008770 -0.000700 -0.000147 -0.000185 -0.000070 7 H 0.587985 0.007968 -0.007832 0.000813 -0.000246 -0.000653 8 H 0.007968 0.604667 -0.040334 0.007614 -0.010806 -0.000154 9 H -0.007832 -0.040334 0.604930 -0.011537 -0.000669 -0.000045 10 H 0.000813 0.007614 -0.011537 0.563006 -0.030080 -0.001550 11 H -0.000246 -0.010806 -0.000669 -0.030080 0.575106 0.000668 12 F -0.000653 -0.000154 -0.000045 -0.001550 0.000668 9.253105 13 C 0.000834 -0.001130 -0.001453 -0.001274 0.001487 -0.023652 14 C -0.000692 -0.000122 0.000348 -0.001717 0.002826 -0.020114 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003277 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000234 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000507 18 H 0.000003 0.000057 -0.000001 0.000029 0.001409 -0.003678 19 H 0.000001 0.000172 0.000022 0.000037 0.000440 0.002363 20 H -0.008447 -0.000140 -0.000178 0.000020 0.000007 -0.002606 21 H 0.007514 0.001014 -0.000134 -0.000136 -0.000177 0.000630 13 14 15 16 17 18 1 C -0.030276 0.042901 -0.001429 0.000486 -0.004965 -0.000469 2 Si 0.267700 -0.112654 -0.002790 0.007093 -0.000050 -0.031840 3 C -0.077706 -0.003689 -0.000604 0.000735 -0.002043 -0.011049 4 C 0.071169 0.004080 -0.000461 0.000304 -0.000469 0.001122 5 C -0.016879 -0.016662 -0.000462 -0.000076 0.001949 0.001494 6 H -0.001001 -0.000152 0.000001 -0.000000 0.000007 0.000008 7 H 0.000834 -0.000692 0.000003 -0.000000 0.000006 0.000003 8 H -0.001130 -0.000122 0.000003 -0.000001 0.000010 0.000057 9 H -0.001453 0.000348 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001274 -0.001717 0.000006 0.000004 0.000001 0.000029 11 H 0.001487 0.002826 0.000005 -0.000015 0.000015 0.001409 12 F -0.023652 -0.020114 0.003277 -0.000234 -0.000507 -0.003678 13 C 5.539556 0.073344 -0.069201 -0.028626 -0.046008 0.412973 14 C 0.073344 5.337782 0.445037 0.396252 0.415835 -0.026842 15 H -0.069201 0.445037 0.547718 -0.031195 -0.031760 -0.005098 16 H -0.028626 0.396252 -0.031195 0.586816 -0.032749 -0.007457 17 H -0.046008 0.415835 -0.031760 -0.032749 0.577447 0.007476 18 H 0.412973 -0.026842 -0.005098 -0.007457 0.007476 0.573116 19 H 0.377874 -0.039312 0.007439 -0.007819 -0.005877 -0.035163 20 H -0.004153 0.001967 0.000071 0.000009 -0.000203 -0.000100 21 H 0.009749 -0.002903 0.000087 -0.000100 0.000594 -0.000045 19 20 21 1 C -0.000852 0.396516 0.374005 2 Si 0.001358 -0.029317 -0.010411 3 C 0.007550 -0.001293 -0.014241 4 C -0.006395 0.014163 0.013291 5 C -0.001719 -0.015660 -0.035427 6 H 0.000031 -0.001319 -0.012368 7 H 0.000001 -0.008447 0.007514 8 H 0.000172 -0.000140 0.001014 9 H 0.000022 -0.000178 -0.000134 10 H 0.000037 0.000020 -0.000136 11 H 0.000440 0.000007 -0.000177 12 F 0.002363 -0.002606 0.000630 13 C 0.377874 -0.004153 0.009749 14 C -0.039312 0.001967 -0.002903 15 H 0.007439 0.000071 0.000087 16 H -0.007819 0.000009 -0.000100 17 H -0.005877 -0.000203 0.000594 18 H -0.035163 -0.000100 -0.000045 19 H 0.578955 0.000098 -0.000058 20 H 0.000098 0.561016 -0.031828 21 H -0.000058 -0.031828 0.578034 Mulliken charges: 1 1 C -0.717995 2 Si 1.663390 3 C -0.680463 4 C -0.183926 5 C -0.131624 6 H 0.100090 7 H 0.111645 8 H 0.105066 9 H 0.100210 10 H 0.131967 11 H 0.114449 12 F -0.530385 13 C -0.453324 14 C -0.495513 15 H 0.139353 16 H 0.116574 17 H 0.121290 18 H 0.124056 19 H 0.120857 20 H 0.121376 21 H 0.122911 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473709 2 Si 1.663390 3 C -0.434048 4 C 0.021349 5 C 0.080111 12 F -0.530385 13 C -0.208412 14 C -0.118296 APT charges: 1 1 C -0.294429 2 Si 1.580947 3 C -0.291163 4 C 0.115250 5 C 0.120493 6 H -0.059712 7 H -0.039904 8 H -0.044885 9 H -0.054450 10 H -0.019745 11 H -0.002907 12 F -0.695320 13 C -0.276128 14 C 0.090547 15 H -0.007190 16 H -0.046454 17 H -0.015496 18 H -0.027820 19 H -0.012570 20 H -0.008660 21 H -0.010404 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313493 2 Si 1.580947 3 C -0.313814 4 C 0.015915 5 C 0.020877 12 F -0.695320 13 C -0.316518 14 C 0.021407 Electronic spatial extent (au): = 1312.7522 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3885 Y= 0.5079 Z= -1.7690 Tot= 1.8810 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2712 YY= -57.9193 ZZ= -60.6500 XY= 0.3533 XZ= -1.9471 YZ= 1.3219 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3423 YY= 0.6942 ZZ= -2.0365 XY= 0.3533 XZ= -1.9471 YZ= 1.3219 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1168 YYY= -6.4415 ZZZ= 4.9700 XYY= 2.1037 XXY= -3.2522 XXZ= 4.4444 XZZ= -1.2317 YZZ= 2.0703 YYZ= 3.0970 XYZ= 2.4007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.2238 YYYY= -363.5662 ZZZZ= -288.7772 XXXY= -7.2843 XXXZ= 3.9895 YYYX= -6.3079 YYYZ= -8.9501 ZZZX= 2.2552 ZZZY= -3.1785 XXYY= -256.3015 XXZZ= -242.0624 YYZZ= -107.1600 XXYZ= -5.0711 YYXZ= 1.6815 ZZXY= 1.3935 N-N= 4.849397716976D+02 E-N=-2.446229442764D+03 KE= 6.240403158223D+02 Exact polarizability: 108.079 0.719 88.635 -0.657 2.838 80.787 Approx polarizability: 132.848 -0.523 124.982 -0.256 0.516 121.905 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000075204 -0.000158844 0.000054785 2 14 0.000054879 -0.000115725 0.000086992 3 6 0.000011219 0.000053890 -0.000037062 4 6 0.000063089 0.000022053 0.000007559 5 6 -0.000063223 0.000135961 -0.000121465 6 1 0.000088564 -0.000114597 0.000042807 7 1 -0.000024937 -0.000022144 0.000077061 8 1 0.000001230 0.000004649 -0.000010495 9 1 -0.000067347 -0.000027511 0.000002187 10 1 -0.000012959 -0.000031393 0.000040466 11 1 0.000006730 -0.000010331 -0.000011658 12 9 -0.000005737 0.000016705 -0.000023951 13 6 0.002449797 -0.005107646 0.003471539 14 6 -0.001034668 0.001094555 -0.000698082 15 1 0.000309730 -0.000262368 0.001116739 16 1 0.000469975 -0.000018702 -0.000399281 17 1 0.000262940 -0.000829045 -0.000005896 18 1 -0.001569349 0.004386362 0.000152719 19 1 -0.000928834 0.000815025 -0.003690727 20 1 0.000026711 0.000063089 0.000097952 21 1 0.000037396 0.000106014 -0.000152190 ------------------------------------------------------------------- Cartesian Forces: Max 0.005107646 RMS 0.001171854 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 51 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9380837396 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= -0.000028 0.000081 -0.000052 Rot= 1.000000 -0.000019 -0.000009 -0.000007 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) = -626.034794758 A.U. after 8 cycles NFock= 8 Conv=0.28D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51786598D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.45D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.89D+00 2.42D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.38D-02 2.39D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.15D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.86D-07 4.59D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.40D-10 1.72D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.26D-13 4.91D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.25D-16 1.80D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.49 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. ********************************************************************** Alpha occ. eigenvalues -- -66.10930 -24.64789 -10.17198 -10.17098 -10.16612 Alpha occ. eigenvalues -- -10.16068 -10.15284 -10.15262 -5.27931 -3.64010 Alpha occ. eigenvalues -- -3.63662 -3.63590 -1.16480 -0.80773 -0.76045 Alpha occ. eigenvalues -- -0.71201 -0.65206 -0.62031 -0.57004 -0.51459 Alpha occ. eigenvalues -- -0.47205 -0.46749 -0.44939 -0.44089 -0.43051 Alpha occ. eigenvalues -- -0.41332 -0.40896 -0.39081 -0.37112 -0.36571 Alpha occ. eigenvalues -- -0.35554 -0.35470 -0.34002 -0.33067 -0.28829 Alpha occ. eigenvalues -- -0.28374 Alpha virt. eigenvalues -- -0.00751 0.00507 0.01397 0.01888 0.03326 Alpha virt. eigenvalues -- 0.03667 0.04071 0.05092 0.05548 0.05896 Alpha virt. eigenvalues -- 0.06266 0.07216 0.08213 0.08566 0.08836 Alpha virt. eigenvalues -- 0.09908 0.10347 0.10759 0.11361 0.11566 Alpha virt. eigenvalues -- 0.11925 0.12476 0.12815 0.13468 0.14444 Alpha virt. eigenvalues -- 0.14677 0.15235 0.15693 0.16221 0.16411 Alpha virt. eigenvalues -- 0.17187 0.18149 0.20079 0.20542 0.20806 Alpha virt. eigenvalues -- 0.21150 0.22858 0.22949 0.24358 0.24928 Alpha virt. eigenvalues -- 0.25706 0.26258 0.26771 0.28078 0.29528 Alpha virt. eigenvalues -- 0.30322 0.30515 0.30930 0.32899 0.33456 Alpha virt. eigenvalues -- 0.33970 0.35512 0.36176 0.36938 0.37646 Alpha virt. eigenvalues -- 0.39799 0.41191 0.42063 0.42247 0.43499 Alpha virt. eigenvalues -- 0.44426 0.46188 0.46717 0.47212 0.48908 Alpha virt. eigenvalues -- 0.51201 0.51334 0.52129 0.54711 0.55204 Alpha virt. eigenvalues -- 0.55733 0.57294 0.58131 0.60239 0.61013 Alpha virt. eigenvalues -- 0.62141 0.62985 0.63682 0.63861 0.65071 Alpha virt. eigenvalues -- 0.66347 0.67106 0.67308 0.70559 0.70845 Alpha virt. eigenvalues -- 0.71897 0.72282 0.73416 0.74232 0.75096 Alpha virt. eigenvalues -- 0.75448 0.76400 0.77442 0.80270 0.80942 Alpha virt. eigenvalues -- 0.83225 0.85847 0.86577 0.88242 0.89267 Alpha virt. eigenvalues -- 0.92240 0.94079 0.95534 0.97458 0.98422 Alpha virt. eigenvalues -- 1.04011 1.05327 1.06663 1.08559 1.09056 Alpha virt. eigenvalues -- 1.13122 1.14732 1.15511 1.18234 1.18948 Alpha virt. eigenvalues -- 1.23306 1.23885 1.25447 1.27077 1.28441 Alpha virt. eigenvalues -- 1.29370 1.31078 1.32944 1.35469 1.36869 Alpha virt. eigenvalues -- 1.38139 1.38568 1.39956 1.43552 1.44085 Alpha virt. eigenvalues -- 1.46121 1.47678 1.48679 1.51026 1.52498 Alpha virt. eigenvalues -- 1.57123 1.65137 1.68283 1.69487 1.72925 Alpha virt. eigenvalues -- 1.73792 1.77967 1.80028 1.80527 1.82439 Alpha virt. eigenvalues -- 1.84274 1.86670 1.87271 1.88362 1.89882 Alpha virt. eigenvalues -- 1.91663 1.93566 1.98132 1.99785 2.02086 Alpha virt. eigenvalues -- 2.02906 2.07665 2.09203 2.11980 2.14058 Alpha virt. eigenvalues -- 2.16130 2.18212 2.19611 2.21526 2.22776 Alpha virt. eigenvalues -- 2.23669 2.25744 2.27210 2.28615 2.30685 Alpha virt. eigenvalues -- 2.32604 2.33626 2.35008 2.37544 2.38635 Alpha virt. eigenvalues -- 2.39604 2.42698 2.43590 2.46672 2.47195 Alpha virt. eigenvalues -- 2.51844 2.56400 2.57173 2.60851 2.64449 Alpha virt. eigenvalues -- 2.70434 2.73808 2.75537 2.76773 2.78089 Alpha virt. eigenvalues -- 2.79992 2.80937 2.81557 2.83466 2.84853 Alpha virt. eigenvalues -- 2.87095 2.90118 2.91206 2.98221 3.03605 Alpha virt. eigenvalues -- 3.12032 3.20595 3.21797 3.23712 3.26840 Alpha virt. eigenvalues -- 3.27678 3.28707 3.29431 3.32941 3.35964 Alpha virt. eigenvalues -- 3.40611 3.41853 3.44052 3.44712 3.47411 Alpha virt. eigenvalues -- 3.49571 3.51082 3.52566 3.54712 3.55494 Alpha virt. eigenvalues -- 3.55910 3.58772 3.60683 3.60859 3.63609 Alpha virt. eigenvalues -- 3.65375 3.65876 3.69904 3.72948 3.73963 Alpha virt. eigenvalues -- 3.80076 3.81720 3.85834 3.90912 3.93769 Alpha virt. eigenvalues -- 4.18907 4.19787 4.21158 4.23123 4.23728 Alpha virt. eigenvalues -- 4.27782 4.31081 4.39728 4.41620 4.42205 Alpha virt. eigenvalues -- 4.46356 5.97231 6.40389 6.43803 6.49431 Alpha virt. eigenvalues -- 9.10149 9.10295 9.23267 9.27059 9.46464 Alpha virt. eigenvalues -- 11.54715 11.66562 11.74034 23.85175 23.89623 Alpha virt. eigenvalues -- 23.96504 23.99466 24.01434 24.04312 66.89342 Alpha virt. eigenvalues -- 141.47463 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.761972 0.238488 0.013941 -0.053432 0.041606 -0.024149 2 Si 0.238488 11.529556 0.297629 -0.063249 -0.042573 0.001718 3 C 0.013941 0.297629 5.729319 0.093072 -0.066784 0.012171 4 C -0.053432 -0.063249 0.093072 5.301094 0.124730 -0.032618 5 C 0.041606 -0.042573 -0.066784 0.124730 5.384151 0.399139 6 H -0.024149 0.001718 0.012171 -0.032618 0.399139 0.608611 7 H -0.081782 0.018616 -0.009850 -0.049514 0.463902 -0.040317 8 H -0.008252 0.014290 -0.070024 0.453423 -0.054523 -0.008768 9 H 0.018774 0.003672 -0.018875 0.396376 -0.042613 -0.000698 10 H -0.015219 -0.006625 0.400738 -0.056203 0.020167 -0.000147 11 H 0.000939 -0.034189 0.383726 -0.018294 0.013630 -0.000186 12 F 0.049239 0.290394 0.017223 -0.008110 -0.025434 -0.000069 13 C -0.029835 0.268327 -0.077087 0.070872 -0.017375 -0.000995 14 C 0.043164 -0.112851 -0.003775 0.004173 -0.016889 -0.000152 15 H -0.001463 -0.002910 -0.000638 -0.000455 -0.000473 0.000001 16 H 0.000513 0.007033 0.000723 0.000310 -0.000077 -0.000000 17 H -0.005079 0.000280 -0.001960 -0.000509 0.001977 0.000007 18 H -0.000525 -0.030994 -0.010793 0.000942 0.001565 0.000008 19 H -0.000946 0.001339 0.007443 -0.006273 -0.001820 0.000031 20 H 0.396402 -0.029277 -0.001274 0.014141 -0.015668 -0.001317 21 H 0.373991 -0.010583 -0.014346 0.013463 -0.035468 -0.012368 7 8 9 10 11 12 1 C -0.081782 -0.008252 0.018774 -0.015219 0.000939 0.049239 2 Si 0.018616 0.014290 0.003672 -0.006625 -0.034189 0.290394 3 C -0.009850 -0.070024 -0.018875 0.400738 0.383726 0.017223 4 C -0.049514 0.453423 0.396376 -0.056203 -0.018294 -0.008110 5 C 0.463902 -0.054523 -0.042613 0.020167 0.013630 -0.025434 6 H -0.040317 -0.008768 -0.000698 -0.000147 -0.000186 -0.000069 7 H 0.588044 0.007965 -0.007836 0.000815 -0.000246 -0.000649 8 H 0.007965 0.604575 -0.040329 0.007613 -0.010805 -0.000154 9 H -0.007836 -0.040329 0.604969 -0.011543 -0.000669 -0.000045 10 H 0.000815 0.007613 -0.011543 0.563080 -0.030098 -0.001544 11 H -0.000246 -0.010805 -0.000669 -0.030098 0.575133 0.000670 12 F -0.000649 -0.000154 -0.000045 -0.001544 0.000670 9.253295 13 C 0.000846 -0.001126 -0.001453 -0.001244 0.001446 -0.023348 14 C -0.000692 -0.000121 0.000348 -0.001712 0.002820 -0.020261 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003317 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000235 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000509 18 H 0.000003 0.000058 -0.000001 0.000029 0.001408 -0.003767 19 H 0.000000 0.000169 0.000022 0.000038 0.000426 0.002369 20 H -0.008454 -0.000139 -0.000178 0.000020 0.000007 -0.002595 21 H 0.007511 0.001011 -0.000134 -0.000136 -0.000176 0.000631 13 14 15 16 17 18 1 C -0.029835 0.043164 -0.001463 0.000513 -0.005079 -0.000525 2 Si 0.268327 -0.112851 -0.002910 0.007033 0.000280 -0.030994 3 C -0.077087 -0.003775 -0.000638 0.000723 -0.001960 -0.010793 4 C 0.070872 0.004173 -0.000455 0.000310 -0.000509 0.000942 5 C -0.017375 -0.016889 -0.000473 -0.000077 0.001977 0.001565 6 H -0.000995 -0.000152 0.000001 -0.000000 0.000007 0.000008 7 H 0.000846 -0.000692 0.000003 -0.000000 0.000006 0.000003 8 H -0.001126 -0.000121 0.000003 -0.000001 0.000010 0.000058 9 H -0.001453 0.000348 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001244 -0.001712 0.000006 0.000004 0.000001 0.000029 11 H 0.001446 0.002820 0.000005 -0.000015 0.000015 0.001408 12 F -0.023348 -0.020261 0.003317 -0.000235 -0.000509 -0.003767 13 C 5.536083 0.072252 -0.069449 -0.028918 -0.045569 0.413821 14 C 0.072252 5.341051 0.444881 0.396306 0.415438 -0.026687 15 H -0.069449 0.444881 0.548226 -0.031114 -0.031761 -0.005091 16 H -0.028918 0.396306 -0.031114 0.586985 -0.032753 -0.007419 17 H -0.045569 0.415438 -0.031761 -0.032753 0.576831 0.007499 18 H 0.413821 -0.026687 -0.005091 -0.007419 0.007499 0.571418 19 H 0.377914 -0.039947 0.007408 -0.007830 -0.005889 -0.035263 20 H -0.004193 0.001976 0.000074 0.000008 -0.000204 -0.000101 21 H 0.009896 -0.002927 0.000086 -0.000100 0.000593 -0.000048 19 20 21 1 C -0.000946 0.396402 0.373991 2 Si 0.001339 -0.029277 -0.010583 3 C 0.007443 -0.001274 -0.014346 4 C -0.006273 0.014141 0.013463 5 C -0.001820 -0.015668 -0.035468 6 H 0.000031 -0.001317 -0.012368 7 H 0.000000 -0.008454 0.007511 8 H 0.000169 -0.000139 0.001011 9 H 0.000022 -0.000178 -0.000134 10 H 0.000038 0.000020 -0.000136 11 H 0.000426 0.000007 -0.000176 12 F 0.002369 -0.002595 0.000631 13 C 0.377914 -0.004193 0.009896 14 C -0.039947 0.001976 -0.002927 15 H 0.007408 0.000074 0.000086 16 H -0.007830 0.000008 -0.000100 17 H -0.005889 -0.000204 0.000593 18 H -0.035263 -0.000101 -0.000048 19 H 0.580322 0.000102 -0.000074 20 H 0.000102 0.561097 -0.031802 21 H -0.000074 -0.031802 0.577930 Mulliken charges: 1 1 C -0.718346 2 Si 1.661908 3 C -0.680579 4 C -0.183937 5 C -0.131171 6 H 0.100097 7 H 0.111630 8 H 0.105127 9 H 0.100214 10 H 0.131959 11 H 0.114452 12 F -0.530417 13 C -0.450865 14 C -0.496395 15 H 0.139343 16 H 0.116581 17 H 0.121576 18 H 0.123935 19 H 0.120459 20 H 0.121376 21 H 0.123053 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473917 2 Si 1.661908 3 C -0.434168 4 C 0.021404 5 C 0.080557 12 F -0.530417 13 C -0.206471 14 C -0.118896 APT charges: 1 1 C -0.293915 2 Si 1.581368 3 C -0.291210 4 C 0.115279 5 C 0.120430 6 H -0.059510 7 H -0.039948 8 H -0.044819 9 H -0.054514 10 H -0.019806 11 H -0.002922 12 F -0.695977 13 C -0.277455 14 C 0.091716 15 H -0.008082 16 H -0.047046 17 H -0.014843 18 H -0.024340 19 H -0.015122 20 H -0.008665 21 H -0.010618 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313198 2 Si 1.581368 3 C -0.313939 4 C 0.015945 5 C 0.020972 12 F -0.695977 13 C -0.316917 14 C 0.021746 Electronic spatial extent (au): = 1312.7543 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3870 Y= 0.5009 Z= -1.7647 Tot= 1.8748 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2766 YY= -57.9060 ZZ= -60.6630 XY= 0.3370 XZ= -1.9442 YZ= 1.3269 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3386 YY= 0.7092 ZZ= -2.0478 XY= 0.3370 XZ= -1.9442 YZ= 1.3269 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0619 YYY= -6.4928 ZZZ= 5.0164 XYY= 2.1367 XXY= -3.2877 XXZ= 4.4405 XZZ= -1.2378 YZZ= 2.0455 YYZ= 3.0942 XYZ= 2.4096 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.6258 YYYY= -363.2136 ZZZZ= -289.1795 XXXY= -7.5077 XXXZ= 3.9425 YYYX= -6.4397 YYYZ= -8.8844 ZZZX= 2.2848 ZZZY= -3.1108 XXYY= -256.1804 XXZZ= -242.1327 YYZZ= -107.1522 XXYZ= -5.0443 YYXZ= 1.6600 ZZXY= 1.3237 N-N= 4.849380837396D+02 E-N=-2.446224860915D+03 KE= 6.240389825385D+02 Exact polarizability: 108.073 0.838 88.386 -0.609 2.774 81.015 Approx polarizability: 132.848 -0.370 124.575 -0.162 0.406 122.302 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000074964 0.000158315 -0.000054132 2 14 -0.000055797 0.000114391 -0.000086820 3 6 -0.000010630 -0.000054156 0.000035813 4 6 -0.000062789 -0.000022542 -0.000008175 5 6 0.000062965 -0.000137361 0.000121548 6 1 -0.000089234 0.000113724 -0.000042341 7 1 0.000024487 0.000020378 -0.000077111 8 1 -0.000000941 -0.000004481 0.000010125 9 1 0.000067699 0.000026605 -0.000003237 10 1 0.000013618 0.000030458 -0.000041935 11 1 -0.000005733 0.000010686 0.000010290 12 9 0.000005847 -0.000017382 0.000023142 13 6 -0.002482234 0.005297432 -0.003320235 14 6 0.001028628 -0.001101560 0.000686025 15 1 -0.000306681 0.000260150 -0.001103150 16 1 -0.000467520 0.000020460 0.000397926 17 1 -0.000266059 0.000837808 0.000007463 18 1 0.001641177 -0.004595075 -0.000164714 19 1 0.000893766 -0.000788091 0.003553353 20 1 -0.000027528 -0.000064011 -0.000096802 21 1 -0.000038005 -0.000105749 0.000152967 ------------------------------------------------------------------- Cartesian Forces: Max 0.005297432 RMS 0.001185854 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 51 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.8818194205 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= -0.000114 0.000023 -0.000028 Rot= 1.000000 0.000019 -0.000000 0.000002 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) = -626.034795150 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51830810D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.80D+01 1.47D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.89D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.41D-02 2.40D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.70D-04 1.23D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.95D-07 4.62D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.48D-10 1.71D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.29D-13 4.93D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.34D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.63 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. ********************************************************************** Alpha occ. eigenvalues -- -66.10939 -24.64793 -10.17258 -10.17152 -10.16604 Alpha occ. eigenvalues -- -10.16088 -10.15311 -10.15299 -5.27940 -3.64019 Alpha occ. eigenvalues -- -3.63671 -3.63599 -1.16484 -0.80772 -0.76047 Alpha occ. eigenvalues -- -0.71182 -0.65181 -0.62022 -0.56973 -0.51460 Alpha occ. eigenvalues -- -0.47170 -0.46713 -0.44922 -0.44097 -0.43047 Alpha occ. eigenvalues -- -0.41329 -0.40909 -0.39085 -0.37098 -0.36565 Alpha occ. eigenvalues -- -0.35561 -0.35460 -0.33993 -0.33081 -0.28829 Alpha occ. eigenvalues -- -0.28363 Alpha virt. eigenvalues -- -0.00758 0.00499 0.01393 0.01888 0.03311 Alpha virt. eigenvalues -- 0.03649 0.04062 0.05090 0.05541 0.05887 Alpha virt. eigenvalues -- 0.06256 0.07213 0.08210 0.08554 0.08828 Alpha virt. eigenvalues -- 0.09908 0.10342 0.10758 0.11354 0.11555 Alpha virt. eigenvalues -- 0.11915 0.12464 0.12809 0.13466 0.14440 Alpha virt. eigenvalues -- 0.14670 0.15226 0.15677 0.16228 0.16375 Alpha virt. eigenvalues -- 0.17180 0.18152 0.20042 0.20536 0.20795 Alpha virt. eigenvalues -- 0.21124 0.22832 0.22934 0.24305 0.24886 Alpha virt. eigenvalues -- 0.25687 0.26257 0.26753 0.28073 0.29521 Alpha virt. eigenvalues -- 0.30299 0.30507 0.30928 0.32899 0.33454 Alpha virt. eigenvalues -- 0.33970 0.35522 0.36185 0.36934 0.37657 Alpha virt. eigenvalues -- 0.39796 0.41175 0.42052 0.42230 0.43498 Alpha virt. eigenvalues -- 0.44418 0.46179 0.46700 0.47226 0.48887 Alpha virt. eigenvalues -- 0.51195 0.51337 0.52085 0.54710 0.55180 Alpha virt. eigenvalues -- 0.55704 0.57276 0.58142 0.60236 0.60945 Alpha virt. eigenvalues -- 0.62135 0.62989 0.63633 0.63727 0.65002 Alpha virt. eigenvalues -- 0.66313 0.67054 0.67286 0.70511 0.70834 Alpha virt. eigenvalues -- 0.71884 0.72251 0.73406 0.74229 0.75079 Alpha virt. eigenvalues -- 0.75413 0.76371 0.77450 0.80232 0.80931 Alpha virt. eigenvalues -- 0.83216 0.85839 0.86588 0.88225 0.89267 Alpha virt. eigenvalues -- 0.92260 0.94073 0.95535 0.97451 0.98403 Alpha virt. eigenvalues -- 1.03996 1.05324 1.06638 1.08530 1.09014 Alpha virt. eigenvalues -- 1.13108 1.14723 1.15511 1.18225 1.18929 Alpha virt. eigenvalues -- 1.23312 1.23877 1.25419 1.27053 1.28437 Alpha virt. eigenvalues -- 1.29376 1.31063 1.32920 1.35459 1.36853 Alpha virt. eigenvalues -- 1.38121 1.38575 1.39939 1.43541 1.44065 Alpha virt. eigenvalues -- 1.46121 1.47667 1.48664 1.51022 1.52485 Alpha virt. eigenvalues -- 1.57089 1.65079 1.68198 1.69410 1.72939 Alpha virt. eigenvalues -- 1.73768 1.77841 1.79987 1.80470 1.82405 Alpha virt. eigenvalues -- 1.84296 1.86642 1.87222 1.88337 1.89788 Alpha virt. eigenvalues -- 1.91648 1.93498 1.97978 1.99843 2.01817 Alpha virt. eigenvalues -- 2.02818 2.07476 2.09107 2.11933 2.13839 Alpha virt. eigenvalues -- 2.16054 2.18020 2.19628 2.21408 2.22685 Alpha virt. eigenvalues -- 2.23566 2.25627 2.26798 2.28514 2.30452 Alpha virt. eigenvalues -- 2.32526 2.33610 2.34863 2.37546 2.38512 Alpha virt. eigenvalues -- 2.39438 2.42519 2.43603 2.46409 2.47166 Alpha virt. eigenvalues -- 2.51616 2.56147 2.57051 2.60788 2.64461 Alpha virt. eigenvalues -- 2.70410 2.73791 2.75597 2.76691 2.78169 Alpha virt. eigenvalues -- 2.79968 2.80911 2.81588 2.83471 2.84810 Alpha virt. eigenvalues -- 2.87082 2.90131 2.91274 2.98195 3.03513 Alpha virt. eigenvalues -- 3.12026 3.20634 3.21731 3.23700 3.26725 Alpha virt. eigenvalues -- 3.27565 3.28626 3.29413 3.32971 3.36067 Alpha virt. eigenvalues -- 3.40580 3.41907 3.44066 3.44737 3.47451 Alpha virt. eigenvalues -- 3.49567 3.51041 3.52615 3.54729 3.55409 Alpha virt. eigenvalues -- 3.55965 3.58797 3.60625 3.60887 3.63596 Alpha virt. eigenvalues -- 3.65343 3.65809 3.69987 3.72999 3.74047 Alpha virt. eigenvalues -- 3.80105 3.81718 3.85831 3.90881 3.93676 Alpha virt. eigenvalues -- 4.18570 4.19555 4.20914 4.23179 4.23765 Alpha virt. eigenvalues -- 4.27289 4.30424 4.39651 4.41607 4.41970 Alpha virt. eigenvalues -- 4.46305 5.97217 6.40383 6.43800 6.49431 Alpha virt. eigenvalues -- 9.10145 9.10289 9.23260 9.27061 9.46459 Alpha virt. eigenvalues -- 11.54705 11.66549 11.74036 23.84897 23.89507 Alpha virt. eigenvalues -- 23.96326 23.99198 24.01359 24.03855 66.89337 Alpha virt. eigenvalues -- 141.47455 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.761949 0.238818 0.014466 -0.053963 0.042118 -0.025102 2 Si 0.238818 11.529655 0.297441 -0.063011 -0.043020 0.001920 3 C 0.014466 0.297441 5.731964 0.091942 -0.066965 0.012343 4 C -0.053963 -0.063011 0.091942 5.303603 0.124565 -0.033502 5 C 0.042118 -0.043020 -0.066965 0.124565 5.385276 0.399844 6 H -0.025102 0.001920 0.012343 -0.033502 0.399844 0.609050 7 H -0.081247 0.018510 -0.009773 -0.049123 0.463072 -0.040138 8 H -0.008111 0.014161 -0.069614 0.452849 -0.054400 -0.008751 9 H 0.019001 0.003847 -0.019582 0.396620 -0.043403 -0.000703 10 H -0.015248 -0.006792 0.400978 -0.056601 0.020320 -0.000145 11 H 0.000929 -0.034239 0.383496 -0.018345 0.013677 -0.000187 12 F 0.049325 0.290425 0.017348 -0.008236 -0.025407 -0.000068 13 C -0.030222 0.267682 -0.077579 0.071325 -0.017032 -0.001003 14 C 0.043017 -0.112607 -0.003678 0.004093 -0.016826 -0.000160 15 H -0.001441 -0.002853 -0.000620 -0.000461 -0.000469 0.000001 16 H 0.000498 0.007056 0.000729 0.000309 -0.000076 -0.000000 17 H -0.005024 0.000107 -0.002003 -0.000490 0.001966 0.000007 18 H -0.000510 -0.031421 -0.010909 0.001018 0.001536 0.000008 19 H -0.000888 0.001344 0.007519 -0.006365 -0.001754 0.000031 20 H 0.396247 -0.029360 -0.001308 0.014241 -0.015643 -0.001325 21 H 0.374300 -0.010663 -0.014322 0.013491 -0.035875 -0.012360 7 8 9 10 11 12 1 C -0.081247 -0.008111 0.019001 -0.015248 0.000929 0.049325 2 Si 0.018510 0.014161 0.003847 -0.006792 -0.034239 0.290425 3 C -0.009773 -0.069614 -0.019582 0.400978 0.383496 0.017348 4 C -0.049123 0.452849 0.396620 -0.056601 -0.018345 -0.008236 5 C 0.463072 -0.054400 -0.043403 0.020320 0.013677 -0.025407 6 H -0.040138 -0.008751 -0.000703 -0.000145 -0.000187 -0.000068 7 H 0.587508 0.007957 -0.007814 0.000805 -0.000247 -0.000659 8 H 0.007957 0.604126 -0.040131 0.007603 -0.010803 -0.000154 9 H -0.007814 -0.040131 0.605434 -0.011548 -0.000668 -0.000046 10 H 0.000805 0.007603 -0.011548 0.562939 -0.029987 -0.001533 11 H -0.000247 -0.010803 -0.000668 -0.029987 0.575094 0.000673 12 F -0.000659 -0.000154 -0.000046 -0.001533 0.000673 9.253168 13 C 0.000852 -0.001135 -0.001459 -0.001273 0.001461 -0.023559 14 C -0.000689 -0.000126 0.000352 -0.001723 0.002827 -0.020145 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003297 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000234 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000509 18 H 0.000003 0.000058 -0.000001 0.000029 0.001407 -0.003724 19 H 0.000000 0.000170 0.000022 0.000037 0.000432 0.002367 20 H -0.008449 -0.000141 -0.000180 0.000019 0.000007 -0.002596 21 H 0.007502 0.001004 -0.000130 -0.000136 -0.000177 0.000632 13 14 15 16 17 18 1 C -0.030222 0.043017 -0.001441 0.000498 -0.005024 -0.000510 2 Si 0.267682 -0.112607 -0.002853 0.007056 0.000107 -0.031421 3 C -0.077579 -0.003678 -0.000620 0.000729 -0.002003 -0.010909 4 C 0.071325 0.004093 -0.000461 0.000309 -0.000490 0.001018 5 C -0.017032 -0.016826 -0.000469 -0.000076 0.001966 0.001536 6 H -0.001003 -0.000160 0.000001 -0.000000 0.000007 0.000008 7 H 0.000852 -0.000689 0.000003 -0.000000 0.000006 0.000003 8 H -0.001135 -0.000126 0.000003 -0.000001 0.000010 0.000058 9 H -0.001459 0.000352 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001273 -0.001723 0.000006 0.000004 0.000001 0.000029 11 H 0.001461 0.002827 0.000005 -0.000015 0.000015 0.001407 12 F -0.023559 -0.020145 0.003297 -0.000234 -0.000509 -0.003724 13 C 5.538557 0.072474 -0.069333 -0.028746 -0.045776 0.413439 14 C 0.072474 5.339639 0.444955 0.396250 0.415632 -0.026793 15 H -0.069333 0.444955 0.547964 -0.031149 -0.031760 -0.005094 16 H -0.028746 0.396250 -0.031149 0.586874 -0.032746 -0.007436 17 H -0.045776 0.415632 -0.031760 -0.032746 0.577115 0.007487 18 H 0.413439 -0.026793 -0.005094 -0.007436 0.007487 0.572207 19 H 0.377864 -0.039621 0.007423 -0.007824 -0.005885 -0.035211 20 H -0.004163 0.001967 0.000073 0.000009 -0.000203 -0.000100 21 H 0.009835 -0.002892 0.000086 -0.000100 0.000593 -0.000046 19 20 21 1 C -0.000888 0.396247 0.374300 2 Si 0.001344 -0.029360 -0.010663 3 C 0.007519 -0.001308 -0.014322 4 C -0.006365 0.014241 0.013491 5 C -0.001754 -0.015643 -0.035875 6 H 0.000031 -0.001325 -0.012360 7 H 0.000000 -0.008449 0.007502 8 H 0.000170 -0.000141 0.001004 9 H 0.000022 -0.000180 -0.000130 10 H 0.000037 0.000019 -0.000136 11 H 0.000432 0.000007 -0.000177 12 F 0.002367 -0.002596 0.000632 13 C 0.377864 -0.004163 0.009835 14 C -0.039621 0.001967 -0.002892 15 H 0.007423 0.000073 0.000086 16 H -0.007824 0.000009 -0.000100 17 H -0.005885 -0.000203 0.000593 18 H -0.035211 -0.000100 -0.000046 19 H 0.579608 0.000100 -0.000070 20 H 0.000100 0.561019 -0.031739 21 H -0.000070 -0.031739 0.577865 Mulliken charges: 1 1 C -0.718912 2 Si 1.663000 3 C -0.681874 4 C -0.183961 5 C -0.131506 6 H 0.100241 7 H 0.111923 8 H 0.105429 9 H 0.100388 10 H 0.132243 11 H 0.114645 12 F -0.530364 13 C -0.452211 14 C -0.495946 15 H 0.139363 16 H 0.116600 17 H 0.121457 18 H 0.124053 19 H 0.120702 20 H 0.121527 21 H 0.123202 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.474182 2 Si 1.663000 3 C -0.434986 4 C 0.021857 5 C 0.080658 12 F -0.530364 13 C -0.207456 14 C -0.118527 APT charges: 1 1 C -0.294226 2 Si 1.581235 3 C -0.291015 4 C 0.117146 5 C 0.122042 6 H -0.061297 7 H -0.039466 8 H -0.044522 9 H -0.056282 10 H -0.019882 11 H -0.003328 12 F -0.695741 13 C -0.276850 14 C 0.091147 15 H -0.007638 16 H -0.046764 17 H -0.015158 18 H -0.026062 19 H -0.013842 20 H -0.008912 21 H -0.010584 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313722 2 Si 1.581235 3 C -0.314226 4 C 0.016342 5 C 0.021279 12 F -0.695741 13 C -0.316755 14 C 0.021588 Electronic spatial extent (au): = 1313.0196 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3774 Y= 0.5023 Z= -1.7648 Tot= 1.8733 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.3264 YY= -57.9326 ZZ= -60.6570 XY= 0.3521 XZ= -1.9562 YZ= 1.3248 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3123 YY= 0.7061 ZZ= -2.0183 XY= 0.3521 XZ= -1.9562 YZ= 1.3248 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.3647 YYY= -6.4946 ZZZ= 5.0053 XYY= 2.1845 XXY= -3.2973 XXZ= 4.4831 XZZ= -1.2127 YZZ= 2.0577 YYZ= 3.1042 XYZ= 2.4091 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1164.7221 YYYY= -363.7317 ZZZZ= -288.9369 XXXY= -7.2872 XXXZ= 3.7655 YYYX= -6.3041 YYYZ= -8.9263 ZZZX= 2.2093 ZZZY= -3.1398 XXYY= -256.4985 XXZZ= -242.2081 YYZZ= -107.1947 XXYZ= -5.0747 YYXZ= 1.6413 ZZXY= 1.3569 N-N= 4.848818194205D+02 E-N=-2.446095510718D+03 KE= 6.240204544178D+02 Exact polarizability: 108.325 0.758 88.662 -0.599 2.808 80.914 Approx polarizability: 133.154 -0.471 124.985 -0.172 0.456 122.148 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000321980 0.000785573 -0.000235018 2 14 0.000100975 -0.000023454 0.000024271 3 6 -0.000145292 -0.001147326 0.000117127 4 6 -0.003983735 -0.001916283 0.000935668 5 6 -0.002030262 0.003412066 -0.002235589 6 1 0.002384842 -0.003087884 0.001148875 7 1 -0.000404326 -0.000307849 0.001127748 8 1 0.000063971 0.000255585 -0.000806057 9 1 0.003875593 0.001664899 -0.000188066 10 1 0.000335238 0.000597956 -0.000815034 11 1 -0.000187129 0.000530175 0.000693351 12 9 -0.000008786 0.000003821 -0.000011561 13 6 -0.000011512 0.000002095 -0.000037062 14 6 0.000022002 0.000024819 0.000026026 15 1 -0.000012218 0.000010567 -0.000040594 16 1 -0.000023724 0.000002314 0.000017287 17 1 0.000011187 -0.000034534 0.000000958 18 1 -0.000005305 0.000009239 0.000000679 19 1 0.000010300 -0.000008331 0.000036102 20 1 -0.000123435 -0.000296821 -0.000459541 21 1 -0.000190364 -0.000476628 0.000700430 ------------------------------------------------------------------- Cartesian Forces: Max 0.003983735 RMS 0.001147435 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 52 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9960978079 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= 0.000114 -0.000023 0.000028 Rot= 1.000000 -0.000019 0.000000 -0.000002 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) = -626.034793690 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51484113D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.75D+01 1.48D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.42D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.33D-02 2.38D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.64D-04 1.12D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.79D-07 4.51D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.37D-10 1.69D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.26D-13 4.88D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.23D-16 1.82D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.36 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. ********************************************************************** Alpha occ. eigenvalues -- -66.10921 -24.64781 -10.17137 -10.17047 -10.16593 Alpha occ. eigenvalues -- -10.16075 -10.15249 -10.15221 -5.27922 -3.64001 Alpha occ. eigenvalues -- -3.63653 -3.63580 -1.16471 -0.80777 -0.76040 Alpha occ. eigenvalues -- -0.71225 -0.65240 -0.62031 -0.57043 -0.51461 Alpha occ. eigenvalues -- -0.47244 -0.46790 -0.44926 -0.44084 -0.43058 Alpha occ. eigenvalues -- -0.41331 -0.40899 -0.39088 -0.37103 -0.36565 Alpha occ. eigenvalues -- -0.35568 -0.35483 -0.34024 -0.33056 -0.28827 Alpha occ. eigenvalues -- -0.28381 Alpha virt. eigenvalues -- -0.00740 0.00519 0.01401 0.01892 0.03339 Alpha virt. eigenvalues -- 0.03665 0.04082 0.05097 0.05554 0.05901 Alpha virt. eigenvalues -- 0.06275 0.07222 0.08220 0.08573 0.08838 Alpha virt. eigenvalues -- 0.09915 0.10351 0.10764 0.11370 0.11584 Alpha virt. eigenvalues -- 0.11931 0.12472 0.12836 0.13479 0.14435 Alpha virt. eigenvalues -- 0.14674 0.15254 0.15695 0.16235 0.16414 Alpha virt. eigenvalues -- 0.17214 0.18183 0.20116 0.20559 0.20816 Alpha virt. eigenvalues -- 0.21197 0.22874 0.22951 0.24400 0.24974 Alpha virt. eigenvalues -- 0.25731 0.26267 0.26766 0.28089 0.29528 Alpha virt. eigenvalues -- 0.30345 0.30520 0.30928 0.32899 0.33453 Alpha virt. eigenvalues -- 0.33967 0.35531 0.36198 0.36950 0.37659 Alpha virt. eigenvalues -- 0.39797 0.41179 0.42070 0.42238 0.43504 Alpha virt. eigenvalues -- 0.44433 0.46198 0.46719 0.47205 0.48919 Alpha virt. eigenvalues -- 0.51208 0.51353 0.52180 0.54731 0.55198 Alpha virt. eigenvalues -- 0.55746 0.57315 0.58160 0.60244 0.61035 Alpha virt. eigenvalues -- 0.62169 0.63004 0.63731 0.63991 0.65147 Alpha virt. eigenvalues -- 0.66375 0.67097 0.67353 0.70588 0.70862 Alpha virt. eigenvalues -- 0.71918 0.72349 0.73424 0.74259 0.75158 Alpha virt. eigenvalues -- 0.75474 0.76446 0.77441 0.80295 0.80935 Alpha virt. eigenvalues -- 0.83227 0.85847 0.86586 0.88233 0.89278 Alpha virt. eigenvalues -- 0.92223 0.94070 0.95535 0.97480 0.98444 Alpha virt. eigenvalues -- 1.04022 1.05355 1.06696 1.08598 1.09068 Alpha virt. eigenvalues -- 1.13140 1.14714 1.15544 1.18231 1.18970 Alpha virt. eigenvalues -- 1.23324 1.23907 1.25474 1.27069 1.28446 Alpha virt. eigenvalues -- 1.29360 1.31091 1.32974 1.35492 1.36899 Alpha virt. eigenvalues -- 1.38155 1.38576 1.39975 1.43571 1.44099 Alpha virt. eigenvalues -- 1.46146 1.47702 1.48690 1.51048 1.52532 Alpha virt. eigenvalues -- 1.57160 1.65140 1.68386 1.69555 1.72989 Alpha virt. eigenvalues -- 1.73797 1.78062 1.80061 1.80607 1.82448 Alpha virt. eigenvalues -- 1.84287 1.86739 1.87329 1.88406 1.89961 Alpha virt. eigenvalues -- 1.91718 1.93627 1.98068 1.99919 2.02316 Alpha virt. eigenvalues -- 2.03000 2.07733 2.09302 2.12076 2.14310 Alpha virt. eigenvalues -- 2.16250 2.18183 2.19739 2.21688 2.23003 Alpha virt. eigenvalues -- 2.23833 2.25870 2.27505 2.28631 2.30931 Alpha virt. eigenvalues -- 2.32641 2.33678 2.35162 2.37612 2.38754 Alpha virt. eigenvalues -- 2.39780 2.42865 2.43812 2.46608 2.47442 Alpha virt. eigenvalues -- 2.52003 2.56689 2.57353 2.61022 2.64477 Alpha virt. eigenvalues -- 2.70417 2.73791 2.75479 2.76851 2.78045 Alpha virt. eigenvalues -- 2.80056 2.80984 2.81489 2.83492 2.84855 Alpha virt. eigenvalues -- 2.87143 2.90109 2.91147 2.98256 3.03691 Alpha virt. eigenvalues -- 3.12034 3.20655 3.21883 3.23714 3.26831 Alpha virt. eigenvalues -- 3.27695 3.28720 3.29518 3.32857 3.35876 Alpha virt. eigenvalues -- 3.40604 3.41859 3.43968 3.44723 3.47370 Alpha virt. eigenvalues -- 3.49564 3.51114 3.52589 3.54709 3.55550 Alpha virt. eigenvalues -- 3.55863 3.58755 3.60678 3.60873 3.63609 Alpha virt. eigenvalues -- 3.65354 3.65917 3.69848 3.72897 3.73865 Alpha virt. eigenvalues -- 3.80066 3.81746 3.85902 3.90972 3.93819 Alpha virt. eigenvalues -- 4.19178 4.19884 4.21388 4.23307 4.23827 Alpha virt. eigenvalues -- 4.28313 4.31770 4.39703 4.41669 4.42505 Alpha virt. eigenvalues -- 4.46416 5.97238 6.40398 6.43813 6.49439 Alpha virt. eigenvalues -- 9.10158 9.10303 9.23280 9.27076 9.46473 Alpha virt. eigenvalues -- 11.54720 11.66571 11.74044 23.85477 23.89559 Alpha virt. eigenvalues -- 23.96726 23.99758 24.01576 24.04824 66.89351 Alpha virt. eigenvalues -- 141.47466 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.760319 0.238645 0.013858 -0.053437 0.042341 -0.023274 2 Si 0.238645 11.528924 0.297993 -0.063522 -0.042621 0.001560 3 C 0.013858 0.297993 5.727250 0.093629 -0.066968 0.011976 4 C -0.053437 -0.063522 0.093629 5.298582 0.126071 -0.031712 5 C 0.042341 -0.042621 -0.066968 0.126071 5.381049 0.398415 6 H -0.023274 0.001560 0.011976 -0.031712 0.398415 0.608247 7 H -0.082264 0.018732 -0.009864 -0.049945 0.464682 -0.040476 8 H -0.008365 0.014455 -0.070442 0.453969 -0.054692 -0.008786 9 H 0.018554 0.003490 -0.018160 0.396163 -0.041821 -0.000695 10 H -0.015242 -0.006390 0.400638 -0.055959 0.020099 -0.000149 11 H 0.000981 -0.034187 0.383896 -0.018157 0.013525 -0.000184 12 F 0.049163 0.290509 0.017262 -0.008142 -0.025333 -0.000071 13 C -0.029886 0.268294 -0.077231 0.070726 -0.017223 -0.000992 14 C 0.043047 -0.112884 -0.003785 0.004157 -0.016726 -0.000144 15 H -0.001451 -0.002851 -0.000622 -0.000455 -0.000466 0.000001 16 H 0.000501 0.007073 0.000729 0.000304 -0.000077 -0.000000 17 H -0.005019 0.000120 -0.002000 -0.000489 0.001959 0.000007 18 H -0.000484 -0.031437 -0.010932 0.001049 0.001520 0.000008 19 H -0.000908 0.001336 0.007475 -0.006301 -0.001784 0.000032 20 H 0.396673 -0.029232 -0.001259 0.014061 -0.015685 -0.001311 21 H 0.373696 -0.010336 -0.014266 0.013265 -0.035016 -0.012376 7 8 9 10 11 12 1 C -0.082264 -0.008365 0.018554 -0.015242 0.000981 0.049163 2 Si 0.018732 0.014455 0.003490 -0.006390 -0.034187 0.290509 3 C -0.009864 -0.070442 -0.018160 0.400638 0.383896 0.017262 4 C -0.049945 0.453969 0.396163 -0.055959 -0.018157 -0.008142 5 C 0.464682 -0.054692 -0.041821 0.020099 0.013525 -0.025333 6 H -0.040476 -0.008786 -0.000695 -0.000149 -0.000184 -0.000071 7 H 0.588514 0.007975 -0.007853 0.000823 -0.000244 -0.000643 8 H 0.007975 0.605108 -0.040529 0.007625 -0.010807 -0.000154 9 H -0.007853 -0.040529 0.604486 -0.011532 -0.000670 -0.000045 10 H 0.000823 0.007625 -0.011532 0.563145 -0.030191 -0.001561 11 H -0.000244 -0.010807 -0.000670 -0.030191 0.575147 0.000666 12 F -0.000643 -0.000154 -0.000045 -0.001561 0.000666 9.253236 13 C 0.000827 -0.001121 -0.001448 -0.001245 0.001473 -0.023447 14 C -0.000696 -0.000117 0.000344 -0.001706 0.002820 -0.020228 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003297 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000234 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000507 18 H 0.000003 0.000057 -0.000001 0.000029 0.001410 -0.003721 19 H 0.000001 0.000171 0.000022 0.000037 0.000434 0.002366 20 H -0.008451 -0.000138 -0.000176 0.000021 0.000007 -0.002605 21 H 0.007523 0.001021 -0.000138 -0.000136 -0.000176 0.000628 13 14 15 16 17 18 1 C -0.029886 0.043047 -0.001451 0.000501 -0.005019 -0.000484 2 Si 0.268294 -0.112884 -0.002851 0.007073 0.000120 -0.031437 3 C -0.077231 -0.003785 -0.000622 0.000729 -0.002000 -0.010932 4 C 0.070726 0.004157 -0.000455 0.000304 -0.000489 0.001049 5 C -0.017223 -0.016726 -0.000466 -0.000077 0.001959 0.001520 6 H -0.000992 -0.000144 0.000001 -0.000000 0.000007 0.000008 7 H 0.000827 -0.000696 0.000003 -0.000000 0.000006 0.000003 8 H -0.001121 -0.000117 0.000003 -0.000001 0.000010 0.000057 9 H -0.001448 0.000344 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001245 -0.001706 0.000006 0.000004 0.000001 0.000029 11 H 0.001473 0.002820 0.000005 -0.000015 0.000015 0.001410 12 F -0.023447 -0.020228 0.003297 -0.000234 -0.000507 -0.003721 13 C 5.537262 0.073099 -0.069320 -0.028798 -0.045804 0.413374 14 C 0.073099 5.339212 0.444967 0.396307 0.415646 -0.026743 15 H -0.069320 0.444967 0.547981 -0.031161 -0.031762 -0.005095 16 H -0.028798 0.396307 -0.031161 0.586929 -0.032757 -0.007440 17 H -0.045804 0.415646 -0.031762 -0.032757 0.577165 0.007490 18 H 0.413374 -0.026743 -0.005095 -0.007440 0.007490 0.572289 19 H 0.377935 -0.039644 0.007424 -0.007825 -0.005882 -0.035216 20 H -0.004184 0.001976 0.000073 0.000009 -0.000203 -0.000100 21 H 0.009809 -0.002937 0.000087 -0.000100 0.000594 -0.000047 19 20 21 1 C -0.000908 0.396673 0.373696 2 Si 0.001336 -0.029232 -0.010336 3 C 0.007475 -0.001259 -0.014266 4 C -0.006301 0.014061 0.013265 5 C -0.001784 -0.015685 -0.035016 6 H 0.000032 -0.001311 -0.012376 7 H 0.000001 -0.008451 0.007523 8 H 0.000171 -0.000138 0.001021 9 H 0.000022 -0.000176 -0.000138 10 H 0.000037 0.000021 -0.000136 11 H 0.000434 0.000007 -0.000176 12 F 0.002366 -0.002605 0.000628 13 C 0.377935 -0.004184 0.009809 14 C -0.039644 0.001976 -0.002937 15 H 0.007424 0.000073 0.000087 16 H -0.007825 0.000009 -0.000100 17 H -0.005882 -0.000203 0.000594 18 H -0.035216 -0.000100 -0.000047 19 H 0.579644 0.000100 -0.000063 20 H 0.000100 0.561092 -0.031891 21 H -0.000063 -0.031891 0.578097 Mulliken charges: 1 1 C -0.717445 2 Si 1.662329 3 C -0.679174 4 C -0.183859 5 C -0.131250 6 H 0.099924 7 H 0.111348 8 H 0.104760 9 H 0.100010 10 H 0.131684 11 H 0.114253 12 F -0.530435 13 C -0.452099 14 C -0.495966 15 H 0.139335 16 H 0.116555 17 H 0.121409 18 H 0.123989 19 H 0.120646 20 H 0.121225 21 H 0.122762 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473458 2 Si 1.662329 3 C -0.433238 4 C 0.020911 5 C 0.080022 12 F -0.530435 13 C -0.207464 14 C -0.118667 APT charges: 1 1 C -0.294130 2 Si 1.581091 3 C -0.291369 4 C 0.113402 5 C 0.118903 6 H -0.057941 7 H -0.040390 8 H -0.045186 9 H -0.052698 10 H -0.019665 11 H -0.002501 12 F -0.695560 13 C -0.276779 14 C 0.091129 15 H -0.007636 16 H -0.046740 17 H -0.015182 18 H -0.026072 19 H -0.013832 20 H -0.008412 21 H -0.010436 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.312977 2 Si 1.581091 3 C -0.313534 4 C 0.015519 5 C 0.020572 12 F -0.695560 13 C -0.316682 14 C 0.021571 Electronic spatial extent (au): = 1312.4875 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3978 Y= 0.5063 Z= -1.7690 Tot= 1.8825 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2227 YY= -57.8927 ZZ= -60.6557 XY= 0.3380 XZ= -1.9355 YZ= 1.3242 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3676 YY= 0.6977 ZZ= -2.0653 XY= 0.3380 XZ= -1.9355 YZ= 1.3242 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.8184 YYY= -6.4409 ZZZ= 4.9804 XYY= 2.0570 XXY= -3.2442 XXZ= 4.4021 XZZ= -1.2561 YZZ= 2.0578 YYZ= 3.0867 XYZ= 2.4017 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1162.1518 YYYY= -363.0477 ZZZZ= -289.0171 XXXY= -7.5061 XXXZ= 4.1632 YYYX= -6.4432 YYYZ= -8.9075 ZZZX= 2.3290 ZZZY= -3.1487 XXYY= -255.9861 XXZZ= -241.9876 YYZZ= -107.1168 XXYZ= -5.0402 YYXZ= 1.6994 ZZXY= 1.3595 N-N= 4.849960978079D+02 E-N=-2.446358873549D+03 KE= 6.240588383600D+02 Exact polarizability: 107.830 0.799 88.359 -0.667 2.804 80.887 Approx polarizability: 132.546 -0.421 124.571 -0.247 0.466 122.057 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000325987 -0.000790724 0.000238737 2 14 -0.000100669 0.000023163 -0.000024263 3 6 0.000145935 0.001157028 -0.000120734 4 6 0.004150397 0.001983381 -0.000932797 5 6 0.002136611 -0.003536627 0.002265118 6 1 -0.002484147 0.003210407 -0.001192595 7 1 0.000397112 0.000303540 -0.001113368 8 1 -0.000064812 -0.000253538 0.000797804 9 1 -0.004038225 -0.001733615 0.000192231 10 1 -0.000337692 -0.000604364 0.000821432 11 1 0.000189365 -0.000533928 -0.000700474 12 9 0.000008544 -0.000004639 0.000010841 13 6 0.000011644 -0.000001010 0.000037043 14 6 -0.000022173 -0.000023581 -0.000025184 15 1 0.000012004 -0.000009906 0.000041312 16 1 0.000023687 -0.000000449 -0.000016377 17 1 -0.000011697 0.000035617 0.000000423 18 1 0.000005954 -0.000008039 -0.000001092 19 1 -0.000009929 0.000009847 -0.000035969 20 1 0.000122856 0.000297258 0.000462859 21 1 0.000191223 0.000480179 -0.000704947 ------------------------------------------------------------------- Cartesian Forces: Max 0.004150397 RMS 0.001187957 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 52 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9341924552 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= -0.000051 -0.000146 0.000094 Rot= 1.000000 -0.000007 -0.000020 -0.000017 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) = -626.034794289 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51983217D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.47D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.42D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.37D-02 2.40D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.68D-04 1.17D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.92D-07 4.51D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.47D-10 1.71D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.31D-13 4.85D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.34D-16 1.94D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.51 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. ********************************************************************** Alpha occ. eigenvalues -- -66.10930 -24.64786 -10.17217 -10.17089 -10.16598 Alpha occ. eigenvalues -- -10.16082 -10.15290 -10.15255 -5.27931 -3.64010 Alpha occ. eigenvalues -- -3.63662 -3.63590 -1.16477 -0.80774 -0.76045 Alpha occ. eigenvalues -- -0.71202 -0.65209 -0.62028 -0.57002 -0.51459 Alpha occ. eigenvalues -- -0.47187 -0.46768 -0.44928 -0.44090 -0.43046 Alpha occ. eigenvalues -- -0.41332 -0.40908 -0.39080 -0.37091 -0.36576 Alpha occ. eigenvalues -- -0.35565 -0.35473 -0.34007 -0.33061 -0.28830 Alpha occ. eigenvalues -- -0.28372 Alpha virt. eigenvalues -- -0.00749 0.00507 0.01397 0.01889 0.03320 Alpha virt. eigenvalues -- 0.03661 0.04073 0.05092 0.05550 0.05889 Alpha virt. eigenvalues -- 0.06263 0.07217 0.08215 0.08563 0.08832 Alpha virt. eigenvalues -- 0.09912 0.10346 0.10761 0.11365 0.11557 Alpha virt. eigenvalues -- 0.11923 0.12472 0.12831 0.13471 0.14418 Alpha virt. eigenvalues -- 0.14681 0.15240 0.15689 0.16228 0.16405 Alpha virt. eigenvalues -- 0.17193 0.18165 0.20055 0.20540 0.20819 Alpha virt. eigenvalues -- 0.21155 0.22855 0.22939 0.24383 0.24907 Alpha virt. eigenvalues -- 0.25700 0.26280 0.26755 0.28083 0.29513 Alpha virt. eigenvalues -- 0.30310 0.30514 0.30929 0.32903 0.33466 Alpha virt. eigenvalues -- 0.33959 0.35521 0.36196 0.36942 0.37653 Alpha virt. eigenvalues -- 0.39793 0.41186 0.42054 0.42238 0.43506 Alpha virt. eigenvalues -- 0.44425 0.46179 0.46713 0.47206 0.48907 Alpha virt. eigenvalues -- 0.51203 0.51346 0.52131 0.54717 0.55188 Alpha virt. eigenvalues -- 0.55735 0.57296 0.58157 0.60236 0.60993 Alpha virt. eigenvalues -- 0.62150 0.62999 0.63701 0.63797 0.65066 Alpha virt. eigenvalues -- 0.66338 0.67079 0.67306 0.70537 0.70878 Alpha virt. eigenvalues -- 0.71871 0.72307 0.73428 0.74203 0.75130 Alpha virt. eigenvalues -- 0.75453 0.76427 0.77455 0.80242 0.80940 Alpha virt. eigenvalues -- 0.83210 0.85833 0.86587 0.88237 0.89272 Alpha virt. eigenvalues -- 0.92259 0.94064 0.95525 0.97456 0.98427 Alpha virt. eigenvalues -- 1.04002 1.05339 1.06662 1.08585 1.09049 Alpha virt. eigenvalues -- 1.13117 1.14720 1.15522 1.18227 1.18945 Alpha virt. eigenvalues -- 1.23316 1.23897 1.25445 1.27067 1.28436 Alpha virt. eigenvalues -- 1.29373 1.31075 1.32943 1.35475 1.36879 Alpha virt. eigenvalues -- 1.38142 1.38549 1.39962 1.43555 1.44099 Alpha virt. eigenvalues -- 1.46128 1.47679 1.48683 1.51033 1.52513 Alpha virt. eigenvalues -- 1.57125 1.65104 1.68309 1.69461 1.72943 Alpha virt. eigenvalues -- 1.73764 1.77917 1.80018 1.80572 1.82446 Alpha virt. eigenvalues -- 1.84296 1.86675 1.87212 1.88374 1.89941 Alpha virt. eigenvalues -- 1.91678 1.93556 1.98039 1.99870 2.01920 Alpha virt. eigenvalues -- 2.02930 2.07665 2.09212 2.12025 2.14072 Alpha virt. eigenvalues -- 2.16112 2.18128 2.19690 2.21505 2.22889 Alpha virt. eigenvalues -- 2.23685 2.25718 2.27162 2.28547 2.30568 Alpha virt. eigenvalues -- 2.32575 2.33665 2.34843 2.37594 2.38644 Alpha virt. eigenvalues -- 2.39655 2.42666 2.43737 2.46537 2.47241 Alpha virt. eigenvalues -- 2.51842 2.56397 2.57193 2.60931 2.64474 Alpha virt. eigenvalues -- 2.70412 2.73779 2.75568 2.76774 2.78015 Alpha virt. eigenvalues -- 2.79998 2.80962 2.81581 2.83497 2.84803 Alpha virt. eigenvalues -- 2.87109 2.90089 2.91255 2.98201 3.03619 Alpha virt. eigenvalues -- 3.12029 3.20620 3.21795 3.23714 3.26860 Alpha virt. eigenvalues -- 3.27584 3.28667 3.29419 3.32906 3.36037 Alpha virt. eigenvalues -- 3.40588 3.41848 3.44014 3.44768 3.47375 Alpha virt. eigenvalues -- 3.49562 3.51079 3.52590 3.54747 3.55488 Alpha virt. eigenvalues -- 3.55909 3.58776 3.60667 3.60848 3.63596 Alpha virt. eigenvalues -- 3.65341 3.65869 3.69909 3.72948 3.73963 Alpha virt. eigenvalues -- 3.80089 3.81741 3.85864 3.90955 3.93721 Alpha virt. eigenvalues -- 4.18846 4.19658 4.21182 4.23237 4.23811 Alpha virt. eigenvalues -- 4.27841 4.30982 4.39661 4.41631 4.42205 Alpha virt. eigenvalues -- 4.46354 5.97224 6.40392 6.43808 6.49435 Alpha virt. eigenvalues -- 9.10152 9.10297 9.23271 9.27068 9.46467 Alpha virt. eigenvalues -- 11.54711 11.66562 11.74037 23.85166 23.89518 Alpha virt. eigenvalues -- 23.96494 23.99426 24.01454 24.04373 66.89344 Alpha virt. eigenvalues -- 141.47457 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.760633 0.238739 0.014361 -0.053411 0.041436 -0.023435 2 Si 0.238739 11.529469 0.297268 -0.063380 -0.042613 0.001588 3 C 0.014361 0.297268 5.731580 0.092551 -0.067101 0.011944 4 C -0.053411 -0.063380 0.092551 5.302012 0.124991 -0.031661 5 C 0.041436 -0.042613 -0.067101 0.124991 5.383670 0.398333 6 H -0.023435 0.001588 0.011944 -0.031661 0.398333 0.608165 7 H -0.082397 0.018635 -0.009663 -0.050611 0.465200 -0.040372 8 H -0.008486 0.014327 -0.069591 0.452293 -0.053546 -0.008780 9 H 0.019049 0.003796 -0.019389 0.396785 -0.043525 -0.000688 10 H -0.015247 -0.006640 0.400810 -0.056478 0.020271 -0.000145 11 H 0.000966 -0.034313 0.383605 -0.018373 0.013561 -0.000185 12 F 0.049154 0.290474 0.017378 -0.008205 -0.025329 -0.000071 13 C -0.030246 0.268075 -0.077496 0.071207 -0.017063 -0.000990 14 C 0.043102 -0.112809 -0.003681 0.004136 -0.016826 -0.000145 15 H -0.001446 -0.002844 -0.000620 -0.000459 -0.000469 0.000001 16 H 0.000495 0.007064 0.000728 0.000308 -0.000075 -0.000000 17 H -0.005013 0.000101 -0.002003 -0.000492 0.001967 0.000007 18 H -0.000489 -0.031472 -0.010926 0.001038 0.001535 0.000008 19 H -0.000884 0.001358 0.007534 -0.006357 -0.001789 0.000032 20 H 0.396699 -0.029222 -0.001296 0.014238 -0.015752 -0.001307 21 H 0.373819 -0.010384 -0.014336 0.013274 -0.035049 -0.012379 7 8 9 10 11 12 1 C -0.082397 -0.008486 0.019049 -0.015247 0.000966 0.049154 2 Si 0.018635 0.014327 0.003796 -0.006640 -0.034313 0.290474 3 C -0.009663 -0.069591 -0.019389 0.400810 0.383605 0.017378 4 C -0.050611 0.452293 0.396785 -0.056478 -0.018373 -0.008205 5 C 0.465200 -0.053546 -0.043525 0.020271 0.013561 -0.025329 6 H -0.040372 -0.008780 -0.000688 -0.000145 -0.000185 -0.000071 7 H 0.588370 0.007968 -0.007827 0.000819 -0.000241 -0.000643 8 H 0.007968 0.604322 -0.040245 0.007620 -0.010798 -0.000154 9 H -0.007827 -0.040245 0.605452 -0.011542 -0.000675 -0.000046 10 H 0.000819 0.007620 -0.011542 0.562915 -0.029993 -0.001543 11 H -0.000241 -0.010798 -0.000675 -0.029993 0.575234 0.000675 12 F -0.000643 -0.000154 -0.000046 -0.001543 0.000675 9.253226 13 C 0.000827 -0.001144 -0.001456 -0.001264 0.001439 -0.023515 14 C -0.000699 -0.000134 0.000351 -0.001721 0.002824 -0.020188 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003296 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000234 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000508 18 H 0.000003 0.000058 -0.000001 0.000030 0.001408 -0.003721 19 H 0.000001 0.000170 0.000022 0.000037 0.000431 0.002366 20 H -0.008455 -0.000143 -0.000179 0.000020 0.000007 -0.002611 21 H 0.007510 0.001011 -0.000135 -0.000136 -0.000176 0.000629 13 14 15 16 17 18 1 C -0.030246 0.043102 -0.001446 0.000495 -0.005013 -0.000489 2 Si 0.268075 -0.112809 -0.002844 0.007064 0.000101 -0.031472 3 C -0.077496 -0.003681 -0.000620 0.000728 -0.002003 -0.010926 4 C 0.071207 0.004136 -0.000459 0.000308 -0.000492 0.001038 5 C -0.017063 -0.016826 -0.000469 -0.000075 0.001967 0.001535 6 H -0.000990 -0.000145 0.000001 -0.000000 0.000007 0.000008 7 H 0.000827 -0.000699 0.000003 -0.000000 0.000006 0.000003 8 H -0.001144 -0.000134 0.000003 -0.000001 0.000010 0.000058 9 H -0.001456 0.000351 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001264 -0.001721 0.000006 0.000004 0.000001 0.000030 11 H 0.001439 0.002824 0.000005 -0.000015 0.000015 0.001408 12 F -0.023515 -0.020188 0.003296 -0.000234 -0.000508 -0.003721 13 C 5.538070 0.072635 -0.069322 -0.028753 -0.045783 0.413418 14 C 0.072635 5.339527 0.444965 0.396275 0.415623 -0.026757 15 H -0.069322 0.444965 0.547950 -0.031156 -0.031761 -0.005095 16 H -0.028753 0.396275 -0.031156 0.586882 -0.032751 -0.007437 17 H -0.045783 0.415623 -0.031761 -0.032751 0.577187 0.007488 18 H 0.413418 -0.026757 -0.005095 -0.007437 0.007488 0.572231 19 H 0.377893 -0.039653 0.007425 -0.007824 -0.005885 -0.035215 20 H -0.004149 0.001970 0.000073 0.000009 -0.000203 -0.000100 21 H 0.009818 -0.002928 0.000087 -0.000100 0.000594 -0.000047 19 20 21 1 C -0.000884 0.396699 0.373819 2 Si 0.001358 -0.029222 -0.010384 3 C 0.007534 -0.001296 -0.014336 4 C -0.006357 0.014238 0.013274 5 C -0.001789 -0.015752 -0.035049 6 H 0.000032 -0.001307 -0.012379 7 H 0.000001 -0.008455 0.007510 8 H 0.000170 -0.000143 0.001011 9 H 0.000022 -0.000179 -0.000135 10 H 0.000037 0.000020 -0.000136 11 H 0.000431 0.000007 -0.000176 12 F 0.002366 -0.002611 0.000629 13 C 0.377893 -0.004149 0.009818 14 C -0.039653 0.001970 -0.002928 15 H 0.007425 0.000073 0.000087 16 H -0.007824 0.000009 -0.000100 17 H -0.005885 -0.000203 0.000594 18 H -0.035215 -0.000100 -0.000047 19 H 0.579654 0.000100 -0.000064 20 H 0.000100 0.560943 -0.031897 21 H -0.000064 -0.031897 0.578088 Mulliken charges: 1 1 C -0.717402 2 Si 1.662784 3 C -0.681658 4 C -0.183405 5 C -0.131825 6 H 0.100080 7 H 0.111565 8 H 0.105242 9 H 0.100253 10 H 0.132175 11 H 0.114598 12 F -0.530430 13 C -0.452201 14 C -0.495868 15 H 0.139359 16 H 0.116583 17 H 0.121400 18 H 0.124043 19 H 0.120650 20 H 0.121256 21 H 0.122800 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473345 2 Si 1.662784 3 C -0.434884 4 C 0.022090 5 C 0.079820 12 F -0.530430 13 C -0.207509 14 C -0.118526 APT charges: 1 1 C -0.294931 2 Si 1.581146 3 C -0.290344 4 C 0.116208 5 C 0.119724 6 H -0.058240 7 H -0.040666 8 H -0.044274 9 H -0.055929 10 H -0.019756 11 H -0.003436 12 F -0.695592 13 C -0.276780 14 C 0.091108 15 H -0.007614 16 H -0.046745 17 H -0.015196 18 H -0.026070 19 H -0.013837 20 H -0.008316 21 H -0.010458 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313705 2 Si 1.581146 3 C -0.313537 4 C 0.016005 5 C 0.020818 12 F -0.695592 13 C -0.316687 14 C 0.021552 Electronic spatial extent (au): = 1312.7776 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3845 Y= 0.5132 Z= -1.7719 Tot= 1.8844 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2904 YY= -57.9046 ZZ= -60.6547 XY= 0.3213 XZ= -1.9347 YZ= 1.3177 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3262 YY= 0.7120 ZZ= -2.0381 XY= 0.3213 XZ= -1.9347 YZ= 1.3177 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1852 YYY= -6.3704 ZZZ= 4.9580 XYY= 2.1041 XXY= -3.1832 XXZ= 4.4213 XZZ= -1.2276 YZZ= 2.0796 YYZ= 3.0954 XYZ= 2.4232 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.8597 YYYY= -363.2568 ZZZZ= -288.9427 XXXY= -7.7411 XXXZ= 4.0265 YYYX= -6.5972 YYYZ= -8.9617 ZZZX= 2.3585 ZZZY= -3.1959 XXYY= -256.2007 XXZZ= -242.1444 YYZZ= -107.1400 XXYZ= -5.1131 YYXZ= 1.6791 ZZXY= 1.2983 N-N= 4.849341924552D+02 E-N=-2.446216502038D+03 KE= 6.240381731496D+02 Exact polarizability: 108.140 0.876 88.475 -0.667 2.832 80.904 Approx polarizability: 132.923 -0.337 124.735 -0.252 0.495 122.109 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000344034 -0.000958471 -0.000307108 2 14 0.000003901 0.000015187 0.000037281 3 6 0.000063203 -0.001149761 -0.000636675 4 6 -0.003461407 -0.002083154 0.002295496 5 6 0.001238609 -0.003391681 0.003463109 6 1 -0.002076413 0.002652313 -0.000979451 7 1 0.000815691 0.000712085 -0.002479487 8 1 0.000283355 0.000694339 -0.002151446 9 1 0.003183499 0.001354341 -0.000143416 10 1 0.000179608 0.000335340 -0.000469151 11 1 -0.000274039 0.000842197 0.001082844 12 9 0.000003385 0.000004225 -0.000008347 13 6 0.000039508 -0.000079972 0.000067938 14 6 -0.000081483 0.000080468 -0.000016009 15 1 0.000014111 -0.000011453 0.000053451 16 1 0.000046185 -0.000001813 -0.000036361 17 1 0.000020509 -0.000064238 0.000001142 18 1 -0.000024312 0.000066277 0.000001150 19 1 -0.000016480 0.000016239 -0.000072292 20 1 0.000220197 0.000580619 0.000872159 21 1 0.000166405 0.000386913 -0.000574827 ------------------------------------------------------------------- Cartesian Forces: Max 0.003463109 RMS 0.001197322 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 53 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9437033986 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= 0.000051 0.000146 -0.000094 Rot= 1.000000 0.000007 0.000020 0.000017 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) = -626.034794152 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51324709D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.77D+01 1.48D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.37D-02 2.39D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.66D-04 1.20D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.82D-07 4.62D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.38D-10 1.69D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.24D-13 4.99D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.23D-16 1.78D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.49 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. ********************************************************************** Alpha occ. eigenvalues -- -66.10930 -24.64788 -10.17178 -10.17110 -10.16598 Alpha occ. eigenvalues -- -10.16081 -10.15305 -10.15230 -5.27931 -3.64010 Alpha occ. eigenvalues -- -3.63662 -3.63589 -1.16479 -0.80775 -0.76043 Alpha occ. eigenvalues -- -0.71205 -0.65212 -0.62026 -0.57013 -0.51461 Alpha occ. eigenvalues -- -0.47230 -0.46731 -0.44920 -0.44091 -0.43058 Alpha occ. eigenvalues -- -0.41328 -0.40901 -0.39093 -0.37110 -0.36553 Alpha occ. eigenvalues -- -0.35561 -0.35474 -0.34010 -0.33075 -0.28826 Alpha occ. eigenvalues -- -0.28372 Alpha virt. eigenvalues -- -0.00749 0.00510 0.01396 0.01891 0.03331 Alpha virt. eigenvalues -- 0.03652 0.04071 0.05095 0.05545 0.05899 Alpha virt. eigenvalues -- 0.06268 0.07218 0.08215 0.08564 0.08834 Alpha virt. eigenvalues -- 0.09911 0.10347 0.10761 0.11360 0.11581 Alpha virt. eigenvalues -- 0.11923 0.12464 0.12815 0.13474 0.14456 Alpha virt. eigenvalues -- 0.14663 0.15240 0.15682 0.16235 0.16384 Alpha virt. eigenvalues -- 0.17201 0.18171 0.20104 0.20554 0.20791 Alpha virt. eigenvalues -- 0.21167 0.22852 0.22945 0.24317 0.24957 Alpha virt. eigenvalues -- 0.25717 0.26245 0.26764 0.28079 0.29535 Alpha virt. eigenvalues -- 0.30333 0.30514 0.30927 0.32895 0.33441 Alpha virt. eigenvalues -- 0.33979 0.35532 0.36187 0.36942 0.37663 Alpha virt. eigenvalues -- 0.39800 0.41167 0.42068 0.42231 0.43496 Alpha virt. eigenvalues -- 0.44426 0.46197 0.46707 0.47225 0.48899 Alpha virt. eigenvalues -- 0.51201 0.51345 0.52132 0.54724 0.55190 Alpha virt. eigenvalues -- 0.55716 0.57295 0.58144 0.60244 0.60987 Alpha virt. eigenvalues -- 0.62154 0.62994 0.63646 0.63936 0.65080 Alpha virt. eigenvalues -- 0.66350 0.67073 0.67335 0.70564 0.70813 Alpha virt. eigenvalues -- 0.71937 0.72293 0.73401 0.74283 0.75108 Alpha virt. eigenvalues -- 0.75435 0.76388 0.77435 0.80287 0.80925 Alpha virt. eigenvalues -- 0.83232 0.85853 0.86586 0.88220 0.89274 Alpha virt. eigenvalues -- 0.92224 0.94079 0.95545 0.97475 0.98421 Alpha virt. eigenvalues -- 1.04017 1.05340 1.06672 1.08542 1.09033 Alpha virt. eigenvalues -- 1.13130 1.14717 1.15533 1.18228 1.18954 Alpha virt. eigenvalues -- 1.23320 1.23885 1.25448 1.27055 1.28447 Alpha virt. eigenvalues -- 1.29363 1.31079 1.32950 1.35477 1.36873 Alpha virt. eigenvalues -- 1.38136 1.38601 1.39952 1.43557 1.44065 Alpha virt. eigenvalues -- 1.46138 1.47690 1.48672 1.51036 1.52503 Alpha virt. eigenvalues -- 1.57124 1.65116 1.68274 1.69503 1.72984 Alpha virt. eigenvalues -- 1.73801 1.77987 1.80029 1.80506 1.82409 Alpha virt. eigenvalues -- 1.84284 1.86707 1.87335 1.88371 1.89809 Alpha virt. eigenvalues -- 1.91684 1.93567 1.98002 1.99898 2.02210 Alpha virt. eigenvalues -- 2.02893 2.07546 2.09189 2.11977 2.14096 Alpha virt. eigenvalues -- 2.16180 2.18078 2.19672 2.21591 2.22817 Alpha virt. eigenvalues -- 2.23697 2.25785 2.27120 2.28606 2.30819 Alpha virt. eigenvalues -- 2.32585 2.33624 2.35182 2.37567 2.38614 Alpha virt. eigenvalues -- 2.39575 2.42701 2.43701 2.46483 2.47367 Alpha virt. eigenvalues -- 2.51785 2.56431 2.57219 2.60879 2.64464 Alpha virt. eigenvalues -- 2.70415 2.73805 2.75513 2.76771 2.78193 Alpha virt. eigenvalues -- 2.80023 2.80930 2.81497 2.83468 2.84862 Alpha virt. eigenvalues -- 2.87114 2.90148 2.91163 2.98250 3.03583 Alpha virt. eigenvalues -- 3.12031 3.20668 3.21817 3.23699 3.26686 Alpha virt. eigenvalues -- 3.27696 3.28680 3.29503 3.32922 3.35909 Alpha virt. eigenvalues -- 3.40595 3.41919 3.44025 3.44691 3.47444 Alpha virt. eigenvalues -- 3.49569 3.51078 3.52612 3.54692 3.55469 Alpha virt. eigenvalues -- 3.55921 3.58776 3.60692 3.60859 3.63609 Alpha virt. eigenvalues -- 3.65353 3.65856 3.69926 3.72946 3.73949 Alpha virt. eigenvalues -- 3.80082 3.81723 3.85869 3.90897 3.93771 Alpha virt. eigenvalues -- 4.18923 4.19777 4.21118 4.23236 4.23783 Alpha virt. eigenvalues -- 4.27714 4.31214 4.39699 4.41651 4.42300 Alpha virt. eigenvalues -- 4.46366 5.97231 6.40389 6.43805 6.49435 Alpha virt. eigenvalues -- 9.10150 9.10295 9.23269 9.27069 9.46465 Alpha virt. eigenvalues -- 11.54714 11.66558 11.74042 23.85207 23.89548 Alpha virt. eigenvalues -- 23.96557 23.99520 24.01494 24.04309 66.89345 Alpha virt. eigenvalues -- 141.47464 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.761610 0.238729 0.013967 -0.054000 0.043041 -0.024951 2 Si 0.238729 11.529097 0.298165 -0.063148 -0.043027 0.001890 3 C 0.013967 0.298165 5.727623 0.093034 -0.066846 0.012376 4 C -0.054000 -0.063148 0.093034 5.300165 0.125662 -0.033564 5 C 0.043041 -0.043027 -0.066846 0.125662 5.382639 0.399951 6 H -0.024951 0.001890 0.012376 -0.033564 0.399951 0.609124 7 H -0.081105 0.018609 -0.009976 -0.048450 0.462535 -0.040243 8 H -0.007991 0.014293 -0.070459 0.454508 -0.055541 -0.008758 9 H 0.018505 0.003539 -0.018361 0.396022 -0.041712 -0.000709 10 H -0.015243 -0.006542 0.400809 -0.056085 0.020149 -0.000149 11 H 0.000944 -0.034112 0.383785 -0.018126 0.013641 -0.000186 12 F 0.049334 0.290460 0.017232 -0.008173 -0.025411 -0.000068 13 C -0.029862 0.267904 -0.077314 0.070841 -0.017192 -0.001005 14 C 0.042959 -0.112680 -0.003782 0.004114 -0.016725 -0.000159 15 H -0.001446 -0.002859 -0.000622 -0.000456 -0.000467 0.000001 16 H 0.000504 0.007065 0.000729 0.000305 -0.000077 -0.000000 17 H -0.005030 0.000125 -0.002000 -0.000487 0.001958 0.000007 18 H -0.000506 -0.031387 -0.010916 0.001029 0.001521 0.000008 19 H -0.000913 0.001322 0.007461 -0.006309 -0.001749 0.000031 20 H 0.396217 -0.029369 -0.001271 0.014065 -0.015575 -0.001330 21 H 0.374180 -0.010616 -0.014252 0.013483 -0.035843 -0.012357 7 8 9 10 11 12 1 C -0.081105 -0.007991 0.018505 -0.015243 0.000944 0.049334 2 Si 0.018609 0.014293 0.003539 -0.006542 -0.034112 0.290460 3 C -0.009976 -0.070459 -0.018361 0.400809 0.383785 0.017232 4 C -0.048450 0.454508 0.396022 -0.056085 -0.018126 -0.008173 5 C 0.462535 -0.055541 -0.041712 0.020149 0.013641 -0.025411 6 H -0.040243 -0.008758 -0.000709 -0.000149 -0.000186 -0.000068 7 H 0.587663 0.007965 -0.007841 0.000809 -0.000251 -0.000660 8 H 0.007965 0.604920 -0.040416 0.007607 -0.010812 -0.000154 9 H -0.007841 -0.040416 0.604458 -0.011537 -0.000663 -0.000045 10 H 0.000809 0.007607 -0.011537 0.563167 -0.030185 -0.001551 11 H -0.000251 -0.010812 -0.000663 -0.030185 0.575009 0.000664 12 F -0.000660 -0.000154 -0.000045 -0.001551 0.000664 9.253177 13 C 0.000852 -0.001112 -0.001450 -0.001254 0.001495 -0.023490 14 C -0.000685 -0.000109 0.000345 -0.001708 0.002822 -0.020185 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003298 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000234 17 H 0.000006 0.000009 0.000000 0.000001 0.000015 -0.000508 18 H 0.000003 0.000057 -0.000001 0.000028 0.001409 -0.003724 19 H 0.000000 0.000171 0.000022 0.000038 0.000434 0.002367 20 H -0.008446 -0.000136 -0.000177 0.000020 0.000007 -0.002590 21 H 0.007514 0.001013 -0.000133 -0.000136 -0.000177 0.000631 13 14 15 16 17 18 1 C -0.029862 0.042959 -0.001446 0.000504 -0.005030 -0.000506 2 Si 0.267904 -0.112680 -0.002859 0.007065 0.000125 -0.031387 3 C -0.077314 -0.003782 -0.000622 0.000729 -0.002000 -0.010916 4 C 0.070841 0.004114 -0.000456 0.000305 -0.000487 0.001029 5 C -0.017192 -0.016725 -0.000467 -0.000077 0.001958 0.001521 6 H -0.001005 -0.000159 0.000001 -0.000000 0.000007 0.000008 7 H 0.000852 -0.000685 0.000003 -0.000000 0.000006 0.000003 8 H -0.001112 -0.000109 0.000003 -0.000001 0.000009 0.000057 9 H -0.001450 0.000345 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001254 -0.001708 0.000006 0.000004 0.000001 0.000028 11 H 0.001495 0.002822 0.000005 -0.000015 0.000015 0.001409 12 F -0.023490 -0.020185 0.003298 -0.000234 -0.000508 -0.003724 13 C 5.537746 0.072942 -0.069332 -0.028791 -0.045796 0.413395 14 C 0.072942 5.339320 0.444957 0.396282 0.415655 -0.026779 15 H -0.069332 0.444957 0.547995 -0.031154 -0.031761 -0.005094 16 H -0.028791 0.396282 -0.031154 0.586921 -0.032752 -0.007439 17 H -0.045796 0.415655 -0.031761 -0.032752 0.577093 0.007489 18 H 0.413395 -0.026779 -0.005094 -0.007439 0.007489 0.572265 19 H 0.377905 -0.039612 0.007423 -0.007825 -0.005882 -0.035212 20 H -0.004199 0.001973 0.000072 0.000009 -0.000203 -0.000100 21 H 0.009826 -0.002901 0.000086 -0.000100 0.000593 -0.000046 19 20 21 1 C -0.000913 0.396217 0.374180 2 Si 0.001322 -0.029369 -0.010616 3 C 0.007461 -0.001271 -0.014252 4 C -0.006309 0.014065 0.013483 5 C -0.001749 -0.015575 -0.035843 6 H 0.000031 -0.001330 -0.012357 7 H 0.000000 -0.008446 0.007514 8 H 0.000171 -0.000136 0.001013 9 H 0.000022 -0.000177 -0.000133 10 H 0.000038 0.000020 -0.000136 11 H 0.000434 0.000007 -0.000177 12 F 0.002367 -0.002590 0.000631 13 C 0.377905 -0.004199 0.009826 14 C -0.039612 0.001973 -0.002901 15 H 0.007423 0.000072 0.000086 16 H -0.007825 0.000009 -0.000100 17 H -0.005882 -0.000203 0.000593 18 H -0.035212 -0.000100 -0.000046 19 H 0.579598 0.000100 -0.000069 20 H 0.000100 0.561170 -0.031732 21 H -0.000069 -0.031732 0.577872 Mulliken charges: 1 1 C -0.718944 2 Si 1.662541 3 C -0.679381 4 C -0.184430 5 C -0.130931 6 H 0.100090 7 H 0.111698 8 H 0.104943 9 H 0.100154 10 H 0.131751 11 H 0.114297 12 F -0.530369 13 C -0.452108 14 C -0.496044 15 H 0.139339 16 H 0.116571 17 H 0.121466 18 H 0.123999 19 H 0.120699 20 H 0.121494 21 H 0.123164 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.474286 2 Si 1.662541 3 C -0.433332 4 C 0.020667 5 C 0.080857 12 F -0.530369 13 C -0.207410 14 C -0.118668 APT charges: 1 1 C -0.293424 2 Si 1.581178 3 C -0.292038 4 C 0.114339 5 C 0.121223 6 H -0.060999 7 H -0.039192 8 H -0.045434 9 H -0.053050 10 H -0.019790 11 H -0.002394 12 F -0.695708 13 C -0.276849 14 C 0.091168 15 H -0.007660 16 H -0.046759 17 H -0.015144 18 H -0.026064 19 H -0.013836 20 H -0.009008 21 H -0.010561 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.312993 2 Si 1.581178 3 C -0.314221 4 C 0.015854 5 C 0.021032 12 F -0.695708 13 C -0.316749 14 C 0.021607 Electronic spatial extent (au): = 1312.7295 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3908 Y= 0.4954 Z= -1.7618 Tot= 1.8714 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2585 YY= -57.9206 ZZ= -60.6582 XY= 0.3688 XZ= -1.9569 YZ= 1.3312 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3539 YY= 0.6918 ZZ= -2.0457 XY= 0.3688 XZ= -1.9569 YZ= 1.3312 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.9972 YYY= -6.5649 ZZZ= 5.0278 XYY= 2.1372 XXY= -3.3584 XXZ= 4.4636 XZZ= -1.2408 YZZ= 2.0359 YYZ= 3.0955 XYZ= 2.3877 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.0110 YYYY= -363.5223 ZZZZ= -289.0128 XXXY= -7.0518 XXXZ= 3.9030 YYYX= -6.1504 YYYZ= -8.8724 ZZZX= 2.1797 ZZZY= -3.0929 XXYY= -256.2832 XXZZ= -242.0519 YYZZ= -107.1717 XXYZ= -5.0021 YYXZ= 1.6619 ZZXY= 1.4182 N-N= 4.849437033986D+02 E-N=-2.446237834311D+03 KE= 6.240411223931D+02 Exact polarizability: 108.013 0.682 88.545 -0.599 2.780 80.897 Approx polarizability: 132.775 -0.555 124.820 -0.167 0.427 122.097 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000338857 0.000950227 0.000302834 2 14 -0.000003418 -0.000015523 -0.000037263 3 6 -0.000066808 0.001162610 0.000647193 4 6 0.003570181 0.002114142 -0.002247898 5 6 -0.001142294 0.003319812 -0.003502688 6 1 0.002005061 -0.002566716 0.000951157 7 1 -0.000840355 -0.000731415 0.002546543 8 1 -0.000279069 -0.000679410 0.002103361 9 1 -0.003293805 -0.001400569 0.000143540 10 1 -0.000179935 -0.000337702 0.000469931 11 1 0.000278455 -0.000852733 -0.001098543 12 9 -0.000003633 -0.000005058 0.000007613 13 6 -0.000039389 0.000081104 -0.000067909 14 6 0.000081301 -0.000079270 0.000016850 15 1 -0.000014321 0.000012115 -0.000052715 16 1 -0.000046197 0.000003679 0.000037252 17 1 -0.000021027 0.000065362 0.000000242 18 1 0.000024974 -0.000065118 -0.000001570 19 1 0.000016840 -0.000014722 0.000072384 20 1 -0.000219193 -0.000576077 -0.000862644 21 1 -0.000166225 -0.000384738 0.000572331 ------------------------------------------------------------------- Cartesian Forces: Max 0.003570181 RMS 0.001200779 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 53 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9351584448 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= 0.000093 -0.000098 -0.000053 Rot= 1.000000 0.000015 -0.000012 0.000022 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) = -626.034793637 A.U. after 8 cycles NFock= 8 Conv=0.26D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51790288D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.79D+01 1.48D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.42D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.36D-02 2.39D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.68D-04 1.23D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.89D-07 4.54D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.44D-10 1.70D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.29D-13 5.00D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.26D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.53 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. ********************************************************************** Alpha occ. eigenvalues -- -66.10933 -24.64789 -10.17199 -10.17103 -10.16594 Alpha occ. eigenvalues -- -10.16097 -10.15285 -10.15261 -5.27934 -3.64012 Alpha occ. eigenvalues -- -3.63665 -3.63592 -1.16480 -0.80776 -0.76042 Alpha occ. eigenvalues -- -0.71206 -0.65211 -0.62025 -0.57009 -0.51463 Alpha occ. eigenvalues -- -0.47207 -0.46754 -0.44954 -0.44053 -0.43054 Alpha occ. eigenvalues -- -0.41335 -0.40884 -0.39068 -0.37119 -0.36567 Alpha occ. eigenvalues -- -0.35595 -0.35477 -0.34007 -0.33071 -0.28816 Alpha occ. eigenvalues -- -0.28374 Alpha virt. eigenvalues -- -0.00751 0.00503 0.01396 0.01889 0.03325 Alpha virt. eigenvalues -- 0.03654 0.04072 0.05091 0.05547 0.05890 Alpha virt. eigenvalues -- 0.06266 0.07212 0.08216 0.08563 0.08832 Alpha virt. eigenvalues -- 0.09912 0.10343 0.10761 0.11365 0.11566 Alpha virt. eigenvalues -- 0.11920 0.12466 0.12825 0.13475 0.14434 Alpha virt. eigenvalues -- 0.14677 0.15242 0.15683 0.16234 0.16393 Alpha virt. eigenvalues -- 0.17212 0.18143 0.20089 0.20485 0.20805 Alpha virt. eigenvalues -- 0.21151 0.22850 0.22940 0.24348 0.24936 Alpha virt. eigenvalues -- 0.25732 0.26262 0.26772 0.28082 0.29522 Alpha virt. eigenvalues -- 0.30325 0.30514 0.30925 0.32900 0.33452 Alpha virt. eigenvalues -- 0.33969 0.35539 0.36196 0.36941 0.37662 Alpha virt. eigenvalues -- 0.39790 0.41174 0.42051 0.42226 0.43496 Alpha virt. eigenvalues -- 0.44427 0.46181 0.46696 0.47215 0.48893 Alpha virt. eigenvalues -- 0.51180 0.51341 0.52128 0.54712 0.55189 Alpha virt. eigenvalues -- 0.55713 0.57295 0.58146 0.60227 0.61007 Alpha virt. eigenvalues -- 0.62162 0.62968 0.63674 0.63857 0.65116 Alpha virt. eigenvalues -- 0.66312 0.67058 0.67313 0.70566 0.70845 Alpha virt. eigenvalues -- 0.71896 0.72297 0.73402 0.74247 0.75199 Alpha virt. eigenvalues -- 0.75427 0.76400 0.77445 0.80266 0.80941 Alpha virt. eigenvalues -- 0.83218 0.85844 0.86599 0.88218 0.89250 Alpha virt. eigenvalues -- 0.92237 0.94076 0.95532 0.97463 0.98422 Alpha virt. eigenvalues -- 1.03995 1.05339 1.06657 1.08563 1.09066 Alpha virt. eigenvalues -- 1.13116 1.14719 1.15530 1.18224 1.18944 Alpha virt. eigenvalues -- 1.23305 1.23880 1.25438 1.27041 1.28436 Alpha virt. eigenvalues -- 1.29365 1.31070 1.32943 1.35470 1.36877 Alpha virt. eigenvalues -- 1.38135 1.38575 1.39955 1.43549 1.44079 Alpha virt. eigenvalues -- 1.46132 1.47698 1.48674 1.51025 1.52507 Alpha virt. eigenvalues -- 1.57117 1.65088 1.68284 1.69476 1.73019 Alpha virt. eigenvalues -- 1.73872 1.77922 1.79961 1.80518 1.82427 Alpha virt. eigenvalues -- 1.84301 1.86679 1.87282 1.88335 1.89871 Alpha virt. eigenvalues -- 1.91623 1.93595 1.97979 1.99874 2.02045 Alpha virt. eigenvalues -- 2.02882 2.07567 2.09185 2.11938 2.14108 Alpha virt. eigenvalues -- 2.16214 2.18045 2.19517 2.21560 2.22946 Alpha virt. eigenvalues -- 2.23820 2.25832 2.27136 2.28521 2.30694 Alpha virt. eigenvalues -- 2.32515 2.33176 2.34998 2.37915 2.38752 Alpha virt. eigenvalues -- 2.39604 2.42725 2.43761 2.46332 2.47359 Alpha virt. eigenvalues -- 2.51798 2.56410 2.57222 2.60900 2.64435 Alpha virt. eigenvalues -- 2.70473 2.73787 2.75524 2.76746 2.78103 Alpha virt. eigenvalues -- 2.80030 2.80939 2.81535 2.83484 2.84820 Alpha virt. eigenvalues -- 2.87097 2.90114 2.91203 2.98225 3.03596 Alpha virt. eigenvalues -- 3.11923 3.20627 3.21806 3.23597 3.26818 Alpha virt. eigenvalues -- 3.27591 3.28759 3.29565 3.32905 3.35988 Alpha virt. eigenvalues -- 3.40594 3.41897 3.44020 3.44700 3.47387 Alpha virt. eigenvalues -- 3.49571 3.51101 3.52640 3.54734 3.55469 Alpha virt. eigenvalues -- 3.55935 3.58770 3.60677 3.60853 3.63599 Alpha virt. eigenvalues -- 3.65342 3.65860 3.69914 3.72940 3.73960 Alpha virt. eigenvalues -- 3.80086 3.81727 3.85844 3.90925 3.93699 Alpha virt. eigenvalues -- 4.18909 4.19564 4.21189 4.22543 4.24486 Alpha virt. eigenvalues -- 4.27799 4.31085 4.39682 4.41649 4.42207 Alpha virt. eigenvalues -- 4.46358 5.97222 6.40388 6.43804 6.49432 Alpha virt. eigenvalues -- 9.10148 9.10294 9.23268 9.27066 9.46464 Alpha virt. eigenvalues -- 11.54710 11.66560 11.74038 23.85176 23.89481 Alpha virt. eigenvalues -- 23.96524 23.99468 24.01445 24.04321 66.89342 Alpha virt. eigenvalues -- 141.47458 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.761247 0.238971 0.014143 -0.053538 0.041805 -0.024143 2 Si 0.238971 11.529127 0.297553 -0.063288 -0.042817 0.001736 3 C 0.014143 0.297553 5.729363 0.093101 -0.067260 0.012112 4 C -0.053538 -0.063288 0.093101 5.300684 0.125569 -0.032542 5 C 0.041805 -0.042817 -0.067260 0.125569 5.383498 0.399067 6 H -0.024143 0.001736 0.012112 -0.032542 0.399067 0.608618 7 H -0.081784 0.018629 -0.009787 -0.049613 0.463936 -0.040302 8 H -0.008234 0.014306 -0.070005 0.453356 -0.054522 -0.008770 9 H 0.018799 0.003671 -0.018904 0.396453 -0.042674 -0.000699 10 H -0.015230 -0.006630 0.400882 -0.056346 0.020226 -0.000147 11 H 0.000950 -0.034175 0.383670 -0.018195 0.013585 -0.000185 12 F 0.049186 0.290472 0.017282 -0.008184 -0.025371 -0.000070 13 C -0.030109 0.267703 -0.077360 0.070888 -0.016940 -0.000993 14 C 0.042978 -0.111858 -0.003504 0.004067 -0.016814 -0.000149 15 H -0.001482 -0.002853 -0.000625 -0.000456 -0.000469 0.000001 16 H 0.000527 0.007116 0.000729 0.000304 -0.000075 -0.000000 17 H -0.005068 0.000137 -0.001987 -0.000489 0.001961 0.000007 18 H -0.000482 -0.031637 -0.010956 0.001070 0.001525 0.000008 19 H -0.000908 0.001340 0.007499 -0.006333 -0.001791 0.000031 20 H 0.396489 -0.029343 -0.001276 0.014163 -0.015692 -0.001318 21 H 0.373908 -0.010434 -0.014266 0.013311 -0.035370 -0.012367 7 8 9 10 11 12 1 C -0.081784 -0.008234 0.018799 -0.015230 0.000950 0.049186 2 Si 0.018629 0.014306 0.003671 -0.006630 -0.034175 0.290472 3 C -0.009787 -0.070005 -0.018904 0.400882 0.383670 0.017282 4 C -0.049613 0.453356 0.396453 -0.056346 -0.018195 -0.008184 5 C 0.463936 -0.054522 -0.042674 0.020226 0.013585 -0.025371 6 H -0.040302 -0.008770 -0.000699 -0.000147 -0.000185 -0.000070 7 H 0.587998 0.007966 -0.007832 0.000813 -0.000245 -0.000651 8 H 0.007966 0.604612 -0.040330 0.007613 -0.010804 -0.000154 9 H -0.007832 -0.040330 0.604943 -0.011539 -0.000669 -0.000045 10 H 0.000813 0.007613 -0.011539 0.563043 -0.030091 -0.001546 11 H -0.000245 -0.010804 -0.000669 -0.030091 0.575074 0.000669 12 F -0.000651 -0.000154 -0.000045 -0.001546 0.000669 9.253146 13 C 0.000837 -0.001127 -0.001451 -0.001273 0.001476 -0.023449 14 C -0.000694 -0.000121 0.000348 -0.001707 0.002810 -0.020186 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003296 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000232 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000520 18 H 0.000003 0.000057 -0.000001 0.000029 0.001408 -0.003719 19 H 0.000001 0.000170 0.000022 0.000037 0.000433 0.002367 20 H -0.008451 -0.000140 -0.000178 0.000020 0.000007 -0.002596 21 H 0.007513 0.001013 -0.000134 -0.000136 -0.000176 0.000632 13 14 15 16 17 18 1 C -0.030109 0.042978 -0.001482 0.000527 -0.005068 -0.000482 2 Si 0.267703 -0.111858 -0.002853 0.007116 0.000137 -0.031637 3 C -0.077360 -0.003504 -0.000625 0.000729 -0.001987 -0.010956 4 C 0.070888 0.004067 -0.000456 0.000304 -0.000489 0.001070 5 C -0.016940 -0.016814 -0.000469 -0.000075 0.001961 0.001525 6 H -0.000993 -0.000149 0.000001 -0.000000 0.000007 0.000008 7 H 0.000837 -0.000694 0.000003 -0.000000 0.000006 0.000003 8 H -0.001127 -0.000121 0.000003 -0.000001 0.000010 0.000057 9 H -0.001451 0.000348 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001273 -0.001707 0.000006 0.000004 0.000001 0.000029 11 H 0.001476 0.002810 0.000005 -0.000015 0.000015 0.001408 12 F -0.023449 -0.020186 0.003296 -0.000232 -0.000520 -0.003719 13 C 5.537384 0.073661 -0.069079 -0.029841 -0.044930 0.413671 14 C 0.073661 5.337355 0.444943 0.396625 0.415347 -0.026962 15 H -0.069079 0.444943 0.547784 -0.030989 -0.031898 -0.005098 16 H -0.029841 0.396625 -0.030989 0.587655 -0.032722 -0.007443 17 H -0.044930 0.415347 -0.031898 -0.032722 0.576494 0.007488 18 H 0.413671 -0.026962 -0.005098 -0.007443 0.007488 0.572219 19 H 0.377934 -0.039657 0.007421 -0.007815 -0.005894 -0.035170 20 H -0.004194 0.001995 0.000073 0.000008 -0.000201 -0.000100 21 H 0.009843 -0.002963 0.000087 -0.000100 0.000590 -0.000046 19 20 21 1 C -0.000908 0.396489 0.373908 2 Si 0.001340 -0.029343 -0.010434 3 C 0.007499 -0.001276 -0.014266 4 C -0.006333 0.014163 0.013311 5 C -0.001791 -0.015692 -0.035370 6 H 0.000031 -0.001318 -0.012367 7 H 0.000001 -0.008451 0.007513 8 H 0.000170 -0.000140 0.001013 9 H 0.000022 -0.000178 -0.000134 10 H 0.000037 0.000020 -0.000136 11 H 0.000433 0.000007 -0.000176 12 F 0.002367 -0.002596 0.000632 13 C 0.377934 -0.004194 0.009843 14 C -0.039657 0.001995 -0.002963 15 H 0.007421 0.000073 0.000087 16 H -0.007815 0.000008 -0.000100 17 H -0.005894 -0.000201 0.000590 18 H -0.035170 -0.000100 -0.000046 19 H 0.579498 0.000100 -0.000065 20 H 0.000100 0.561078 -0.031818 21 H -0.000065 -0.031818 0.578023 Mulliken charges: 1 1 C -0.718023 2 Si 1.662274 3 C -0.680403 4 C -0.183980 5 C -0.131380 6 H 0.100106 7 H 0.111653 8 H 0.105101 9 H 0.100222 10 H 0.131970 11 H 0.114455 12 F -0.530325 13 C -0.452650 14 C -0.495512 15 H 0.139325 16 H 0.116265 17 H 0.121652 18 H 0.124136 19 H 0.120780 20 H 0.121376 21 H 0.122955 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473692 2 Si 1.662274 3 C -0.433978 4 C 0.021344 5 C 0.080380 12 F -0.530325 13 C -0.207734 14 C -0.118270 APT charges: 1 1 C -0.294241 2 Si 1.581381 3 C -0.291323 4 C 0.115231 5 C 0.120476 6 H -0.059607 7 H -0.039937 8 H -0.044834 9 H -0.054515 10 H -0.019838 11 H -0.002831 12 F -0.695665 13 C -0.276757 14 C 0.091737 15 H -0.007467 16 H -0.048479 17 H -0.014177 18 H -0.026190 19 H -0.013730 20 H -0.008747 21 H -0.010489 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313477 2 Si 1.581381 3 C -0.313992 4 C 0.015883 5 C 0.020933 12 F -0.695665 13 C -0.316677 14 C 0.021615 Electronic spatial extent (au): = 1312.8563 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3944 Y= 0.5092 Z= -1.7637 Tot= 1.8776 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.3128 YY= -57.9046 ZZ= -60.6586 XY= 0.3567 XZ= -1.9296 YZ= 1.3260 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3125 YY= 0.7207 ZZ= -2.0332 XY= 0.3567 XZ= -1.9296 YZ= 1.3260 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.8624 YYY= -6.4309 ZZZ= 5.0127 XYY= 2.1296 XXY= -3.2384 XXZ= 4.5046 XZZ= -1.2561 YZZ= 2.0679 YYZ= 3.1024 XYZ= 2.4135 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1164.7052 YYYY= -363.2396 ZZZZ= -289.0347 XXXY= -7.3248 XXXZ= 4.2852 YYYX= -6.2859 YYYZ= -8.9218 ZZZX= 2.3961 ZZZY= -3.1513 XXYY= -256.2326 XXZZ= -242.2122 YYZZ= -107.1383 XXYZ= -5.0243 YYXZ= 1.7198 ZZXY= 1.3767 N-N= 4.849351584448D+02 E-N=-2.446217298721D+03 KE= 6.240382712570D+02 Exact polarizability: 108.227 0.790 88.449 -0.709 2.807 80.918 Approx polarizability: 133.000 -0.411 124.680 -0.301 0.469 122.127 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016576 0.000039657 0.000245752 2 14 -0.000029520 -0.000048195 0.000016676 3 6 -0.000068170 0.000048848 0.000204780 4 6 -0.000064562 -0.000047102 0.000061397 5 6 -0.000011062 -0.000048308 0.000084893 6 1 -0.000019086 0.000024538 -0.000007866 7 1 0.000025758 0.000022246 -0.000076372 8 1 0.000007635 0.000019158 -0.000059251 9 1 0.000060238 0.000026177 -0.000002357 10 1 0.000035241 0.000062906 -0.000077536 11 1 0.000034558 -0.000105084 -0.000132920 12 9 0.000000049 0.000007480 -0.000002302 13 6 0.000408032 -0.001016477 0.000071551 14 6 0.004539717 -0.004149194 -0.003400468 15 1 0.000332552 -0.000281587 0.000704378 16 1 -0.003651055 0.000325417 0.002794638 17 1 -0.001222509 0.004101037 -0.000106957 18 1 -0.000355784 0.001033497 0.000029743 19 1 -0.000021577 0.000014792 -0.000104221 20 1 -0.000041333 -0.000101903 -0.000145627 21 1 0.000024301 0.000072098 -0.000097932 ------------------------------------------------------------------- Cartesian Forces: Max 0.004539717 RMS 0.001210386 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 54 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9427155354 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= -0.000093 0.000098 0.000053 Rot= 1.000000 -0.000015 0.000012 -0.000022 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) = -626.034793338 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51541383D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.77D+01 1.47D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.37D-02 2.40D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.66D-04 1.10D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.85D-07 4.59D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.40D-10 1.70D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.27D-13 4.86D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.32D-16 1.96D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.46 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. ********************************************************************** Alpha occ. eigenvalues -- -66.10928 -24.64785 -10.17195 -10.17096 -10.16601 Alpha occ. eigenvalues -- -10.16066 -10.15276 -10.15259 -5.27928 -3.64007 Alpha occ. eigenvalues -- -3.63659 -3.63587 -1.16475 -0.80772 -0.76047 Alpha occ. eigenvalues -- -0.71201 -0.65209 -0.62030 -0.57005 -0.51457 Alpha occ. eigenvalues -- -0.47206 -0.46748 -0.44896 -0.44129 -0.43051 Alpha occ. eigenvalues -- -0.41325 -0.40924 -0.39105 -0.37082 -0.36562 Alpha occ. eigenvalues -- -0.35533 -0.35465 -0.34010 -0.33067 -0.28840 Alpha occ. eigenvalues -- -0.28370 Alpha virt. eigenvalues -- -0.00746 0.00515 0.01397 0.01891 0.03326 Alpha virt. eigenvalues -- 0.03659 0.04072 0.05096 0.05548 0.05899 Alpha virt. eigenvalues -- 0.06266 0.07224 0.08214 0.08564 0.08834 Alpha virt. eigenvalues -- 0.09911 0.10350 0.10762 0.11358 0.11574 Alpha virt. eigenvalues -- 0.11927 0.12471 0.12820 0.13470 0.14442 Alpha virt. eigenvalues -- 0.14666 0.15237 0.15688 0.16228 0.16396 Alpha virt. eigenvalues -- 0.17183 0.18191 0.20069 0.20606 0.20807 Alpha virt. eigenvalues -- 0.21174 0.22860 0.22946 0.24354 0.24926 Alpha virt. eigenvalues -- 0.25685 0.26262 0.26747 0.28080 0.29527 Alpha virt. eigenvalues -- 0.30318 0.30513 0.30931 0.32897 0.33455 Alpha virt. eigenvalues -- 0.33968 0.35515 0.36187 0.36944 0.37654 Alpha virt. eigenvalues -- 0.39803 0.41180 0.42069 0.42244 0.43506 Alpha virt. eigenvalues -- 0.44423 0.46195 0.46724 0.47216 0.48913 Alpha virt. eigenvalues -- 0.51223 0.51350 0.52135 0.54728 0.55189 Alpha virt. eigenvalues -- 0.55737 0.57296 0.58155 0.60251 0.60963 Alpha virt. eigenvalues -- 0.62147 0.63027 0.63692 0.63865 0.65033 Alpha virt. eigenvalues -- 0.66374 0.67097 0.67328 0.70534 0.70849 Alpha virt. eigenvalues -- 0.71906 0.72298 0.73429 0.74238 0.75043 Alpha virt. eigenvalues -- 0.75460 0.76414 0.77445 0.80261 0.80924 Alpha virt. eigenvalues -- 0.83225 0.85841 0.86574 0.88240 0.89297 Alpha virt. eigenvalues -- 0.92246 0.94068 0.95537 0.97468 0.98426 Alpha virt. eigenvalues -- 1.04024 1.05341 1.06678 1.08564 1.09016 Alpha virt. eigenvalues -- 1.13132 1.14718 1.15524 1.18231 1.18955 Alpha virt. eigenvalues -- 1.23331 1.23903 1.25455 1.27081 1.28446 Alpha virt. eigenvalues -- 1.29371 1.31083 1.32951 1.35482 1.36876 Alpha virt. eigenvalues -- 1.38142 1.38574 1.39959 1.43563 1.44086 Alpha virt. eigenvalues -- 1.46135 1.47670 1.48681 1.51045 1.52509 Alpha virt. eigenvalues -- 1.57132 1.65132 1.68300 1.69489 1.72901 Alpha virt. eigenvalues -- 1.73700 1.77981 1.80086 1.80563 1.82429 Alpha virt. eigenvalues -- 1.84281 1.86704 1.87269 1.88406 1.89881 Alpha virt. eigenvalues -- 1.91739 1.93533 1.98069 1.99893 2.02090 Alpha virt. eigenvalues -- 2.02934 2.07638 2.09227 2.12060 2.14051 Alpha virt. eigenvalues -- 2.16073 2.18158 2.19841 2.21533 2.22720 Alpha virt. eigenvalues -- 2.23594 2.25683 2.27162 2.28626 2.30691 Alpha virt. eigenvalues -- 2.32621 2.34134 2.35032 2.37211 2.38593 Alpha virt. eigenvalues -- 2.39601 2.42675 2.43635 2.46673 2.47261 Alpha virt. eigenvalues -- 2.51825 2.56417 2.57172 2.60899 2.64493 Alpha virt. eigenvalues -- 2.70336 2.73801 2.75564 2.76807 2.78112 Alpha virt. eigenvalues -- 2.79995 2.80953 2.81549 2.83479 2.84843 Alpha virt. eigenvalues -- 2.87126 2.90126 2.91215 2.98225 3.03605 Alpha virt. eigenvalues -- 3.12135 3.20664 3.21808 3.23824 3.26737 Alpha virt. eigenvalues -- 3.27667 3.28570 3.29387 3.32925 3.35956 Alpha virt. eigenvalues -- 3.40587 3.41871 3.44018 3.44761 3.47434 Alpha virt. eigenvalues -- 3.49561 3.51057 3.52563 3.54706 3.55490 Alpha virt. eigenvalues -- 3.55895 3.58782 3.60682 3.60853 3.63607 Alpha virt. eigenvalues -- 3.65354 3.65865 3.69924 3.72954 3.73953 Alpha virt. eigenvalues -- 3.80086 3.81737 3.85889 3.90928 3.93792 Alpha virt. eigenvalues -- 4.18869 4.19748 4.20971 4.22995 4.24320 Alpha virt. eigenvalues -- 4.27814 4.31103 4.39669 4.41643 4.42214 Alpha virt. eigenvalues -- 4.46362 5.97233 6.40393 6.43809 6.49438 Alpha virt. eigenvalues -- 9.10155 9.10299 9.23272 9.27071 9.46468 Alpha virt. eigenvalues -- 11.54715 11.66559 11.74042 23.85189 23.89591 Alpha virt. eigenvalues -- 23.96530 23.99491 24.01520 24.04331 66.89346 Alpha virt. eigenvalues -- 141.47462 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.761004 0.238492 0.014188 -0.053883 0.042683 -0.024250 2 Si 0.238492 11.529453 0.297878 -0.063244 -0.042825 0.001740 3 C 0.014188 0.297878 5.729849 0.092496 -0.066701 0.012204 4 C -0.053883 -0.063244 0.092496 5.301496 0.125119 -0.032686 5 C 0.042683 -0.042825 -0.066701 0.125119 5.382818 0.399230 6 H -0.024250 0.001740 0.012204 -0.032686 0.399230 0.608661 7 H -0.081721 0.018616 -0.009847 -0.049459 0.463800 -0.040316 8 H -0.008239 0.014314 -0.070044 0.453440 -0.054573 -0.008768 9 H 0.018750 0.003664 -0.018859 0.396375 -0.042568 -0.000699 10 H -0.015258 -0.006550 0.400739 -0.056222 0.020193 -0.000147 11 H 0.000960 -0.034251 0.383719 -0.018301 0.013616 -0.000186 12 F 0.049301 0.290463 0.017327 -0.008192 -0.025371 -0.000069 13 C -0.029994 0.268262 -0.077442 0.071155 -0.017316 -0.001002 14 C 0.043076 -0.113620 -0.003961 0.004183 -0.016733 -0.000154 15 H -0.001409 -0.002853 -0.000617 -0.000459 -0.000466 0.000001 16 H 0.000472 0.007018 0.000730 0.000309 -0.000078 -0.000000 17 H -0.004981 0.000101 -0.002016 -0.000490 0.001966 0.000007 18 H -0.000512 -0.031221 -0.010887 0.000998 0.001531 0.000008 19 H -0.000888 0.001338 0.007495 -0.006332 -0.001746 0.000031 20 H 0.396430 -0.029250 -0.001291 0.014139 -0.015635 -0.001318 21 H 0.374090 -0.010563 -0.014322 0.013444 -0.035526 -0.012369 7 8 9 10 11 12 1 C -0.081721 -0.008239 0.018750 -0.015258 0.000960 0.049301 2 Si 0.018616 0.014314 0.003664 -0.006550 -0.034251 0.290463 3 C -0.009847 -0.070044 -0.018859 0.400739 0.383719 0.017327 4 C -0.049459 0.453440 0.396375 -0.056222 -0.018301 -0.008192 5 C 0.463800 -0.054573 -0.042568 0.020193 0.013616 -0.025371 6 H -0.040316 -0.008768 -0.000699 -0.000147 -0.000186 -0.000069 7 H 0.588030 0.007966 -0.007836 0.000815 -0.000246 -0.000652 8 H 0.007966 0.604631 -0.040333 0.007614 -0.010807 -0.000154 9 H -0.007836 -0.040333 0.604955 -0.011540 -0.000669 -0.000045 10 H 0.000815 0.007614 -0.011540 0.563041 -0.030087 -0.001548 11 H -0.000246 -0.010807 -0.000669 -0.030087 0.575167 0.000670 12 F -0.000652 -0.000154 -0.000045 -0.001548 0.000670 9.253258 13 C 0.000843 -0.001129 -0.001455 -0.001246 0.001459 -0.023556 14 C -0.000690 -0.000122 0.000348 -0.001722 0.002837 -0.020187 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003299 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000236 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000496 18 H 0.000003 0.000057 -0.000001 0.000029 0.001409 -0.003726 19 H 0.000000 0.000171 0.000022 0.000037 0.000433 0.002366 20 H -0.008450 -0.000139 -0.000178 0.000020 0.000007 -0.002604 21 H 0.007511 0.001011 -0.000134 -0.000136 -0.000177 0.000629 13 14 15 16 17 18 1 C -0.029994 0.043076 -0.001409 0.000472 -0.004981 -0.000512 2 Si 0.268262 -0.113620 -0.002853 0.007018 0.000101 -0.031221 3 C -0.077442 -0.003961 -0.000617 0.000730 -0.002016 -0.010887 4 C 0.071155 0.004183 -0.000459 0.000309 -0.000490 0.000998 5 C -0.017316 -0.016733 -0.000466 -0.000078 0.001966 0.001531 6 H -0.001002 -0.000154 0.000001 -0.000000 0.000007 0.000008 7 H 0.000843 -0.000690 0.000003 -0.000000 0.000006 0.000003 8 H -0.001129 -0.000122 0.000003 -0.000001 0.000010 0.000057 9 H -0.001455 0.000348 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001246 -0.001722 0.000006 0.000004 0.000001 0.000029 11 H 0.001459 0.002837 0.000005 -0.000015 0.000015 0.001409 12 F -0.023556 -0.020187 0.003299 -0.000236 -0.000496 -0.003726 13 C 5.538394 0.071961 -0.069582 -0.027685 -0.046630 0.413143 14 C 0.071961 5.341359 0.445000 0.395905 0.415901 -0.026573 15 H -0.069582 0.445000 0.548156 -0.031321 -0.031623 -0.005091 16 H -0.027685 0.395905 -0.031321 0.586174 -0.032775 -0.007434 17 H -0.046630 0.415901 -0.031623 -0.032775 0.577815 0.007488 18 H 0.413143 -0.026573 -0.005091 -0.007434 0.007488 0.572275 19 H 0.377866 -0.039607 0.007426 -0.007834 -0.005873 -0.035257 20 H -0.004154 0.001949 0.000072 0.000009 -0.000205 -0.000100 21 H 0.009801 -0.002866 0.000085 -0.000101 0.000597 -0.000046 19 20 21 1 C -0.000888 0.396430 0.374090 2 Si 0.001338 -0.029250 -0.010563 3 C 0.007495 -0.001291 -0.014322 4 C -0.006332 0.014139 0.013444 5 C -0.001746 -0.015635 -0.035526 6 H 0.000031 -0.001318 -0.012369 7 H 0.000000 -0.008450 0.007511 8 H 0.000171 -0.000139 0.001011 9 H 0.000022 -0.000178 -0.000134 10 H 0.000037 0.000020 -0.000136 11 H 0.000433 0.000007 -0.000177 12 F 0.002366 -0.002604 0.000629 13 C 0.377866 -0.004154 0.009801 14 C -0.039607 0.001949 -0.002866 15 H 0.007426 0.000072 0.000085 16 H -0.007834 0.000009 -0.000101 17 H -0.005873 -0.000205 0.000597 18 H -0.035257 -0.000100 -0.000046 19 H 0.579750 0.000100 -0.000068 20 H 0.000100 0.561034 -0.031812 21 H -0.000068 -0.031812 0.577939 Mulliken charges: 1 1 C -0.718309 2 Si 1.663038 3 C -0.680638 4 C -0.183887 5 C -0.131419 6 H 0.100081 7 H 0.111622 8 H 0.105091 9 H 0.100202 10 H 0.131956 11 H 0.114444 12 F -0.530475 13 C -0.451692 14 C -0.496284 15 H 0.139364 16 H 0.116860 17 H 0.121182 18 H 0.123907 19 H 0.120570 20 H 0.121377 21 H 0.123009 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473923 2 Si 1.663038 3 C -0.434238 4 C 0.021406 5 C 0.080284 12 F -0.530475 13 C -0.207215 14 C -0.118878 APT charges: 1 1 C -0.294105 2 Si 1.580946 3 C -0.291052 4 C 0.115297 5 C 0.120449 6 H -0.059616 7 H -0.039915 8 H -0.044871 9 H -0.054449 10 H -0.019713 11 H -0.002998 12 F -0.695635 13 C -0.276899 14 C 0.090594 15 H -0.007805 16 H -0.045056 17 H -0.016184 18 H -0.025937 19 H -0.013939 20 H -0.008577 21 H -0.010533 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313216 2 Si 1.580946 3 C -0.313763 4 C 0.015976 5 C 0.020917 12 F -0.695635 13 C -0.316776 14 C 0.021550 Electronic spatial extent (au): = 1312.6509 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3814 Y= 0.4992 Z= -1.7700 Tot= 1.8782 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2362 YY= -57.9207 ZZ= -60.6542 XY= 0.3327 XZ= -1.9615 YZ= 1.3232 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3675 YY= 0.6830 ZZ= -2.0505 XY= 0.3327 XZ= -1.9615 YZ= 1.3232 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.3106 YYY= -6.5047 ZZZ= 4.9732 XYY= 2.1102 XXY= -3.3043 XXZ= 4.3817 XZZ= -1.2134 YZZ= 2.0473 YYZ= 3.0888 XYZ= 2.3978 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1162.1721 YYYY= -363.5405 ZZZZ= -288.9199 XXXY= -7.4773 XXXZ= 3.6544 YYYX= -6.4655 YYYZ= -8.9114 ZZZX= 2.1442 ZZZY= -3.1367 XXYY= -256.2520 XXZZ= -241.9843 YYZZ= -107.1736 XXYZ= -5.0880 YYXZ= 1.6221 ZZXY= 1.3388 N-N= 4.849427155354D+02 E-N=-2.446237007058D+03 KE= 6.240410284360D+02 Exact polarizability: 107.927 0.768 88.572 -0.558 2.805 80.882 Approx polarizability: 132.698 -0.480 124.876 -0.119 0.453 122.078 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017053 -0.000040523 -0.000245289 2 14 0.000028865 0.000048553 -0.000015964 3 6 0.000068881 -0.000049021 -0.000206010 4 6 0.000064858 0.000046658 -0.000061979 5 6 0.000010690 0.000047209 -0.000084815 6 1 0.000018499 -0.000025614 0.000008379 7 1 -0.000026227 -0.000024022 0.000076309 8 1 -0.000007349 -0.000018974 0.000058833 9 1 -0.000059851 -0.000027114 0.000001297 10 1 -0.000034551 -0.000063889 0.000076110 11 1 -0.000033617 0.000105159 0.000131265 12 9 -0.000000000 -0.000008425 0.000001619 13 6 -0.000407917 0.001030545 -0.000071520 14 6 -0.004674810 0.003996250 0.003530818 15 1 -0.000329304 0.000279973 -0.000699808 16 1 0.003822117 -0.000331982 -0.002921133 17 1 0.001178898 -0.003938314 0.000101804 18 1 0.000360164 -0.001042414 -0.000030035 19 1 0.000022006 -0.000013212 0.000104368 20 1 0.000040547 0.000101105 0.000146882 21 1 -0.000024846 -0.000071949 0.000098869 ------------------------------------------------------------------- Cartesian Forces: Max 0.004674810 RMS 0.001220412 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 54 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9158606277 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= 0.000055 -0.000021 -0.000134 Rot= 1.000000 -0.000027 0.000015 -0.000003 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) = -626.034794031 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.52291502D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.46D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.89D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.36D-02 2.41D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.23D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.88D-07 4.57D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.43D-10 1.69D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.27D-13 5.04D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.29D-16 1.87D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.54 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. ********************************************************************** Alpha occ. eigenvalues -- -66.10932 -24.64791 -10.17207 -10.17104 -10.16598 Alpha occ. eigenvalues -- -10.16083 -10.15307 -10.15290 -5.27934 -3.64012 Alpha occ. eigenvalues -- -3.63665 -3.63592 -1.16482 -0.80777 -0.76043 Alpha occ. eigenvalues -- -0.71187 -0.65199 -0.62022 -0.57004 -0.51449 Alpha occ. eigenvalues -- -0.47212 -0.46724 -0.44923 -0.44091 -0.43042 Alpha occ. eigenvalues -- -0.41340 -0.40906 -0.39089 -0.37094 -0.36567 Alpha occ. eigenvalues -- -0.35554 -0.35472 -0.33993 -0.33066 -0.28832 Alpha occ. eigenvalues -- -0.28376 Alpha virt. eigenvalues -- -0.00755 0.00509 0.01401 0.01888 0.03324 Alpha virt. eigenvalues -- 0.03648 0.04077 0.05094 0.05545 0.05881 Alpha virt. eigenvalues -- 0.06261 0.07216 0.08213 0.08559 0.08834 Alpha virt. eigenvalues -- 0.09910 0.10345 0.10748 0.11367 0.11569 Alpha virt. eigenvalues -- 0.11919 0.12459 0.12819 0.13463 0.14435 Alpha virt. eigenvalues -- 0.14671 0.15235 0.15685 0.16228 0.16398 Alpha virt. eigenvalues -- 0.17186 0.18155 0.20070 0.20545 0.20807 Alpha virt. eigenvalues -- 0.21147 0.22856 0.22924 0.24346 0.24910 Alpha virt. eigenvalues -- 0.25710 0.26243 0.26747 0.28087 0.29540 Alpha virt. eigenvalues -- 0.30328 0.30514 0.30922 0.32902 0.33445 Alpha virt. eigenvalues -- 0.33970 0.35516 0.36186 0.36945 0.37649 Alpha virt. eigenvalues -- 0.39800 0.41176 0.42055 0.42239 0.43493 Alpha virt. eigenvalues -- 0.44415 0.46174 0.46705 0.47213 0.48892 Alpha virt. eigenvalues -- 0.51199 0.51363 0.52150 0.54704 0.55187 Alpha virt. eigenvalues -- 0.55720 0.57296 0.58143 0.60223 0.60965 Alpha virt. eigenvalues -- 0.62158 0.62991 0.63667 0.63849 0.64984 Alpha virt. eigenvalues -- 0.66312 0.67080 0.67292 0.70494 0.70848 Alpha virt. eigenvalues -- 0.71908 0.72265 0.73423 0.74243 0.75121 Alpha virt. eigenvalues -- 0.75426 0.76405 0.77447 0.80263 0.80939 Alpha virt. eigenvalues -- 0.83222 0.85842 0.86597 0.88228 0.89274 Alpha virt. eigenvalues -- 0.92230 0.94072 0.95564 0.97465 0.98414 Alpha virt. eigenvalues -- 1.04000 1.05329 1.06632 1.08550 1.09040 Alpha virt. eigenvalues -- 1.13134 1.14712 1.15520 1.18231 1.18947 Alpha virt. eigenvalues -- 1.23314 1.23894 1.25423 1.27060 1.28445 Alpha virt. eigenvalues -- 1.29358 1.31075 1.32929 1.35469 1.36864 Alpha virt. eigenvalues -- 1.38138 1.38583 1.39954 1.43548 1.44085 Alpha virt. eigenvalues -- 1.46133 1.47669 1.48669 1.51019 1.52499 Alpha virt. eigenvalues -- 1.57116 1.65087 1.68248 1.69419 1.72928 Alpha virt. eigenvalues -- 1.73772 1.77932 1.80026 1.80478 1.82438 Alpha virt. eigenvalues -- 1.84275 1.86771 1.87204 1.88354 1.89799 Alpha virt. eigenvalues -- 1.91667 1.93550 1.97975 1.99791 2.02008 Alpha virt. eigenvalues -- 2.02876 2.07586 2.09201 2.12017 2.13999 Alpha virt. eigenvalues -- 2.16126 2.18056 2.19701 2.21534 2.22771 Alpha virt. eigenvalues -- 2.23645 2.25646 2.27038 2.28552 2.30595 Alpha virt. eigenvalues -- 2.32523 2.33619 2.34802 2.37576 2.38472 Alpha virt. eigenvalues -- 2.39628 2.42666 2.43729 2.46476 2.47274 Alpha virt. eigenvalues -- 2.51741 2.56352 2.57131 2.60875 2.64465 Alpha virt. eigenvalues -- 2.70414 2.73799 2.75510 2.76742 2.78099 Alpha virt. eigenvalues -- 2.80012 2.80923 2.81555 2.83499 2.84836 Alpha virt. eigenvalues -- 2.87080 2.90117 2.91281 2.98194 3.03620 Alpha virt. eigenvalues -- 3.12010 3.20604 3.21627 3.23702 3.26738 Alpha virt. eigenvalues -- 3.27664 3.28662 3.29471 3.33028 3.35963 Alpha virt. eigenvalues -- 3.40598 3.41883 3.44016 3.44766 3.47421 Alpha virt. eigenvalues -- 3.49559 3.51051 3.52615 3.54718 3.55500 Alpha virt. eigenvalues -- 3.55912 3.58771 3.60666 3.60840 3.63608 Alpha virt. eigenvalues -- 3.65326 3.65870 3.69916 3.72985 3.73976 Alpha virt. eigenvalues -- 3.80142 3.81711 3.85798 3.90883 3.93701 Alpha virt. eigenvalues -- 4.18800 4.19589 4.21044 4.23202 4.23783 Alpha virt. eigenvalues -- 4.27642 4.31048 4.39627 4.41601 4.42119 Alpha virt. eigenvalues -- 4.46304 5.97225 6.40385 6.43803 6.49432 Alpha virt. eigenvalues -- 9.10147 9.10292 9.23266 9.27066 9.46461 Alpha virt. eigenvalues -- 11.54713 11.66557 11.74040 23.85090 23.89501 Alpha virt. eigenvalues -- 23.96419 23.99325 24.01438 24.04182 66.89339 Alpha virt. eigenvalues -- 141.47456 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.761474 0.238897 0.014139 -0.054164 0.042532 -0.024260 2 Si 0.238897 11.529868 0.296291 -0.062789 -0.043205 0.001737 3 C 0.014139 0.296291 5.731015 0.093981 -0.067005 0.012217 4 C -0.054164 -0.062789 0.093981 5.300764 0.125125 -0.032652 5 C 0.042532 -0.043205 -0.067005 0.125125 5.383533 0.399169 6 H -0.024260 0.001737 0.012217 -0.032652 0.399169 0.608623 7 H -0.081599 0.018592 -0.009840 -0.049363 0.463601 -0.040299 8 H -0.008114 0.014344 -0.070589 0.454125 -0.054955 -0.008766 9 H 0.018696 0.003661 -0.018739 0.396243 -0.042463 -0.000700 10 H -0.015256 -0.006113 0.399805 -0.055478 0.020108 -0.000149 11 H 0.000879 -0.034798 0.384182 -0.019399 0.013874 -0.000187 12 F 0.049224 0.290369 0.017326 -0.008206 -0.025298 -0.000070 13 C -0.030541 0.268169 -0.076824 0.070781 -0.016988 -0.000996 14 C 0.043045 -0.112791 -0.003621 0.004120 -0.016781 -0.000154 15 H -0.001437 -0.002864 -0.000619 -0.000457 -0.000471 0.000001 16 H 0.000499 0.007071 0.000729 0.000305 -0.000074 -0.000000 17 H -0.005027 0.000118 -0.002000 -0.000487 0.001960 0.000007 18 H -0.000489 -0.031448 -0.010896 0.001037 0.001523 0.000008 19 H -0.000861 0.001271 0.007524 -0.006321 -0.001786 0.000031 20 H 0.396444 -0.029418 -0.001281 0.014173 -0.015724 -0.001319 21 H 0.374016 -0.010502 -0.014350 0.013418 -0.035480 -0.012363 7 8 9 10 11 12 1 C -0.081599 -0.008114 0.018696 -0.015256 0.000879 0.049224 2 Si 0.018592 0.014344 0.003661 -0.006113 -0.034798 0.290369 3 C -0.009840 -0.070589 -0.018739 0.399805 0.384182 0.017326 4 C -0.049363 0.454125 0.396243 -0.055478 -0.019399 -0.008206 5 C 0.463601 -0.054955 -0.042463 0.020108 0.013874 -0.025298 6 H -0.040299 -0.008766 -0.000700 -0.000149 -0.000187 -0.000070 7 H 0.588019 0.007962 -0.007833 0.000805 -0.000248 -0.000654 8 H 0.007962 0.604569 -0.040314 0.007612 -0.010814 -0.000155 9 H -0.007833 -0.040314 0.604842 -0.011524 -0.000680 -0.000045 10 H 0.000805 0.007612 -0.011524 0.562688 -0.029908 -0.001577 11 H -0.000248 -0.010814 -0.000680 -0.029908 0.575594 0.000697 12 F -0.000654 -0.000155 -0.000045 -0.001577 0.000697 9.253260 13 C 0.000842 -0.001103 -0.001452 -0.001217 0.001348 -0.023494 14 C -0.000690 -0.000116 0.000347 -0.001719 0.002819 -0.020208 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003296 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000234 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000508 18 H 0.000003 0.000057 -0.000001 0.000028 0.001408 -0.003719 19 H 0.000001 0.000169 0.000022 0.000037 0.000432 0.002364 20 H -0.008455 -0.000140 -0.000178 0.000020 0.000006 -0.002591 21 H 0.007511 0.001010 -0.000133 -0.000138 -0.000176 0.000627 13 14 15 16 17 18 1 C -0.030541 0.043045 -0.001437 0.000499 -0.005027 -0.000489 2 Si 0.268169 -0.112791 -0.002864 0.007071 0.000118 -0.031448 3 C -0.076824 -0.003621 -0.000619 0.000729 -0.002000 -0.010896 4 C 0.070781 0.004120 -0.000457 0.000305 -0.000487 0.001037 5 C -0.016988 -0.016781 -0.000471 -0.000074 0.001960 0.001523 6 H -0.000996 -0.000154 0.000001 -0.000000 0.000007 0.000008 7 H 0.000842 -0.000690 0.000003 -0.000000 0.000006 0.000003 8 H -0.001103 -0.000116 0.000003 -0.000001 0.000010 0.000057 9 H -0.001452 0.000347 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001217 -0.001719 0.000006 0.000004 0.000001 0.000028 11 H 0.001348 0.002819 0.000005 -0.000015 0.000015 0.001408 12 F -0.023494 -0.020208 0.003296 -0.000234 -0.000508 -0.003719 13 C 5.537834 0.072885 -0.069323 -0.028801 -0.045725 0.413451 14 C 0.072885 5.339406 0.444953 0.396289 0.415597 -0.026831 15 H -0.069323 0.444953 0.547998 -0.031149 -0.031767 -0.005094 16 H -0.028801 0.396289 -0.031149 0.586908 -0.032753 -0.007438 17 H -0.045725 0.415597 -0.031767 -0.032753 0.577119 0.007487 18 H 0.413451 -0.026831 -0.005094 -0.007438 0.007487 0.572194 19 H 0.377946 -0.039656 0.007421 -0.007825 -0.005885 -0.035197 20 H -0.004167 0.001982 0.000072 0.000009 -0.000204 -0.000100 21 H 0.009849 -0.002904 0.000086 -0.000100 0.000593 -0.000047 19 20 21 1 C -0.000861 0.396444 0.374016 2 Si 0.001271 -0.029418 -0.010502 3 C 0.007524 -0.001281 -0.014350 4 C -0.006321 0.014173 0.013418 5 C -0.001786 -0.015724 -0.035480 6 H 0.000031 -0.001319 -0.012363 7 H 0.000001 -0.008455 0.007511 8 H 0.000169 -0.000140 0.001010 9 H 0.000022 -0.000178 -0.000133 10 H 0.000037 0.000020 -0.000138 11 H 0.000432 0.000006 -0.000176 12 F 0.002364 -0.002591 0.000627 13 C 0.377946 -0.004167 0.009849 14 C -0.039656 0.001982 -0.002904 15 H 0.007421 0.000072 0.000086 16 H -0.007825 0.000009 -0.000100 17 H -0.005885 -0.000204 0.000593 18 H -0.035197 -0.000100 -0.000047 19 H 0.579537 0.000100 -0.000067 20 H 0.000100 0.561107 -0.031794 21 H -0.000067 -0.031794 0.577905 Mulliken charges: 1 1 C -0.718094 2 Si 1.663540 3 C -0.681446 4 C -0.184756 5 C -0.131196 6 H 0.100122 7 H 0.111637 8 H 0.105207 9 H 0.100252 10 H 0.131963 11 H 0.114967 12 F -0.530403 13 C -0.452474 14 C -0.495972 15 H 0.139335 16 H 0.116577 17 H 0.121444 18 H 0.124063 19 H 0.120742 20 H 0.121457 21 H 0.123036 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473601 2 Si 1.663540 3 C -0.434516 4 C 0.020703 5 C 0.080563 12 F -0.530403 13 C -0.207670 14 C -0.118615 APT charges: 1 1 C -0.294016 2 Si 1.581294 3 C -0.289578 4 C 0.115140 5 C 0.120155 6 H -0.059738 7 H -0.039827 8 H -0.044960 9 H -0.054336 10 H -0.019172 11 H -0.004867 12 F -0.695842 13 C -0.276634 14 C 0.091196 15 H -0.007666 16 H -0.046749 17 H -0.015127 18 H -0.026065 19 H -0.013853 20 H -0.008859 21 H -0.010498 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313372 2 Si 1.581294 3 C -0.313617 4 C 0.015844 5 C 0.020591 12 F -0.695842 13 C -0.316552 14 C 0.021654 Electronic spatial extent (au): = 1312.8248 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3902 Y= 0.5063 Z= -1.7610 Tot= 1.8734 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2695 YY= -57.9234 ZZ= -60.6657 XY= 0.3459 XZ= -1.9536 YZ= 1.3150 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3500 YY= 0.6961 ZZ= -2.0462 XY= 0.3459 XZ= -1.9536 YZ= 1.3150 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0518 YYY= -6.4324 ZZZ= 5.0434 XYY= 2.1266 XXY= -3.2668 XXZ= 4.4654 XZZ= -1.2255 YZZ= 2.0688 YYZ= 3.1214 XYZ= 2.4140 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.3040 YYYY= -363.5872 ZZZZ= -289.1420 XXXY= -7.3676 XXXZ= 3.8980 YYYX= -6.3746 YYYZ= -9.0496 ZZZX= 2.2034 ZZZY= -3.2542 XXYY= -256.2631 XXZZ= -242.1264 YYZZ= -107.2052 XXYZ= -5.1085 YYXZ= 1.6374 ZZXY= 1.3544 N-N= 4.849158606277D+02 E-N=-2.446174458135D+03 KE= 6.240319781191D+02 Exact polarizability: 108.057 0.740 88.582 -0.622 2.920 80.974 Approx polarizability: 132.832 -0.506 124.868 -0.211 0.622 122.224 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000115570 0.000305284 0.000586164 2 14 0.000101293 0.000025277 -0.000077030 3 6 0.001900200 -0.001794042 -0.006234829 4 6 0.000641435 0.000547889 -0.001011569 5 6 -0.000038888 0.000225827 -0.000246653 6 1 0.000104106 -0.000144055 0.000050476 7 1 -0.000068583 -0.000055085 0.000217398 8 1 -0.000130384 -0.000324648 0.000957490 9 1 -0.000543209 -0.000231289 0.000014951 10 1 -0.000885723 -0.001666848 0.002022728 11 1 -0.001050549 0.003412210 0.004291978 12 9 -0.000011704 -0.000011012 0.000006963 13 6 0.000013378 -0.000069525 -0.000033434 14 6 0.000153799 -0.000209265 0.000043639 15 1 -0.000026012 0.000022270 -0.000099239 16 1 -0.000075201 0.000004113 0.000060282 17 1 -0.000055709 0.000186901 0.000000071 18 1 -0.000033706 0.000084322 0.000000766 19 1 0.000007078 -0.000012732 0.000038869 20 1 -0.000134358 -0.000356748 -0.000517919 21 1 0.000017167 0.000061155 -0.000071101 ------------------------------------------------------------------- Cartesian Forces: Max 0.006234829 RMS 0.001187793 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 55 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9620307620 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= -0.000055 0.000021 0.000134 Rot= 1.000000 0.000027 -0.000015 0.000003 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) = -626.034792430 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51068823D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.48D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.38D-02 2.37D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.15D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.85D-07 4.56D-05. 38 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.41D-10 1.71D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.25D-13 5.00D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.25D-16 1.83D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 362 with 66 vectors. Isotropic polarizability for W= 0.000000 92.45 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. ********************************************************************** Alpha occ. eigenvalues -- -66.10928 -24.64783 -10.17188 -10.17095 -10.16598 Alpha occ. eigenvalues -- -10.16080 -10.15270 -10.15212 -5.27929 -3.64007 Alpha occ. eigenvalues -- -3.63660 -3.63587 -1.16473 -0.80772 -0.76045 Alpha occ. eigenvalues -- -0.71221 -0.65222 -0.62031 -0.57010 -0.51472 Alpha occ. eigenvalues -- -0.47203 -0.46777 -0.44925 -0.44090 -0.43062 Alpha occ. eigenvalues -- -0.41320 -0.40902 -0.39085 -0.37107 -0.36563 Alpha occ. eigenvalues -- -0.35574 -0.35471 -0.34024 -0.33070 -0.28824 Alpha occ. eigenvalues -- -0.28368 Alpha virt. eigenvalues -- -0.00743 0.00508 0.01392 0.01892 0.03327 Alpha virt. eigenvalues -- 0.03666 0.04067 0.05094 0.05551 0.05906 Alpha virt. eigenvalues -- 0.06270 0.07220 0.08216 0.08568 0.08832 Alpha virt. eigenvalues -- 0.09913 0.10348 0.10775 0.11357 0.11570 Alpha virt. eigenvalues -- 0.11928 0.12477 0.12827 0.13482 0.14441 Alpha virt. eigenvalues -- 0.14673 0.15244 0.15687 0.16235 0.16391 Alpha virt. eigenvalues -- 0.17208 0.18181 0.20089 0.20549 0.20804 Alpha virt. eigenvalues -- 0.21174 0.22854 0.22958 0.24354 0.24951 Alpha virt. eigenvalues -- 0.25706 0.26282 0.26773 0.28076 0.29508 Alpha virt. eigenvalues -- 0.30317 0.30513 0.30934 0.32896 0.33462 Alpha virt. eigenvalues -- 0.33968 0.35537 0.36197 0.36939 0.37667 Alpha virt. eigenvalues -- 0.39794 0.41178 0.42067 0.42230 0.43509 Alpha virt. eigenvalues -- 0.44436 0.46203 0.46714 0.47217 0.48914 Alpha virt. eigenvalues -- 0.51205 0.51327 0.52114 0.54737 0.55191 Alpha virt. eigenvalues -- 0.55730 0.57295 0.58158 0.60255 0.61014 Alpha virt. eigenvalues -- 0.62147 0.63002 0.63695 0.63869 0.65159 Alpha virt. eigenvalues -- 0.66376 0.67071 0.67349 0.70611 0.70844 Alpha virt. eigenvalues -- 0.71890 0.72343 0.73407 0.74246 0.75115 Alpha virt. eigenvalues -- 0.75463 0.76410 0.77443 0.80266 0.80927 Alpha virt. eigenvalues -- 0.83221 0.85844 0.86576 0.88229 0.89272 Alpha virt. eigenvalues -- 0.92253 0.94071 0.95506 0.97465 0.98434 Alpha virt. eigenvalues -- 1.04019 1.05351 1.06701 1.08579 1.09040 Alpha virt. eigenvalues -- 1.13114 1.14725 1.15534 1.18225 1.18952 Alpha virt. eigenvalues -- 1.23323 1.23888 1.25471 1.27062 1.28438 Alpha virt. eigenvalues -- 1.29379 1.31079 1.32964 1.35482 1.36889 Alpha virt. eigenvalues -- 1.38140 1.38566 1.39960 1.43565 1.44079 Alpha virt. eigenvalues -- 1.46134 1.47699 1.48685 1.51052 1.52518 Alpha virt. eigenvalues -- 1.57133 1.65133 1.68333 1.69546 1.72998 Alpha virt. eigenvalues -- 1.73794 1.77973 1.80021 1.80601 1.82417 Alpha virt. eigenvalues -- 1.84305 1.86612 1.87339 1.88388 1.89954 Alpha virt. eigenvalues -- 1.91696 1.93577 1.98069 1.99975 2.02136 Alpha virt. eigenvalues -- 2.02941 2.07622 2.09214 2.11987 2.14159 Alpha virt. eigenvalues -- 2.16171 2.18149 2.19661 2.21548 2.22927 Alpha virt. eigenvalues -- 2.23740 2.25856 2.27256 2.28606 2.30774 Alpha virt. eigenvalues -- 2.32631 2.33667 2.35238 2.37584 2.38790 Alpha virt. eigenvalues -- 2.39609 2.42738 2.43679 2.46540 2.47329 Alpha virt. eigenvalues -- 2.51898 2.56479 2.57267 2.60927 2.64472 Alpha virt. eigenvalues -- 2.70413 2.73781 2.75579 2.76809 2.78114 Alpha virt. eigenvalues -- 2.80011 2.80969 2.81524 2.83462 2.84826 Alpha virt. eigenvalues -- 2.87146 2.90115 2.91136 2.98251 3.03578 Alpha virt. eigenvalues -- 3.12050 3.20680 3.21997 3.23711 3.26823 Alpha virt. eigenvalues -- 3.27605 3.28682 3.29445 3.32803 3.35981 Alpha virt. eigenvalues -- 3.40586 3.41884 3.44021 3.44695 3.47396 Alpha virt. eigenvalues -- 3.49573 3.51105 3.52588 3.54722 3.55458 Alpha virt. eigenvalues -- 3.55921 3.58780 3.60683 3.60875 3.63598 Alpha virt. eigenvalues -- 3.65371 3.65854 3.69923 3.72904 3.73938 Alpha virt. eigenvalues -- 3.80021 3.81741 3.85936 3.90969 3.93786 Alpha virt. eigenvalues -- 4.18990 4.19842 4.21256 4.23279 4.23812 Alpha virt. eigenvalues -- 4.27966 4.31122 4.39734 4.41672 4.42343 Alpha virt. eigenvalues -- 4.46428 5.97230 6.40396 6.43810 6.49438 Alpha virt. eigenvalues -- 9.10156 9.10300 9.23274 9.27072 9.46471 Alpha virt. eigenvalues -- 11.54711 11.66562 11.74039 23.85276 23.89565 Alpha virt. eigenvalues -- 23.96635 23.99639 24.01512 24.04484 66.89349 Alpha virt. eigenvalues -- 141.47465 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.760763 0.238590 0.014193 -0.053258 0.041947 -0.024134 2 Si 0.238590 11.528652 0.299159 -0.063740 -0.042444 0.001739 3 C 0.014193 0.299159 5.728138 0.091565 -0.066946 0.012100 4 C -0.053258 -0.063740 0.091565 5.301456 0.125558 -0.032579 5 C 0.041947 -0.042444 -0.066946 0.125558 5.382803 0.399131 6 H -0.024134 0.001739 0.012100 -0.032579 0.399131 0.608656 7 H -0.081903 0.018652 -0.009791 -0.049710 0.464133 -0.040318 8 H -0.008355 0.014273 -0.069452 0.452666 -0.054141 -0.008772 9 H 0.018854 0.003673 -0.019023 0.396586 -0.042780 -0.000697 10 H -0.015231 -0.007067 0.401831 -0.057092 0.020308 -0.000145 11 H 0.001024 -0.033594 0.383145 -0.017063 0.013331 -0.000184 12 F 0.049261 0.290571 0.017282 -0.008171 -0.025442 -0.000069 13 C -0.029567 0.267817 -0.077999 0.071269 -0.017266 -0.001000 14 C 0.043017 -0.112702 -0.003844 0.004132 -0.016768 -0.000150 15 H -0.001454 -0.002839 -0.000623 -0.000459 -0.000464 0.000001 16 H 0.000500 0.007057 0.000729 0.000309 -0.000078 -0.000000 17 H -0.005016 0.000109 -0.002003 -0.000491 0.001965 0.000007 18 H -0.000505 -0.031411 -0.010945 0.001030 0.001533 0.000008 19 H -0.000935 0.001406 0.007472 -0.006345 -0.001751 0.000031 20 H 0.396473 -0.029175 -0.001286 0.014129 -0.015601 -0.001318 21 H 0.373986 -0.010497 -0.014237 0.013338 -0.035419 -0.012373 7 8 9 10 11 12 1 C -0.081903 -0.008355 0.018854 -0.015231 0.001024 0.049261 2 Si 0.018652 0.014273 0.003673 -0.007067 -0.033594 0.290571 3 C -0.009791 -0.069452 -0.019023 0.401831 0.383145 0.017282 4 C -0.049710 0.452666 0.396586 -0.057092 -0.017063 -0.008171 5 C 0.464133 -0.054141 -0.042780 0.020308 0.013331 -0.025442 6 H -0.040318 -0.008772 -0.000697 -0.000145 -0.000184 -0.000069 7 H 0.588008 0.007971 -0.007834 0.000822 -0.000244 -0.000648 8 H 0.007971 0.604669 -0.040348 0.007615 -0.010797 -0.000153 9 H -0.007834 -0.040348 0.605055 -0.011556 -0.000657 -0.000045 10 H 0.000822 0.007615 -0.011556 0.563401 -0.030269 -0.001517 11 H -0.000244 -0.010797 -0.000657 -0.030269 0.574697 0.000641 12 F -0.000648 -0.000153 -0.000045 -0.001517 0.000641 9.253141 13 C 0.000838 -0.001153 -0.001455 -0.001302 0.001589 -0.023511 14 C -0.000694 -0.000127 0.000349 -0.001710 0.002829 -0.020165 15 H 0.000003 0.000003 0.000000 0.000006 0.000006 0.003299 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000234 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000508 18 H 0.000003 0.000058 -0.000001 0.000030 0.001410 -0.003726 19 H 0.000000 0.000172 0.000022 0.000038 0.000434 0.002369 20 H -0.008446 -0.000139 -0.000178 0.000020 0.000007 -0.002610 21 H 0.007513 0.001015 -0.000135 -0.000134 -0.000177 0.000633 13 14 15 16 17 18 1 C -0.029567 0.043017 -0.001454 0.000500 -0.005016 -0.000505 2 Si 0.267817 -0.112702 -0.002839 0.007057 0.000109 -0.031411 3 C -0.077999 -0.003844 -0.000623 0.000729 -0.002003 -0.010945 4 C 0.071269 0.004132 -0.000459 0.000309 -0.000491 0.001030 5 C -0.017266 -0.016768 -0.000464 -0.000078 0.001965 0.001533 6 H -0.001000 -0.000150 0.000001 -0.000000 0.000007 0.000008 7 H 0.000838 -0.000694 0.000003 -0.000000 0.000006 0.000003 8 H -0.001153 -0.000127 0.000003 -0.000001 0.000010 0.000058 9 H -0.001455 0.000349 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001302 -0.001710 0.000006 0.000004 0.000001 0.000030 11 H 0.001589 0.002829 0.000006 -0.000015 0.000015 0.001410 12 F -0.023511 -0.020165 0.003299 -0.000234 -0.000508 -0.003726 13 C 5.537971 0.072699 -0.069329 -0.028745 -0.045854 0.413362 14 C 0.072699 5.339438 0.444968 0.396270 0.415680 -0.026705 15 H -0.069329 0.444968 0.547947 -0.031161 -0.031755 -0.005096 16 H -0.028745 0.396270 -0.031161 0.586895 -0.032749 -0.007439 17 H -0.045854 0.415680 -0.031755 -0.032749 0.577163 0.007489 18 H 0.413362 -0.026705 -0.005096 -0.007439 0.007489 0.572301 19 H 0.377854 -0.039609 0.007426 -0.007824 -0.005883 -0.035229 20 H -0.004181 0.001960 0.000073 0.000009 -0.000202 -0.000100 21 H 0.009796 -0.002926 0.000087 -0.000100 0.000594 -0.000046 19 20 21 1 C -0.000935 0.396473 0.373986 2 Si 0.001406 -0.029175 -0.010497 3 C 0.007472 -0.001286 -0.014237 4 C -0.006345 0.014129 0.013338 5 C -0.001751 -0.015601 -0.035419 6 H 0.000031 -0.001318 -0.012373 7 H 0.000000 -0.008446 0.007513 8 H 0.000172 -0.000139 0.001015 9 H 0.000022 -0.000178 -0.000135 10 H 0.000038 0.000020 -0.000134 11 H 0.000434 0.000007 -0.000177 12 F 0.002369 -0.002610 0.000633 13 C 0.377854 -0.004181 0.009796 14 C -0.039609 0.001960 -0.002926 15 H 0.007426 0.000073 0.000087 16 H -0.007824 0.000009 -0.000100 17 H -0.005883 -0.000202 0.000594 18 H -0.035229 -0.000100 -0.000046 19 H 0.579714 0.000100 -0.000066 20 H 0.000100 0.561006 -0.031836 21 H -0.000066 -0.031836 0.578057 Mulliken charges: 1 1 C -0.718250 2 Si 1.661770 3 C -0.679463 4 C -0.183130 5 C -0.131605 6 H 0.100065 7 H 0.111639 8 H 0.104987 9 H 0.100172 10 H 0.131945 11 H 0.113873 12 F -0.530397 13 C -0.451833 14 C -0.495943 15 H 0.139362 16 H 0.116577 17 H 0.121422 18 H 0.123980 19 H 0.120606 20 H 0.121295 21 H 0.122928 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.474027 2 Si 1.661770 3 C -0.433645 4 C 0.022029 5 C 0.080099 12 F -0.530397 13 C -0.207246 14 C -0.118583 APT charges: 1 1 C -0.294330 2 Si 1.581027 3 C -0.292764 4 C 0.115376 5 C 0.120772 6 H -0.059486 7 H -0.040023 8 H -0.044741 9 H -0.054627 10 H -0.020389 11 H -0.000991 12 F -0.695456 13 C -0.276994 14 C 0.091081 15 H -0.007608 16 H -0.046755 17 H -0.015214 18 H -0.026068 19 H -0.013820 20 H -0.008465 21 H -0.010526 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313321 2 Si 1.581027 3 C -0.314144 4 C 0.016008 5 C 0.021263 12 F -0.695456 13 C -0.316882 14 C 0.021505 Electronic spatial extent (au): = 1312.6817 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3853 Y= 0.5026 Z= -1.7727 Tot= 1.8824 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2782 YY= -57.9023 ZZ= -60.6471 XY= 0.3438 XZ= -1.9379 YZ= 1.3337 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3310 YY= 0.7070 ZZ= -2.0379 XY= 0.3438 XZ= -1.9379 YZ= 1.3337 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1256 YYY= -6.5008 ZZZ= 4.9425 XYY= 2.1145 XXY= -3.2738 XXZ= 4.4191 XZZ= -1.2435 YZZ= 2.0471 YYZ= 3.0702 XYZ= 2.3970 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.5469 YYYY= -363.1964 ZZZZ= -288.8135 XXXY= -7.4284 XXXZ= 4.0336 YYYX= -6.3764 YYYZ= -8.7862 ZZZX= 2.3353 ZZZY= -3.0354 XXYY= -256.2188 XXZZ= -242.0678 YYZZ= -107.1072 XXYZ= -5.0064 YYXZ= 1.7029 ZZXY= 1.3615 N-N= 4.849620307620D+02 E-N=-2.446279907829D+03 KE= 6.240473234499D+02 Exact polarizability: 108.094 0.819 88.440 -0.644 2.693 80.827 Approx polarizability: 132.863 -0.386 124.688 -0.209 0.302 121.983 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000116987 -0.000308273 -0.000588466 2 14 -0.000099996 -0.000025818 0.000076142 3 6 -0.001938532 0.002036890 0.006415970 4 6 -0.000638331 -0.000552788 0.001019664 5 6 0.000039361 -0.000227145 0.000246799 6 1 -0.000104997 0.000143025 -0.000050187 7 1 0.000067990 0.000053263 -0.000217119 8 1 0.000132037 0.000327708 -0.000966884 9 1 0.000540616 0.000229078 -0.000016230 10 1 0.000864477 0.001618960 -0.001972834 11 1 0.001110038 -0.003604344 -0.004525896 12 9 0.000011239 0.000010101 -0.000007673 13 6 -0.000013203 0.000070591 0.000033372 14 6 -0.000154018 0.000210199 -0.000042806 15 1 0.000025836 -0.000021613 0.000100054 16 1 0.000075229 -0.000002252 -0.000059429 17 1 0.000055119 -0.000185460 0.000001322 18 1 0.000034302 -0.000083138 -0.000001203 19 1 -0.000006724 0.000014200 -0.000038694 20 1 0.000134275 0.000357888 0.000522022 21 1 -0.000017732 -0.000061072 0.000072075 ------------------------------------------------------------------- Cartesian Forces: Max 0.006415970 RMS 0.001230837 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 55 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9651879038 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= -0.000002 -0.000037 -0.000153 Rot= 1.000000 0.000028 0.000012 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) = -626.034792099 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51791853D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.46D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.89D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.36D-02 2.39D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.66D-04 1.15D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.82D-07 4.56D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.39D-10 1.72D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.25D-13 4.83D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.25D-16 1.83D-09. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.44 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. ********************************************************************** Alpha occ. eigenvalues -- -66.10928 -24.64789 -10.17194 -10.17089 -10.16597 Alpha occ. eigenvalues -- -10.16080 -10.15260 -10.15219 -5.27929 -3.64008 Alpha occ. eigenvalues -- -3.63660 -3.63588 -1.16480 -0.80773 -0.76042 Alpha occ. eigenvalues -- -0.71222 -0.65223 -0.62031 -0.57014 -0.51465 Alpha occ. eigenvalues -- -0.47244 -0.46752 -0.44922 -0.44090 -0.43046 Alpha occ. eigenvalues -- -0.41345 -0.40904 -0.39083 -0.37111 -0.36570 Alpha occ. eigenvalues -- -0.35563 -0.35476 -0.34017 -0.33074 -0.28826 Alpha occ. eigenvalues -- -0.28369 Alpha virt. eigenvalues -- -0.00747 0.00511 0.01398 0.01892 0.03318 Alpha virt. eigenvalues -- 0.03673 0.04079 0.05098 0.05555 0.05893 Alpha virt. eigenvalues -- 0.06265 0.07216 0.08223 0.08565 0.08836 Alpha virt. eigenvalues -- 0.09916 0.10349 0.10759 0.11366 0.11570 Alpha virt. eigenvalues -- 0.11932 0.12467 0.12825 0.13475 0.14453 Alpha virt. eigenvalues -- 0.14675 0.15229 0.15693 0.16234 0.16400 Alpha virt. eigenvalues -- 0.17197 0.18169 0.20098 0.20555 0.20805 Alpha virt. eigenvalues -- 0.21192 0.22860 0.22951 0.24346 0.24936 Alpha virt. eigenvalues -- 0.25736 0.26264 0.26757 0.28079 0.29539 Alpha virt. eigenvalues -- 0.30327 0.30519 0.30926 0.32915 0.33450 Alpha virt. eigenvalues -- 0.33983 0.35524 0.36191 0.36943 0.37643 Alpha virt. eigenvalues -- 0.39803 0.41173 0.42060 0.42234 0.43502 Alpha virt. eigenvalues -- 0.44429 0.46199 0.46718 0.47206 0.48905 Alpha virt. eigenvalues -- 0.51210 0.51342 0.52129 0.54719 0.55195 Alpha virt. eigenvalues -- 0.55728 0.57297 0.58167 0.60228 0.60997 Alpha virt. eigenvalues -- 0.62177 0.63009 0.63724 0.63887 0.65061 Alpha virt. eigenvalues -- 0.66400 0.67107 0.67331 0.70567 0.70867 Alpha virt. eigenvalues -- 0.71924 0.72301 0.73473 0.74259 0.75121 Alpha virt. eigenvalues -- 0.75447 0.76388 0.77457 0.80275 0.80934 Alpha virt. eigenvalues -- 0.83210 0.85845 0.86585 0.88233 0.89275 Alpha virt. eigenvalues -- 0.92233 0.94070 0.95547 0.97464 0.98434 Alpha virt. eigenvalues -- 1.04021 1.05343 1.06687 1.08570 1.09040 Alpha virt. eigenvalues -- 1.13124 1.14715 1.15531 1.18224 1.18971 Alpha virt. eigenvalues -- 1.23322 1.23890 1.25466 1.27060 1.28450 Alpha virt. eigenvalues -- 1.29365 1.31080 1.32953 1.35489 1.36877 Alpha virt. eigenvalues -- 1.38131 1.38567 1.39967 1.43557 1.44088 Alpha virt. eigenvalues -- 1.46136 1.47685 1.48685 1.51036 1.52511 Alpha virt. eigenvalues -- 1.57136 1.65107 1.68383 1.69535 1.72956 Alpha virt. eigenvalues -- 1.73789 1.77981 1.80022 1.80585 1.82437 Alpha virt. eigenvalues -- 1.84321 1.86725 1.87243 1.88412 1.89906 Alpha virt. eigenvalues -- 1.91749 1.93574 1.98116 1.99875 2.02087 Alpha virt. eigenvalues -- 2.03073 2.07638 2.09217 2.11992 2.14129 Alpha virt. eigenvalues -- 2.16171 2.18118 2.19696 2.21554 2.22828 Alpha virt. eigenvalues -- 2.23786 2.25816 2.27172 2.28814 2.30783 Alpha virt. eigenvalues -- 2.32594 2.33718 2.35079 2.37591 2.38858 Alpha virt. eigenvalues -- 2.39605 2.42701 2.43765 2.46484 2.47346 Alpha virt. eigenvalues -- 2.51881 2.56506 2.57245 2.60983 2.64474 Alpha virt. eigenvalues -- 2.70415 2.73798 2.75547 2.76797 2.78122 Alpha virt. eigenvalues -- 2.80025 2.80953 2.81541 2.83492 2.84821 Alpha virt. eigenvalues -- 2.87152 2.90068 2.91187 2.98258 3.03585 Alpha virt. eigenvalues -- 3.12029 3.20669 3.21946 3.23703 3.26714 Alpha virt. eigenvalues -- 3.27640 3.28701 3.29494 3.32886 3.35984 Alpha virt. eigenvalues -- 3.40578 3.41865 3.44014 3.44719 3.47413 Alpha virt. eigenvalues -- 3.49559 3.51069 3.52616 3.54707 3.55554 Alpha virt. eigenvalues -- 3.55900 3.58751 3.60681 3.60845 3.63641 Alpha virt. eigenvalues -- 3.65334 3.65891 3.69925 3.72894 3.73908 Alpha virt. eigenvalues -- 3.80025 3.81748 3.85859 3.91069 3.93769 Alpha virt. eigenvalues -- 4.19054 4.19721 4.21339 4.23297 4.23772 Alpha virt. eigenvalues -- 4.28004 4.31132 4.39811 4.41701 4.42252 Alpha virt. eigenvalues -- 4.46427 5.97230 6.40389 6.43804 6.49436 Alpha virt. eigenvalues -- 9.10150 9.10294 9.23272 9.27068 9.46466 Alpha virt. eigenvalues -- 11.54710 11.66561 11.74042 23.85301 23.89533 Alpha virt. eigenvalues -- 23.96622 23.99630 24.01475 24.04573 66.89344 Alpha virt. eigenvalues -- 141.47465 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.757023 0.239026 0.014582 -0.053902 0.042727 -0.024318 2 Si 0.239026 11.529265 0.297532 -0.062680 -0.043263 0.001731 3 C 0.014582 0.297532 5.729866 0.092524 -0.066771 0.012234 4 C -0.053902 -0.062680 0.092524 5.300752 0.125686 -0.032708 5 C 0.042727 -0.043263 -0.066771 0.125686 5.382103 0.399264 6 H -0.024318 0.001731 0.012234 -0.032708 0.399264 0.608724 7 H -0.081324 0.018578 -0.009877 -0.049187 0.463287 -0.040318 8 H -0.008282 0.014349 -0.070189 0.453680 -0.054679 -0.008767 9 H 0.018642 0.003677 -0.018862 0.396404 -0.042473 -0.000700 10 H -0.015276 -0.006506 0.400631 -0.056146 0.020205 -0.000148 11 H 0.000930 -0.034260 0.383763 -0.018350 0.013621 -0.000186 12 F 0.049255 0.290321 0.017340 -0.008180 -0.025427 -0.000070 13 C -0.029323 0.267901 -0.077668 0.071011 -0.017141 -0.000999 14 C 0.042688 -0.112657 -0.003630 0.004079 -0.016679 -0.000153 15 H -0.001444 -0.002860 -0.000624 -0.000456 -0.000470 0.000001 16 H 0.000500 0.007052 0.000728 0.000307 -0.000075 -0.000000 17 H -0.005023 0.000159 -0.001997 -0.000492 0.001957 0.000007 18 H -0.000517 -0.031400 -0.010908 0.001035 0.001523 0.000008 19 H -0.000889 0.001262 0.007504 -0.006331 -0.001768 0.000031 20 H 0.396391 -0.028324 -0.001305 0.013946 -0.014954 -0.001310 21 H 0.374983 -0.010691 -0.014332 0.013438 -0.036116 -0.012367 7 8 9 10 11 12 1 C -0.081324 -0.008282 0.018642 -0.015276 0.000930 0.049255 2 Si 0.018578 0.014349 0.003677 -0.006506 -0.034260 0.290321 3 C -0.009877 -0.070189 -0.018862 0.400631 0.383763 0.017340 4 C -0.049187 0.453680 0.396404 -0.056146 -0.018350 -0.008180 5 C 0.463287 -0.054679 -0.042473 0.020205 0.013621 -0.025427 6 H -0.040318 -0.008767 -0.000700 -0.000148 -0.000186 -0.000070 7 H 0.588047 0.007969 -0.007839 0.000815 -0.000246 -0.000649 8 H 0.007969 0.604609 -0.040337 0.007614 -0.010804 -0.000154 9 H -0.007839 -0.040337 0.604941 -0.011543 -0.000671 -0.000045 10 H 0.000815 0.007614 -0.011543 0.563061 -0.030080 -0.001555 11 H -0.000246 -0.010804 -0.000671 -0.030080 0.575151 0.000669 12 F -0.000649 -0.000154 -0.000045 -0.001555 0.000669 9.253292 13 C 0.000833 -0.001125 -0.001453 -0.001243 0.001489 -0.023459 14 C -0.000689 -0.000122 0.000347 -0.001717 0.002818 -0.020152 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003296 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000234 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000509 18 H 0.000003 0.000057 -0.000001 0.000028 0.001408 -0.003722 19 H 0.000001 0.000171 0.000022 0.000037 0.000432 0.002364 20 H -0.008432 -0.000134 -0.000175 0.000023 0.000007 -0.002695 21 H 0.007511 0.001021 -0.000132 -0.000135 -0.000174 0.000644 13 14 15 16 17 18 1 C -0.029323 0.042688 -0.001444 0.000500 -0.005023 -0.000517 2 Si 0.267901 -0.112657 -0.002860 0.007052 0.000159 -0.031400 3 C -0.077668 -0.003630 -0.000624 0.000728 -0.001997 -0.010908 4 C 0.071011 0.004079 -0.000456 0.000307 -0.000492 0.001035 5 C -0.017141 -0.016679 -0.000470 -0.000075 0.001957 0.001523 6 H -0.000999 -0.000153 0.000001 -0.000000 0.000007 0.000008 7 H 0.000833 -0.000689 0.000003 -0.000000 0.000006 0.000003 8 H -0.001125 -0.000122 0.000003 -0.000001 0.000010 0.000057 9 H -0.001453 0.000347 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001243 -0.001717 0.000006 0.000004 0.000001 0.000028 11 H 0.001489 0.002818 0.000005 -0.000015 0.000015 0.001408 12 F -0.023459 -0.020152 0.003296 -0.000234 -0.000509 -0.003722 13 C 5.537741 0.072807 -0.069398 -0.028762 -0.045751 0.413440 14 C 0.072807 5.339385 0.445006 0.396275 0.415597 -0.026835 15 H -0.069398 0.445006 0.548035 -0.031143 -0.031776 -0.005095 16 H -0.028762 0.396275 -0.031143 0.586898 -0.032755 -0.007437 17 H -0.045751 0.415597 -0.031776 -0.032755 0.577112 0.007490 18 H 0.413440 -0.026835 -0.005095 -0.007437 0.007490 0.572265 19 H 0.377900 -0.039575 0.007423 -0.007824 -0.005885 -0.035211 20 H -0.004121 0.001936 0.000074 0.000008 -0.000199 -0.000100 21 H 0.009691 -0.002882 0.000086 -0.000100 0.000595 -0.000044 19 20 21 1 C -0.000889 0.396391 0.374983 2 Si 0.001262 -0.028324 -0.010691 3 C 0.007504 -0.001305 -0.014332 4 C -0.006331 0.013946 0.013438 5 C -0.001768 -0.014954 -0.036116 6 H 0.000031 -0.001310 -0.012367 7 H 0.000001 -0.008432 0.007511 8 H 0.000171 -0.000134 0.001021 9 H 0.000022 -0.000175 -0.000132 10 H 0.000037 0.000023 -0.000135 11 H 0.000432 0.000007 -0.000174 12 F 0.002364 -0.002695 0.000644 13 C 0.377900 -0.004121 0.009691 14 C -0.039575 0.001936 -0.002882 15 H 0.007423 0.000074 0.000086 16 H -0.007824 0.000008 -0.000100 17 H -0.005885 -0.000199 0.000595 18 H -0.035211 -0.000100 -0.000044 19 H 0.579598 0.000101 -0.000070 20 H 0.000101 0.560615 -0.032011 21 H -0.000070 -0.032011 0.578314 Mulliken charges: 1 1 C -0.716450 2 Si 1.661787 3 C -0.680541 4 C -0.184429 5 C -0.130556 6 H 0.100042 7 H 0.111507 8 H 0.105110 9 H 0.100196 10 H 0.131923 11 H 0.114476 12 F -0.530332 13 C -0.452371 14 C -0.495848 15 H 0.139326 16 H 0.116576 17 H 0.121437 18 H 0.124013 19 H 0.120708 20 H 0.120657 21 H 0.122770 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473022 2 Si 1.661787 3 C -0.434142 4 C 0.020877 5 C 0.080993 12 F -0.530332 13 C -0.207651 14 C -0.118510 APT charges: 1 1 C -0.295780 2 Si 1.581307 3 C -0.291049 4 C 0.115577 5 C 0.120525 6 H -0.059704 7 H -0.039819 8 H -0.044950 9 H -0.054353 10 H -0.019696 11 H -0.003044 12 F -0.696040 13 C -0.276759 14 C 0.091183 15 H -0.007713 16 H -0.046785 17 H -0.015090 18 H -0.026067 19 H -0.013870 20 H -0.006866 21 H -0.011003 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313650 2 Si 1.581307 3 C -0.313789 4 C 0.016274 5 C 0.021001 12 F -0.696040 13 C -0.316697 14 C 0.021594 Electronic spatial extent (au): = 1312.6745 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3877 Y= 0.5062 Z= -1.7605 Tot= 1.8725 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2740 YY= -57.9041 ZZ= -60.6511 XY= 0.3473 XZ= -1.9526 YZ= 1.3321 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3357 YY= 0.7057 ZZ= -2.0414 XY= 0.3473 XZ= -1.9526 YZ= 1.3321 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0708 YYY= -6.4184 ZZZ= 5.0422 XYY= 2.1190 XXY= -3.2596 XXZ= 4.4663 XZZ= -1.2379 YZZ= 2.0674 YYZ= 3.1236 XYZ= 2.3972 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.4820 YYYY= -363.1984 ZZZZ= -288.8818 XXXY= -7.3667 XXXZ= 3.9089 YYYX= -6.3728 YYYZ= -8.8043 ZZZX= 2.2290 ZZZY= -3.0564 XXYY= -256.2135 XXZZ= -242.0745 YYZZ= -107.1273 XXYZ= -5.0168 YYXZ= 1.6453 ZZXY= 1.3577 N-N= 4.849651879038D+02 E-N=-2.446286075683D+03 KE= 6.240479924205D+02 Exact polarizability: 108.060 0.750 88.444 -0.651 2.710 80.824 Approx polarizability: 132.819 -0.488 124.695 -0.252 0.326 121.990 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000873324 -0.002307439 -0.006509144 2 14 -0.000042637 0.000056613 -0.000122406 3 6 0.000170265 -0.000071566 -0.000542774 4 6 0.000233695 0.000198570 -0.000276770 5 6 0.000130451 0.000502100 -0.000976689 6 1 0.000207810 -0.000266085 0.000090387 7 1 -0.000288293 -0.000257835 0.000862127 8 1 -0.000037663 -0.000088202 0.000289248 9 1 -0.000190361 -0.000088264 0.000005723 10 1 -0.000093637 -0.000182869 0.000224619 11 1 -0.000077882 0.000258077 0.000323107 12 9 0.000008787 -0.000006824 0.000033495 13 6 0.000017430 -0.000048578 -0.000004362 14 6 0.000214962 -0.000386987 0.000201592 15 1 -0.000068521 0.000053758 -0.000242813 16 1 -0.000044939 -0.000000463 0.000043564 17 1 -0.000104398 0.000334210 -0.000000720 18 1 -0.000009979 0.000042990 0.000000674 19 1 -0.000002607 -0.000000336 0.000008317 20 1 0.001296719 0.003465550 0.005028186 21 1 -0.000445877 -0.001206420 0.001564639 ------------------------------------------------------------------- Cartesian Forces: Max 0.006509144 RMS 0.001228834 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 56 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9126997191 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= 0.000002 0.000037 0.000153 Rot= 1.000000 -0.000028 -0.000012 -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) = -626.034794099 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51531152D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.49D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.42D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.37D-02 2.40D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.68D-04 1.22D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.91D-07 4.56D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.45D-10 1.68D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.30D-13 5.02D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.32D-16 1.86D-09. InvSVY: IOpt=1 It= 1 EMax= 1.73D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.55 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. ********************************************************************** Alpha occ. eigenvalues -- -66.10932 -24.64785 -10.17200 -10.17111 -10.16599 Alpha occ. eigenvalues -- -10.16083 -10.15340 -10.15260 -5.27933 -3.64011 Alpha occ. eigenvalues -- -3.63664 -3.63591 -1.16475 -0.80776 -0.76045 Alpha occ. eigenvalues -- -0.71185 -0.65198 -0.62023 -0.57000 -0.51456 Alpha occ. eigenvalues -- -0.47173 -0.46747 -0.44926 -0.44090 -0.43058 Alpha occ. eigenvalues -- -0.41314 -0.40904 -0.39091 -0.37090 -0.36560 Alpha occ. eigenvalues -- -0.35564 -0.35468 -0.33999 -0.33064 -0.28830 Alpha occ. eigenvalues -- -0.28376 Alpha virt. eigenvalues -- -0.00751 0.00506 0.01395 0.01888 0.03334 Alpha virt. eigenvalues -- 0.03639 0.04066 0.05089 0.05540 0.05895 Alpha virt. eigenvalues -- 0.06267 0.07219 0.08206 0.08562 0.08830 Alpha virt. eigenvalues -- 0.09908 0.10343 0.10763 0.11358 0.11570 Alpha virt. eigenvalues -- 0.11914 0.12470 0.12821 0.13470 0.14422 Alpha virt. eigenvalues -- 0.14668 0.15250 0.15679 0.16228 0.16389 Alpha virt. eigenvalues -- 0.17198 0.18166 0.20060 0.20538 0.20806 Alpha virt. eigenvalues -- 0.21129 0.22850 0.22932 0.24356 0.24925 Alpha virt. eigenvalues -- 0.25678 0.26263 0.26762 0.28085 0.29509 Alpha virt. eigenvalues -- 0.30316 0.30509 0.30930 0.32883 0.33456 Alpha virt. eigenvalues -- 0.33955 0.35528 0.36192 0.36941 0.37672 Alpha virt. eigenvalues -- 0.39791 0.41181 0.42062 0.42235 0.43500 Alpha virt. eigenvalues -- 0.44422 0.46178 0.46702 0.47224 0.48901 Alpha virt. eigenvalues -- 0.51194 0.51349 0.52135 0.54722 0.55184 Alpha virt. eigenvalues -- 0.55722 0.57294 0.58134 0.60251 0.60985 Alpha virt. eigenvalues -- 0.62124 0.62979 0.63628 0.63846 0.65086 Alpha virt. eigenvalues -- 0.66280 0.67046 0.67313 0.70533 0.70838 Alpha virt. eigenvalues -- 0.71877 0.72295 0.73360 0.74232 0.75114 Alpha virt. eigenvalues -- 0.75443 0.76428 0.77433 0.80253 0.80931 Alpha virt. eigenvalues -- 0.83232 0.85840 0.86590 0.88225 0.89271 Alpha virt. eigenvalues -- 0.92250 0.94073 0.95523 0.97466 0.98414 Alpha virt. eigenvalues -- 1.03997 1.05336 1.06647 1.08558 1.09041 Alpha virt. eigenvalues -- 1.13125 1.14722 1.15523 1.18231 1.18929 Alpha virt. eigenvalues -- 1.23315 1.23893 1.25427 1.27062 1.28432 Alpha virt. eigenvalues -- 1.29372 1.31073 1.32941 1.35464 1.36876 Alpha virt. eigenvalues -- 1.38146 1.38583 1.39947 1.43556 1.44077 Alpha virt. eigenvalues -- 1.46131 1.47684 1.48670 1.51034 1.52505 Alpha virt. eigenvalues -- 1.57113 1.65114 1.68196 1.69432 1.72971 Alpha virt. eigenvalues -- 1.73776 1.77922 1.80026 1.80493 1.82418 Alpha virt. eigenvalues -- 1.84254 1.86652 1.87314 1.88329 1.89843 Alpha virt. eigenvalues -- 1.91616 1.93550 1.97929 1.99893 2.02044 Alpha virt. eigenvalues -- 2.02758 2.07571 2.09197 2.12012 2.14026 Alpha virt. eigenvalues -- 2.16119 2.18086 2.19670 2.21541 2.22878 Alpha virt. eigenvalues -- 2.23599 2.25683 2.27116 2.28322 2.30598 Alpha virt. eigenvalues -- 2.32567 2.33573 2.34940 2.37571 2.38437 Alpha virt. eigenvalues -- 2.39605 2.42704 2.43641 2.46534 2.47253 Alpha virt. eigenvalues -- 2.51758 2.56319 2.57153 2.60830 2.64464 Alpha virt. eigenvalues -- 2.70412 2.73781 2.75542 2.76755 2.78092 Alpha virt. eigenvalues -- 2.79998 2.80941 2.81540 2.83469 2.84828 Alpha virt. eigenvalues -- 2.87074 2.90164 2.91238 2.98187 3.03615 Alpha virt. eigenvalues -- 3.12031 3.20618 3.21674 3.23710 3.26837 Alpha virt. eigenvalues -- 3.27640 3.28642 3.29426 3.32942 3.35961 Alpha virt. eigenvalues -- 3.40606 3.41903 3.44024 3.44741 3.47404 Alpha virt. eigenvalues -- 3.49573 3.51087 3.52587 3.54733 3.55405 Alpha virt. eigenvalues -- 3.55930 3.58799 3.60669 3.60869 3.63567 Alpha virt. eigenvalues -- 3.65363 3.65835 3.69914 3.72986 3.74012 Alpha virt. eigenvalues -- 3.80141 3.81708 3.85874 3.90777 3.93724 Alpha virt. eigenvalues -- 4.18720 4.19707 4.20976 4.23174 4.23830 Alpha virt. eigenvalues -- 4.27605 4.31051 4.39555 4.41583 4.42187 Alpha virt. eigenvalues -- 4.46306 5.97225 6.40392 6.43809 6.49434 Alpha virt. eigenvalues -- 9.10153 9.10299 9.23269 9.27069 9.46466 Alpha virt. eigenvalues -- 11.54715 11.66559 11.74038 23.85064 23.89533 Alpha virt. eigenvalues -- 23.96429 23.99327 24.01472 24.04107 66.89345 Alpha virt. eigenvalues -- 141.47457 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.765054 0.238483 0.013748 -0.053519 0.041761 -0.024078 2 Si 0.238483 11.529246 0.297914 -0.063855 -0.042390 0.001745 3 C 0.013748 0.297914 5.729332 0.093073 -0.067189 0.012083 4 C -0.053519 -0.063855 0.093073 5.301438 0.125004 -0.032523 5 C 0.041761 -0.042390 -0.067189 0.125004 5.384233 0.399036 6 H -0.024078 0.001745 0.012083 -0.032523 0.399036 0.608554 7 H -0.082169 0.018664 -0.009754 -0.049883 0.464438 -0.040299 8 H -0.008188 0.014269 -0.069860 0.453115 -0.054417 -0.008771 9 H 0.018905 0.003658 -0.018901 0.396425 -0.042768 -0.000698 10 H -0.015210 -0.006675 0.400991 -0.056423 0.020213 -0.000146 11 H 0.000978 -0.034166 0.383628 -0.018148 0.013581 -0.000185 12 F 0.049243 0.290614 0.017269 -0.008197 -0.025317 -0.000069 13 C -0.030763 0.268073 -0.077136 0.071031 -0.017117 -0.000996 14 C 0.043363 -0.112830 -0.003835 0.004172 -0.016870 -0.000150 15 H -0.001448 -0.002843 -0.000618 -0.000460 -0.000465 0.000001 16 H 0.000499 0.007077 0.000730 0.000307 -0.000077 -0.000000 17 H -0.005019 0.000067 -0.002006 -0.000487 0.001968 0.000007 18 H -0.000477 -0.031458 -0.010934 0.001032 0.001533 0.000008 19 H -0.000909 0.001419 0.007490 -0.006335 -0.001769 0.000031 20 H 0.396426 -0.030213 -0.001270 0.014357 -0.016313 -0.001327 21 H 0.373058 -0.010313 -0.014253 0.013315 -0.034798 -0.012369 7 8 9 10 11 12 1 C -0.082169 -0.008188 0.018905 -0.015210 0.000978 0.049243 2 Si 0.018664 0.014269 0.003658 -0.006675 -0.034166 0.290614 3 C -0.009754 -0.069860 -0.018901 0.400991 0.383628 0.017269 4 C -0.049883 0.453115 0.396425 -0.056423 -0.018148 -0.008197 5 C 0.464438 -0.054417 -0.042768 0.020213 0.013581 -0.025317 6 H -0.040299 -0.008771 -0.000698 -0.000146 -0.000185 -0.000069 7 H 0.587978 0.007964 -0.007829 0.000813 -0.000246 -0.000654 8 H 0.007964 0.604632 -0.040326 0.007613 -0.010807 -0.000154 9 H -0.007829 -0.040326 0.604956 -0.011537 -0.000668 -0.000046 10 H 0.000813 0.007613 -0.011537 0.563023 -0.030098 -0.001538 11 H -0.000246 -0.010807 -0.000668 -0.030098 0.575089 0.000669 12 F -0.000654 -0.000154 -0.000046 -0.001538 0.000669 9.253108 13 C 0.000845 -0.001131 -0.001454 -0.001276 0.001446 -0.023547 14 C -0.000695 -0.000121 0.000349 -0.001711 0.002828 -0.020222 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003298 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000234 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000507 18 H 0.000003 0.000057 -0.000001 0.000030 0.001409 -0.003724 19 H 0.000000 0.000171 0.000022 0.000037 0.000434 0.002369 20 H -0.008468 -0.000145 -0.000181 0.000017 0.000007 -0.002507 21 H 0.007513 0.001004 -0.000136 -0.000137 -0.000179 0.000616 13 14 15 16 17 18 1 C -0.030763 0.043363 -0.001448 0.000499 -0.005019 -0.000477 2 Si 0.268073 -0.112830 -0.002843 0.007077 0.000067 -0.031458 3 C -0.077136 -0.003835 -0.000618 0.000730 -0.002006 -0.010934 4 C 0.071031 0.004172 -0.000460 0.000307 -0.000487 0.001032 5 C -0.017117 -0.016870 -0.000465 -0.000077 0.001968 0.001533 6 H -0.000996 -0.000150 0.000001 -0.000000 0.000007 0.000008 7 H 0.000845 -0.000695 0.000003 -0.000000 0.000006 0.000003 8 H -0.001131 -0.000121 0.000003 -0.000001 0.000010 0.000057 9 H -0.001454 0.000349 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001276 -0.001711 0.000006 0.000004 0.000001 0.000030 11 H 0.001446 0.002828 0.000005 -0.000015 0.000015 0.001409 12 F -0.023547 -0.020222 0.003298 -0.000234 -0.000507 -0.003724 13 C 5.538046 0.072789 -0.069255 -0.028783 -0.045829 0.413372 14 C 0.072789 5.339452 0.444915 0.396281 0.415681 -0.026699 15 H -0.069255 0.444915 0.547910 -0.031167 -0.031745 -0.005095 16 H -0.028783 0.396281 -0.031167 0.586907 -0.032748 -0.007439 17 H -0.045829 0.415681 -0.031745 -0.032748 0.577166 0.007487 18 H 0.413372 -0.026699 -0.005095 -0.007439 0.007487 0.572232 19 H 0.377900 -0.039692 0.007425 -0.007825 -0.005882 -0.035216 20 H -0.004222 0.001999 0.000071 0.000009 -0.000207 -0.000100 21 H 0.009947 -0.002944 0.000086 -0.000100 0.000592 -0.000049 19 20 21 1 C -0.000909 0.396426 0.373058 2 Si 0.001419 -0.030213 -0.010313 3 C 0.007490 -0.001270 -0.014253 4 C -0.006335 0.014357 0.013315 5 C -0.001769 -0.016313 -0.034798 6 H 0.000031 -0.001327 -0.012369 7 H 0.000000 -0.008468 0.007513 8 H 0.000171 -0.000145 0.001004 9 H 0.000022 -0.000181 -0.000136 10 H 0.000037 0.000017 -0.000137 11 H 0.000434 0.000007 -0.000179 12 F 0.002369 -0.002507 0.000616 13 C 0.377900 -0.004222 0.009947 14 C -0.039692 0.001999 -0.002944 15 H 0.007425 0.000071 0.000086 16 H -0.007825 0.000009 -0.000100 17 H -0.005882 -0.000207 0.000592 18 H -0.035216 -0.000100 -0.000049 19 H 0.579655 0.000099 -0.000062 20 H 0.000099 0.561560 -0.031617 21 H -0.000062 -0.031617 0.577646 Mulliken charges: 1 1 C -0.719737 2 Si 1.663515 3 C -0.680498 4 C -0.183439 5 C -0.132278 6 H 0.100145 7 H 0.111770 8 H 0.105084 9 H 0.100228 10 H 0.132004 11 H 0.114422 12 F -0.530469 13 C -0.451941 14 C -0.496059 15 H 0.139371 16 H 0.116578 17 H 0.121431 18 H 0.124029 19 H 0.120640 20 H 0.122026 21 H 0.123178 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.474533 2 Si 1.663515 3 C -0.434072 4 C 0.021873 5 C 0.079637 12 F -0.530469 13 C -0.207272 14 C -0.118679 APT charges: 1 1 C -0.292533 2 Si 1.581014 3 C -0.291326 4 C 0.114955 5 C 0.120385 6 H -0.059517 7 H -0.040028 8 H -0.044753 9 H -0.054612 10 H -0.019855 11 H -0.002786 12 F -0.695256 13 C -0.276868 14 C 0.091092 15 H -0.007560 16 H -0.046718 17 H -0.015249 18 H -0.026066 19 H -0.013803 20 H -0.010489 21 H -0.010026 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313048 2 Si 1.581014 3 C -0.313967 4 C 0.015590 5 C 0.020840 12 F -0.695256 13 C -0.316738 14 C 0.021565 Electronic spatial extent (au): = 1312.8318 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3879 Y= 0.5022 Z= -1.7734 Tot= 1.8835 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2737 YY= -57.9215 ZZ= -60.6617 XY= 0.3426 XZ= -1.9388 YZ= 1.3166 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3453 YY= 0.6974 ZZ= -2.0427 XY= 0.3426 XZ= -1.9388 YZ= 1.3166 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1064 YYY= -6.5179 ZZZ= 4.9430 XYY= 2.1216 XXY= -3.2813 XXZ= 4.4181 XZZ= -1.2312 YZZ= 2.0477 YYZ= 3.0666 XYZ= 2.4135 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.3685 YYYY= -363.5845 ZZZZ= -289.0738 XXXY= -7.4289 XXXZ= 4.0226 YYYX= -6.3762 YYYZ= -9.0316 ZZZX= 2.3098 ZZZY= -3.2331 XXYY= -256.2675 XXZZ= -242.1196 YYZZ= -107.1849 XXYZ= -5.0979 YYXZ= 1.6959 ZZXY= 1.3588 N-N= 4.849126997191D+02 E-N=-2.446168292312D+03 KE= 6.240313081694D+02 Exact polarizability: 108.091 0.809 88.577 -0.615 2.904 80.978 Approx polarizability: 132.876 -0.403 124.860 -0.166 0.599 122.218 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000784529 0.002085003 0.006265328 2 14 0.000043690 -0.000056867 0.000123824 3 6 -0.000169748 0.000073010 0.000542253 4 6 -0.000232383 -0.000199299 0.000276687 5 6 -0.000126140 -0.000499753 0.000970920 6 1 -0.000209068 0.000265907 -0.000089992 7 1 0.000285639 0.000253901 -0.000854928 8 1 0.000037985 0.000088575 -0.000290385 9 1 0.000190348 0.000087461 -0.000006640 10 1 0.000094058 0.000181445 -0.000225494 11 1 0.000079149 -0.000258814 -0.000325780 12 9 -0.000009047 0.000005866 -0.000034363 13 6 -0.000017353 0.000049926 0.000004302 14 6 -0.000214985 0.000387299 -0.000201390 15 1 0.000068441 -0.000053188 0.000244117 16 1 0.000044937 0.000002299 -0.000042695 17 1 0.000103553 -0.000332102 0.000002170 18 1 0.000010557 -0.000041828 -0.000001071 19 1 0.000003034 0.000001844 -0.000008225 20 1 -0.001223178 -0.003274386 -0.004755031 21 1 0.000455982 0.001233701 -0.001593608 ------------------------------------------------------------------- Cartesian Forces: Max 0.006265328 RMS 0.001174368 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 56 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9449297167 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= -0.000028 0.000086 -0.000144 Rot= 1.000000 0.000005 -0.000026 -0.000017 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) = -626.034792274 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51708188D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.47D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.37D-02 2.40D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.25D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.87D-07 4.58D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.42D-10 1.68D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.26D-13 4.90D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.27D-16 1.82D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.49 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. ********************************************************************** Alpha occ. eigenvalues -- -66.10930 -24.64791 -10.17197 -10.17098 -10.16583 Alpha occ. eigenvalues -- -10.16085 -10.15277 -10.15261 -5.27932 -3.64010 Alpha occ. eigenvalues -- -3.63663 -3.63590 -1.16482 -0.80773 -0.76049 Alpha occ. eigenvalues -- -0.71203 -0.65212 -0.62034 -0.57006 -0.51462 Alpha occ. eigenvalues -- -0.47208 -0.46752 -0.44937 -0.44078 -0.43051 Alpha occ. eigenvalues -- -0.41331 -0.40917 -0.39086 -0.37089 -0.36564 Alpha occ. eigenvalues -- -0.35589 -0.35477 -0.34010 -0.33069 -0.28824 Alpha occ. eigenvalues -- -0.28372 Alpha virt. eigenvalues -- -0.00750 0.00510 0.01396 0.01891 0.03325 Alpha virt. eigenvalues -- 0.03661 0.04070 0.05092 0.05546 0.05897 Alpha virt. eigenvalues -- 0.06265 0.07220 0.08218 0.08563 0.08834 Alpha virt. eigenvalues -- 0.09906 0.10346 0.10760 0.11357 0.11571 Alpha virt. eigenvalues -- 0.11924 0.12466 0.12816 0.13502 0.14439 Alpha virt. eigenvalues -- 0.14670 0.15235 0.15685 0.16240 0.16406 Alpha virt. eigenvalues -- 0.17214 0.18145 0.20081 0.20508 0.20806 Alpha virt. eigenvalues -- 0.21173 0.22855 0.22939 0.24350 0.24922 Alpha virt. eigenvalues -- 0.25693 0.26271 0.26801 0.28085 0.29525 Alpha virt. eigenvalues -- 0.30326 0.30524 0.30937 0.32901 0.33450 Alpha virt. eigenvalues -- 0.33973 0.35518 0.36203 0.36940 0.37663 Alpha virt. eigenvalues -- 0.39779 0.41176 0.42066 0.42220 0.43503 Alpha virt. eigenvalues -- 0.44412 0.46188 0.46709 0.47215 0.48897 Alpha virt. eigenvalues -- 0.51194 0.51344 0.52134 0.54713 0.55191 Alpha virt. eigenvalues -- 0.55719 0.57296 0.58155 0.60235 0.60946 Alpha virt. eigenvalues -- 0.62178 0.62993 0.63687 0.63885 0.65079 Alpha virt. eigenvalues -- 0.66335 0.67088 0.67316 0.70569 0.70851 Alpha virt. eigenvalues -- 0.71918 0.72289 0.73439 0.74236 0.75190 Alpha virt. eigenvalues -- 0.75440 0.76407 0.77451 0.80275 0.80930 Alpha virt. eigenvalues -- 0.83202 0.85848 0.86593 0.88234 0.89266 Alpha virt. eigenvalues -- 0.92236 0.94069 0.95534 0.97478 0.98419 Alpha virt. eigenvalues -- 1.04012 1.05339 1.06661 1.08576 1.09033 Alpha virt. eigenvalues -- 1.13125 1.14719 1.15545 1.18237 1.18944 Alpha virt. eigenvalues -- 1.23298 1.23884 1.25441 1.27050 1.28439 Alpha virt. eigenvalues -- 1.29366 1.31077 1.32942 1.35478 1.36868 Alpha virt. eigenvalues -- 1.38138 1.38580 1.39963 1.43569 1.44080 Alpha virt. eigenvalues -- 1.46147 1.47673 1.48665 1.51047 1.52511 Alpha virt. eigenvalues -- 1.57119 1.65099 1.68295 1.69493 1.73071 Alpha virt. eigenvalues -- 1.73749 1.77946 1.80004 1.80532 1.82435 Alpha virt. eigenvalues -- 1.84296 1.86688 1.87276 1.88389 1.89884 Alpha virt. eigenvalues -- 1.91657 1.93568 1.98048 1.99853 2.02063 Alpha virt. eigenvalues -- 2.02908 2.07599 2.09213 2.11992 2.14084 Alpha virt. eigenvalues -- 2.16108 2.18098 2.19741 2.21558 2.22940 Alpha virt. eigenvalues -- 2.23735 2.25730 2.27186 2.28559 2.30688 Alpha virt. eigenvalues -- 2.32573 2.33480 2.35010 2.37853 2.38664 Alpha virt. eigenvalues -- 2.39636 2.42675 2.43653 2.46684 2.47291 Alpha virt. eigenvalues -- 2.51823 2.56422 2.57193 2.60882 2.64453 Alpha virt. eigenvalues -- 2.70420 2.73795 2.75528 2.76755 2.78110 Alpha virt. eigenvalues -- 2.80000 2.80948 2.81558 2.83486 2.84846 Alpha virt. eigenvalues -- 2.87096 2.90114 2.91207 2.98224 3.03602 Alpha virt. eigenvalues -- 3.11983 3.20596 3.21810 3.23685 3.26803 Alpha virt. eigenvalues -- 3.27637 3.28723 3.29475 3.32917 3.35970 Alpha virt. eigenvalues -- 3.40633 3.41835 3.44022 3.44751 3.47408 Alpha virt. eigenvalues -- 3.49565 3.51097 3.52580 3.54722 3.55488 Alpha virt. eigenvalues -- 3.55918 3.58775 3.60680 3.60855 3.63609 Alpha virt. eigenvalues -- 3.65357 3.65867 3.69915 3.72944 3.73952 Alpha virt. eigenvalues -- 3.80084 3.81732 3.85844 3.90934 3.93738 Alpha virt. eigenvalues -- 4.18882 4.19803 4.20935 4.22674 4.24767 Alpha virt. eigenvalues -- 4.27807 4.31099 4.39715 4.41647 4.42209 Alpha virt. eigenvalues -- 4.46363 5.97225 6.40386 6.43801 6.49430 Alpha virt. eigenvalues -- 9.10147 9.10293 9.23266 9.27062 9.46463 Alpha virt. eigenvalues -- 11.54714 11.66557 11.74041 23.85186 23.89552 Alpha virt. eigenvalues -- 23.96543 23.99489 24.01542 24.04335 66.89340 Alpha virt. eigenvalues -- 141.47459 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.760871 0.238675 0.014072 -0.053479 0.042463 -0.024219 2 Si 0.238675 11.529420 0.297767 -0.063325 -0.042781 0.001747 3 C 0.014072 0.297767 5.729334 0.092876 -0.067030 0.012160 4 C -0.053479 -0.063325 0.092876 5.301171 0.125166 -0.032618 5 C 0.042463 -0.042781 -0.067030 0.125166 5.382972 0.399162 6 H -0.024219 0.001747 0.012160 -0.032618 0.399162 0.608640 7 H -0.081714 0.018602 -0.009803 -0.049523 0.463838 -0.040309 8 H -0.008246 0.014307 -0.070030 0.453418 -0.054549 -0.008768 9 H 0.018750 0.003680 -0.018881 0.396404 -0.042597 -0.000699 10 H -0.015257 -0.006583 0.400809 -0.056278 0.020223 -0.000147 11 H 0.000939 -0.034238 0.383730 -0.018285 0.013631 -0.000186 12 F 0.049223 0.290280 0.017319 -0.008162 -0.025373 -0.000070 13 C -0.029648 0.267662 -0.077379 0.070943 -0.017288 -0.000996 14 C 0.042794 -0.112195 -0.003614 0.004185 -0.016625 -0.000152 15 H -0.001522 -0.002752 -0.000590 -0.000461 -0.000444 0.000001 16 H 0.000500 0.007094 0.000727 0.000306 -0.000078 -0.000000 17 H -0.004926 -0.000033 -0.002033 -0.000483 0.001955 0.000007 18 H -0.000490 -0.031270 -0.010923 0.001012 0.001532 0.000008 19 H -0.000985 0.001256 0.007526 -0.006305 -0.001761 0.000031 20 H 0.396419 -0.029236 -0.001273 0.014130 -0.015620 -0.001318 21 H 0.374076 -0.010551 -0.014282 0.013382 -0.035480 -0.012367 7 8 9 10 11 12 1 C -0.081714 -0.008246 0.018750 -0.015257 0.000939 0.049223 2 Si 0.018602 0.014307 0.003680 -0.006583 -0.034238 0.290280 3 C -0.009803 -0.070030 -0.018881 0.400809 0.383730 0.017319 4 C -0.049523 0.453418 0.396404 -0.056278 -0.018285 -0.008162 5 C 0.463838 -0.054549 -0.042597 0.020223 0.013631 -0.025373 6 H -0.040309 -0.008768 -0.000699 -0.000147 -0.000186 -0.000070 7 H 0.588022 0.007966 -0.007834 0.000813 -0.000246 -0.000652 8 H 0.007966 0.604604 -0.040331 0.007614 -0.010806 -0.000154 9 H -0.007834 -0.040331 0.604949 -0.011540 -0.000670 -0.000045 10 H 0.000813 0.007614 -0.011540 0.563046 -0.030090 -0.001548 11 H -0.000246 -0.010806 -0.000670 -0.030090 0.575129 0.000669 12 F -0.000652 -0.000154 -0.000045 -0.001548 0.000669 9.253355 13 C 0.000840 -0.001127 -0.001453 -0.001259 0.001470 -0.023526 14 C -0.000692 -0.000123 0.000347 -0.001718 0.002809 -0.020146 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003276 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000233 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000510 18 H 0.000003 0.000057 -0.000001 0.000029 0.001410 -0.003741 19 H 0.000000 0.000170 0.000022 0.000037 0.000429 0.002369 20 H -0.008451 -0.000139 -0.000178 0.000020 0.000007 -0.002604 21 H 0.007510 0.001012 -0.000134 -0.000136 -0.000177 0.000630 13 14 15 16 17 18 1 C -0.029648 0.042794 -0.001522 0.000500 -0.004926 -0.000490 2 Si 0.267662 -0.112195 -0.002752 0.007094 -0.000033 -0.031270 3 C -0.077379 -0.003614 -0.000590 0.000727 -0.002033 -0.010923 4 C 0.070943 0.004185 -0.000461 0.000306 -0.000483 0.001012 5 C -0.017288 -0.016625 -0.000444 -0.000078 0.001955 0.001532 6 H -0.000996 -0.000152 0.000001 -0.000000 0.000007 0.000008 7 H 0.000840 -0.000692 0.000003 -0.000000 0.000006 0.000003 8 H -0.001127 -0.000123 0.000003 -0.000001 0.000010 0.000057 9 H -0.001453 0.000347 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001259 -0.001718 0.000006 0.000004 0.000001 0.000029 11 H 0.001470 0.002809 0.000005 -0.000015 0.000015 0.001410 12 F -0.023526 -0.020146 0.003276 -0.000233 -0.000510 -0.003741 13 C 5.536502 0.074493 -0.068040 -0.029289 -0.046362 0.413220 14 C 0.074493 5.335910 0.444370 0.396566 0.416096 -0.026642 15 H -0.068040 0.444370 0.547286 -0.031227 -0.031793 -0.005107 16 H -0.029289 0.396566 -0.031227 0.587194 -0.032613 -0.007425 17 H -0.046362 0.416096 -0.031793 -0.032613 0.577487 0.007482 18 H 0.413220 -0.026642 -0.005107 -0.007425 0.007482 0.572171 19 H 0.378456 -0.040072 0.007429 -0.007827 -0.005873 -0.035205 20 H -0.004179 0.001961 0.000074 0.000009 -0.000207 -0.000101 21 H 0.009829 -0.002915 0.000089 -0.000100 0.000594 -0.000047 19 20 21 1 C -0.000985 0.396419 0.374076 2 Si 0.001256 -0.029236 -0.010551 3 C 0.007526 -0.001273 -0.014282 4 C -0.006305 0.014130 0.013382 5 C -0.001761 -0.015620 -0.035480 6 H 0.000031 -0.001318 -0.012367 7 H 0.000000 -0.008451 0.007510 8 H 0.000170 -0.000139 0.001012 9 H 0.000022 -0.000178 -0.000134 10 H 0.000037 0.000020 -0.000136 11 H 0.000429 0.000007 -0.000177 12 F 0.002369 -0.002604 0.000630 13 C 0.378456 -0.004179 0.009829 14 C -0.040072 0.001961 -0.002915 15 H 0.007429 0.000074 0.000089 16 H -0.007827 0.000009 -0.000100 17 H -0.005873 -0.000207 0.000594 18 H -0.035205 -0.000101 -0.000047 19 H 0.579574 0.000101 -0.000066 20 H 0.000101 0.561060 -0.031821 21 H -0.000066 -0.031821 0.577910 Mulliken charges: 1 1 C -0.718295 2 Si 1.662475 3 C -0.680482 4 C -0.184073 5 C -0.131315 6 H 0.100092 7 H 0.111622 8 H 0.105114 9 H 0.100211 10 H 0.131954 11 H 0.114468 12 F -0.530356 13 C -0.452867 14 C -0.494635 15 H 0.139392 16 H 0.116409 17 H 0.121180 18 H 0.124024 19 H 0.120694 20 H 0.121345 21 H 0.123044 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473907 2 Si 1.662475 3 C -0.434060 4 C 0.021252 5 C 0.080399 12 F -0.530356 13 C -0.208149 14 C -0.117654 APT charges: 1 1 C -0.294200 2 Si 1.581441 3 C -0.291195 4 C 0.115249 5 C 0.120486 6 H -0.059614 7 H -0.039924 8 H -0.044853 9 H -0.054461 10 H -0.019774 11 H -0.002957 12 F -0.695989 13 C -0.276761 14 C 0.091068 15 H -0.006464 16 H -0.047329 17 H -0.015795 18 H -0.025934 19 H -0.013890 20 H -0.008565 21 H -0.010538 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313303 2 Si 1.581441 3 C -0.313926 4 C 0.015935 5 C 0.020948 12 F -0.695989 13 C -0.316586 14 C 0.021480 Electronic spatial extent (au): = 1312.7494 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3863 Y= 0.5000 Z= -1.7602 Tot= 1.8701 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2646 YY= -57.9175 ZZ= -60.6619 XY= 0.3316 XZ= -1.9264 YZ= 1.3320 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3501 YY= 0.6972 ZZ= -2.0472 XY= 0.3316 XZ= -1.9264 YZ= 1.3320 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1437 YYY= -6.4965 ZZZ= 5.0360 XYY= 2.1071 XXY= -3.3179 XXZ= 4.5182 XZZ= -1.2491 YZZ= 2.0456 YYZ= 3.1189 XYZ= 2.4288 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.1346 YYYY= -363.4816 ZZZZ= -288.9751 XXXY= -7.5777 XXXZ= 4.2929 YYYX= -6.4661 YYYZ= -8.8834 ZZZX= 2.3990 ZZZY= -3.1127 XXYY= -256.2976 XXZZ= -242.1386 YYZZ= -107.1751 XXYZ= -4.9735 YYXZ= 1.7438 ZZXY= 1.3245 N-N= 4.849449297167D+02 E-N=-2.446239983876D+03 KE= 6.240415417140D+02 Exact polarizability: 108.094 0.791 88.546 -0.708 2.810 80.835 Approx polarizability: 132.881 -0.449 124.833 -0.290 0.480 121.989 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026962 -0.000077581 -0.000355757 2 14 -0.000037228 0.000029455 -0.000053275 3 6 0.000054531 -0.000042098 -0.000170886 4 6 0.000040480 0.000034789 -0.000057003 5 6 0.000003659 0.000046855 -0.000077618 6 1 0.000022671 -0.000029438 0.000010308 7 1 -0.000024141 -0.000021405 0.000068515 8 1 -0.000006866 -0.000018255 0.000055567 9 1 -0.000032758 -0.000015433 0.000000800 10 1 -0.000028500 -0.000052529 0.000063322 11 1 -0.000026784 0.000089703 0.000110776 12 9 0.000016412 -0.000002597 0.000020534 13 6 -0.000506340 0.000969601 -0.000945617 14 6 -0.001050407 0.003593766 -0.006106976 15 1 0.001623709 -0.001279797 0.005267998 16 1 -0.001387904 0.000224882 0.000931473 17 1 0.000810026 -0.002548751 -0.000087182 18 1 0.000256871 -0.000754490 -0.000032234 19 1 0.000271738 -0.000216428 0.000994740 20 1 0.000059519 0.000164170 0.000236404 21 1 -0.000031729 -0.000094422 0.000126111 ------------------------------------------------------------------- Cartesian Forces: Max 0.006106976 RMS 0.001244171 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 57 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 302 basis functions, 454 primitive gaussians, 318 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.9329116164 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 off. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.18D-05 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-77271/390/Gau-478124.chk" B after Tr= 0.000028 -0.000086 0.000144 Rot= 1.000000 -0.000005 0.000026 0.000017 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) = -626.034793617 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 302 NOA= 36 NOB= 36 NVA= 266 NVB= 266 **** Warning!!: The largest alpha MO coefficient is 0.51630217D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1083467728. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.45D-14 1.52D-09 XBig12= 6.78D+01 1.48D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.45D-14 1.52D-09 XBig12= 3.88D+00 2.43D-01. 63 vectors produced by pass 2 Test12= 1.45D-14 1.52D-09 XBig12= 5.37D-02 2.39D-02. 63 vectors produced by pass 3 Test12= 1.45D-14 1.52D-09 XBig12= 1.67D-04 1.08D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.87D-07 4.54D-05. 37 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.43D-10 1.72D-06. 7 vectors produced by pass 6 Test12= 1.45D-14 1.52D-09 XBig12= 2.29D-13 4.95D-08. 2 vectors produced by pass 7 Test12= 1.45D-14 1.52D-09 XBig12= 2.31D-16 1.88D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 361 with 66 vectors. Isotropic polarizability for W= 0.000000 92.50 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. ********************************************************************** Alpha occ. eigenvalues -- -66.10930 -24.64783 -10.17197 -10.17101 -10.16612 Alpha occ. eigenvalues -- -10.16078 -10.15283 -10.15259 -5.27931 -3.64009 Alpha occ. eigenvalues -- -3.63662 -3.63589 -1.16473 -0.80775 -0.76040 Alpha occ. eigenvalues -- -0.71203 -0.65209 -0.62021 -0.57007 -0.51458 Alpha occ. eigenvalues -- -0.47204 -0.46751 -0.44913 -0.44102 -0.43053 Alpha occ. eigenvalues -- -0.41329 -0.40892 -0.39088 -0.37113 -0.36567 Alpha occ. eigenvalues -- -0.35538 -0.35464 -0.34007 -0.33069 -0.28832 Alpha occ. eigenvalues -- -0.28372 Alpha virt. eigenvalues -- -0.00747 0.00508 0.01398 0.01889 0.03326 Alpha virt. eigenvalues -- 0.03653 0.04074 0.05095 0.05549 0.05891 Alpha virt. eigenvalues -- 0.06266 0.07215 0.08211 0.08564 0.08831 Alpha virt. eigenvalues -- 0.09917 0.10347 0.10763 0.11368 0.11568 Alpha virt. eigenvalues -- 0.11922 0.12471 0.12830 0.13441 0.14437 Alpha virt. eigenvalues -- 0.14674 0.15245 0.15686 0.16219 0.16384 Alpha virt. eigenvalues -- 0.17182 0.18190 0.20079 0.20586 0.20805 Alpha virt. eigenvalues -- 0.21148 0.22856 0.22943 0.24352 0.24939 Alpha virt. eigenvalues -- 0.25724 0.26251 0.26720 0.28078 0.29523 Alpha virt. eigenvalues -- 0.30317 0.30503 0.30920 0.32897 0.33457 Alpha virt. eigenvalues -- 0.33964 0.35535 0.36180 0.36944 0.37654 Alpha virt. eigenvalues -- 0.39814 0.41178 0.42056 0.42249 0.43499 Alpha virt. eigenvalues -- 0.44439 0.46189 0.46710 0.47216 0.48909 Alpha virt. eigenvalues -- 0.51211 0.51347 0.52129 0.54728 0.55188 Alpha virt. eigenvalues -- 0.55731 0.57295 0.58146 0.60244 0.61034 Alpha virt. eigenvalues -- 0.62119 0.63001 0.63678 0.63836 0.65063 Alpha virt. eigenvalues -- 0.66353 0.67064 0.67326 0.70533 0.70844 Alpha virt. eigenvalues -- 0.71884 0.72306 0.73391 0.74249 0.75055 Alpha virt. eigenvalues -- 0.75450 0.76409 0.77439 0.80253 0.80936 Alpha virt. eigenvalues -- 0.83240 0.85838 0.86581 0.88224 0.89279 Alpha virt. eigenvalues -- 0.92247 0.94075 0.95536 0.97454 0.98428 Alpha virt. eigenvalues -- 1.04007 1.05340 1.06673 1.08552 1.09049 Alpha virt. eigenvalues -- 1.13123 1.14718 1.15509 1.18219 1.18955 Alpha virt. eigenvalues -- 1.23337 1.23899 1.25453 1.27072 1.28443 Alpha virt. eigenvalues -- 1.29370 1.31075 1.32952 1.35474 1.36884 Alpha virt. eigenvalues -- 1.38140 1.38570 1.39951 1.43543 1.44085 Alpha virt. eigenvalues -- 1.46119 1.47695 1.48689 1.51024 1.52506 Alpha virt. eigenvalues -- 1.57131 1.65121 1.68289 1.69472 1.72852 Alpha virt. eigenvalues -- 1.73817 1.77958 1.80044 1.80548 1.82421 Alpha virt. eigenvalues -- 1.84286 1.86695 1.87275 1.88354 1.89868 Alpha virt. eigenvalues -- 1.91707 1.93556 1.97999 1.99914 2.02072 Alpha virt. eigenvalues -- 2.02908 2.07605 2.09201 2.12009 2.14074 Alpha virt. eigenvalues -- 2.16179 2.18107 2.19594 2.21537 2.22753 Alpha virt. eigenvalues -- 2.23653 2.25763 2.27102 2.28595 2.30697 Alpha virt. eigenvalues -- 2.32590 2.33811 2.35010 2.37370 2.38622 Alpha virt. eigenvalues -- 2.39569 2.42720 2.43750 2.46313 2.47339 Alpha virt. eigenvalues -- 2.51800 2.56406 2.57200 2.60919 2.64473 Alpha virt. eigenvalues -- 2.70399 2.73794 2.75559 2.76795 2.78104 Alpha virt. eigenvalues -- 2.80023 2.80942 2.81525 2.83476 2.84818 Alpha virt. eigenvalues -- 2.87125 2.90126 2.91211 2.98227 3.03599 Alpha virt. eigenvalues -- 3.12065 3.20686 3.21803 3.23757 3.26753 Alpha virt. eigenvalues -- 3.27634 3.28618 3.29447 3.32911 3.35973 Alpha virt. eigenvalues -- 3.40550 3.41931 3.44019 3.44711 3.47412 Alpha virt. eigenvalues -- 3.49567 3.51060 3.52624 3.54719 3.55471 Alpha virt. eigenvalues -- 3.55912 3.58777 3.60679 3.60851 3.63597 Alpha virt. eigenvalues -- 3.65340 3.65858 3.69924 3.72951 3.73961 Alpha virt. eigenvalues -- 3.80088 3.81732 3.85889 3.90920 3.93753 Alpha virt. eigenvalues -- 4.18894 4.19554 4.21200 4.22880 4.23998 Alpha virt. eigenvalues -- 4.27806 4.31091 4.39643 4.41647 4.42211 Alpha virt. eigenvalues -- 4.46357 5.97230 6.40395 6.43812 6.49440 Alpha virt. eigenvalues -- 9.10156 9.10300 9.23274 9.27075 9.46470 Alpha virt. eigenvalues -- 11.54711 11.66563 11.74039 23.85179 23.89521 Alpha virt. eigenvalues -- 23.96511 23.99471 24.01422 24.04316 66.89348 Alpha virt. eigenvalues -- 141.47462 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.761376 0.238792 0.014264 -0.053947 0.042030 -0.024174 2 Si 0.238792 11.529131 0.297669 -0.063210 -0.042860 0.001729 3 C 0.014264 0.297669 5.729861 0.092730 -0.066938 0.012156 4 C -0.053947 -0.063210 0.092730 5.301012 0.125524 -0.032611 5 C 0.042030 -0.042860 -0.066938 0.125524 5.383340 0.399136 6 H -0.024174 0.001729 0.012156 -0.032611 0.399136 0.608639 7 H -0.081791 0.018643 -0.009830 -0.049549 0.463899 -0.040308 8 H -0.008226 0.014313 -0.070020 0.453378 -0.054545 -0.008770 9 H 0.018799 0.003654 -0.018881 0.396423 -0.042644 -0.000699 10 H -0.015231 -0.006597 0.400811 -0.056290 0.020196 -0.000147 11 H 0.000971 -0.034189 0.383661 -0.018213 0.013570 -0.000185 12 F 0.049266 0.290654 0.017290 -0.008215 -0.025368 -0.000070 13 C -0.030459 0.268302 -0.077427 0.071103 -0.016967 -0.000999 14 C 0.043259 -0.113258 -0.003842 0.004061 -0.016919 -0.000151 15 H -0.001373 -0.002939 -0.000651 -0.000455 -0.000490 0.000001 16 H 0.000499 0.007033 0.000730 0.000308 -0.000075 -0.000000 17 H -0.005118 0.000259 -0.001971 -0.000496 0.001971 0.000007 18 H -0.000504 -0.031587 -0.010919 0.001055 0.001524 0.000008 19 H -0.000812 0.001422 0.007468 -0.006361 -0.001776 0.000031 20 H 0.396499 -0.029358 -0.001295 0.014172 -0.015706 -0.001319 21 H 0.373921 -0.010444 -0.014305 0.013373 -0.035415 -0.012369 7 8 9 10 11 12 1 C -0.081791 -0.008226 0.018799 -0.015231 0.000971 0.049266 2 Si 0.018643 0.014313 0.003654 -0.006597 -0.034189 0.290654 3 C -0.009830 -0.070020 -0.018881 0.400811 0.383661 0.017290 4 C -0.049549 0.453378 0.396423 -0.056290 -0.018213 -0.008215 5 C 0.463899 -0.054545 -0.042644 0.020196 0.013570 -0.025368 6 H -0.040308 -0.008770 -0.000699 -0.000147 -0.000185 -0.000070 7 H 0.588006 0.007967 -0.007833 0.000815 -0.000245 -0.000651 8 H 0.007967 0.604639 -0.040332 0.007614 -0.010805 -0.000154 9 H -0.007833 -0.040332 0.604950 -0.011539 -0.000669 -0.000045 10 H 0.000815 0.007614 -0.011539 0.563039 -0.030088 -0.001546 11 H -0.000245 -0.010805 -0.000669 -0.030088 0.575112 0.000670 12 F -0.000651 -0.000154 -0.000045 -0.001546 0.000670 9.253047 13 C 0.000839 -0.001129 -0.001454 -0.001259 0.001465 -0.023479 14 C -0.000693 -0.000120 0.000349 -0.001710 0.002837 -0.020224 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003317 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000015 -0.000235 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000506 18 H 0.000003 0.000057 -0.000001 0.000028 0.001408 -0.003705 19 H 0.000001 0.000171 0.000022 0.000037 0.000437 0.002364 20 H -0.008449 -0.000140 -0.000178 0.000020 0.000007 -0.002597 21 H 0.007514 0.001013 -0.000134 -0.000136 -0.000176 0.000630 13 14 15 16 17 18 1 C -0.030459 0.043259 -0.001373 0.000499 -0.005118 -0.000504 2 Si 0.268302 -0.113258 -0.002939 0.007033 0.000259 -0.031587 3 C -0.077427 -0.003842 -0.000651 0.000730 -0.001971 -0.010919 4 C 0.071103 0.004061 -0.000455 0.000308 -0.000496 0.001055 5 C -0.016967 -0.016919 -0.000490 -0.000075 0.001971 0.001524 6 H -0.000999 -0.000151 0.000001 -0.000000 0.000007 0.000008 7 H 0.000839 -0.000693 0.000003 -0.000000 0.000006 0.000003 8 H -0.001129 -0.000120 0.000003 -0.000001 0.000010 0.000057 9 H -0.001454 0.000349 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001259 -0.001710 0.000006 0.000004 0.000001 0.000028 11 H 0.001465 0.002837 0.000005 -0.000015 0.000015 0.001408 12 F -0.023479 -0.020224 0.003317 -0.000235 -0.000506 -0.003705 13 C 5.539280 0.071137 -0.070589 -0.028263 -0.045215 0.413595 14 C 0.071137 5.342753 0.445510 0.396008 0.415185 -0.026896 15 H -0.070589 0.445510 0.548706 -0.031080 -0.031724 -0.005082 16 H -0.028263 0.396008 -0.031080 0.586608 -0.032892 -0.007452 17 H -0.045215 0.415185 -0.031724 -0.032892 0.576801 0.007494 18 H 0.413595 -0.026896 -0.005082 -0.007452 0.007494 0.572322 19 H 0.377343 -0.039190 0.007418 -0.007821 -0.005894 -0.035222 20 H -0.004168 0.001982 0.000071 0.000009 -0.000199 -0.000100 21 H 0.009815 -0.002914 0.000084 -0.000100 0.000593 -0.000046 19 20 21 1 C -0.000812 0.396499 0.373921 2 Si 0.001422 -0.029358 -0.010444 3 C 0.007468 -0.001295 -0.014305 4 C -0.006361 0.014172 0.013373 5 C -0.001776 -0.015706 -0.035415 6 H 0.000031 -0.001319 -0.012369 7 H 0.000001 -0.008449 0.007514 8 H 0.000171 -0.000140 0.001013 9 H 0.000022 -0.000178 -0.000134 10 H 0.000037 0.000020 -0.000136 11 H 0.000437 0.000007 -0.000176 12 F 0.002364 -0.002597 0.000630 13 C 0.377343 -0.004168 0.009815 14 C -0.039190 0.001982 -0.002914 15 H 0.007418 0.000071 0.000084 16 H -0.007821 0.000009 -0.000100 17 H -0.005894 -0.000199 0.000593 18 H -0.035222 -0.000100 -0.000046 19 H 0.579675 0.000099 -0.000067 20 H 0.000099 0.561052 -0.031809 21 H -0.000067 -0.031809 0.578054 Mulliken charges: 1 1 C -0.718039 2 Si 1.662841 3 C -0.680559 4 C -0.183792 5 C -0.131485 6 H 0.100095 7 H 0.111654 8 H 0.105078 9 H 0.100213 10 H 0.131972 11 H 0.114431 12 F -0.530442 13 C -0.451470 14 C -0.497162 15 H 0.139257 16 H 0.116737 17 H 0.121672 18 H 0.124018 19 H 0.120655 20 H 0.121408 21 H 0.122919 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473712 2 Si 1.662841 3 C -0.434157 4 C 0.021500 5 C 0.080264 12 F -0.530442 13 C -0.206797 14 C -0.119497 APT charges: 1 1 C -0.294145 2 Si 1.580877 3 C -0.291179 4 C 0.115280 5 C 0.120439 6 H -0.059609 7 H -0.039928 8 H -0.044852 9 H -0.054503 10 H -0.019777 11 H -0.002873 12 F -0.695306 13 C -0.276886 14 C 0.091250 15 H -0.008841 16 H -0.046177 17 H -0.014551 18 H -0.026196 19 H -0.013777 20 H -0.008759 21 H -0.010486 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313390 2 Si 1.580877 3 C -0.313829 4 C 0.015925 5 C 0.020902 12 F -0.695306 13 C -0.316859 14 C 0.021682 Electronic spatial extent (au): = 1312.7572 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3894 Y= 0.5086 Z= -1.7738 Tot= 1.8859 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2840 YY= -57.9077 ZZ= -60.6508 XY= 0.3582 XZ= -1.9656 YZ= 1.3169 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3302 YY= 0.7065 ZZ= -2.0366 XY= 0.3582 XZ= -1.9656 YZ= 1.3169 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0317 YYY= -6.4385 ZZZ= 4.9491 XYY= 2.1335 XXY= -3.2233 XXZ= 4.3646 XZZ= -1.2198 YZZ= 2.0699 YYZ= 3.0718 XYZ= 2.3815 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.7310 YYYY= -363.2968 ZZZZ= -288.9794 XXXY= -7.2186 XXXZ= 3.6318 YYYX= -6.2833 YYYZ= -8.9506 ZZZX= 2.1382 ZZZY= -3.1760 XXYY= -256.1842 XXZZ= -242.0556 YYZZ= -107.1365 XXYZ= -5.1421 YYXZ= 1.5963 ZZXY= 1.3918 N-N= 4.849329116164D+02 E-N=-2.446214299529D+03 KE= 6.240377605034D+02 Exact polarizability: 108.058 0.767 88.474 -0.558 2.802 80.966 Approx polarizability: 132.815 -0.443 124.721 -0.127 0.441 122.219 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026321 0.000076421 0.000355943 2 14 0.000037002 -0.000029351 0.000054240 3 6 -0.000053882 0.000041880 0.000169704 4 6 -0.000040230 -0.000035286 0.000056431 5 6 -0.000004017 -0.000047929 0.000077669 6 1 -0.000023282 0.000028368 -0.000009795 7 1 0.000023694 0.000019634 -0.000068591 8 1 0.000007145 0.000018448 -0.000055994 9 1 0.000033151 0.000014521 -0.000001872 10 1 0.000029171 0.000051562 -0.000064794 11 1 0.000027710 -0.000089576 -0.000112374 12 9 -0.000016688 0.000001616 -0.000021415 13 6 0.000509611 -0.000963915 0.000957905 14 6 0.000959231 -0.003596260 0.005845203 15 1 -0.001539400 0.001220742 -0.005001913 16 1 0.001411844 -0.000227696 -0.000942764 17 1 -0.000830666 0.002616198 0.000095323 18 1 -0.000254099 0.000750321 0.000031276 19 1 -0.000273568 0.000220346 -0.001004131 20 1 -0.000060196 -0.000164719 -0.000234769 21 1 0.000031148 0.000094676 -0.000125284 ------------------------------------------------------------------- Cartesian Forces: Max 0.005845203 RMS 0.001205690 NDeriv= 57 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 57 step-down number 1 Max difference between Dipole analytic and numerical normal mode 1st derivatives: I= 3 ID= 2 Difference= 1.0400985448D-04 Max difference between Dipole analytic and numerical normal mode 2nd derivatives: I= 3 ID= 40 Difference= 2.6297593978D-02 Recovering previously computed normal modes. 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 -- 54.5633 75.0515 115.6471 Red. masses -- 2.7860 2.2873 2.8698 Frc consts -- 0.0049 0.0076 0.0226 IR Inten -- 0.0634 0.6957 0.3954 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 -0.09 -0.07 0.00 0.09 0.08 -0.01 -0.10 2 14 0.00 0.05 -0.08 -0.01 0.03 0.05 -0.00 -0.06 -0.04 3 6 0.02 -0.00 -0.04 0.00 -0.01 0.07 -0.09 -0.03 0.13 4 6 -0.09 -0.06 0.11 0.06 -0.02 -0.10 -0.04 -0.00 0.05 5 6 -0.03 -0.06 0.10 -0.06 -0.01 -0.10 0.05 0.09 -0.07 6 1 -0.11 -0.09 0.18 -0.02 -0.01 -0.19 0.12 0.11 -0.17 7 1 0.11 -0.07 0.14 -0.19 0.00 -0.14 0.02 0.23 -0.04 8 1 -0.25 -0.04 0.10 0.19 -0.04 -0.09 -0.04 -0.12 0.01 9 1 -0.06 -0.12 0.25 0.05 -0.01 -0.22 -0.06 0.06 0.12 10 1 0.14 -0.09 -0.06 -0.07 0.09 0.12 -0.09 0.10 0.23 11 1 0.01 0.07 -0.11 0.04 -0.10 0.16 -0.19 -0.16 0.21 12 9 -0.01 0.09 -0.06 0.12 0.02 0.00 0.10 -0.06 -0.07 13 6 0.03 0.04 -0.03 -0.10 0.08 -0.08 -0.01 0.05 -0.04 14 6 0.12 -0.15 0.17 0.04 -0.13 0.01 -0.13 0.09 0.19 15 1 0.03 -0.34 0.15 0.11 -0.38 -0.07 -0.17 -0.06 0.17 16 1 0.14 -0.16 0.20 -0.03 -0.08 -0.09 -0.07 0.29 0.23 17 1 0.24 -0.12 0.31 0.15 -0.10 0.27 -0.24 0.05 0.35 18 1 -0.08 0.01 -0.17 -0.20 0.05 -0.31 0.08 0.08 -0.15 19 1 0.11 0.22 -0.01 -0.16 0.31 -0.01 0.04 0.17 -0.03 20 1 0.02 0.09 -0.15 -0.17 -0.07 0.17 0.12 0.03 -0.14 21 1 -0.17 -0.03 -0.16 0.02 0.09 0.17 0.13 -0.09 -0.13 4 5 6 A A A Frequencies -- 168.9240 205.2852 255.2052 Red. masses -- 1.5547 2.8650 2.3873 Frc consts -- 0.0261 0.0711 0.0916 IR Inten -- 1.4937 3.1379 5.2022 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.06 0.04 -0.04 0.02 -0.02 0.01 -0.04 2 14 -0.01 0.02 -0.03 -0.01 -0.05 -0.02 -0.01 0.01 0.08 3 6 -0.03 0.01 0.01 -0.02 -0.02 -0.08 0.05 0.04 -0.16 4 6 -0.01 0.02 -0.03 0.07 0.08 -0.08 -0.08 -0.01 0.03 5 6 -0.04 -0.01 0.01 0.05 -0.07 0.10 -0.03 0.06 -0.06 6 1 -0.04 -0.01 0.02 -0.01 -0.05 0.29 0.01 0.06 -0.16 7 1 -0.07 -0.05 -0.01 0.15 -0.26 0.08 -0.07 0.18 -0.04 8 1 0.05 0.04 -0.01 0.21 0.22 -0.01 -0.30 -0.05 -0.01 9 1 -0.01 0.02 -0.09 0.05 0.12 -0.26 -0.04 -0.08 0.23 10 1 -0.04 0.06 0.04 -0.12 -0.05 -0.15 0.07 -0.29 -0.40 11 1 -0.04 -0.03 0.04 0.02 0.04 -0.11 0.22 0.34 -0.36 12 9 0.11 0.03 -0.06 0.05 0.20 0.04 0.17 -0.02 0.03 13 6 0.02 -0.06 0.02 -0.04 -0.10 -0.04 -0.06 -0.04 0.06 14 6 -0.03 -0.02 0.05 -0.16 -0.02 0.06 -0.06 -0.03 0.01 15 1 -0.38 0.31 0.24 -0.03 -0.20 -0.02 0.01 -0.05 -0.02 16 1 0.18 -0.35 0.36 -0.20 0.29 -0.03 -0.10 0.04 -0.05 17 1 0.09 0.01 -0.43 -0.34 -0.08 0.33 -0.10 -0.04 0.07 18 1 0.00 -0.07 0.21 0.02 -0.08 -0.04 -0.06 -0.05 0.11 19 1 0.15 -0.19 -0.05 -0.04 -0.09 -0.04 -0.07 -0.10 0.05 20 1 -0.06 -0.07 0.12 0.11 -0.09 0.04 -0.05 0.14 -0.13 21 1 -0.05 0.09 0.12 -0.04 0.01 0.04 0.05 -0.13 -0.12 7 8 9 A A A Frequencies -- 257.2891 276.9397 317.3366 Red. masses -- 1.6633 1.8985 4.0707 Frc consts -- 0.0649 0.0858 0.2415 IR Inten -- 0.2940 2.6124 7.0376 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.05 0.06 -0.03 0.14 0.01 0.16 0.02 2 14 0.00 0.02 -0.04 0.01 -0.03 -0.04 0.02 0.15 -0.02 3 6 -0.04 0.02 0.03 0.03 -0.04 -0.04 0.19 0.02 0.07 4 6 -0.05 0.00 -0.00 -0.03 -0.06 0.07 0.14 -0.08 0.04 5 6 -0.07 0.01 -0.01 0.03 0.07 -0.07 0.05 -0.02 -0.00 6 1 -0.04 0.02 -0.05 0.16 0.08 -0.29 -0.04 -0.10 -0.03 7 1 -0.12 0.03 -0.03 -0.16 0.25 -0.08 0.08 -0.02 0.01 8 1 -0.05 -0.02 -0.01 -0.21 -0.17 0.01 0.11 -0.11 0.03 9 1 -0.05 -0.01 0.00 -0.02 -0.07 0.27 0.15 -0.13 0.06 10 1 -0.01 0.10 0.10 0.12 -0.14 -0.09 0.28 0.02 0.10 11 1 -0.10 -0.06 0.08 0.02 0.05 -0.12 0.27 0.02 0.09 12 9 0.04 -0.00 -0.06 -0.06 0.09 0.01 -0.08 -0.11 -0.08 13 6 0.10 -0.09 0.09 0.01 -0.01 -0.05 -0.09 -0.13 -0.04 14 6 0.06 0.02 -0.01 -0.02 -0.00 0.01 -0.21 -0.08 0.04 15 1 0.39 -0.18 -0.16 -0.08 0.01 0.03 -0.20 -0.17 0.02 16 1 -0.11 0.34 -0.28 0.02 -0.00 0.06 -0.17 0.14 0.06 17 1 -0.13 -0.04 0.35 -0.03 -0.01 -0.02 -0.35 -0.12 0.18 18 1 0.12 -0.09 0.33 0.02 -0.00 -0.09 -0.14 -0.15 0.16 19 1 0.20 -0.30 0.01 0.01 0.03 -0.04 -0.01 -0.26 -0.09 20 1 -0.08 -0.10 0.12 -0.01 -0.33 0.37 -0.07 0.13 0.05 21 1 -0.05 0.11 0.13 0.19 0.25 0.38 -0.03 0.21 0.05 10 11 12 A A A Frequencies -- 444.5571 495.6893 591.5213 Red. masses -- 4.3579 2.0230 2.4636 Frc consts -- 0.5074 0.2929 0.5079 IR Inten -- 19.2737 2.0893 3.5037 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.07 0.00 -0.09 -0.02 0.00 -0.03 0.22 -0.04 2 14 0.20 -0.01 0.02 -0.01 -0.05 -0.03 -0.03 -0.00 0.03 3 6 0.03 0.20 0.01 0.07 -0.07 0.03 -0.11 -0.12 0.03 4 6 -0.11 0.05 -0.03 0.13 0.05 0.10 -0.01 -0.02 0.00 5 6 -0.16 -0.00 -0.01 -0.12 0.11 0.06 0.01 0.00 -0.02 6 1 -0.07 0.06 -0.03 -0.00 0.08 -0.29 -0.18 -0.09 0.11 7 1 -0.23 0.00 -0.03 -0.32 0.36 0.07 0.19 -0.09 0.01 8 1 -0.20 0.07 -0.04 0.42 0.17 0.19 0.11 -0.05 0.01 9 1 -0.04 -0.11 0.01 0.12 0.05 -0.26 -0.07 0.11 -0.08 10 1 0.05 0.31 0.11 0.08 -0.25 -0.11 -0.20 -0.41 -0.23 11 1 -0.07 0.04 0.10 0.06 0.14 -0.15 0.08 0.17 -0.16 12 9 -0.04 -0.03 0.13 -0.02 0.01 -0.02 0.02 -0.04 0.07 13 6 0.12 -0.12 -0.21 0.03 -0.01 -0.03 0.12 -0.06 -0.13 14 6 -0.07 -0.02 0.01 0.01 0.00 -0.00 0.05 0.02 -0.00 15 1 -0.26 -0.01 0.07 -0.00 -0.01 -0.00 -0.04 0.02 0.03 16 1 0.10 0.18 0.21 0.02 0.02 0.01 0.13 0.15 0.10 17 1 -0.25 -0.07 0.00 0.00 -0.00 0.01 -0.06 -0.01 0.01 18 1 0.18 -0.08 -0.38 0.04 -0.00 0.00 0.18 -0.03 -0.20 19 1 -0.00 0.06 -0.13 0.06 -0.03 -0.04 0.14 0.03 -0.12 20 1 -0.16 0.07 -0.08 0.06 0.13 -0.14 -0.15 0.01 0.14 21 1 -0.17 -0.12 -0.06 -0.16 -0.18 -0.13 -0.03 0.44 0.12 13 14 15 A A A Frequencies -- 655.5601 705.2715 714.9744 Red. masses -- 1.8336 2.2535 1.7117 Frc consts -- 0.4643 0.6604 0.5155 IR Inten -- 8.4155 57.3656 28.2971 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.09 -0.08 0.04 -0.13 -0.06 -0.03 -0.01 -0.11 2 14 0.02 -0.08 -0.04 0.10 0.10 0.01 0.06 -0.03 -0.04 3 6 0.06 0.05 0.00 -0.11 -0.03 0.08 0.01 0.01 0.03 4 6 0.02 0.02 0.02 -0.06 -0.01 0.02 -0.00 0.03 0.02 5 6 -0.04 0.03 -0.00 -0.01 -0.05 -0.01 -0.03 0.02 -0.01 6 1 -0.17 -0.04 0.08 0.13 0.05 -0.06 -0.11 -0.01 0.10 7 1 0.09 -0.03 0.02 -0.04 0.07 0.01 0.12 -0.03 0.02 8 1 -0.02 0.02 0.01 0.29 0.05 0.09 0.05 0.03 0.03 9 1 0.06 -0.07 0.04 -0.14 0.14 -0.32 0.01 -0.01 -0.05 10 1 0.10 0.10 0.06 -0.12 -0.42 -0.22 0.01 -0.07 -0.04 11 1 0.01 -0.01 0.04 0.06 0.33 -0.18 -0.01 0.09 -0.04 12 9 0.02 0.00 -0.02 -0.02 -0.00 -0.06 0.01 -0.03 0.08 13 6 -0.02 -0.05 0.15 -0.02 -0.02 0.08 -0.09 0.11 -0.01 14 6 -0.02 -0.01 0.01 -0.03 -0.02 0.01 -0.03 -0.00 -0.01 15 1 0.14 0.21 0.01 0.06 0.11 0.01 -0.10 -0.26 -0.05 16 1 -0.11 -0.06 -0.12 -0.07 -0.01 -0.06 -0.04 -0.17 0.01 17 1 -0.10 -0.04 -0.17 -0.09 -0.04 -0.09 0.25 0.08 0.15 18 1 -0.02 -0.02 -0.39 -0.09 -0.04 -0.15 -0.05 0.11 0.51 19 1 -0.28 0.38 0.31 -0.15 0.19 0.16 0.05 -0.37 -0.15 20 1 -0.06 -0.19 0.13 0.07 -0.31 0.06 -0.03 -0.34 0.13 21 1 -0.09 0.41 0.13 0.02 0.07 0.07 0.01 0.32 0.14 16 17 18 A A A Frequencies -- 721.1799 789.3744 849.3884 Red. masses -- 2.6860 2.8497 2.8125 Frc consts -- 0.8231 1.0462 1.1955 IR Inten -- 19.9740 87.0445 32.8914 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.11 -0.05 0.03 -0.11 -0.12 -0.14 -0.08 -0.08 2 14 -0.11 -0.05 0.04 -0.12 0.10 -0.04 -0.00 0.01 0.10 3 6 0.09 0.19 0.17 0.05 -0.00 -0.09 -0.05 0.04 -0.08 4 6 -0.00 0.02 -0.01 0.01 -0.02 0.03 0.15 0.09 0.16 5 6 -0.01 -0.01 -0.03 -0.02 0.01 0.05 0.11 -0.10 -0.09 6 1 -0.04 0.04 0.19 0.10 0.03 -0.10 0.02 -0.22 -0.22 7 1 0.13 -0.17 -0.04 -0.02 0.22 0.11 0.13 0.03 -0.04 8 1 -0.02 -0.08 -0.05 0.10 0.18 0.11 -0.02 0.12 0.14 9 1 0.07 -0.12 0.04 0.01 -0.05 -0.16 0.11 0.19 0.32 10 1 0.03 -0.15 -0.13 0.18 0.25 0.16 -0.13 0.20 0.01 11 1 0.54 0.49 0.04 -0.10 -0.24 0.07 -0.46 -0.07 -0.09 12 9 -0.02 0.02 -0.07 0.06 -0.06 0.15 -0.02 0.02 -0.08 13 6 0.04 -0.03 -0.07 0.05 -0.05 -0.03 0.02 -0.01 -0.03 14 6 0.05 0.03 0.00 0.03 -0.00 -0.00 0.02 0.00 -0.01 15 1 0.01 0.00 0.01 0.01 0.10 0.03 -0.07 -0.03 0.01 16 1 0.09 0.07 0.04 0.06 0.14 0.03 0.09 0.08 0.08 17 1 0.03 0.02 0.02 -0.14 -0.05 -0.05 -0.02 -0.01 0.04 18 1 0.14 0.01 -0.06 -0.03 -0.06 -0.18 0.01 -0.02 0.00 19 1 0.14 -0.03 -0.10 0.05 0.13 0.00 -0.05 -0.06 -0.02 20 1 0.04 -0.29 0.07 0.27 -0.54 0.11 -0.40 -0.22 0.09 21 1 0.12 0.02 0.07 0.06 0.18 0.10 -0.03 0.11 0.09 19 20 21 A A A Frequencies -- 852.4604 865.1000 930.9881 Red. masses -- 3.2942 2.2195 1.1986 Frc consts -- 1.4104 0.9787 0.6121 IR Inten -- 71.8446 28.0560 1.2244 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.04 -0.08 0.14 0.10 -0.03 0.01 -0.01 0.03 2 14 0.03 0.01 0.15 -0.00 -0.05 0.07 -0.01 -0.01 -0.00 3 6 0.11 -0.19 -0.06 -0.04 0.12 -0.07 0.03 0.01 -0.02 4 6 -0.06 0.02 -0.08 -0.06 -0.12 0.03 -0.06 -0.01 0.06 5 6 -0.10 0.17 0.07 -0.05 -0.10 0.05 -0.02 0.03 -0.08 6 1 -0.16 0.23 0.35 0.06 -0.17 -0.34 -0.21 -0.01 0.23 7 1 0.14 0.02 0.11 -0.16 0.32 0.14 0.32 -0.11 -0.00 8 1 -0.17 0.06 -0.08 0.25 0.22 0.18 0.32 -0.04 0.10 9 1 -0.01 -0.09 -0.02 -0.06 -0.18 -0.44 -0.12 0.10 -0.28 10 1 -0.06 0.08 0.09 0.09 0.20 0.06 0.45 -0.02 0.14 11 1 0.01 -0.45 0.13 -0.05 -0.01 0.04 -0.22 0.02 -0.09 12 9 -0.04 0.03 -0.14 -0.01 0.02 -0.06 0.00 0.01 0.00 13 6 0.02 -0.01 -0.04 -0.01 0.00 -0.02 0.00 0.00 -0.00 14 6 0.01 0.00 -0.02 0.01 0.02 -0.01 0.01 -0.01 -0.00 15 1 -0.12 -0.08 0.01 -0.08 -0.13 -0.01 -0.00 0.04 0.01 16 1 0.12 0.09 0.12 0.05 -0.04 0.06 0.02 0.06 0.01 17 1 -0.01 0.00 0.07 0.14 0.06 0.09 -0.08 -0.03 -0.02 18 1 0.04 -0.01 0.03 0.16 0.06 0.04 -0.09 -0.03 0.01 19 1 -0.10 -0.10 -0.02 -0.09 -0.12 -0.02 0.02 0.01 -0.01 20 1 0.20 -0.35 0.09 0.06 0.03 0.04 -0.24 0.10 0.01 21 1 0.17 0.15 0.10 0.04 0.22 0.03 0.40 -0.18 0.01 22 23 24 A A A Frequencies -- 954.0761 973.8996 981.3729 Red. masses -- 1.6860 1.4060 1.3986 Frc consts -- 0.9042 0.7857 0.7936 IR Inten -- 1.1094 3.5342 6.7884 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.01 -0.01 0.00 0.00 -0.02 -0.01 -0.01 0.01 2 14 -0.01 -0.02 -0.00 0.00 -0.01 0.03 -0.02 0.03 -0.00 3 6 0.07 -0.04 0.01 0.01 -0.00 -0.01 -0.01 -0.00 -0.01 4 6 -0.14 0.04 -0.03 -0.01 -0.00 0.00 0.02 0.00 0.01 5 6 0.15 -0.02 0.02 0.00 -0.01 0.01 -0.01 0.01 -0.02 6 1 0.40 0.14 -0.09 0.01 -0.02 -0.04 -0.06 0.01 0.06 7 1 -0.01 0.20 0.04 0.04 0.09 0.05 0.02 -0.09 -0.04 8 1 0.06 0.17 0.04 -0.03 0.11 0.04 0.03 -0.08 -0.02 9 1 -0.23 0.27 -0.17 0.00 -0.04 -0.04 0.00 0.05 0.04 10 1 0.28 -0.02 0.12 -0.09 0.05 -0.01 0.09 -0.01 0.03 11 1 0.34 -0.10 0.13 0.05 -0.06 0.04 -0.08 0.02 -0.04 12 9 0.00 0.00 -0.00 -0.01 0.00 -0.01 0.01 -0.00 0.00 13 6 0.00 -0.01 0.01 0.07 0.09 -0.02 0.11 -0.00 0.05 14 6 -0.01 0.01 -0.01 -0.10 -0.10 0.03 -0.12 -0.01 -0.05 15 1 -0.04 -0.07 -0.01 0.25 0.19 -0.02 -0.15 -0.32 -0.11 16 1 0.01 -0.05 0.02 -0.32 -0.16 -0.27 -0.13 -0.34 -0.02 17 1 0.08 0.03 0.04 -0.15 -0.11 -0.24 0.31 0.11 0.10 18 1 0.11 0.03 -0.03 0.03 0.07 0.08 0.65 0.20 -0.18 19 1 -0.07 -0.02 0.02 0.66 0.20 -0.15 -0.11 0.04 0.11 20 1 -0.37 0.08 0.00 -0.09 -0.02 0.02 0.09 -0.02 -0.01 21 1 -0.30 0.11 0.02 0.06 0.03 0.02 0.04 -0.07 -0.01 25 26 27 A A A Frequencies -- 1023.1762 1026.6274 1054.4085 Red. masses -- 2.7044 2.0473 1.0840 Frc consts -- 1.6681 1.2713 0.7101 IR Inten -- 5.1527 34.7969 12.7770 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.03 -0.00 0.07 0.03 -0.00 -0.01 -0.01 0.01 2 14 -0.00 0.01 -0.00 -0.02 -0.02 -0.00 0.00 0.01 -0.04 3 6 0.11 -0.10 0.03 0.03 -0.03 0.03 0.01 -0.02 0.02 4 6 -0.06 0.20 0.06 -0.03 0.09 0.01 -0.00 0.00 0.01 5 6 -0.12 -0.15 -0.08 -0.04 -0.08 -0.03 -0.01 -0.00 0.00 6 1 -0.20 -0.26 -0.21 -0.04 -0.11 -0.13 -0.12 -0.12 -0.07 7 1 -0.23 -0.16 -0.12 -0.21 -0.12 -0.09 0.25 0.24 0.16 8 1 -0.18 0.32 0.08 -0.06 0.06 -0.00 -0.14 0.34 0.10 9 1 -0.11 0.33 0.17 -0.06 0.17 0.09 0.07 -0.18 -0.04 10 1 0.04 -0.05 0.05 0.11 -0.06 0.03 -0.42 0.05 -0.11 11 1 0.08 -0.12 0.04 0.05 0.01 0.00 0.28 -0.07 0.12 12 9 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 13 6 -0.08 -0.08 -0.05 0.12 0.14 0.08 0.02 0.00 0.03 14 6 0.02 0.07 0.07 -0.03 -0.12 -0.12 -0.00 -0.00 -0.03 15 1 0.24 0.07 -0.00 -0.40 -0.11 0.01 -0.11 -0.07 -0.01 16 1 -0.14 -0.18 -0.12 0.26 0.32 0.22 0.06 0.02 0.06 17 1 0.25 0.13 -0.02 -0.42 -0.23 0.04 -0.01 -0.00 0.05 18 1 0.12 -0.01 -0.09 -0.19 0.02 0.14 0.01 0.00 -0.03 19 1 0.08 -0.01 -0.07 -0.11 0.02 0.11 -0.12 0.00 0.07 20 1 0.08 0.04 0.00 0.16 0.00 -0.01 -0.31 0.08 0.02 21 1 0.15 0.01 -0.01 -0.09 0.07 -0.02 0.42 -0.15 0.03 28 29 30 A A A Frequencies -- 1104.9249 1182.6498 1225.4825 Red. masses -- 1.2160 1.6410 1.4920 Frc consts -- 0.8747 1.3523 1.3201 IR Inten -- 48.8002 3.6197 0.3944 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.02 0.02 0.11 -0.07 -0.03 -0.03 0.03 -0.05 2 14 0.02 -0.01 0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 3 6 -0.07 0.02 -0.04 -0.12 -0.01 -0.07 -0.05 -0.01 0.05 4 6 0.01 -0.04 -0.00 0.09 -0.00 0.03 0.04 0.04 -0.12 5 6 0.03 0.03 0.01 -0.09 0.04 0.02 -0.01 -0.05 0.12 6 1 -0.31 -0.31 -0.17 -0.02 0.13 0.13 0.09 -0.08 -0.18 7 1 0.05 0.02 0.01 -0.08 -0.10 -0.02 -0.13 0.21 0.16 8 1 0.03 0.01 0.02 0.01 -0.13 -0.02 -0.19 -0.09 -0.20 9 1 -0.17 0.40 0.08 0.03 0.13 0.16 0.07 -0.01 0.19 10 1 0.16 0.06 0.08 0.24 0.07 0.14 0.49 -0.18 0.14 11 1 0.46 -0.05 0.16 0.56 -0.08 0.16 -0.19 0.16 -0.13 12 9 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 13 6 -0.01 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 14 6 0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 15 1 0.03 0.02 0.01 -0.00 0.00 0.00 0.01 0.00 -0.00 16 1 -0.02 0.00 -0.01 0.00 0.00 -0.00 -0.01 -0.01 -0.01 17 1 -0.01 -0.00 -0.02 -0.01 -0.01 0.00 0.02 0.01 0.00 18 1 -0.02 -0.01 0.02 0.01 0.01 0.00 -0.02 -0.01 -0.01 19 1 -0.01 -0.01 -0.01 0.01 -0.00 -0.00 -0.01 -0.01 0.00 20 1 0.45 -0.17 0.00 -0.56 0.17 -0.02 -0.21 -0.06 0.05 21 1 0.16 -0.15 -0.03 -0.15 0.18 0.06 0.52 -0.08 0.02 31 32 33 A A A Frequencies -- 1265.0777 1276.3047 1283.9112 Red. masses -- 1.2442 1.5018 1.3305 Frc consts -- 1.1732 1.4414 1.2922 IR Inten -- 1.4925 4.8825 8.1098 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 -0.01 -0.01 0.00 -0.01 0.06 -0.05 -0.01 2 14 0.01 -0.01 0.00 0.01 0.01 -0.01 -0.01 0.00 -0.01 3 6 0.01 0.01 -0.00 0.02 0.01 -0.00 0.09 0.03 0.02 4 6 -0.00 -0.01 -0.00 0.00 -0.01 -0.01 -0.01 -0.05 -0.05 5 6 0.00 0.01 0.01 -0.01 -0.00 0.02 -0.01 0.04 0.07 6 1 -0.03 -0.03 -0.02 0.01 0.01 -0.00 -0.30 -0.26 -0.15 7 1 -0.03 -0.00 0.00 -0.02 0.02 0.02 0.03 0.13 0.11 8 1 0.03 -0.06 -0.01 0.04 -0.08 -0.02 0.10 -0.28 -0.11 9 1 -0.04 0.08 0.01 -0.06 0.14 0.03 -0.25 0.52 0.10 10 1 -0.04 0.02 -0.02 -0.08 0.02 -0.03 -0.29 0.02 -0.15 11 1 -0.02 -0.01 0.00 -0.05 -0.01 -0.01 -0.25 -0.00 -0.04 12 9 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 13 6 0.01 -0.06 0.05 -0.17 -0.02 0.07 0.03 0.01 -0.02 14 6 -0.04 0.08 -0.08 0.07 -0.03 -0.06 -0.00 -0.01 0.02 15 1 -0.19 -0.27 -0.11 -0.20 0.06 0.05 0.05 0.02 0.01 16 1 0.10 -0.14 0.14 0.20 0.22 0.10 -0.04 -0.02 -0.03 17 1 0.20 0.15 0.22 -0.20 -0.11 0.09 -0.00 -0.01 -0.04 18 1 -0.47 -0.23 -0.08 0.59 0.25 -0.16 -0.02 -0.00 0.03 19 1 0.54 0.34 0.01 0.50 0.07 -0.10 -0.15 -0.06 0.02 20 1 -0.03 -0.00 0.00 -0.04 -0.00 0.01 -0.28 0.09 -0.02 21 1 -0.01 0.02 0.00 0.08 -0.02 0.01 -0.11 0.10 0.05 34 35 36 A A A Frequencies -- 1287.6555 1345.1997 1350.9260 Red. masses -- 1.1918 1.3716 1.2684 Frc consts -- 1.1643 1.4624 1.3638 IR Inten -- 0.9037 1.6433 1.0429 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.06 -0.04 -0.00 0.02 0.02 0.00 -0.01 -0.03 2 14 0.00 -0.01 -0.01 -0.00 -0.01 0.00 -0.00 0.00 -0.00 3 6 0.03 0.02 -0.03 0.01 0.02 0.02 0.00 0.01 0.03 4 6 -0.00 -0.02 0.05 0.07 -0.09 -0.03 0.02 -0.10 -0.02 5 6 -0.02 -0.04 0.03 -0.10 -0.06 -0.06 0.05 0.08 0.02 6 1 0.35 0.29 0.14 0.29 0.37 0.25 -0.08 -0.03 -0.02 7 1 -0.35 -0.21 -0.12 0.32 0.26 0.17 -0.37 -0.46 -0.27 8 1 0.21 -0.27 0.01 -0.18 0.35 0.08 -0.20 0.62 0.19 9 1 -0.10 0.22 0.03 -0.15 0.47 0.18 -0.07 0.10 0.01 10 1 -0.30 0.11 -0.10 0.05 -0.02 0.01 0.08 -0.09 -0.01 11 1 0.11 -0.09 0.07 -0.10 0.06 -0.04 -0.15 0.03 -0.02 12 9 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 13 6 0.02 0.01 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 14 6 -0.01 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 15 1 0.02 0.01 0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 16 1 -0.03 -0.01 -0.02 -0.00 -0.02 -0.00 0.00 0.00 0.00 17 1 0.01 0.00 -0.02 -0.00 0.00 0.00 0.00 -0.00 0.00 18 1 -0.06 -0.02 0.02 -0.05 -0.02 0.01 0.01 0.00 -0.01 19 1 -0.09 -0.03 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 20 1 -0.04 -0.08 0.05 0.14 0.01 -0.01 -0.14 0.04 -0.03 21 1 0.47 -0.10 -0.01 -0.07 0.01 -0.01 0.11 0.05 0.04 37 38 39 A A A Frequencies -- 1417.4283 1449.7869 1452.8523 Red. masses -- 1.1917 1.0824 1.0798 Frc consts -- 1.4106 1.3404 1.3429 IR Inten -- 1.1538 8.2964 3.5670 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.04 -0.06 -0.00 0.02 0.02 -0.00 2 14 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 0.01 -0.06 0.00 4 6 0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.01 0.01 5 6 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.01 0.01 -0.00 6 1 0.00 0.00 0.00 0.05 0.01 -0.04 -0.06 -0.02 0.07 7 1 0.01 0.00 0.00 0.04 -0.03 0.01 -0.10 0.04 -0.02 8 1 0.00 0.00 0.00 0.06 -0.01 0.01 -0.11 -0.01 -0.01 9 1 -0.00 0.01 0.00 0.01 -0.02 0.05 -0.04 0.05 -0.10 10 1 -0.01 -0.00 -0.01 -0.02 0.07 0.05 -0.12 0.44 0.31 11 1 0.00 -0.00 0.00 0.02 0.06 -0.05 0.09 0.43 -0.34 12 9 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 13 6 -0.00 -0.00 -0.00 -0.01 -0.03 -0.03 -0.01 -0.02 -0.03 14 6 -0.09 -0.08 -0.04 0.01 0.00 -0.00 0.00 -0.00 -0.00 15 1 0.38 0.44 -0.05 -0.03 -0.05 -0.00 -0.00 -0.01 -0.00 16 1 0.25 0.37 0.33 0.00 0.01 -0.01 0.01 0.01 0.01 17 1 0.52 0.13 0.20 -0.02 -0.01 -0.04 -0.01 -0.01 -0.01 18 1 0.01 0.01 0.04 0.10 0.01 0.37 0.08 0.01 0.30 19 1 -0.01 0.04 0.01 -0.07 0.37 0.09 -0.06 0.29 0.07 20 1 0.00 0.02 -0.01 0.22 0.40 -0.36 -0.11 -0.18 0.17 21 1 0.00 0.01 0.01 0.22 0.39 0.36 -0.09 -0.18 -0.17 40 41 42 A A A Frequencies -- 1455.2571 1497.0318 1504.3496 Red. masses -- 1.0820 1.0817 1.0467 Frc consts -- 1.3500 1.4283 1.3957 IR Inten -- 9.4507 5.2072 5.3177 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 2 14 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 3 6 -0.00 0.05 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 4 6 0.01 0.00 -0.00 -0.04 -0.01 -0.05 -0.01 -0.00 -0.01 5 6 -0.01 0.00 0.00 0.04 -0.02 -0.03 -0.01 0.01 0.00 6 1 0.00 0.01 -0.01 -0.21 -0.04 0.39 0.04 0.01 -0.08 7 1 0.02 -0.01 0.00 -0.31 0.33 -0.02 0.07 -0.07 0.01 8 1 0.00 0.01 -0.00 0.50 0.18 0.11 0.10 0.03 0.02 9 1 0.01 -0.01 0.01 0.06 -0.13 0.52 0.01 -0.02 0.10 10 1 0.09 -0.32 -0.23 0.00 0.01 0.01 -0.01 0.02 0.01 11 1 -0.08 -0.31 0.25 0.01 0.01 -0.01 0.00 0.02 -0.02 12 9 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 13 6 -0.01 -0.04 -0.04 -0.00 -0.00 -0.00 0.02 -0.00 -0.02 14 6 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.02 -0.00 -0.04 15 1 -0.01 -0.03 -0.01 -0.00 -0.01 -0.00 -0.14 0.51 0.15 16 1 0.02 0.01 0.00 -0.00 0.01 -0.00 -0.09 -0.41 -0.11 17 1 -0.03 -0.01 -0.02 0.01 0.00 -0.02 -0.15 -0.05 0.66 18 1 0.14 0.02 0.48 0.01 0.00 0.01 -0.01 -0.01 0.04 19 1 -0.10 0.48 0.12 -0.00 0.01 0.00 -0.06 0.01 0.00 20 1 -0.11 -0.18 0.17 -0.01 -0.01 0.01 0.00 -0.01 0.01 21 1 -0.10 -0.19 -0.17 -0.02 -0.01 -0.01 -0.01 -0.01 -0.01 43 44 45 A A A Frequencies -- 1505.5320 1509.1706 3005.9891 Red. masses -- 1.0916 1.0385 1.0656 Frc consts -- 1.4578 1.3936 5.6732 IR Inten -- 1.9209 5.8813 6.2423 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.01 2 14 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 3 6 -0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 4 6 0.04 0.01 0.04 0.00 0.00 0.00 -0.01 0.01 -0.05 5 6 0.05 -0.03 -0.03 0.01 -0.00 -0.00 -0.01 -0.01 0.02 6 1 -0.22 -0.05 0.46 -0.02 -0.01 0.04 0.00 -0.01 0.01 7 1 -0.38 0.37 -0.03 -0.04 0.03 -0.00 0.09 0.09 -0.30 8 1 -0.40 -0.12 -0.09 -0.03 -0.01 -0.01 -0.10 -0.20 0.59 9 1 -0.03 0.09 -0.40 -0.00 0.01 -0.03 0.17 0.08 -0.02 10 1 0.03 -0.09 -0.06 0.00 -0.01 -0.01 0.02 0.04 -0.06 11 1 -0.03 -0.08 0.07 -0.00 -0.01 0.01 0.00 -0.02 -0.03 12 9 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 13 6 0.00 -0.00 -0.00 -0.01 0.01 -0.01 -0.00 0.02 0.04 14 6 0.01 -0.00 -0.01 -0.02 0.04 -0.02 0.00 -0.00 -0.00 15 1 -0.08 0.12 0.05 0.53 -0.12 -0.21 0.01 -0.01 0.03 16 1 -0.05 -0.05 -0.07 0.29 -0.42 0.45 -0.04 0.00 0.03 17 1 0.01 -0.00 0.14 -0.42 -0.10 0.03 -0.01 0.03 -0.00 18 1 -0.01 -0.01 -0.00 0.05 0.04 0.01 0.13 -0.38 0.00 19 1 -0.01 -0.00 0.00 -0.03 -0.03 -0.01 -0.14 0.13 -0.49 20 1 0.04 0.07 -0.07 0.01 0.01 -0.01 -0.00 -0.00 -0.01 21 1 0.05 0.07 0.07 0.02 0.01 0.01 -0.03 -0.07 0.09 46 47 48 A A A Frequencies -- 3006.7153 3013.7688 3018.3744 Red. masses -- 1.0639 1.0636 1.0643 Frc consts -- 5.6670 5.6916 5.7131 IR Inten -- 30.6477 22.4479 24.1150 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.01 -0.02 0.02 0.02 0.05 -0.03 2 14 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 3 6 -0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 4 6 -0.01 0.01 -0.04 -0.02 -0.00 -0.02 -0.01 -0.00 -0.00 5 6 -0.01 -0.01 0.02 0.04 -0.01 -0.04 0.02 -0.02 -0.01 6 1 0.01 -0.02 0.01 -0.22 0.29 -0.12 -0.22 0.29 -0.11 7 1 0.08 0.08 -0.25 -0.20 -0.20 0.65 -0.07 -0.08 0.23 8 1 -0.09 -0.18 0.54 -0.05 -0.10 0.29 -0.01 -0.01 0.02 9 1 0.17 0.08 -0.02 0.28 0.12 -0.02 0.08 0.04 -0.00 10 1 0.02 0.03 -0.04 0.01 0.02 -0.02 0.00 0.00 -0.00 11 1 0.01 -0.03 -0.04 0.00 -0.02 -0.02 0.00 -0.01 -0.01 12 9 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 13 6 0.00 -0.03 -0.04 -0.00 0.00 0.00 0.00 -0.00 -0.00 14 6 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 15 1 -0.01 0.01 -0.03 -0.00 0.00 -0.00 0.00 -0.00 0.01 16 1 0.05 -0.01 -0.04 -0.01 0.00 0.01 0.02 -0.00 -0.01 17 1 0.01 -0.02 0.00 0.00 -0.00 0.00 -0.01 0.02 -0.00 18 1 -0.16 0.44 -0.00 0.01 -0.03 -0.00 -0.02 0.07 0.00 19 1 0.15 -0.14 0.54 -0.01 0.01 -0.03 0.01 -0.01 0.03 20 1 0.00 0.01 0.02 0.01 0.02 0.05 -0.06 -0.15 -0.26 21 1 -0.00 0.00 -0.00 0.08 0.22 -0.32 -0.18 -0.45 0.67 49 50 51 A A A Frequencies -- 3022.5315 3028.0946 3038.8765 Red. masses -- 1.0354 1.0654 1.0992 Frc consts -- 5.5730 5.7556 5.9807 IR Inten -- 40.0318 13.9963 7.4405 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 14 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 0.02 0.06 -0.03 0.00 0.00 -0.00 4 6 0.00 -0.00 0.00 -0.02 -0.01 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 1 0.01 -0.01 0.00 0.02 -0.03 0.01 0.01 -0.02 0.01 7 1 -0.00 -0.00 0.01 0.01 0.02 -0.05 -0.00 -0.00 0.01 8 1 0.00 0.00 -0.01 0.00 0.01 -0.03 0.00 0.00 -0.00 9 1 -0.00 -0.00 0.00 0.24 0.11 -0.01 -0.01 -0.00 0.00 10 1 0.00 0.01 -0.01 -0.28 -0.49 0.67 -0.00 -0.00 0.01 11 1 -0.00 0.00 0.01 0.08 -0.22 -0.31 0.00 -0.00 -0.00 12 9 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 13 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.03 -0.07 0.04 14 6 -0.04 -0.03 -0.01 -0.00 -0.00 -0.00 -0.01 0.01 -0.01 15 1 0.13 -0.12 0.45 0.00 -0.00 0.01 0.05 -0.04 0.17 16 1 0.49 -0.06 -0.37 0.01 -0.00 -0.00 0.07 -0.00 -0.06 17 1 -0.19 0.58 -0.00 -0.00 0.01 -0.00 0.04 -0.13 -0.00 18 1 0.02 -0.05 -0.00 0.01 -0.01 -0.00 -0.25 0.71 0.02 19 1 0.01 -0.01 0.03 -0.00 0.00 -0.01 -0.14 0.13 -0.57 20 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.02 21 1 0.01 0.02 -0.02 0.00 -0.00 0.00 0.01 0.02 -0.02 52 53 54 A A A Frequencies -- 3053.2470 3058.1345 3075.7246 Red. masses -- 1.0919 1.1011 1.1018 Frc consts -- 5.9972 6.0670 6.1412 IR Inten -- 47.5332 48.4933 32.5333 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 2 14 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 3 6 -0.00 -0.02 0.00 0.00 -0.02 -0.01 -0.00 0.00 0.00 4 6 -0.05 -0.03 0.01 -0.05 -0.03 0.03 -0.00 -0.00 0.00 5 6 -0.03 0.05 -0.03 0.02 -0.04 0.05 -0.00 -0.00 0.00 6 1 0.38 -0.49 0.18 -0.32 0.41 -0.15 -0.00 0.00 -0.00 7 1 -0.06 -0.05 0.17 0.13 0.11 -0.39 0.00 0.00 -0.01 8 1 0.01 0.04 -0.12 0.04 0.11 -0.33 0.00 0.00 -0.01 9 1 0.62 0.26 -0.03 0.50 0.21 -0.02 0.01 0.00 -0.00 10 1 0.05 0.09 -0.13 0.03 0.05 -0.07 0.01 0.01 -0.01 11 1 -0.03 0.08 0.11 -0.04 0.13 0.17 0.01 -0.02 -0.02 12 9 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 13 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 14 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.06 -0.05 -0.04 15 1 -0.00 0.00 -0.01 0.00 -0.00 0.01 0.05 -0.04 0.11 16 1 -0.00 0.00 0.00 0.01 -0.00 -0.01 -0.58 0.05 0.44 17 1 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.18 0.62 -0.02 18 1 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.06 0.16 0.00 19 1 0.00 -0.00 0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.02 20 1 -0.02 -0.05 -0.07 0.03 0.09 0.14 -0.01 -0.02 -0.02 21 1 -0.03 -0.07 0.11 0.03 0.06 -0.09 0.00 0.01 -0.02 55 56 57 A A A Frequencies -- 3081.8225 3084.9395 3088.6958 Red. masses -- 1.0982 1.0949 1.1016 Frc consts -- 6.1452 6.1390 6.1918 IR Inten -- 18.4635 19.1036 28.3843 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.01 -0.03 -0.08 -0.00 -0.00 -0.00 2 14 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 3 6 0.02 -0.02 -0.08 0.00 -0.00 -0.01 0.00 -0.00 -0.00 4 6 0.01 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 5 6 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 0.00 -0.00 6 1 0.02 -0.02 0.01 0.03 -0.04 0.01 0.00 -0.00 0.00 7 1 -0.01 -0.01 0.03 -0.04 -0.04 0.13 -0.00 -0.00 0.01 8 1 -0.02 -0.05 0.15 -0.01 -0.01 0.04 -0.00 -0.00 0.01 9 1 -0.08 -0.04 0.00 -0.03 -0.01 0.00 -0.01 -0.00 0.00 10 1 -0.13 -0.25 0.31 -0.01 -0.03 0.03 -0.00 -0.01 0.01 11 1 -0.17 0.54 0.67 -0.01 0.04 0.05 -0.00 0.01 0.02 12 9 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 13 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.01 14 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.05 -0.08 15 1 -0.00 0.00 -0.02 -0.01 0.01 -0.04 0.24 -0.19 0.78 16 1 -0.01 0.00 0.01 -0.01 -0.00 0.01 -0.21 0.03 0.14 17 1 -0.01 0.03 -0.00 -0.02 0.05 -0.00 0.13 -0.39 -0.01 18 1 -0.01 0.01 0.00 -0.00 0.01 0.00 0.04 -0.11 -0.00 19 1 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.04 -0.03 0.15 20 1 -0.02 -0.05 -0.08 0.19 0.51 0.75 0.01 0.03 0.04 21 1 0.00 0.01 -0.01 -0.07 -0.19 0.24 -0.00 -0.01 0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 14 and mass 27.97693 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 9 and mass 18.99840 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Molecular mass: 132.07706 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 666.664217 1626.467117 1668.735014 X 0.999725 0.020721 -0.011020 Y -0.013702 0.896539 0.442753 Z 0.019055 -0.442481 0.896576 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12992 0.05325 0.05190 Rotational constants (GHZ): 2.70712 1.10961 1.08150 Zero-point vibrational energy 472802.0 (Joules/Mol) 113.00239 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 78.50 107.98 166.39 243.04 295.36 (Kelvin) 367.18 370.18 398.45 456.58 639.62 713.19 851.07 943.20 1014.73 1028.69 1037.62 1135.73 1222.08 1226.50 1244.69 1339.48 1372.70 1401.22 1411.98 1472.12 1477.09 1517.06 1589.74 1701.57 1763.20 1820.16 1836.32 1847.26 1852.65 1935.44 1943.68 2039.36 2085.92 2090.33 2093.79 2153.89 2164.42 2166.12 2171.36 4324.95 4325.99 4336.14 4342.77 4348.75 4356.75 4372.27 4392.94 4399.97 4425.28 4434.06 4438.54 4443.94 Zero-point correction= 0.180081 (Hartree/Particle) Thermal correction to Energy= 0.190020 Thermal correction to Enthalpy= 0.190964 Thermal correction to Gibbs Free Energy= 0.144810 Sum of electronic and zero-point Energies= -625.854777 Sum of electronic and thermal Energies= -625.844837 Sum of electronic and thermal Enthalpies= -625.843893 Sum of electronic and thermal Free Energies= -625.890047 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 119.240 36.730 97.140 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.547 Rotational 0.889 2.981 28.983 Vibrational 117.462 30.768 27.610 Vibration 1 0.596 1.976 4.645 Vibration 2 0.599 1.966 4.016 Vibration 3 0.608 1.936 3.172 Vibration 4 0.625 1.881 2.447 Vibration 5 0.640 1.832 2.085 Vibration 6 0.666 1.754 1.694 Vibration 7 0.667 1.750 1.680 Vibration 8 0.678 1.716 1.553 Vibration 9 0.704 1.640 1.324 Vibration 10 0.804 1.373 0.812 Vibration 11 0.851 1.260 0.669 Vibration 12 0.949 1.050 0.464 Q Log10(Q) Ln(Q) Total Bot 0.246666D-66 -66.607891 -153.370338 Total V=0 0.167279D+17 16.223440 37.355852 Vib (Bot) 0.858614D-80 -80.066202 -184.359243 Vib (Bot) 1 0.378693D+01 0.578287 1.331555 Vib (Bot) 2 0.274607D+01 0.438711 1.010170 Vib (Bot) 3 0.176883D+01 0.247685 0.570317 Vib (Bot) 4 0.119341D+01 0.076791 0.176818 Vib (Bot) 5 0.969322D+00 -0.013532 -0.031158 Vib (Bot) 6 0.762860D+00 -0.117555 -0.270680 Vib (Bot) 7 0.755917D+00 -0.121526 -0.279823 Vib (Bot) 8 0.695352D+00 -0.157795 -0.363337 Vib (Bot) 9 0.593315D+00 -0.226715 -0.522030 Vib (Bot) 10 0.387447D+00 -0.411788 -0.948177 Vib (Bot) 11 0.332831D+00 -0.477777 -1.100122 Vib (Bot) 12 0.254632D+00 -0.594088 -1.367937 Vib (V=0) 0.582277D+03 2.765130 6.366947 Vib (V=0) 1 0.431979D+01 0.635463 1.463207 Vib (V=0) 2 0.329122D+01 0.517356 1.191257 Vib (V=0) 3 0.233814D+01 0.368870 0.849355 Vib (V=0) 4 0.179392D+01 0.253804 0.584405 Vib (V=0) 5 0.159068D+01 0.201583 0.464162 Vib (V=0) 6 0.141212D+01 0.149870 0.345089 Vib (V=0) 7 0.140632D+01 0.148083 0.340974 Vib (V=0) 8 0.135645D+01 0.132405 0.304874 Vib (V=0) 9 0.127590D+01 0.105817 0.243653 Vib (V=0) 10 0.113255D+01 0.054056 0.124469 Vib (V=0) 11 0.110065D+01 0.041648 0.095898 Vib (V=0) 12 0.106110D+01 0.025758 0.059310 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.596616D+08 7.775695 17.904199 Rotational 0.481521D+06 5.682616 13.084706 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000206 -0.000000501 0.000000143 2 14 0.000000024 0.000000007 0.000000126 3 6 0.000000049 0.000000545 0.000000293 4 6 0.000000140 0.000000238 0.000000333 5 6 0.000000441 -0.000000193 0.000000375 6 1 0.000000421 -0.000000414 0.000000280 7 1 0.000000593 -0.000000147 0.000000661 8 1 -0.000000102 0.000000255 -0.000000011 9 1 0.000000179 0.000000484 0.000000499 10 1 0.000000157 0.000000760 0.000000581 11 1 -0.000000232 0.000000828 0.000000128 12 9 0.000000309 0.000000123 0.000000396 13 6 -0.000000350 0.000000067 -0.000000419 14 6 -0.000000377 -0.000000261 -0.000000566 15 1 -0.000000160 -0.000000311 -0.000000358 16 1 -0.000000569 -0.000000251 -0.000000832 17 1 -0.000000235 -0.000000625 -0.000000650 18 1 -0.000000487 0.000000410 -0.000000315 19 1 -0.000000502 0.000000187 -0.000000582 20 1 0.000000417 -0.000000701 0.000000158 21 1 0.000000078 -0.000000499 -0.000000241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000832 RMS 0.000000403 ********************************************************************** Second-order Perturbative Anharmonic Analysis ********************************************************************** ================================================== Reference System ================================================== NOTE: The system is set in Eckart orientation for the anharmonic treatment. Atom X Y Z ---------------------------------------------------------------- C -0.6853029333486 -1.1708758289736 -0.8120628079476 Si 0.2553414018715 0.2497075742866 -0.0042268152732 C -1.2075939411961 0.9524633568393 0.9585523272789 C -2.3088615612523 -0.1259850490629 0.7942566624475 C -2.1683435579860 -0.7811389080237 -0.5947547811774 H -2.8367556936019 -1.6406214430574 -0.6947896844160 H -2.4680585456706 -0.0593201829435 -1.3622126087908 H -2.1803023236371 -0.8960553872232 1.5632402900114 H -3.3099198921439 0.2900753726166 0.9354275616463 H -1.5182771372200 1.8903119140042 0.4865022377358 H -1.0008846870247 1.1784526606087 2.0063808962747 F 0.7320203448088 1.3174221868928 -1.1399596353063 C 1.7853404353252 -0.1987737863058 0.9809069853049 C 2.9123879251322 -0.8497264556429 0.1610653026209 H 3.2536709644928 -0.1879375537307 -0.6376406760016 H 3.7766440539386 -1.0841238438558 0.7875338745608 H 2.5837403553366 -1.7827271975708 -0.3039187158397 H 2.1538747181228 0.7122458695863 1.4656567875056 H 1.4759298357715 -0.8646741673723 1.7952910139059 H -0.4419384071882 -1.3290885039088 -1.8641316342704 H -0.4624978097964 -2.1070511305125 -0.2876742295444 ---------------------------------------------------------------- ================================================== Analysis of the Rotor Symmetry ================================================== Framework Group : C1 Rotor Type : Asymmetric Top Asymm. param. : Kappa = -0.965422 Inertia moments : X= 666.66422 , Y= 1626.46712 , Z= 1668.73501 Representation : IIIr Representation, Ix < Iy < Iz Axes Definition for the Symmetric-Top Representation ---------------------------------------------------- Axis Z automatically chosen to be collinear with X from Eckart orient. NOTE: In Vibro-rotational analysis, this will be referred to as the spectroscopic orientation. ================================================== Data Source Definition ================================================== Main data sources ----------------- Harmonic data taken from: current calculation Anharmonic data taken from: current calculation ================================================== Input Data Extraction and Preparation ================================================== Data for Harmonic Potential Energy Surface ------------------------------------------ Definition of the model system: Active modes -------------------------------------------- The 57 Active Modes are: 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 Data for Anharmonic Potential Energy Surface -------------------------------------------- WARNING: Unreliable CUBIC force constant i= 39,j= 15,k= 57 - Fjik = 1.29593254 cm^-1 while Fijk is NULL WARNING: Unreliable QUARTIC force constant i= 38,j= 38,k= 49,l= 49 - Fjjii = -0.47208323 while Fiijj is NULL WARNING: Unreliable QUARTIC force constant i= 36,j= 36,k= 49,l= 49 - Fjjii is NULL while Fiijj = 0.56644500 cm^-1 WARNING: Unreliable CUBIC force constant i= 34,j= 31,k= 37 - Fjik is NULL while Fijk = 0.34774971 cm^-1 WARNING: Unreliable QUARTIC force constant i= 32,j= 32,k= 56,l= 56 - Fjjii = -1.89817523 while Fiijj is NULL WARNING: Unreliable CUBIC force constant i= 31,j= 34,k= 37 - Fjik = 0.34775626 cm^-1 while MEAN(Fijk,Fjik) is NULL WARNING: Unreliable CUBIC force constant i= 30,j= 19,k= 40 - Fjik is NULL while Fijk = -0.29263328 cm^-1 WARNING: Unreliable CUBIC force constant i= 25,j= 27,k= 29 - Fjik is NULL while MEAN(Fijk,Fjik) = 0.24606031 cm^-1 WARNING: Unreliable CUBIC force constant i= 24,j= 24,k= 44 - Fjik is NULL while Fijk = -0.32069383 cm^-1 WARNING: Unreliable QUARTIC force constant i= 23,j= 23,k= 51,l= 51 - Fjjii is NULL while Fiijj = 0.48977737 cm^-1 WARNING: Unreliable QUARTIC force constant i= 22,j= 22,k= 51,l= 51 - Fjjii is NULL while Fiijj = 0.73081735 cm^-1 WARNING: Unreliable CUBIC force constant i= 22,j= 38,k= 54 - Fjik = 0.76539878 cm^-1 while MEAN(Fijk,Fjik) is NULL WARNING: Unreliable QUARTIC force constant i= 21,j= 21,k= 23,l= 23 - Fjjii is NULL while Fiijj = 0.30524780 cm^-1 WARNING: Unreliable CUBIC force constant i= 19,j= 30,k= 40 - Fjik = -0.29134043 cm^-1 while MEAN(Fijk,Fjik) is NULL WARNING: Unreliable QUARTIC force constant i= 19,j= 19,k= 21,l= 21 - Fjjii = 0.25925474 while Fiijj is NULL WARNING: Unreliable QUARTIC force constant i= 18,j= 18,k= 23,l= 23 - Fjjii is NULL while Fiijj = 0.49312449 cm^-1 WARNING: Unreliable QUARTIC force constant i= 17,j= 17,k= 51,l= 51 - Fjjii is NULL while Fiijj = 0.63531835 cm^-1 WARNING: Unreliable QUARTIC force constant i= 17,j= 17,k= 49,l= 49 - Fjjii = 0.27707343 while Fiijj is NULL WARNING: Unreliable QUARTIC force constant i= 17,j= 17,k= 27,l= 27 - Fjjii = 0.91325064 while Fiijj is NULL WARNING: Unreliable QUARTIC force constant i= 17,j= 17,k= 21,l= 21 - Fjjii = 0.33903210 while Fiijj is NULL WARNING: Unreliable CUBIC force constant i= 15,j= 39,k= 57 - Fjik = 1.29904970 cm^-1 while MEAN(Fijk,Fjik) is NULL WARNING: Unreliable QUARTIC force constant i= 14,j= 14,k= 23,l= 23 - Fjjii is NULL while Fiijj = 0.46708432 cm^-1 WARNING: Unreliable QUARTIC force constant i= 14,j= 14,k= 22,l= 22 - Fjjii is NULL while Fiijj = 0.48417755 cm^-1 WARNING: Unreliable QUARTIC force constant i= 14,j= 14,k= 17,l= 17 - Fjjii is NULL while Fiijj = 0.57388677 cm^-1 WARNING: Unreliable CUBIC force constant i= 14,j= 14,k= 23 - Fjik = -0.19843798 cm^-1 while Fijk is NULL WARNING: Unreliable CUBIC force constant i= 10,j= 4,k= 36 - Fjik is NULL while Fijk = -0.11532943 cm^-1 WARNING: Unreliable QUARTIC force constant i= 9,j= 9,k= 29,l= 29 - Fjjii is NULL while Fiijj = -0.17850513 cm^-1 WARNING: Unreliable QUARTIC force constant i= 9,j= 9,k= 22,l= 22 - Fjjii is NULL while Fiijj = -0.10463568 cm^-1 WARNING: Unreliable QUARTIC force constant i= 8,j= 8,k= 21,l= 21 - Fjjii = 0.07647577 while Fiijj is NULL WARNING: Unreliable CUBIC force constant i= 8,j= 8,k= 28 - Fjik and Fijk differ by 17.1% WARNING: Unreliable QUARTIC force constant i= 6,j= 6,k= 21,l= 21 - Fjjii = 0.11831300 while Fiijj is NULL WARNING: Unreliable CUBIC force constant i= 4,j= 22,k= 30 - Fjik is NULL while MEAN(Fijk,Fjik) = -0.15873426 cm^-1 WARNING: Unreliable CUBIC force constant i= 4,j= 10,k= 36 - Fjik = -0.11427293 cm^-1 while MEAN(Fijk,Fjik) is NULL WARNING: Unreliable CUBIC force constant i= 3,j= 7,k= 54 - Fjik = 0.27035684 cm^-1 while MEAN(Fijk,Fjik) is NULL WARNING: Unreliable CUBIC force constant i= 3,j= 5,k= 48 - Fjik = -0.16698758 cm^-1 while MEAN(Fijk,Fjik) is NULL WARNING: Unreliable CUBIC force constant i= 2,j= 22,k= 34 - Fjik is NULL while MEAN(Fijk,Fjik) = -0.16956188 cm^-1 Data for Electric Dipole ------------------------ Property available. WARNING: Unreliable ELECTRIC DIPOLE derivatives i= 15,j= 25 - Pji(Y) = 0.00370765 while Pij(Y) is NULL WARNING: Unreliable ELECTRIC DIPOLE derivatives i= 12,j= 48 - Pji(Y) = 0.00371105 while Pij(Y) is NULL WARNING: Unreliable ELECTRIC DIPOLE derivatives i= 5,j= 44 - Pji(Z) = -0.00371328 while Pij(Z) is NULL ================================================== Vibro-Rotational Analysis Based on Symmetry ================================================== Input/Output information ------------------------ Normal modes will be PRINTED in DESCENDING order (imag. freq. first) and sorted by irreducible representation The connection between this new numbering (A) and the one used before (H) is reported in the present equivalency table: ----+------+------+------+------+------+------+------+------+------+ (H) | 1| 2| 3| 4| 5| 6| 7| 8| 9| (A) | 57| 56| 55| 54| 53| 52| 51| 50| 49| ----+------+------+------+------+------+------+------+------+------+ ----+------+------+------+------+------+------+------+------+------+ (H) | 10| 11| 12| 13| 14| 15| 16| 17| 18| (A) | 48| 47| 46| 45| 44| 43| 42| 41| 40| ----+------+------+------+------+------+------+------+------+------+ ----+------+------+------+------+------+------+------+------+------+ (H) | 19| 20| 21| 22| 23| 24| 25| 26| 27| (A) | 39| 38| 37| 36| 35| 34| 33| 32| 31| ----+------+------+------+------+------+------+------+------+------+ ----+------+------+------+------+------+------+------+------+------+ (H) | 28| 29| 30| 31| 32| 33| 34| 35| 36| (A) | 30| 29| 28| 27| 26| 25| 24| 23| 22| ----+------+------+------+------+------+------+------+------+------+ ----+------+------+------+------+------+------+------+------+------+ (H) | 37| 38| 39| 40| 41| 42| 43| 44| 45| (A) | 21| 20| 19| 18| 17| 16| 15| 14| 13| ----+------+------+------+------+------+------+------+------+------+ ----+------+------+------+------+------+------+------+------+------+ (H) | 46| 47| 48| 49| 50| 51| 52| 53| 54| (A) | 12| 11| 10| 9| 8| 7| 6| 5| 4| ----+------+------+------+------+------+------+------+------+------+ ----+------+------+------+ (H) | 55| 56| 57| (A) | 3| 2| 1| ----+------+------+------+ Normal modes will be READ in ASCENDING order (imag. freq. first) TIP: To use the same numbering as in the whole output, use the option "Print=NMOrder=AscNoIrrep" in the "ReadAnharm section" TIP: To use the same numbering for reading and printing, use the option "DataSrc=NMOrder=Print" in the "ReadAnharm section" ================================================== Coriolis Couplings ================================================== Coriolis Couplings along the X axis ----------------------------------- 1 2 3 4 5 1 0.000000D+00 2 -0.154515D-02 0.000000D+00 3 -0.105237D-02 0.000000D+00 0.000000D+00 4 -0.343601D-01 0.192183D-02 0.000000D+00 0.000000D+00 5 0.000000D+00 -0.884959D-02 -0.761871D-02 0.000000D+00 0.000000D+00 6 0.000000D+00 0.754602D-02 -0.105416D-01 0.000000D+00 -0.378622D-02 7 0.000000D+00 -0.157406D-02 0.000000D+00 0.000000D+00 0.000000D+00 8 0.000000D+00 0.173137D-02 0.286822D-01 -0.103852D-02 0.751579D-02 9 -0.199101D-01 0.000000D+00 0.000000D+00 -0.674717D-02 0.000000D+00 10 0.000000D+00 0.228229D-01 -0.302234D-02 0.000000D+00 0.132563D-01 11 0.000000D+00 -0.122054D-01 0.000000D+00 0.000000D+00 0.121579D-01 12 -0.140851D-02 0.106412D-02 -0.373380D-02 0.257165D-02 0.000000D+00 13 0.117071D-02 0.380041D-02 -0.435838D-02 -0.246130D-02 0.000000D+00 14 -0.207441D+00 0.271685D-01 -0.202914D-01 -0.263867D+00 -0.168276D-01 15 -0.151969D+00 -0.150706D+00 0.171255D+00 0.860302D-01 0.189092D+00 16 -0.623867D+00 0.760267D-01 -0.519647D-02 0.529862D+00 -0.405473D-01 17 0.623555D-02 -0.617685D-01 -0.918062D-01 -0.680948D-02 0.469676D+00 18 -0.716136D-01 0.353297D+00 0.478501D+00 0.432142D-01 0.692868D-01 19 -0.713170D-01 0.236065D+00 -0.721417D+00 0.545279D-01 -0.347318D-01 20 -0.943231D-01 -0.655272D+00 -0.458785D-01 0.712179D-01 -0.458795D-01 21 -0.491646D+00 -0.179773D-02 0.174751D-01 -0.814442D-01 0.229502D-02 22 -0.700749D-02 -0.965079D-02 -0.755334D-01 0.000000D+00 -0.191979D-01 23 0.198947D-02 -0.820654D-01 -0.126861D+00 0.221550D-01 0.442992D+00 24 0.206081D-01 0.195246D+00 0.124742D+00 -0.189625D-01 -0.285766D-01 25 0.123003D-02 -0.119236D+00 0.770349D-01 -0.220707D-01 -0.112388D+00 26 -0.126647D+00 0.159417D-01 0.131527D-01 -0.532455D-01 -0.863779D-02 27 0.139995D+00 0.548959D-02 0.194838D-01 0.266680D+00 -0.236567D-01 28 0.492054D-02 0.803510D-01 -0.145963D+00 0.539467D-02 -0.387727D-01 29 -0.109100D-01 -0.160802D+00 0.892145D-01 0.384364D-02 0.299249D-01 30 -0.182472D-02 -0.160274D+00 -0.708291D-01 0.212976D-01 0.183871D-01 31 0.226334D-01 -0.591673D-01 0.397468D-01 0.355812D-01 0.161468D+00 32 0.932307D-01 -0.167593D-01 0.161766D-01 0.543923D-01 0.458852D-01 33 0.454182D-01 0.000000D+00 -0.964866D-02 0.269164D-01 0.179690D-02 34 0.222144D+00 0.136609D-01 -0.164254D-01 0.190824D+00 -0.427437D-01 35 -0.112774D+00 0.450677D-02 0.198070D-01 -0.127198D+00 0.689274D-01 36 0.403423D-01 -0.835210D-01 0.322852D-01 0.470722D-01 0.885287D-01 37 -0.450445D-01 -0.351517D-01 -0.499487D-01 -0.402353D-01 -0.373023D-01 38 -0.668385D-01 -0.248486D-02 -0.237379D-01 -0.771000D-01 -0.721704D-01 39 -0.200905D-01 -0.135498D+00 -0.665271D-01 -0.152471D-01 -0.145022D+00 40 -0.180425D-02 -0.627291D-01 0.920662D-02 -0.455392D-02 -0.757629D-01 41 0.485229D-01 -0.168719D+00 -0.194934D-01 0.736927D-01 -0.157081D+00 42 0.601846D-02 0.935541D-01 -0.621460D-01 -0.114444D-02 -0.328556D-01 43 0.145196D+00 0.181204D+00 -0.506883D-01 0.202832D+00 0.671443D-01 44 0.479288D-01 -0.650296D-01 0.141506D+00 0.657851D-01 0.541722D-01 45 -0.755004D-01 0.146805D+00 -0.767808D-02 -0.138452D+00 0.869973D-01 46 0.149778D-01 -0.103284D+00 0.104522D+00 0.336841D-01 0.322954D-01 47 -0.412149D-02 -0.102431D+00 -0.922021D-01 0.863558D-02 -0.145376D+00 48 0.231596D-01 0.545123D-01 -0.462170D-01 0.506826D-01 -0.155835D-01 49 0.797150D-02 -0.130622D-01 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0.472367D-02 0.985712D-02 0.632256D-01 57 0.484673D-02 0.204120D-01 -0.110744D-01 -0.857262D-02 -0.221039D-01 31 32 33 34 35 31 0.000000D+00 32 0.825054D-01 0.000000D+00 33 -0.248313D-01 -0.322934D-01 0.000000D+00 34 -0.140750D-02 -0.135724D+00 0.759380D-02 0.000000D+00 35 -0.286989D-01 0.114490D-01 -0.318323D-01 -0.182185D+00 0.000000D+00 36 -0.114592D-01 0.135220D+00 -0.258420D+00 0.235254D-01 0.191504D-01 37 0.156033D+00 0.469514D-01 -0.197083D-02 -0.602213D-01 0.731276D-01 38 0.114451D-01 -0.103083D+00 0.162950D+00 0.465328D-01 -0.381191D-01 39 -0.108106D-01 0.365599D-01 -0.102929D+00 0.224216D-01 -0.224563D-01 40 0.410097D-02 0.795855D-02 -0.425981D-01 -0.776356D-02 -0.108081D-01 41 0.837335D-01 0.158519D+00 0.813084D-02 0.577958D-02 -0.149018D-01 42 -0.232874D+00 -0.101467D-01 -0.103869D+00 -0.242850D-01 0.233416D-01 43 -0.165496D+00 0.185931D+00 0.104606D+00 -0.363598D-02 -0.281210D-01 44 0.110668D+00 0.152446D+00 -0.104626D+00 -0.106659D+00 0.112477D+00 45 -0.204475D-01 -0.985862D-01 -0.187296D+00 0.303556D-01 -0.118492D+00 46 0.154975D+00 0.310601D-01 0.881171D-01 -0.704291D-02 -0.293500D-01 47 -0.174649D-02 -0.147815D+00 0.336758D+00 -0.893737D-02 0.322297D-01 48 -0.133475D+00 0.224944D-01 0.688996D-01 -0.554578D-01 0.175932D-01 49 0.388721D-01 -0.326375D-01 0.118914D+00 -0.141260D+00 -0.830402D-01 50 -0.273892D+00 -0.987129D-01 0.538058D-01 0.372557D-01 -0.877426D-01 51 -0.616457D-01 0.137757D-01 0.651259D-01 0.242760D+00 0.391284D+00 52 0.159478D+00 -0.673637D-01 0.148206D+00 -0.104752D+00 -0.381194D-01 53 0.172084D-01 0.176786D-01 0.310756D-01 0.360661D-01 0.178987D+00 54 0.342918D-01 -0.270958D+00 -0.551830D-01 0.208532D-01 -0.105339D-01 55 0.171505D-01 -0.866816D-02 0.116656D+00 -0.552529D-01 0.251989D-01 56 0.203350D-01 -0.125638D+00 -0.304898D+00 0.248869D+00 0.292838D+00 57 0.198567D-01 -0.276028D+00 0.164933D+00 0.200502D+00 0.264355D+00 36 37 38 39 40 36 0.000000D+00 37 -0.848311D-01 0.000000D+00 38 -0.362715D-02 0.324368D+00 0.000000D+00 39 0.351007D-01 0.965088D-01 0.127377D+00 0.000000D+00 40 -0.551606D-01 0.124442D+00 -0.221790D+00 0.203588D+00 0.000000D+00 41 0.585089D-01 0.203951D+00 0.205364D+00 0.447386D-02 -0.459235D-01 42 -0.205215D+00 0.712391D-01 -0.271285D+00 0.885815D-01 -0.553715D-01 43 -0.315345D-01 -0.118978D+00 0.468164D-01 0.648920D-01 0.585640D-01 44 0.479028D-01 -0.594699D-01 -0.335964D-01 -0.977786D-02 -0.146762D+00 45 0.156303D-01 -0.150811D+00 0.563824D-01 0.241574D-01 -0.131456D+00 46 -0.243774D+00 -0.390067D-01 -0.231012D+00 0.121523D+00 0.120626D+00 47 -0.458009D-02 0.869491D-01 0.127464D-02 0.966821D-02 -0.276662D-01 48 0.172570D+00 0.439317D-01 -0.207985D-01 -0.220122D+00 -0.322566D-01 49 -0.564171D-01 0.316914D-01 -0.978930D-01 -0.221752D+00 0.168813D+00 50 -0.421642D+00 -0.854464D-01 -0.142329D+00 -0.701552D-02 0.154756D+00 51 -0.663501D-01 -0.829624D-01 -0.212400D-01 0.607893D-02 0.563579D-01 52 0.286768D+00 -0.108567D+00 0.176638D+00 -0.307510D-01 0.211826D+00 53 0.201417D+00 0.188059D-01 0.783655D-02 -0.104025D+00 0.390752D-01 54 0.344954D-01 -0.117361D-01 -0.810537D-01 -0.162640D+00 -0.593234D-01 55 -0.212068D-01 -0.456657D-02 -0.442997D-02 -0.198853D+00 0.123679D+00 56 -0.964925D-02 0.439330D-01 0.644741D-01 0.131503D+00 -0.416611D-01 57 0.915930D-02 -0.196691D-01 -0.673589D-02 -0.153371D+00 0.252654D+00 41 42 43 44 45 41 0.000000D+00 42 0.196740D+00 0.000000D+00 43 -0.150136D+00 -0.889896D-01 0.000000D+00 44 0.310989D+00 0.766306D-01 0.115150D+00 0.000000D+00 45 0.299974D-01 -0.756070D-01 0.139822D-02 -0.136630D+00 0.000000D+00 46 -0.113245D-01 0.346192D-01 -0.128799D+00 -0.579804D-01 -0.868271D-01 47 0.383192D-01 0.337784D-01 0.127916D-01 0.160221D-01 -0.262988D-01 48 0.203952D+00 0.142037D+00 -0.129748D-01 0.279653D+00 0.292817D+00 49 0.261109D+00 -0.221592D+00 0.582837D-01 -0.231148D+00 -0.526683D-01 50 -0.112687D+00 -0.365834D-01 0.794161D-01 0.414161D-01 0.814772D-01 51 -0.543380D-01 0.143332D+00 -0.127281D+00 0.000000D+00 -0.133448D+00 52 -0.190988D+00 0.392773D-01 0.886117D-01 0.985183D-01 -0.516717D-01 53 0.202904D+00 -0.441903D-01 -0.570225D-01 -0.100820D+00 -0.391426D-01 54 0.431222D-01 0.207270D+00 -0.189630D+00 0.746686D-02 -0.186213D+00 55 0.173129D+00 -0.845324D-01 0.510400D-01 0.534449D-02 0.170929D+00 56 -0.844980D-01 -0.166711D+00 0.415221D-01 0.120063D+00 -0.802352D-01 57 0.752099D-01 -0.137425D+00 0.127216D+00 -0.138433D+00 0.880378D-01 46 47 48 49 50 46 0.000000D+00 47 0.269464D+00 0.000000D+00 48 -0.437622D-01 0.291032D+00 0.000000D+00 49 0.357045D-01 -0.108976D+00 -0.210195D-01 0.000000D+00 50 0.791007D-02 0.155316D+00 -0.335093D-01 -0.209125D+00 0.000000D+00 51 -0.299009D-01 0.126727D-01 0.961662D-01 0.189909D+00 0.882186D-01 52 -0.366009D-01 -0.619001D-01 0.684470D-01 -0.168430D+00 -0.118342D+00 53 -0.158911D-01 -0.141289D+00 -0.140808D-01 0.313216D-01 0.125116D+00 54 -0.232234D-01 -0.161069D-01 0.475166D-01 0.150875D+00 0.168850D+00 55 0.326373D-01 0.212895D+00 0.207513D-01 -0.150047D+00 0.397687D-01 56 -0.230027D+00 0.282619D-01 -0.166650D+00 -0.171760D+00 -0.245458D-01 57 -0.397737D-01 -0.560246D-01 -0.285314D+00 -0.134121D+00 -0.215990D-01 51 52 53 54 55 51 0.000000D+00 52 -0.253108D+00 0.000000D+00 53 0.172856D-01 0.155490D+00 0.000000D+00 54 0.377583D-01 0.228368D+00 0.185412D+00 0.000000D+00 55 0.100263D-01 -0.605037D-01 0.380098D-01 0.123187D-01 0.000000D+00 56 -0.920789D-01 -0.457563D-01 -0.164265D+00 -0.578836D-01 0.307669D+00 57 0.374553D-01 -0.267953D+00 0.248965D+00 0.261913D+00 0.246622D+00 56 57 56 0.000000D+00 57 -0.317507D-01 0.000000D+00 1543 Coriolis couplings larger than .100D-02 along the X axis 1531 Coriolis couplings larger than .100D-02 along the Y axis 1534 Coriolis couplings larger than .100D-02 along the Z axis ================================================== Printing Energy derivatives and Coriolis Couplings ================================================== ........................................................ : Reference Energy (a.u.): -0.626035D+03 : : (cm-1): -0.285242D-02 : :......................................................: ........................................................ : CORIOLIS COUPLINGS : :......................................................: Ax I J Zeta(I,J) x 2 1 -0.00155 x 3 1 -0.00105 x 4 1 -0.03436 x 4 2 0.00192 x 5 2 -0.00885 x 5 3 -0.00762 x 6 2 0.00755 x 6 3 -0.01054 x 6 5 -0.00379 x 7 2 -0.00157 x 8 2 0.00173 x 8 3 0.02868 x 8 4 -0.00104 x 8 5 0.00752 x 8 6 0.00335 x 9 1 -0.01991 x 9 4 -0.00675 x 9 7 -0.00546 x 10 2 0.02282 x 10 3 -0.00302 x 10 5 0.01326 x 10 6 -0.00751 x 10 7 0.00270 x 11 2 -0.01221 x 11 5 0.01216 x 11 6 -0.00842 x 11 7 -0.00240 x 11 8 0.00187 x 11 10 0.00377 x 12 1 -0.00141 x 12 2 0.00106 x 12 3 -0.00373 x 12 4 0.00257 x 12 6 0.01121 x 12 7 0.02212 x 12 8 0.00291 x 12 9 -0.00247 x 13 1 0.00117 x 13 2 0.00380 x 13 3 -0.00436 x 13 4 -0.00246 x 13 6 0.01266 x 13 7 -0.01893 x 13 8 0.00388 x 13 9 0.00225 x 13 10 -0.00210 x 13 11 -0.00111 x 14 1 -0.20744 x 14 2 0.02717 x 14 3 -0.02029 x 14 4 -0.26387 x 14 5 -0.01683 x 14 6 0.03881 x 14 7 0.02073 x 14 8 -0.00162 x 14 9 0.07186 x 14 10 0.00676 x 14 11 0.00380 x 14 12 -0.01151 x 14 13 -0.01000 x 15 1 -0.15197 x 15 2 -0.15071 x 15 3 0.17126 x 15 4 0.08603 x 15 5 0.18909 x 15 6 -0.41518 x 15 7 -0.04834 x 15 8 0.01218 x 15 9 0.00290 x 15 10 -0.02111 x 15 11 -0.08443 x 15 12 0.12807 x 15 13 0.14403 x 15 14 -0.04616 x 16 1 -0.62387 x 16 2 0.07603 x 16 3 -0.00520 x 16 4 0.52986 x 16 5 -0.04055 x 16 6 0.08428 x 16 7 -0.15107 x 16 9 0.00240 x 16 10 0.00265 x 16 11 0.01814 x 16 12 -0.02365 x 16 13 -0.03441 x 16 14 -0.22250 x 16 15 -0.02258 x 17 1 0.00624 x 17 2 -0.06177 x 17 3 -0.09181 x 17 4 -0.00681 x 17 5 0.46968 x 17 6 -0.07634 x 17 7 0.00218 x 17 8 0.06418 x 17 9 -0.00573 x 17 10 0.05767 x 17 11 -0.11650 x 17 12 -0.00848 x 17 13 0.00227 x 17 14 0.00555 x 17 15 0.00250 x 18 1 -0.07161 x 18 2 0.35330 x 18 3 0.47850 x 18 4 0.04321 x 18 5 0.06929 x 18 6 0.01222 x 18 7 0.63474 x 18 8 0.18021 x 18 9 -0.04528 x 18 10 0.14899 x 18 11 -0.10991 x 18 12 -0.10380 x 18 13 0.04958 x 18 14 0.00129 x 18 15 -0.00263 x 18 16 -0.00284 x 18 17 0.00313 x 19 1 -0.07132 x 19 2 0.23607 x 19 3 -0.72142 x 19 4 0.05453 x 19 5 -0.03473 x 19 6 -0.04015 x 19 7 0.37726 x 19 8 -0.25308 x 19 9 -0.02512 x 19 10 0.14919 x 19 11 -0.06377 x 19 12 0.02652 x 19 13 0.12195 x 19 15 0.01759 x 19 16 -0.00989 x 19 17 -0.02057 x 19 18 0.00132 x 20 1 -0.09432 x 20 2 -0.65527 x 20 3 -0.04588 x 20 4 0.07122 x 20 5 -0.04588 x 20 6 0.00753 x 20 7 0.49465 x 20 8 -0.04288 x 20 9 -0.00952 x 20 10 -0.26477 x 20 11 0.19321 x 20 12 -0.04475 x 20 13 0.00974 x 20 14 0.00106 x 20 15 -0.01082 x 20 16 0.01166 x 20 17 0.00891 x 20 18 -0.00129 x 20 19 -0.00196 x 21 1 -0.49165 x 21 2 -0.00180 x 21 3 0.01748 x 21 4 -0.08144 x 21 5 0.00230 x 21 6 -0.00229 x 21 7 -0.03236 x 21 8 0.00585 x 21 9 0.04523 x 21 10 -0.00237 x 21 12 0.01901 x 21 13 -0.01710 x 21 14 0.22768 x 21 15 -0.03668 x 21 16 -0.29813 x 21 17 0.00562 x 21 18 0.00289 x 21 19 0.00118 x 21 20 0.01151 x 22 1 -0.00701 x 22 2 -0.00965 x 22 3 -0.07553 x 22 5 -0.01920 x 22 6 0.19727 x 22 7 0.00244 x 22 8 0.09557 x 22 9 0.01050 x 22 10 0.04516 x 22 11 0.17531 x 22 12 -0.50349 x 22 13 -0.57187 x 22 14 0.00140 x 22 15 0.03437 x 22 16 -0.01111 x 22 17 -0.16404 x 22 18 -0.00735 x 22 20 0.00685 x 22 21 0.00101 x 23 1 0.00199 x 23 2 -0.08207 x 23 3 -0.12686 x 23 4 0.02216 x 23 5 0.44299 x 23 6 -0.13296 x 23 8 0.09234 x 23 9 -0.00504 x 23 10 0.05862 x 23 11 -0.19015 x 23 12 -0.10695 x 23 13 -0.11656 x 23 14 -0.01244 x 23 15 0.11049 x 23 16 -0.03250 x 23 17 -0.36185 x 23 18 0.01111 x 23 19 0.04915 x 23 20 -0.01654 x 23 21 0.00144 x 23 22 -0.02593 x 24 1 0.02061 x 24 2 0.19525 x 24 3 0.12474 x 24 4 -0.01896 x 24 5 -0.02858 x 24 6 -0.06275 x 24 7 -0.00123 x 24 8 -0.10011 x 24 9 -0.02300 x 24 10 0.15136 x 24 11 0.22529 x 24 12 0.09890 x 24 13 0.06579 x 24 14 -0.00752 x 24 15 -0.10264 x 24 16 0.01927 x 24 17 -0.25719 x 24 18 0.04372 x 24 19 -0.06260 x 24 20 0.06150 x 24 21 -0.01007 x 24 22 0.04149 x 24 23 -0.13331 x 25 1 0.00123 x 25 2 -0.11924 x 25 3 0.07703 x 25 4 -0.02207 x 25 5 -0.11239 x 25 6 0.12175 x 25 7 0.00418 x 25 8 0.10263 x 25 9 -0.03640 x 25 10 -0.15655 x 25 11 -0.00766 x 25 12 0.19989 x 25 13 0.11525 x 25 14 -0.05995 x 25 15 0.34399 x 25 16 -0.06119 x 25 17 -0.13195 x 25 18 0.06917 x 25 19 0.00883 x 25 20 -0.02255 x 25 21 -0.01713 x 25 22 0.05083 x 25 23 -0.01707 x 25 24 -0.01222 x 26 1 -0.12665 x 26 2 0.01594 x 26 3 0.01315 x 26 4 -0.05325 x 26 5 -0.00864 x 26 6 0.00941 x 26 7 -0.13170 x 26 8 0.01472 x 26 9 0.10936 x 26 10 -0.01040 x 26 11 0.01476 x 26 12 -0.05853 x 26 13 0.12923 x 26 14 0.12826 x 26 15 0.07632 x 26 16 0.02057 x 26 17 -0.07009 x 26 18 -0.17927 x 26 19 -0.11940 x 26 20 -0.14220 x 26 21 0.03569 x 26 22 0.02015 x 26 23 -0.01881 x 26 24 0.01520 x 26 25 0.02080 x 27 1 0.13999 x 27 2 0.00549 x 27 3 0.01948 x 27 4 0.26668 x 27 5 -0.02366 x 27 6 0.01499 x 27 7 0.13128 x 27 8 0.00459 x 27 9 0.20185 x 27 10 -0.03555 x 27 11 0.03499 x 27 12 -0.23043 x 27 13 0.25943 x 27 14 0.07323 x 27 15 0.02148 x 27 16 -0.14527 x 27 17 -0.02173 x 27 18 0.02608 x 27 19 0.01491 x 27 20 0.00857 x 27 21 0.11585 x 27 22 0.00885 x 27 23 -0.01074 x 27 24 -0.01159 x 27 25 -0.01840 x 27 26 0.08463 x 28 1 0.00492 x 28 2 0.08035 x 28 3 -0.14596 x 28 4 0.00539 x 28 5 -0.03877 x 28 6 0.09345 x 28 7 -0.00272 x 28 8 0.16505 x 28 9 -0.00709 x 28 10 -0.10724 x 28 11 -0.15387 x 28 12 0.15366 x 28 13 0.16955 x 28 14 -0.01178 x 28 15 0.03814 x 28 16 -0.01268 x 28 17 0.02582 x 28 18 -0.07245 x 28 19 0.08632 x 28 20 0.04216 x 28 22 0.16271 x 28 23 0.00638 x 28 24 -0.01790 x 28 25 0.30360 x 28 26 0.04723 x 28 27 0.05613 x 29 1 -0.01091 x 29 2 -0.16080 x 29 3 0.08921 x 29 4 0.00384 x 29 5 0.02992 x 29 6 0.01163 x 29 7 -0.00299 x 29 8 -0.17628 x 29 9 0.00737 x 29 10 -0.05625 x 29 11 0.21862 x 29 12 0.04172 x 29 13 0.02201 x 29 14 0.00220 x 29 15 -0.01654 x 29 16 0.00551 x 29 17 -0.09822 x 29 18 -0.08691 x 29 19 0.07961 x 29 20 0.04325 x 29 21 0.00371 x 29 22 -0.03671 x 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0.11891 z 49 34 -0.14126 z 49 35 -0.08304 z 49 36 -0.05642 z 49 37 0.03169 z 49 38 -0.09789 z 49 39 -0.22175 z 49 40 0.16881 z 49 41 0.26111 z 49 42 -0.22159 z 49 43 0.05828 z 49 44 -0.23115 z 49 45 -0.05267 z 49 46 0.03570 z 49 47 -0.10898 z 49 48 -0.02102 z 50 1 0.01811 z 50 2 0.03510 z 50 3 -0.01346 z 50 4 -0.01070 z 50 5 0.04543 z 50 6 -0.01767 z 50 7 0.01975 z 50 8 -0.05803 z 50 9 0.02356 z 50 10 0.02000 z 50 11 0.20575 z 50 12 0.03211 z 50 13 0.01611 z 50 14 0.00426 z 50 15 -0.01203 z 50 16 -0.02035 z 50 17 0.02342 z 50 18 -0.01071 z 50 19 -0.02210 z 50 20 0.02583 z 50 21 -0.01200 z 50 22 -0.00865 z 50 23 0.01168 z 50 24 0.06319 z 50 25 -0.00151 z 50 26 0.00629 z 50 27 -0.01190 z 50 28 -0.08996 z 50 29 0.04939 z 50 30 -0.02494 z 50 31 -0.27389 z 50 32 -0.09871 z 50 33 0.05381 z 50 34 0.03726 z 50 35 -0.08774 z 50 36 -0.42164 z 50 37 -0.08545 z 50 38 -0.14233 z 50 39 -0.00702 z 50 40 0.15476 z 50 41 -0.11269 z 50 42 -0.03658 z 50 43 0.07942 z 50 44 0.04142 z 50 45 0.08148 z 50 46 0.00791 z 50 47 0.15532 z 50 48 -0.03351 z 50 49 -0.20913 z 51 1 0.02751 z 51 2 0.01629 z 51 3 -0.02528 z 51 4 0.07141 z 51 5 0.00615 z 51 6 -0.00635 z 51 7 -0.02644 z 51 8 -0.00557 z 51 9 -0.33908 z 51 10 0.00335 z 51 11 0.04007 z 51 12 -0.02842 z 51 13 0.00830 z 51 14 0.03273 z 51 15 0.03390 z 51 16 0.19538 z 51 17 -0.00657 z 51 18 0.00407 z 51 19 -0.01099 z 51 20 -0.00259 z 51 21 0.10175 z 51 22 -0.02151 z 51 23 -0.00695 z 51 24 0.01794 z 51 25 0.00311 z 51 26 -0.08739 z 51 27 0.00276 z 51 28 -0.06460 z 51 29 0.02219 z 51 30 -0.04345 z 51 31 -0.06165 z 51 32 0.01378 z 51 33 0.06513 z 51 34 0.24276 z 51 35 0.39128 z 51 36 -0.06635 z 51 37 -0.08296 z 51 38 -0.02124 z 51 39 0.00608 z 51 40 0.05636 z 51 41 -0.05434 z 51 42 0.14333 z 51 43 -0.12728 z 51 45 -0.13345 z 51 46 -0.02990 z 51 47 0.01267 z 51 48 0.09617 z 51 49 0.18991 z 51 50 0.08822 z 52 1 -0.00286 z 52 2 0.03166 z 52 3 -0.04333 z 52 4 -0.00989 z 52 5 -0.04459 z 52 6 -0.04826 z 52 7 0.01984 z 52 8 0.04648 z 52 9 0.05662 z 52 11 -0.11649 z 52 12 -0.06447 z 52 13 -0.06207 z 52 14 -0.00670 z 52 15 -0.02448 z 52 16 -0.03131 z 52 17 -0.00641 z 52 18 0.01531 z 52 19 -0.03295 z 52 20 0.01714 z 52 21 -0.01098 z 52 22 -0.02761 z 52 23 0.00730 z 52 24 -0.05277 z 52 25 -0.04300 z 52 26 -0.00687 z 52 27 -0.00806 z 52 28 -0.13980 z 52 29 -0.06805 z 52 30 -0.09220 z 52 31 0.15948 z 52 32 -0.06736 z 52 33 0.14821 z 52 34 -0.10475 z 52 35 -0.03812 z 52 36 0.28677 z 52 37 -0.10857 z 52 38 0.17664 z 52 39 -0.03075 z 52 40 0.21183 z 52 41 -0.19099 z 52 42 0.03928 z 52 43 0.08861 z 52 44 0.09852 z 52 45 -0.05167 z 52 46 -0.03660 z 52 47 -0.06190 z 52 48 0.06845 z 52 49 -0.16843 z 52 50 -0.11834 z 52 51 -0.25311 z 53 1 0.06651 z 53 2 0.01805 z 53 3 0.02719 z 53 4 0.03234 z 53 5 -0.02581 z 53 6 -0.01669 z 53 7 0.02627 z 53 8 0.02576 z 53 9 -0.18315 z 53 10 -0.01275 z 53 11 -0.11815 z 53 12 -0.01880 z 53 13 -0.03147 z 53 14 0.02526 z 53 15 0.01688 z 53 16 0.07027 z 53 17 -0.04266 z 53 18 -0.02121 z 53 19 -0.02019 z 53 20 -0.00411 z 53 21 0.04964 z 53 22 0.01334 z 53 23 0.01978 z 53 24 -0.11574 z 53 25 -0.02258 z 53 26 -0.07950 z 53 27 -0.09016 z 53 28 0.01042 z 53 29 -0.15309 z 53 30 -0.01387 z 53 31 0.01721 z 53 32 0.01768 z 53 33 0.03108 z 53 34 0.03607 z 53 35 0.17899 z 53 36 0.20142 z 53 37 0.01881 z 53 38 0.00784 z 53 39 -0.10402 z 53 40 0.03908 z 53 41 0.20290 z 53 42 -0.04419 z 53 43 -0.05702 z 53 44 -0.10082 z 53 45 -0.03914 z 53 46 -0.01589 z 53 47 -0.14129 z 53 48 -0.01408 z 53 49 0.03132 z 53 50 0.12512 z 53 51 0.01729 z 53 52 0.15549 z 54 1 -0.03065 z 54 2 0.01490 z 54 3 -0.00867 z 54 4 -0.12344 z 54 5 -0.00343 z 54 6 -0.01845 z 54 7 0.03567 z 54 8 0.01810 z 54 9 0.32521 z 54 10 0.00841 z 54 11 -0.01369 z 54 12 -0.05004 z 54 13 0.00373 z 54 14 0.00541 z 54 15 -0.04654 z 54 16 -0.16522 z 54 17 -0.01132 z 54 18 0.06459 z 54 19 0.03233 z 54 20 0.06136 z 54 21 -0.15012 z 54 22 -0.00863 z 54 23 0.00417 z 54 24 -0.06496 z 54 25 -0.04392 z 54 26 0.14936 z 54 27 0.05227 z 54 28 -0.04538 z 54 29 -0.03576 z 54 30 -0.02104 z 54 31 0.03429 z 54 32 -0.27096 z 54 33 -0.05518 z 54 34 0.02085 z 54 35 -0.01053 z 54 36 0.03450 z 54 37 -0.01174 z 54 38 -0.08105 z 54 39 -0.16264 z 54 40 -0.05932 z 54 41 0.04312 z 54 42 0.20727 z 54 43 -0.18963 z 54 44 0.00747 z 54 45 -0.18621 z 54 46 -0.02322 z 54 47 -0.01611 z 54 48 0.04752 z 54 49 0.15087 z 54 50 0.16885 z 54 51 0.03776 z 54 52 0.22837 z 54 53 0.18541 z 55 1 0.06466 z 55 2 -0.01668 z 55 3 -0.01756 z 55 4 0.01986 z 55 5 0.00111 z 55 6 -0.04422 z 55 7 0.07141 z 55 8 0.00996 z 55 9 -0.07263 z 55 10 0.00310 z 55 11 0.04333 z 55 12 -0.01226 z 55 13 -0.02171 z 55 14 0.00837 z 55 15 -0.00449 z 55 16 -0.00381 z 55 17 0.04462 z 55 18 0.00531 z 55 19 -0.02275 z 55 20 0.00919 z 55 21 0.02673 z 55 22 0.02260 z 55 23 -0.00644 z 55 24 0.10703 z 55 25 0.01497 z 55 26 -0.01407 z 55 27 -0.08189 z 55 28 -0.03252 z 55 29 0.09539 z 55 30 -0.01101 z 55 31 0.01715 z 55 32 -0.00867 z 55 33 0.11666 z 55 34 -0.05525 z 55 35 0.02520 z 55 36 -0.02121 z 55 37 -0.00457 z 55 38 -0.00443 z 55 39 -0.19885 z 55 40 0.12368 z 55 41 0.17313 z 55 42 -0.08453 z 55 43 0.05104 z 55 44 0.00534 z 55 45 0.17093 z 55 46 0.03264 z 55 47 0.21289 z 55 48 0.02075 z 55 49 -0.15005 z 55 50 0.03977 z 55 51 0.01003 z 55 52 -0.06050 z 55 53 0.03801 z 55 54 0.01232 z 56 1 -0.00620 z 56 3 -0.00956 z 56 4 -0.06346 z 56 5 0.00828 z 56 6 0.04363 z 56 7 0.03754 z 56 8 -0.03774 z 56 9 -0.00104 z 56 10 0.01913 z 56 11 -0.04077 z 56 12 0.09310 z 56 13 0.05117 z 56 14 0.03914 z 56 15 0.04976 z 56 16 0.01449 z 56 17 0.00218 z 56 18 -0.00415 z 56 19 -0.02481 z 56 20 0.00575 z 56 21 -0.07031 z 56 22 -0.00270 z 56 23 -0.00189 z 56 24 0.01078 z 56 25 -0.00584 z 56 26 0.05328 z 56 27 0.01155 z 56 28 0.00472 z 56 29 0.00986 z 56 30 0.06323 z 56 31 0.02034 z 56 32 -0.12564 z 56 33 -0.30490 z 56 34 0.24887 z 56 35 0.29284 z 56 36 -0.00965 z 56 37 0.04393 z 56 38 0.06447 z 56 39 0.13150 z 56 40 -0.04166 z 56 41 -0.08450 z 56 42 -0.16671 z 56 43 0.04152 z 56 44 0.12006 z 56 45 -0.08024 z 56 46 -0.23003 z 56 47 0.02826 z 56 48 -0.16665 z 56 49 -0.17176 z 56 50 -0.02455 z 56 51 -0.09208 z 56 52 -0.04576 z 56 53 -0.16426 z 56 54 -0.05788 z 56 55 0.30767 z 57 1 -0.02159 z 57 2 -0.00819 z 57 3 0.02056 z 57 4 -0.02994 z 57 5 -0.00682 z 57 6 -0.08286 z 57 7 0.00591 z 57 8 0.04068 z 57 9 -0.06999 z 57 10 -0.01839 z 57 11 0.04508 z 57 12 -0.01661 z 57 13 -0.13847 z 57 14 0.04072 z 57 15 -0.01848 z 57 16 0.08029 z 57 17 -0.00507 z 57 18 -0.04878 z 57 19 -0.03165 z 57 20 -0.03451 z 57 21 -0.03539 z 57 22 0.04389 z 57 24 -0.01438 z 57 25 -0.01581 z 57 26 0.00485 z 57 27 0.02041 z 57 28 -0.01107 z 57 29 -0.00857 z 57 30 -0.02210 z 57 31 0.01986 z 57 32 -0.27603 z 57 33 0.16493 z 57 34 0.20050 z 57 35 0.26435 z 57 36 0.00916 z 57 37 -0.01967 z 57 38 -0.00674 z 57 39 -0.15337 z 57 40 0.25265 z 57 41 0.07521 z 57 42 -0.13742 z 57 43 0.12722 z 57 44 -0.13843 z 57 45 0.08804 z 57 46 -0.03977 z 57 47 -0.05602 z 57 48 -0.28531 z 57 49 -0.13412 z 57 50 -0.02160 z 57 51 0.03746 z 57 52 -0.26795 z 57 53 0.24896 z 57 54 0.26191 z 57 55 0.24662 z 57 56 -0.03175 Num. of Coriolis couplings larger than 0.100D-02: 4608 over 4959 ........................................................ : QUADRATIC FORCE CONSTANTS IN NORMAL MODES : : : : FI = Frequency [cm-1] : : k = Force Const.[ attoJ * amu(-1) * ang(-2) ] : : K = Force Const.[ Hartrees * amu(-1) * bohr(-2) ] : :......................................................: I J FI(I,J) k(I,J) K(I,J) 1 1 3088.69577 5.62083 0.36103 2 2 3084.93946 5.60717 0.36015 3 3 3081.82253 5.59584 0.35942 4 4 3075.72462 5.57372 0.35800 5 5 3058.13451 5.51015 0.35392 6 6 3053.24703 5.49255 0.35279 7 7 3038.87653 5.44097 0.34948 8 8 3028.09458 5.40243 0.34700 9 9 3022.53151 5.38260 0.34573 10 10 3018.37435 5.36780 0.34478 11 11 3013.76882 5.35143 0.34373 12 12 3006.71531 5.32641 0.34212 13 13 3005.98907 5.32384 0.34195 14 14 1509.17060 1.34192 0.08619 15 15 1505.53202 1.33546 0.08578 16 16 1504.34958 1.33336 0.08564 17 17 1497.03177 1.32042 0.08481 18 18 1455.25709 1.24776 0.08014 19 19 1452.85234 1.24364 0.07988 20 20 1449.78692 1.23839 0.07954 21 21 1417.42832 1.18373 0.07603 22 22 1350.92598 1.07526 0.06906 23 23 1345.19972 1.06616 0.06848 24 24 1287.65546 0.97690 0.06275 25 25 1283.91121 0.97123 0.06238 26 26 1276.30466 0.95975 0.06165 27 27 1265.07774 0.94294 0.06057 28 28 1225.48254 0.88484 0.05683 29 29 1182.64982 0.82407 0.05293 30 30 1104.92494 0.71931 0.04620 31 31 1054.40846 0.65504 0.04207 32 32 1026.62738 0.62098 0.03989 33 33 1023.17619 0.61681 0.03962 34 34 981.37290 0.56744 0.03645 35 35 973.89958 0.55883 0.03589 36 36 954.07609 0.53631 0.03445 37 37 930.98813 0.51067 0.03280 38 38 865.10005 0.44094 0.02832 39 39 852.46040 0.42815 0.02750 40 40 849.38835 0.42507 0.02730 41 41 789.37439 0.36713 0.02358 42 42 721.17993 0.30643 0.01968 43 43 714.97437 0.30118 0.01935 44 44 705.27146 0.29306 0.01882 45 45 655.56012 0.25321 0.01626 46 46 591.52126 0.20615 0.01324 47 47 495.68930 0.14477 0.00930 48 48 444.55706 0.11644 0.00748 49 49 317.33660 0.05933 0.00381 50 50 276.93967 0.04519 0.00290 51 51 257.28914 0.03900 0.00251 52 52 255.20525 0.03837 0.00246 53 53 205.28522 0.02483 0.00159 54 54 168.92399 0.01681 0.00108 55 55 115.64708 0.00788 0.00051 56 56 75.05147 0.00332 0.00021 57 57 54.56330 0.00175 0.00011 Num. of 2nd derivatives larger than 0.371D-04: 57 over 1653 ........................................................ : CUBIC FORCE CONSTANTS IN NORMAL MODES : : : : FI = Reduced values [cm-1] (default input) : : k = Cubic Force Const.[AttoJ*amu(-3/2)*Ang(-3)] : : K = Cubic Force Const.[Hartree*amu(-3/2)*Bohr(-3)] : :......................................................: I J K FI(I,J,K) k(I,J,K) K(I,J,K) 1 1 1 1009.79786 17.58871 0.59783 2 1 1 -36.48344 -0.63508 -0.02159 2 2 1 71.08286 1.23662 0.04203 2 2 2 1500.62014 26.09022 0.88679 3 1 1 -16.42903 -0.28584 -0.00972 3 2 1 -10.03490 -0.17449 -0.00593 3 2 2 -167.01500 -2.90230 -0.09865 3 3 1 -28.86340 -0.50163 -0.01705 3 3 2 -65.54695 -1.13847 -0.03870 3 3 3 -1190.66050 -20.66980 -0.70255 4 1 1 300.54795 5.22396 0.17756 4 2 1 -43.01533 -0.74721 -0.02540 4 2 2 -40.46692 -0.70252 -0.02388 4 3 1 -23.79563 -0.41314 -0.01404 4 3 2 9.23300 0.16021 0.00545 4 3 3 35.31423 0.61245 0.02082 4 4 1 -604.67016 -10.48795 -0.35648 4 4 2 34.51645 0.59832 0.02034 4 4 3 7.10045 0.12302 0.00418 4 4 4 -243.96727 -4.22269 -0.14353 5 1 1 10.50524 0.18207 0.00619 5 2 1 13.23965 0.22933 0.00779 5 2 2 280.05845 4.84798 0.16478 5 3 1 -10.38294 -0.17975 -0.00611 5 3 2 -58.75732 -1.01661 -0.03455 5 3 3 -349.45182 -6.04311 -0.20540 5 4 1 11.59300 0.20050 0.00681 5 4 2 -8.32236 -0.14385 -0.00489 5 4 3 12.03129 0.20785 0.00706 5 5 1 1.81485 0.03130 0.00106 5 5 2 64.28018 1.10788 0.03766 5 5 3 -66.39094 -1.14368 -0.03887 5 5 4 -4.17417 -0.07184 -0.00244 5 5 5 -97.26646 -1.66911 -0.05673 6 1 1 -12.68432 -0.21966 -0.00747 6 2 1 -8.80988 -0.15248 -0.00518 6 2 2 -168.19002 -2.90914 -0.09888 6 3 1 -6.30381 -0.10905 -0.00371 6 3 2 -7.18841 -0.12427 -0.00422 6 3 3 -271.73098 -4.69531 -0.15959 6 4 1 0.68426 0.01182 0.00040 6 4 2 6.29838 0.10878 0.00370 6 4 3 8.51902 0.14706 0.00500 6 4 4 -9.64033 -0.16625 -0.00565 6 5 1 3.81613 0.06576 0.00224 6 5 2 14.40950 0.24815 0.00843 6 5 3 28.80519 0.49582 0.01685 6 5 4 -6.35221 -0.10923 -0.00371 6 5 5 -686.82164 -11.77656 -0.40028 6 6 1 0.35830 0.00617 0.00021 6 6 2 -5.35557 -0.09216 -0.00313 6 6 3 44.39061 0.76347 0.02595 6 6 4 -4.93033 -0.08471 -0.00288 6 6 5 -69.15018 -1.18473 -0.04027 6 6 6 -1124.42270 -19.24906 -0.65426 7 1 1 234.74565 4.05570 0.13785 7 2 1 -2.25344 -0.03891 -0.00132 7 2 2 36.81431 0.63527 0.02159 7 3 1 2.74116 0.04731 0.00161 7 3 2 -3.09892 -0.05345 -0.00182 7 3 3 7.04096 0.12138 0.00413 7 4 1 180.43166 3.11077 0.10573 7 4 2 -13.57897 -0.23397 -0.00795 7 4 3 -7.84812 -0.13516 -0.00459 7 4 4 -54.74089 -0.94179 -0.03201 7 5 1 0.71362 0.01227 0.00042 7 5 2 2.60212 0.04471 0.00152 7 5 3 -1.46980 -0.02524 -0.00086 7 5 4 -1.11464 -0.01912 -0.00065 7 5 5 0.20953 0.00358 0.00012 7 6 1 -1.29161 -0.02219 -0.00075 7 6 2 -1.62608 -0.02792 -0.00095 7 6 3 -2.48628 -0.04266 -0.00145 7 6 4 0.99969 0.01714 0.00058 7 6 5 21.58841 0.36900 0.01254 7 6 6 -6.78667 -0.11591 -0.00394 7 7 1 56.08248 0.96109 0.03267 7 7 2 -8.61975 -0.14763 -0.00502 7 7 3 -19.04029 -0.32593 -0.01108 7 7 4 -149.17881 -2.55112 -0.08671 7 7 5 -2.78874 -0.04755 -0.00162 7 7 6 -7.61658 -0.12977 -0.00441 7 7 7 -394.96842 -6.71381 -0.22820 8 1 1 16.28957 0.28094 0.00955 8 2 1 0.91172 0.01571 0.00053 8 2 2 3.51088 0.06048 0.00206 8 3 1 23.91619 0.41201 0.01400 8 3 2 75.97518 1.30804 0.04446 8 3 3 893.32885 15.37236 0.52250 8 4 1 -3.53326 -0.06081 -0.00207 8 4 2 -1.36173 -0.02342 -0.00080 8 4 3 -28.65748 -0.49265 -0.01674 8 4 4 20.23702 0.34755 0.01181 8 5 1 3.75376 0.06442 0.00219 8 5 2 19.75890 0.33887 0.01152 8 5 3 102.15422 1.75110 0.05952 8 5 4 -5.45976 -0.09350 -0.00318 8 5 5 -142.59936 -2.43498 -0.08276 8 6 1 -0.08530 -0.00146 -0.00005 8 6 2 -0.80473 -0.01379 -0.00047 8 6 3 -1.93484 -0.03314 -0.00113 8 6 4 -1.15530 -0.01977 -0.00067 8 6 5 -113.58039 -1.93791 -0.06587 8 6 6 -211.82482 -3.61127 -0.12274 8 7 1 -1.29156 -0.02209 -0.00075 8 7 2 -0.09090 -0.00155 -0.00005 8 7 3 4.14758 0.07087 0.00241 8 7 4 0.88750 0.01515 0.00051 8 7 5 3.70478 0.06306 0.00214 8 7 6 0.11457 0.00195 0.00007 8 7 7 24.98982 0.42403 0.01441 8 8 1 14.62320 0.24971 0.00849 8 8 2 57.08976 0.97429 0.03312 8 8 3 408.38296 6.96591 0.23677 8 8 4 -18.49177 -0.31511 -0.01071 8 8 5 -267.66506 -4.54806 -0.15459 8 8 6 -374.01476 -6.35003 -0.21583 8 8 7 14.64087 0.24799 0.00843 8 8 8 1363.60967 23.05585 0.78365 9 1 1 949.34219 16.35763 0.55598 9 2 1 -54.50178 -0.93852 -0.03190 9 2 2 11.99692 0.20646 0.00702 9 3 1 -23.65522 -0.40714 -0.01384 9 3 2 1.09056 0.01876 0.00064 9 3 3 -13.30854 -0.22880 -0.00778 9 4 1 2.83791 0.04880 0.00166 9 4 2 44.89263 0.77143 0.02622 9 4 3 34.88266 0.59911 0.02036 9 4 4 1161.94779 19.93685 0.67764 9 5 1 9.16771 0.15718 0.00534 9 5 2 -3.25422 -0.05576 -0.00190 9 5 3 -2.35561 -0.04034 -0.00137 9 5 4 -15.11221 -0.25855 -0.00879 9 5 5 -3.01019 -0.05135 -0.00175 9 6 1 -1.07780 -0.01846 -0.00063 9 6 2 1.76953 0.03030 0.00103 9 6 3 -0.30875 -0.00528 -0.00018 9 6 4 -1.43252 -0.02449 -0.00083 9 6 5 8.50417 0.14497 0.00493 9 6 6 -9.23126 -0.15723 -0.00534 9 7 1 183.93785 3.14367 0.10685 9 7 2 -17.15019 -0.29293 -0.00996 9 7 3 -8.34336 -0.14244 -0.00484 9 7 4 -160.10470 -2.73059 -0.09281 9 7 5 5.25562 0.08938 0.00304 9 7 6 -0.87030 -0.01479 -0.00050 9 7 7 101.50103 1.72070 0.05849 9 8 1 -3.16203 -0.05395 -0.00183 9 8 2 -0.74342 -0.01268 -0.00043 9 8 3 -7.66637 -0.13065 -0.00444 9 8 4 3.30549 0.05628 0.00191 9 8 5 4.65081 0.07895 0.00268 9 8 6 4.65337 0.07893 0.00268 9 8 7 -1.95513 -0.03309 -0.00112 9 8 8 -24.73885 -0.41790 -0.01420 9 9 1 -127.76245 -2.17770 -0.07402 9 9 2 13.64275 0.23240 0.00790 9 9 3 3.91218 0.06661 0.00226 9 9 4 -10.08087 -0.17147 -0.00583 9 9 5 2.73878 0.04645 0.00158 9 9 6 -10.10560 -0.17126 -0.00582 9 9 7 42.12448 0.71219 0.02421 9 9 8 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-0.00647 -0.00022 57 52 42 9.38888 0.00302 0.00010 57 52 43 3.70810 0.00119 0.00004 57 52 48 -7.67533 -0.00194 -0.00007 57 52 52 -11.11588 -0.00213 -0.00007 57 53 1 45.68210 0.02726 0.00093 57 53 2 -7.10967 -0.00424 -0.00014 57 53 3 -20.17177 -0.01203 -0.00041 57 53 4 48.90075 0.02912 0.00099 57 53 5 33.89528 0.02013 0.00068 57 53 6 13.74169 0.00815 0.00028 57 53 7 24.48267 0.01449 0.00049 57 53 9 50.99245 0.03011 0.00102 57 53 10 27.29092 0.01610 0.00055 57 53 11 104.79871 0.06178 0.00210 57 53 12 39.34385 0.02317 0.00079 57 53 13 37.16971 0.02189 0.00074 57 53 14 33.01088 0.01377 0.00047 57 53 15 10.51822 0.00438 0.00015 57 53 16 25.06819 0.01044 0.00035 57 53 17 4.42801 0.00184 0.00006 57 53 19 -3.12916 -0.00128 -0.00004 57 53 20 -10.06942 -0.00412 -0.00014 57 53 21 -8.44277 -0.00341 -0.00012 57 53 22 -3.75424 -0.00148 -0.00005 57 53 24 7.54603 0.00291 0.00010 57 53 25 6.94057 0.00267 0.00009 57 53 26 -14.35989 -0.00551 -0.00019 57 53 27 3.58032 0.00137 0.00005 57 53 29 19.32478 0.00714 0.00024 57 53 32 16.24539 0.00559 0.00019 57 53 33 12.33177 0.00424 0.00014 57 53 34 18.54732 0.00624 0.00021 57 53 35 10.81837 0.00363 0.00012 57 53 36 -26.48890 -0.00879 -0.00030 57 53 38 5.03542 0.00159 0.00005 57 53 41 -5.28263 -0.00159 -0.00005 57 53 42 -4.81702 -0.00139 -0.00005 57 53 43 6.54441 0.00188 0.00006 57 53 44 4.31756 0.00123 0.00004 57 53 46 4.96441 0.00130 0.00004 57 53 47 11.86028 0.00284 0.00010 57 54 1 -55.34532 -0.02996 -0.00102 57 54 2 -35.71677 -0.01933 -0.00066 57 54 3 9.84867 0.00533 0.00018 57 54 4 -199.39413 -0.10773 -0.00366 57 54 5 13.47729 0.00726 0.00025 57 54 6 33.74765 0.01817 0.00062 57 54 7 40.37029 0.02168 0.00074 57 54 8 -28.24953 -0.01514 -0.00051 57 54 9 -177.64299 -0.09514 -0.00323 57 54 10 47.54256 0.02544 0.00086 57 54 11 -9.09523 -0.00486 -0.00017 57 54 12 134.86432 0.07204 0.00245 57 54 13 -52.47140 -0.02803 -0.00095 57 54 14 -25.29141 -0.00957 -0.00033 57 54 15 -16.66039 -0.00630 -0.00021 57 54 16 -73.09355 -0.02762 -0.00094 57 54 17 4.22946 0.00159 0.00005 57 54 18 19.77285 0.00735 0.00025 57 54 19 12.16467 0.00452 0.00015 57 54 20 11.99438 0.00445 0.00015 57 54 21 21.36914 0.00784 0.00027 57 54 22 4.04142 0.00145 0.00005 57 54 24 -5.27998 -0.00185 -0.00006 57 54 25 -10.03873 -0.00350 -0.00012 57 54 26 62.40761 0.02172 0.00074 57 54 27 -4.77821 -0.00166 -0.00006 57 54 28 -7.97993 -0.00272 -0.00009 57 54 29 7.67740 0.00257 0.00009 57 54 30 7.43987 0.00241 0.00008 57 54 31 11.32930 0.00358 0.00012 57 54 32 -55.31890 -0.01727 -0.00059 57 54 33 -41.63929 -0.01298 -0.00044 57 54 34 -15.91763 -0.00486 -0.00017 57 54 35 -14.25327 -0.00433 -0.00015 57 54 36 -6.12072 -0.00184 -0.00006 57 54 37 5.41635 0.00161 0.00005 57 54 38 5.76780 0.00165 0.00006 57 54 40 -22.20518 -0.00630 -0.00021 57 54 41 -4.43200 -0.00121 -0.00004 57 54 42 6.65340 0.00174 0.00006 57 54 47 6.47693 0.00140 0.00005 57 55 1 77.93110 0.03491 0.00119 57 55 2 26.71410 0.01196 0.00041 57 55 3 19.55658 0.00875 0.00030 57 55 4 25.44675 0.01138 0.00039 57 55 5 -5.48859 -0.00245 -0.00008 57 55 6 27.95394 0.01245 0.00042 57 55 7 73.69373 0.03274 0.00111 57 55 8 -62.79320 -0.02785 -0.00095 57 55 9 82.41318 0.03652 0.00124 57 55 10 -38.27935 -0.01695 -0.00058 57 55 11 -36.07552 -0.01596 -0.00054 57 55 12 -65.46795 -0.02894 -0.00098 57 55 13 72.66985 0.03211 0.00109 57 55 14 44.94595 0.01407 0.00048 57 55 15 7.23989 0.00226 0.00008 57 55 17 -5.71037 -0.00178 -0.00006 57 55 18 -11.88687 -0.00366 -0.00012 57 55 22 -4.27177 -0.00127 -0.00004 57 55 26 -17.95970 -0.00517 -0.00018 57 55 27 14.33076 0.00411 0.00014 57 55 28 9.47540 0.00267 0.00009 57 55 29 -16.78274 -0.00465 -0.00016 57 55 31 -12.85382 -0.00336 -0.00011 57 55 32 44.78005 0.01156 0.00039 57 55 33 -5.60926 -0.00145 -0.00005 57 55 34 -24.18936 -0.00611 -0.00021 57 55 35 -15.61370 -0.00393 -0.00013 57 55 36 -5.23434 -0.00130 -0.00004 57 55 38 -21.93092 -0.00520 -0.00018 57 55 39 18.56133 0.00437 0.00015 57 55 42 5.98080 0.00129 0.00004 57 55 45 -9.90805 -0.00204 -0.00007 57 55 47 -13.74758 -0.00247 -0.00008 57 56 1 -85.67556 -0.03092 -0.00105 57 56 2 54.46475 0.01964 0.00067 57 56 3 -38.43601 -0.01386 -0.00047 57 56 4 -187.61290 -0.06756 -0.00230 57 56 5 -21.20567 -0.00761 -0.00026 57 56 6 -103.72679 -0.03722 -0.00126 57 56 7 58.87228 0.02107 0.00072 57 56 8 73.97304 0.02643 0.00090 57 56 9 -262.69429 -0.09378 -0.00319 57 56 10 -63.46773 -0.02264 -0.00077 57 56 11 63.20454 0.02253 0.00077 57 56 12 128.30904 0.04568 0.00155 57 56 13 -364.96762 -0.12993 -0.00442 57 56 14 4.48289 0.00113 0.00004 57 56 19 11.78554 0.00292 0.00010 57 56 20 -4.88344 -0.00121 -0.00004 57 56 21 -6.50247 -0.00159 -0.00005 57 56 22 -10.31124 -0.00246 -0.00008 57 56 24 -10.04791 -0.00234 -0.00008 57 56 25 17.34961 0.00404 0.00014 57 56 26 59.17387 0.01373 0.00047 57 56 27 6.00301 0.00139 0.00005 57 56 28 20.73334 0.00471 0.00016 57 56 30 -16.13033 -0.00348 -0.00012 57 56 31 16.70083 0.00352 0.00012 57 56 32 -140.25011 -0.02918 -0.00099 57 56 34 67.69576 0.01377 0.00047 57 56 35 80.91254 0.01640 0.00056 57 56 37 11.67296 0.00231 0.00008 57 56 39 -30.56674 -0.00579 -0.00020 57 56 40 62.20277 0.01177 0.00040 57 56 42 -10.20513 -0.00178 -0.00006 57 56 48 -15.02330 -0.00206 -0.00007 57 57 1 -110.86183 -0.03411 -0.00116 57 57 2 -38.26622 -0.01177 -0.00040 57 57 3 14.48228 0.00445 0.00015 57 57 4 -126.98988 -0.03899 -0.00133 57 57 5 24.48026 0.00750 0.00025 57 57 6 149.20634 0.04565 0.00155 57 57 7 -26.02665 -0.00794 -0.00027 57 57 8 -101.38793 -0.03089 -0.00105 57 57 9 -252.72747 -0.07693 -0.00261 57 57 10 95.04628 0.02891 0.00098 57 57 11 -103.51867 -0.03146 -0.00107 57 57 12 367.19690 0.11148 0.00379 57 57 13 -22.24989 -0.00675 -0.00023 57 57 14 -8.32794 -0.00179 -0.00006 57 57 15 18.76455 0.00403 0.00014 57 57 16 32.18965 0.00691 0.00023 57 57 18 -10.93669 -0.00231 -0.00008 57 57 19 -19.62455 -0.00414 -0.00014 57 57 20 -8.12667 -0.00171 -0.00006 57 57 21 -17.17425 -0.00358 -0.00012 57 57 25 -22.61652 -0.00449 -0.00015 57 57 26 33.34683 0.00660 0.00022 57 57 27 -6.33493 -0.00125 -0.00004 57 57 28 -21.20435 -0.00411 -0.00014 57 57 30 23.85932 0.00439 0.00015 57 57 31 14.75638 0.00265 0.00009 57 57 32 -63.70423 -0.01130 -0.00038 57 57 33 -132.66236 -0.02349 -0.00080 57 57 34 104.95619 0.01820 0.00062 57 57 35 102.69695 0.01774 0.00060 57 57 38 24.55368 0.00400 0.00014 57 57 39 45.79715 0.00740 0.00025 57 57 40 -66.10770 -0.01067 -0.00036 57 57 41 7.27257 0.00113 0.00004 57 57 42 -12.92209 -0.00192 -0.00007 57 57 46 19.97418 0.00269 0.00009 57 57 49 -21.92093 -0.00216 -0.00007 Num. of 3rd derivatives larger than 0.371D-04: 27179 over 32509 ........................................................ : : : QUARTIC FORCE CONSTANTS IN NORMAL MODES : : : : FI = Reduced values [cm-1] (default input) : : k = Quartic Force Const.[AttoJ*amu(-2)*Ang(-4)] : : K = Quartic Force Const.[Hartree*amu(-2)*Bohr(-4)] : :......................................................: I J K L FI(I,J,K,L) k(I,J,K,L) K(I,J,K,L) 1 1 1 1 623.81446 103.99906 1.87057 2 1 1 1 -31.80018 -5.29833 -0.09530 2 2 1 1 3.95192 0.65804 0.01184 2 2 2 1 41.05081 6.83129 0.12287 2 2 2 2 841.86760 140.01056 2.51828 3 1 1 1 -13.42571 -2.23577 -0.04021 3 2 1 1 0.69330 0.11538 0.00208 3 2 2 1 -4.25815 -0.70824 -0.01274 3 2 2 2 -88.14147 -14.65136 -0.26352 3 3 1 1 0.91292 0.15186 0.00273 3 3 2 1 1.84437 0.30661 0.00551 3 3 2 2 13.68202 2.27315 0.04089 3 3 3 1 18.40887 3.05879 0.05502 3 3 3 2 53.62082 8.90414 0.16015 3 3 3 3 719.32119 119.38831 2.14736 4 1 1 1 46.71819 7.77224 0.13979 4 2 1 1 3.42340 0.56918 0.01024 4 2 2 1 -2.00790 -0.33364 -0.00600 4 2 2 2 -26.17535 -4.34670 -0.07818 4 3 1 1 3.14196 0.52213 0.00939 4 3 2 2 2.65714 0.44102 0.00793 4 3 3 1 -0.77705 -0.12899 -0.00232 4 3 3 2 -1.95546 -0.32440 -0.00583 4 3 3 3 -22.09750 -3.66397 -0.06590 4 4 1 1 141.28340 23.45511 0.42187 4 4 2 1 -9.93226 -1.64790 -0.02964 4 4 2 2 2.34257 0.38843 0.00699 4 4 3 1 -3.97509 -0.65919 -0.01186 4 4 3 2 0.84725 0.14041 0.00253 4 4 3 3 1.28841 0.21342 0.00384 4 4 4 1 -11.69265 -1.93707 -0.03484 4 4 4 2 21.02967 3.48177 0.06262 4 4 4 3 16.05502 2.65680 0.04779 4 4 4 4 534.96722 88.43940 1.59070 5 1 1 1 6.64645 1.10257 0.01983 5 2 1 1 -0.09329 -0.01547 -0.00028 5 2 2 1 6.62870 1.09828 0.01975 5 2 2 2 139.38261 23.07972 0.41512 5 3 1 1 -0.13922 -0.02307 -0.00041 5 3 2 2 -15.00046 -2.48260 -0.04465 5 3 3 1 3.92061 0.64893 0.01167 5 3 3 2 12.27067 2.02979 0.03651 5 3 3 3 156.28593 25.83945 0.46476 5 4 1 1 -1.04302 -0.17266 -0.00311 5 4 2 2 -4.10542 -0.67878 -0.01221 5 4 3 3 -4.63702 -0.76590 -0.01378 5 4 4 1 0.81892 0.13528 0.00243 5 4 4 2 -0.22634 -0.03737 -0.00067 5 4 4 3 -0.12544 -0.02070 -0.00037 5 4 4 4 -7.46216 -1.23009 -0.02212 5 5 1 1 0.26950 0.04449 0.00080 5 5 2 1 1.99919 0.32980 0.00593 5 5 2 2 33.19040 5.47192 0.09842 5 5 3 1 1.47933 0.24391 0.00439 5 5 3 2 4.15192 0.68416 0.01231 5 5 3 3 49.94969 8.22661 0.14797 5 5 4 1 -0.15279 -0.02517 -0.00045 5 5 4 2 -1.62517 -0.26753 -0.00481 5 5 4 3 -1.90867 -0.31404 -0.00565 5 5 4 4 0.30801 0.05063 0.00091 5 5 5 1 -3.25809 -0.53513 -0.00963 5 5 5 2 -27.21798 -4.46774 -0.08036 5 5 5 3 -25.08093 -4.11487 -0.07401 5 5 5 4 4.17483 0.68426 0.01231 5 5 5 5 266.11957 43.49243 0.78227 6 1 1 1 -3.95258 -0.65516 -0.01178 6 2 1 1 0.01820 0.00302 0.00005 6 2 2 1 -3.17676 -0.52592 -0.00946 6 2 2 2 -69.10126 -11.43301 -0.20564 6 3 1 1 0.12160 0.02013 0.00036 6 3 2 2 8.20442 1.35676 0.02440 6 3 3 1 2.07615 0.34337 0.00618 6 3 3 2 4.92918 0.81472 0.01465 6 3 3 3 88.50723 14.62160 0.26299 6 4 1 1 -1.14414 -0.18925 -0.00340 6 4 2 2 1.91464 0.31631 0.00569 6 4 3 3 -2.47807 -0.40898 -0.00736 6 4 4 1 1.68934 0.27884 0.00502 6 4 4 2 -0.15584 -0.02571 -0.00046 6 4 4 3 0.02742 0.00452 0.00008 6 4 4 4 0.14953 0.02463 0.00044 6 5 1 1 -0.05860 -0.00967 -0.00017 6 5 2 2 -17.41903 -2.86948 -0.05161 6 5 3 3 33.04356 5.43785 0.09781 6 5 4 4 0.05118 0.00841 0.00015 6 5 5 1 0.34678 0.05691 0.00102 6 5 5 2 8.22567 1.34914 0.02427 6 5 5 3 -11.06693 -1.81423 -0.03263 6 5 5 4 0.76315 0.12498 0.00225 6 5 5 5 1.25179 0.20442 0.00368 6 6 1 1 0.14403 0.02374 0.00043 6 6 2 1 0.88240 0.14533 0.00261 6 6 2 2 12.23496 2.01389 0.03622 6 6 3 1 0.94022 0.15478 0.00278 6 6 3 2 3.67925 0.60530 0.01089 6 6 3 3 27.18748 4.47056 0.08041 6 6 4 1 -0.08136 -0.01338 -0.00024 6 6 4 2 -0.80050 -0.13157 -0.00237 6 6 4 3 -1.28389 -0.21091 -0.00379 6 6 4 4 0.17380 0.02852 0.00051 6 6 5 1 -3.36322 -0.55151 -0.00992 6 6 5 2 -26.12218 -4.28101 -0.07700 6 6 5 3 -32.73756 -5.36246 -0.09645 6 6 5 4 4.47036 0.73153 0.01316 6 6 5 5 308.03996 50.26310 0.90405 6 6 6 2 7.21854 1.18206 0.02126 6 6 6 3 -22.66377 -3.70939 -0.06672 6 6 6 4 1.78529 0.29191 0.00525 6 6 6 5 21.13453 3.44578 0.06198 6 6 6 6 431.76489 70.33879 1.26514 7 1 1 1 133.48063 22.07299 0.39701 7 2 1 1 -7.57388 -1.25169 -0.02251 7 2 2 1 1.18572 0.19584 0.00352 7 2 2 2 14.93735 2.46561 0.04435 7 3 1 1 -3.37194 -0.55698 -0.01002 7 3 2 2 -1.65373 -0.27283 -0.00491 7 3 3 1 0.04471 0.00738 0.00013 7 3 3 2 0.12678 0.02091 0.00038 7 3 3 3 -1.05417 -0.17374 -0.00312 7 4 1 1 -2.79781 -0.46169 -0.00830 7 4 2 2 -0.70593 -0.11635 -0.00209 7 4 3 3 -0.04943 -0.00814 -0.00015 7 4 4 1 13.54429 2.23034 0.04012 7 4 4 2 -4.23237 -0.69652 -0.01253 7 4 4 3 -2.67871 -0.44061 -0.00793 7 4 4 4 -83.23651 -13.67777 -0.24601 7 5 1 1 2.05500 0.33814 0.00608 7 5 2 2 2.99275 0.49184 0.00885 7 5 3 3 -0.62954 -0.10336 -0.00186 7 5 4 4 1.57734 0.25845 0.00465 7 5 5 1 0.09911 0.01623 0.00029 7 5 5 2 1.34683 0.22038 0.00396 7 5 5 3 0.54011 0.08833 0.00159 7 5 5 4 -0.12147 -0.01985 -0.00036 7 5 5 5 -7.59112 -1.23672 -0.02224 7 6 1 1 -0.95907 -0.15768 -0.00284 7 6 2 2 -1.81336 -0.29778 -0.00536 7 6 3 3 -0.63124 -0.10355 -0.00186 7 6 4 4 0.14464 0.02368 0.00043 7 6 5 5 3.03181 0.49354 0.00888 7 6 6 1 0.10205 0.01668 0.00030 7 6 6 2 0.86146 0.14073 0.00253 7 6 6 3 0.93965 0.15343 0.00276 7 6 6 4 -0.12614 -0.02058 -0.00037 7 6 6 5 -9.54668 -1.55283 -0.02793 7 6 6 6 3.45080 0.56085 0.01009 7 7 1 1 53.68922 8.80641 0.15840 7 7 2 1 -2.28357 -0.37434 -0.00673 7 7 2 2 0.56166 0.09201 0.00166 7 7 3 1 -1.45678 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57 57 52 41 -18.49616 -0.00792 -0.00014 57 57 52 42 -13.74554 -0.00562 -0.00010 57 57 52 45 13.70591 0.00535 0.00010 57 57 52 50 -32.33986 -0.00820 -0.00015 57 57 52 52 63.94068 0.01556 0.00028 57 57 53 14 -5.56789 -0.00296 -0.00005 57 57 53 19 6.21473 0.00324 0.00006 57 57 53 21 -8.45297 -0.00435 -0.00008 57 57 53 27 11.39681 0.00554 0.00010 57 57 53 28 -21.20567 -0.01014 -0.00018 57 57 53 34 13.64739 0.00584 0.00011 57 57 53 35 -12.56755 -0.00536 -0.00010 57 57 53 36 5.51865 0.00233 0.00004 57 57 53 37 17.27972 0.00720 0.00013 57 57 53 38 -11.76808 -0.00473 -0.00009 57 57 53 43 15.51227 0.00567 0.00010 57 57 53 44 -8.54521 -0.00310 -0.00006 57 57 53 45 -7.79822 -0.00273 -0.00005 57 57 53 46 -16.04059 -0.00533 -0.00010 57 57 53 47 12.65281 0.00385 0.00007 57 57 53 50 -33.18048 -0.00754 -0.00014 57 57 53 51 31.00442 0.00679 0.00012 57 57 53 52 17.03784 0.00372 0.00007 57 57 53 53 56.27102 0.01101 0.00020 57 57 54 7 -3.11009 -0.00212 -0.00004 57 57 54 14 6.64937 0.00320 0.00006 57 57 54 16 -5.19348 -0.00250 -0.00004 57 57 54 21 -5.69442 -0.00266 -0.00005 57 57 54 23 -6.29740 -0.00286 -0.00005 57 57 54 24 10.45637 0.00465 0.00008 57 57 54 25 6.59456 0.00293 0.00005 57 57 54 26 12.03912 0.00533 0.00010 57 57 54 27 -55.15720 -0.02431 -0.00044 57 57 54 28 -6.77488 -0.00294 -0.00005 57 57 54 31 -10.48362 -0.00422 -0.00008 57 57 54 32 -5.21575 -0.00207 -0.00004 57 57 54 34 -44.85634 -0.01741 -0.00031 57 57 54 35 36.96690 0.01430 0.00026 57 57 54 37 12.70284 0.00480 0.00009 57 57 54 41 -12.03440 -0.00419 -0.00008 57 57 54 51 -66.57497 -0.01323 -0.00024 57 57 54 52 28.52543 0.00565 0.00010 57 57 54 53 -54.80064 -0.00973 -0.00018 57 57 54 54 234.81970 0.03782 0.00068 57 57 55 16 -5.33137 -0.00212 -0.00004 57 57 55 18 8.23360 0.00322 0.00006 57 57 55 20 9.22092 0.00360 0.00006 57 57 55 21 -18.10388 -0.00699 -0.00013 57 57 55 22 -9.53036 -0.00359 -0.00006 57 57 55 26 16.08211 0.00589 0.00011 57 57 55 27 36.82081 0.01343 0.00024 57 57 55 34 15.87804 0.00510 0.00009 57 57 55 35 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56 47 -15.45295 -0.00284 -0.00005 57 57 56 49 -15.74604 -0.00232 -0.00004 57 57 56 52 -60.70149 -0.00801 -0.00014 57 57 56 53 -43.11260 -0.00510 -0.00009 57 57 56 54 160.44457 0.01723 0.00031 57 57 56 55 -102.54989 -0.00911 -0.00016 57 57 56 56 428.05793 0.03063 0.00055 57 57 57 14 -23.91703 -0.00654 -0.00012 57 57 57 16 12.17717 0.00333 0.00006 57 57 57 18 -13.66899 -0.00367 -0.00007 57 57 57 21 15.02474 0.00398 0.00007 57 57 57 23 -23.48814 -0.00607 -0.00011 57 57 57 24 53.84103 0.01361 0.00024 57 57 57 25 26.12668 0.00659 0.00012 57 57 57 26 8.75201 0.00220 0.00004 57 57 57 27 -106.16109 -0.02659 -0.00048 57 57 57 28 -15.97224 -0.00394 -0.00007 57 57 57 34 -37.75262 -0.00833 -0.00015 57 57 57 35 30.75726 0.00676 0.00012 57 57 57 36 13.75048 0.00299 0.00005 57 57 57 37 12.02314 0.00258 0.00005 57 57 57 38 -21.59530 -0.00447 -0.00008 57 57 57 41 -15.52161 -0.00307 -0.00006 57 57 57 42 -14.15770 -0.00268 -0.00005 57 57 57 44 -30.77924 -0.00576 -0.00010 57 57 57 47 28.50983 0.00447 0.00008 57 57 57 48 20.24500 0.00301 0.00005 57 57 57 51 68.99837 0.00780 0.00014 57 57 57 52 42.37293 0.00477 0.00009 57 57 57 54 153.14172 0.01402 0.00025 57 57 57 55 -70.02537 -0.00530 -0.00010 57 57 57 56 149.63899 0.00913 0.00016 57 57 57 57 430.52409 0.02240 0.00040 Num. of 4th derivatives larger than 0.371D-04: 70384 over 487635 ================================================== Input for POLYMODE ================================================== ***************** cut here for POLYMODE input ***************** 57, 1, 57,***,***, 0,***, 5, 0 SCF-CI Input generated by DiNa 1, 1, 0.309031D-07 / 2, 2, 0.584682D-07 / 3, 3, 0.138826D-06 / 4, 4, 0.296199D-06 / 5, 5, 0.437438D-06 / 6, 6, 0.676053D-06 / 7, 7, 0.687138D-06 / 8, 8, 0.796107D-06 / 9, 9, 0.104530D-05 / 10,10, 0.205143D-05 / 11,11, 0.255047D-05 / 12,12, 0.363197D-05 / 13,13, 0.446094D-05 / 14,14, 0.516314D-05 / 15,15, 0.530618D-05 / 16,16, 0.539869D-05 / 17,17, 0.646796D-05 / 18,18, 0.748883D-05 / 19,19, 0.754310D-05 / 20,20, 0.776844D-05 / 21,21, 0.899683D-05 / 22,22, 0.944860D-05 / 23,23, 0.984532D-05 / 24,24, 0.999699D-05 / 25,25, 0.108668D-04 / 26,26, 0.109402D-04 / 27,27, 0.115404D-04 / 28,28, 0.126726D-04 / 29,29, 0.145182D-04 / 30,30, 0.155889D-04 / 31,31, 0.166125D-04 / 32,32, 0.169087D-04 / 33,33, 0.171108D-04 / 34,34, 0.172108D-04 / 35,35, 0.187834D-04 / 36,36, 0.189437D-04 / 37,37, 0.208547D-04 / 38,38, 0.218177D-04 / 39,39, 0.219101D-04 / 40,40, 0.219827D-04 / 41,41, 0.232629D-04 / 42,42, 0.234909D-04 / 43,43, 0.235278D-04 / 44,44, 0.236417D-04 / 45,45, 0.937942D-04 / 46,46, 0.938396D-04 / 47,47, 0.942804D-04 / 48,48, 0.945687D-04 / 49,49, 0.948294D-04 / 50,50, 0.951788D-04 / 51,51, 0.958578D-04 / 52,52, 0.967665D-04 / 53,53, 0.970766D-04 / 54,54, 0.981966D-04 / 55,55, 0.985863D-04 / 56,56, 0.987858D-04 / 57,57, 0.990265D-04 / 3, 4, 4, -.357307D-09 / 4, 4, 4, -.174299D-09 / 3, 3, 5, -.241238D-09 / 5, 5, 5, -.135177D-09 / 4, 5, 6, -.496750D-09 / 5, 5, 6, -.543706D-09 / 1, 6, 6, -.464294D-09 / 2, 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0.589833D-09 / 6, 6,10, -.389505D-09 / 2, 7,10, 0.167592D-08 / 4, 7,10, -.779415D-09 / 6, 7,10, -.500556D-09 / 7, 7,10, 0.840491D-09 / 3, 8,10, 0.520835D-09 / 5, 8,10, -.572146D-09 / 6, 8,10, -.520015D-09 / 8, 8,10, -.270209D-09 / 1,10,10, 0.525420D-09 / 2,10,10, 0.286751D-09 / 4,10,10, 0.345696D-09 / 6,10,10, 0.445922D-09 / 7,10,10, 0.864335D-09 / 8,10,10, -.571914D-09 / 10,10,10, -.322799D-09 / 1, 3,11, -.107743D-08 / 2, 3,11, 0.779237D-09 / 3, 3,11, -.318887D-09 / 1, 4,11, 0.613493D-09 / 2, 4,11, -.630963D-09 / 1, 5,11, 0.123842D-08 / 2, 5,11, -.144666D-08 / 3, 6,11, -.580860D-09 / 5, 6,11, 0.912261D-09 / 1, 8,11, -.596518D-09 / 2, 8,11, 0.551209D-09 / 5, 8,11, 0.739465D-09 / 6, 8,11, 0.939189D-09 / 9, 9,11, -.403598D-09 / 1,10,11, 0.596424D-09 / 2,10,11, -.748580D-09 / 4,10,11, 0.609673D-09 / 6,10,11, 0.171028D-08 / 7,10,11, 0.649367D-09 / 8,10,11, 0.575605D-09 / 9,10,11, 0.495931D-09 / 10,10,11, 0.542290D-09 / 2,11,11, -.295032D-09 / 4,11,11, 0.286417D-09 / 5,11,11, 0.646656D-09 / 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3, 6,17,17, 0.545150D-10 / 4, 6,17,17, 0.848901D-10 / 6, 6,17,17, 0.112744D-09 / 1, 7,17,17, 0.329861D-10 / 2, 7,17,17, -.284304D-10 / 3, 7,17,17, 0.204585D-10 / 5, 7,17,17, 0.234724D-10 / 6, 7,17,17, 0.894062D-10 / 7, 7,17,17, 0.546509D-10 / 1, 8,17,17, 0.420564D-10 / 2, 8,17,17, -.562559D-10 / 3, 8,17,17, -.253101D-10 / 4, 8,17,17, 0.667528D-10 / 5, 8,17,17, -.909021D-11 / 6, 8,17,17, 0.183542D-10 / 7, 8,17,17, 0.881963D-10 / 8, 8,17,17, 0.162001D-09 / 3, 9,17,17, -.697489D-11 / 5, 9,17,17, -.308236D-10 / 7, 9,17,17, -.271105D-10 / 8, 9,17,17, -.222129D-10 / 9, 9,17,17, -.410098D-11 / 2,10,17,17, 0.567781D-11 / 3,10,17,17, -.495963D-10 / 4,10,17,17, 0.884595D-11 / 5,10,17,17, 0.157441D-10 / 6,10,17,17, -.599252D-11 / 7,10,17,17, 0.827092D-11 / 8,10,17,17, 0.790310D-10 / 9,10,17,17, -.857141D-11 / 10,10,17,17, 0.159365D-10 / 1,11,17,17, -.189164D-10 / 2,11,17,17, 0.471015D-10 / 3,11,17,17, -.168958D-10 / 4,11,17,17, -.499733D-10 / 6,11,17,17, -.146950D-09 / 7,11,17,17, -.754322D-10 / 8,11,17,17, -.112735D-09 / 9,11,17,17, 0.137276D-10 / 11,11,17,17, 0.123246D-09 / 1,12,17,17, -.757822D-11 / 2,12,17,17, 0.704711D-11 / 3,12,17,17, 0.954795D-10 / 4,12,17,17, -.185018D-10 / 5,12,17,17, -.745926D-10 / 6,12,17,17, 0.742089D-10 / 8,12,17,17, -.185979D-09 / 10,12,17,17, -.510229D-10 / 11,12,17,17, -.240947D-10 / 12,12,17,17, 0.170944D-09 / 1,13,17,17, 0.336019D-10 / 2,13,17,17, -.866302D-10 / 3,13,17,17, -.184252D-10 / 4,13,17,17, 0.825786D-10 / 5,13,17,17, 0.219304D-10 / 6,13,17,17, 0.158632D-09 / 7,13,17,17, 0.772300D-10 / 8,13,17,17, 0.237279D-09 / 9,13,17,17, -.200117D-10 / 10,13,17,17, 0.188514D-10 / 11,13,17,17, -.158822D-09 / 12,13,17,17, -.194247D-09 / 13,13,17,17, 0.219604D-09 / 2,14,17,17, 0.120073D-10 / 3,14,17,17, 0.898887D-10 / 4,14,17,17, -.244608D-10 / 5,14,17,17, -.973659D-10 / 6,14,17,17, 0.129801D-09 / 7,14,17,17, 0.358435D-10 / 8,14,17,17, -.184201D-09 / 9,14,17,17, -.196363D-10 / 10,14,17,17, -.138473D-09 / 11,14,17,17, -.123925D-09 / 12,14,17,17, 0.191194D-09 / 13,14,17,17, -.887547D-10 / 14,14,17,17, 0.189599D-09 / 1,15,17,17, 0.544011D-10 / 2,15,17,17, -.335860D-10 / 3,15,17,17, -.825813D-10 / 4,15,17,17, 0.107444D-09 / 5,15,17,17, 0.726095D-10 / 6,15,17,17, 0.839666D-10 / 7,15,17,17, 0.138391D-09 / 8,15,17,17, 0.293674D-09 / 9,15,17,17, -.278680D-10 / 10,15,17,17, 0.100281D-09 / 11,15,17,17, -.112010D-09 / 12,15,17,17, -.265460D-09 / 13,15,17,17, 0.237826D-09 / 14,15,17,17, -.102246D-09 / 15,15,17,17, 0.262947D-09 / 2,16,17,17, 0.131452D-10 / 3,16,17,17, -.962807D-10 / 5,16,17,17, 0.575357D-10 / 6,16,17,17, -.117196D-09 / 7,16,17,17, -.183971D-10 / 8,16,17,17, 0.156503D-09 / 9,16,17,17, -.844348D-11 / 10,16,17,17, 0.966560D-10 / 11,16,17,17, 0.155623D-10 / 12,16,17,17, -.212900D-09 / 13,16,17,17, 0.366780D-10 / 14,16,17,17, -.292640D-09 / 15,16,17,17, 0.128376D-09 / 16,16,17,17, 0.154969D-09 / 1,17,17,17, -.176286D-10 / 2,17,17,17, 0.221320D-10 / 3,17,17,17, -.388781D-11 / 4,17,17,17, -.233233D-10 / 5,17,17,17, -.189510D-10 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0.451953D-10 / 2, 8,19,19, -.523212D-10 / 3, 8,19,19, -.124693D-10 / 4, 8,19,19, 0.486011D-10 / 5, 8,19,19, -.190237D-10 / 6, 8,19,19, -.121890D-10 / 7, 8,19,19, 0.459680D-10 / 8, 8,19,19, 0.924745D-10 / 5, 9,19,19, -.363835D-10 / 8, 9,19,19, -.158620D-10 / 9, 9,19,19, -.112613D-10 / 2,10,19,19, 0.146763D-10 / 3,10,19,19, -.406546D-10 / 4,10,19,19, -.240318D-10 / 5,10,19,19, 0.754006D-11 / 6,10,19,19, -.133405D-10 / 8,10,19,19, 0.519517D-10 / 9,10,19,19, -.115614D-10 / 10,10,19,19, 0.828579D-11 / 1,11,19,19, -.149361D-10 / 2,11,19,19, 0.255881D-10 / 4,11,19,19, -.374445D-10 / 5,11,19,19, -.396498D-10 / 6,11,19,19, -.137968D-09 / 7,11,19,19, -.377828D-10 / 8,11,19,19, 0.240906D-10 / 10,11,19,19, 0.969791D-11 / 11,11,19,19, 0.926167D-10 / 1,12,19,19, 0.289417D-10 / 2,12,19,19, -.298759D-10 / 3,12,19,19, 0.643607D-10 / 4,12,19,19, -.930698D-11 / 5,12,19,19, -.382722D-10 / 6,12,19,19, 0.730218D-10 / 7,12,19,19, 0.166203D-10 / 8,12,19,19, -.889680D-10 / 9,12,19,19, 0.973933D-11 / 10,12,19,19, -.438581D-10 / 12,12,19,19, 0.913398D-10 / 1,13,19,19, 0.275187D-10 / 2,13,19,19, -.306761D-10 / 3,13,19,19, -.179347D-10 / 4,13,19,19, 0.329366D-10 / 5,13,19,19, 0.139379D-10 / 6,13,19,19, 0.794850D-10 / 7,13,19,19, 0.462397D-10 / 8,13,19,19, 0.835556D-10 / 9,13,19,19, -.886228D-11 / 10,13,19,19, 0.392722D-10 / 11,13,19,19, -.118057D-09 / 12,13,19,19, -.533033D-10 / 13,13,19,19, 0.734260D-10 / 1,14,19,19, 0.147887D-10 / 2,14,19,19, -.173494D-10 / 3,14,19,19, 0.584603D-10 / 5,14,19,19, -.472101D-10 / 6,14,19,19, 0.133608D-09 / 7,14,19,19, 0.181954D-10 / 8,14,19,19, -.135556D-09 / 9,14,19,19, -.222240D-10 / 10,14,19,19, -.742656D-10 / 11,14,19,19, -.119455D-09 / 12,14,19,19, 0.157681D-09 / 13,14,19,19, -.527752D-10 / 14,14,19,19, 0.125791D-09 / 1,15,19,19, 0.139694D-10 / 2,15,19,19, -.247707D-10 / 3,15,19,19, -.349590D-10 / 4,15,19,19, 0.461428D-10 / 5,15,19,19, 0.322866D-10 / 6,15,19,19, 0.172628D-10 / 7,15,19,19, 0.447713D-10 / 8,15,19,19, 0.123581D-09 / 9,15,19,19, 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-.673163D-01 / 52,58,18, -.252770D-02 / 52,58,19, 0.178514D-01 / 52,58,20, -.714142D-01 / 52,58,21, 0.423067D-02 / 52,58,22, 0.210871D+00 / 52,58,23, 0.134174D-01 / 52,58,24, -.945697D-02 / 52,58,25, 0.104316D-01 / 52,58,26, 0.773082D-02 / 52,58,27, -.423336D-01 / 52,58,28, -.235899D-02 / 52,58,30, -.442319D-01 / 52,58,31, 0.277721D-01 / 52,58,32, 0.100885D+00 / 52,58,33, 0.122120D+00 / 52,58,34, 0.453757D+00 / 52,58,35, 0.538987D+00 / 52,58,36, 0.142608D-01 / 52,58,37, 0.774846D-02 / 52,58,38, 0.247583D-01 / 52,58,39, 0.181005D-01 / 52,58,40, -.159122D-01 / 52,58,41, -.520937D+00 / 52,58,42, -.284647D-02 / 52,58,43, -.726026D-01 / 52,58,44, 0.127138D-01 / 52,58,45, -.597437D-02 / 52,58,46, -.630769D-02 / 52,58,47, -.228169D-01 / 52,58,48, -.599673D-02 / 52,58,50, 0.282454D-02 / 53,58, 1, 0.681793D-02 / 53,58, 2, -.827719D-02 / 53,58, 3, -.110670D-02 / 53,58, 4, 0.343370D-02 / 53,58, 5, 0.258090D-01 / 53,58, 6, 0.445949D-01 / 53,58, 7, -.615394D-02 / 53,58, 8, -.454272D-01 / 53,58, 9, -.102997D-01 / 53,58,10, 0.439950D-01 / 53,58,11, 0.713624D-02 / 53,58,12, -.613871D-01 / 53,58,13, 0.143890D-02 / 53,58,14, 0.196377D-01 / 53,58,15, -.173606D-01 / 53,58,16, -.964178D-01 / 53,58,17, 0.338917D-01 / 53,58,18, -.813852D-01 / 53,58,19, 0.423627D-01 / 53,58,20, -.970991D-02 / 53,58,21, 0.592580D-02 / 53,58,22, 0.865119D-02 / 53,58,23, -.541631D-02 / 53,58,24, 0.574874D-02 / 53,58,25, 0.972639D-01 / 53,58,26, -.510556D-01 / 53,58,27, -.189652D-01 / 53,58,28, -.307208D+00 / 53,58,29, 0.181052D-02 / 53,58,30, -.127498D+00 / 53,58,31, 0.587931D-01 / 53,58,32, 0.385348D-01 / 53,58,33, 0.414152D+00 / 53,58,34, -.944594D-01 / 53,58,35, -.100593D-01 / 53,58,36, 0.275999D+00 / 53,58,37, 0.828221D-02 / 53,58,38, -.919426D-01 / 53,58,39, 0.153569D+00 / 53,58,40, -.176016D-01 / 53,58,41, -.245460D-01 / 53,58,42, -.120722D+00 / 53,58,43, 0.554776D+00 / 53,58,44, -.447997D-01 / 53,58,45, -.126981D-01 / 53,58,46, -.120559D-01 / 53,58,47, 0.731021D-02 / 53,58,48, 0.341669D-02 / 53,58,52, -.105979D-01 / 54,58, 1, 0.299386D-01 / 54,58, 2, 0.634602D-01 / 54,58, 3, -.198578D-01 / 54,58, 4, 0.123436D+00 / 54,58, 5, -.323392D-01 / 54,58, 6, 0.988906D-02 / 54,58, 7, -.714130D-01 / 54,58, 8, 0.107002D-01 / 54,58, 9, -.231113D-02 / 54,58,10, -.261278D-01 / 54,58,12, -.163362D-01 / 54,58,13, 0.214669D-01 / 54,58,14, -.216945D-01 / 54,58,15, -.554722D-01 / 54,58,16, -.671393D-02 / 54,58,17, -.256575D-01 / 54,58,18, -.900310D-02 / 54,58,19, -.355358D-02 / 54,58,20, 0.319832D-01 / 54,58,21, 0.127522D-01 / 54,58,22, -.217269D-01 / 54,58,23, -.143924D-01 / 54,58,24, -.150219D+00 / 54,58,25, -.580488D-01 / 54,58,26, -.118497D+00 / 54,58,27, 0.945958D-02 / 54,58,28, -.427671D-02 / 54,58,29, 0.350078D-02 / 54,58,30, -.173851D-01 / 54,58,31, 0.870551D-01 / 54,58,32, -.373256D-01 / 54,58,33, 0.546462D-02 / 54,58,35, 0.173732D-01 / 54,58,36, -.207174D-02 / 54,58,37, -.335484D+00 / 54,58,38, -.127928D-01 / 54,58,39, 0.112480D-01 / 54,58,40, -.154253D-02 / 54,58,41, -.159418D-01 / 54,58,42, 0.323247D+00 / 54,58,43, 0.149315D-01 / 54,58,44, -.642421D+00 / 54,58,49, -.159663D-01 / 54,58,51, 0.181088D-02 / 55,58, 1, -.205579D-01 / 55,58, 2, 0.955753D-02 / 55,58, 3, 0.175612D-01 / 55,58, 4, 0.867105D-02 / 55,58, 5, -.271853D-01 / 55,58, 6, 0.433316D-01 / 55,58, 7, 0.252830D-01 / 55,58, 8, 0.134592D-01 / 55,58, 9, -.134261D-01 / 55,58,10, -.243054D-01 / 55,58,11, -.499872D-02 / 55,58,12, 0.624350D-01 / 55,58,13, 0.272199D-01 / 55,58,14, 0.371081D-01 / 55,58,15, 0.418683D-02 / 55,58,16, -.669222D-01 / 55,58,17, -.757871D-01 / 55,58,18, -.140378D-01 / 55,58,20, -.543674D-01 / 55,58,21, 0.189927D+00 / 55,58,22, 0.274260D-01 / 55,58,23, -.351292D-01 / 55,58,24, 0.244321D-01 / 55,58,25, -.331352D-01 / 55,58,26, -.212781D-01 / 55,58,27, -.202953D+00 / 55,58,28, 0.236278D-01 / 55,58,29, 0.998031D-02 / 55,58,30, 0.149060D+00 / 55,58,31, -.560383D-02 / 55,58,32, -.264074D-01 / 55,58,33, -.105452D+00 / 55,58,34, -.105750D+00 / 55,58,35, -.188685D-01 / 55,58,36, -.572202D-02 / 55,58,37, -.239677D-01 / 55,58,38, -.242945D-01 / 55,58,39, -.201092D+00 / 55,58,40, 0.140913D+00 / 55,58,41, 0.637912D-01 / 55,58,42, 0.231321D-01 / 55,58,43, -.487632D-01 / 55,58,44, -.742402D-02 / 55,58,45, 0.117760D-02 / 55,58,46, 0.123051D-02 / 55,58,49, -.139563D-02 / 55,58,50, 0.105772D-01 / 55,58,52, 0.222481D-02 / 55,58,53, -.113905D-02 / 56,58, 1, 0.818566D-02 / 56,58, 3, 0.166831D-01 / 56,58, 4, -.149002D-01 / 56,58, 5, -.180541D-01 / 56,58, 6, -.316589D-01 / 56,58, 7, -.162908D-01 / 56,58, 8, -.351025D-01 / 56,58, 9, 0.159556D-02 / 56,58,10, -.172173D-01 / 56,58,11, -.642288D-02 / 56,58,12, 0.247764D-01 / 56,58,13, -.603930D-01 / 56,58,14, 0.401705D-01 / 56,58,15, -.592065D-01 / 56,58,16, -.512707D-02 / 56,58,17, 0.643852D-01 / 56,58,18, -.525862D-02 / 56,58,19, 0.155220D-01 / 56,58,20, 0.314220D-01 / 56,58,21, 0.198492D+00 / 56,58,22, -.133181D-01 / 56,58,23, 0.503630D-02 / 56,58,24, -.485923D-02 / 56,58,25, -.158565D-01 / 56,58,26, 0.288481D-01 / 56,58,27, 0.157774D+00 / 56,58,28, 0.508368D-01 / 56,58,29, 0.458546D-01 / 56,58,30, 0.128525D+00 / 56,58,31, -.621587D-02 / 56,58,32, 0.269386D-01 / 56,58,33, -.190582D-01 / 56,58,34, 0.861935D-01 / 56,58,36, 0.108111D-01 / 56,58,37, -.367186D-01 / 56,58,38, 0.136912D+00 / 56,58,39, -.917077D-01 / 56,58,40, -.389829D-01 / 56,58,41, -.376875D-01 / 56,58,42, 0.267970D-01 / 56,58,43, -.582699D-01 / 56,58,44, -.104303D-01 / 56,58,46, 0.104213D-02 / 56,58,47, 0.139795D-02 / 56,58,48, -.829185D-02 / 56,58,49, -.167538D-02 / 56,58,50, 0.114970D-02 / 56,58,52, 0.336929D-02 / 56,58,54, 0.152523D-02 / 57,58, 1, 0.215878D-01 / 57,58, 2, 0.619742D-02 / 57,58, 3, -.646607D-01 / 57,58, 4, 0.306454D-01 / 57,58, 5, -.665051D-01 / 57,58, 6, 0.285548D-02 / 57,58, 7, -.275139D-01 / 57,58, 8, -.181066D-01 / 57,58, 9, 0.598365D-01 / 57,58,10, 0.852195D-01 / 57,58,11, -.993738D-02 / 57,58,12, 0.582621D-01 / 57,58,13, 0.695011D-01 / 57,58,14, -.186668D-01 / 57,58,15, 0.240282D-01 / 57,58,16, -.111920D-01 / 57,58,17, 0.407619D-01 / 57,58,18, 0.501801D-01 / 57,58,19, 0.618700D-01 / 57,58,20, 0.465887D-02 / 57,58,21, -.213771D-01 / 57,58,22, 0.104617D-01 / 57,58,23, 0.228877D+00 / 57,58,24, 0.152440D+00 / 57,58,25, 0.159259D+00 / 57,58,26, 0.318739D+00 / 57,58,27, -.727020D-01 / 57,58,28, -.520774D-02 / 57,58,29, -.438721D-02 / 57,58,30, 0.267983D-01 / 57,58,31, 0.162650D-02 / 57,58,32, -.815014D-01 / 57,58,34, 0.770313D-02 / 57,58,35, -.771470D-02 / 57,58,37, 0.486426D+00 / 57,58,38, -.187513D-01 / 57,58,39, -.127778D-01 / 57,58,40, -.131642D-01 / 57,58,41, -.184443D-02 / 57,58,42, -.293067D-01 / 57,58,43, -.385404D-01 / 57,58,44, -.245342D+00 / 57,58,49, 0.205308D-01 / 57,58,51, 0.364454D-02 / 57,58,54, -.218037D-01 / ***************** cut here for POLYMODE input ***************** ================================================== Inertia Moments Derivatives w.r.t. Normal Modes ================================================== Units: amu^1/2.Ang Ixx Ixy Iyy Ixz Iyz Izz Q( 1) -0.54608 0.18743 -0.26032 -0.68694 -0.79337 0.20207 Q( 2) -1.28519 -0.09472 -1.70349 -0.42230 0.44049 0.28720 Q( 3) 1.40033 -0.37235 1.73978 -0.21853 -0.53715 -0.64547 Q( 4) -0.60213 0.59481 1.03773 -0.62008 0.41211 0.01478 Q( 5) -0.34378 0.99954 0.73314 -0.10353 -0.03056 0.09512 Q( 6) 1.51448 -0.10849 1.92143 0.09577 -0.30026 2.90337 Q( 7) -0.07906 -0.34708 -0.73203 -0.53093 -1.52082 0.59126 Q( 8) -2.44397 -0.24325 -0.81532 0.47030 -0.57128 -0.97781 Q( 9) -2.72501 0.33618 -2.28478 0.57975 -0.10367 -2.52914 Q( 10) 1.50230 0.64008 0.69193 0.14158 0.46272 0.59902 Q( 11) -2.20377 0.30039 -0.67986 0.34310 -0.67859 -1.28858 Q( 12) 3.88795 -0.18500 2.14511 -0.00305 1.11714 2.80281 Q( 13) 0.52412 0.96150 0.55959 -0.41060 0.93915 0.57258 Q( 14) -1.51827 -1.29718 0.84882 0.26642 -0.40308 0.60635 Q( 15) 0.42859 0.21074 -0.88396 0.05447 0.81776 0.93898 Q( 16) -0.43446 0.15740 -1.27218 0.34026 0.44725 1.44742 Q( 17) 0.43055 -0.81366 -0.36313 1.37108 0.26301 -0.15980 Q( 18) 0.02202 0.65457 1.25842 -0.06341 -0.22751 -1.28436 Q( 19) 0.51132 0.48727 -1.19927 0.26246 -1.51933 0.04315 Q( 20) 0.33204 -0.49666 1.41111 -0.22183 0.32624 -1.40812 Q( 21) 0.47196 -0.51171 -0.18948 -0.79547 0.43633 -0.13974 Q( 22) -0.12958 -0.44976 1.62045 -0.07127 0.24872 -2.02758 Q( 23) -0.52404 0.81046 0.53847 0.04042 -0.00549 0.03140 Q( 24) 0.83115 -1.87486 -0.35622 2.38836 0.90953 -0.23175 Q( 25) 0.76224 0.81056 -3.39990 0.61225 -0.76863 0.70377 Q( 26) 1.19154 -0.11914 -0.97581 0.89508 -0.52666 -0.23717 Q( 27) -1.40897 -1.56483 1.72105 1.11437 0.76109 -0.44194 Q( 28) -2.39994 -0.24786 -1.13324 0.24578 -1.27421 0.59886 Q( 29) 0.17371 -0.14106 -0.24755 2.20416 0.46333 -0.12831 Q( 30) -2.15453 -0.89963 1.04740 -0.00973 0.64953 -0.62984 Q( 31) 1.02454 -0.44781 0.03171 1.43542 0.26806 -0.38144 Q( 32) -4.77336 -0.88724 -3.16409 -1.70563 2.43762 1.87259 Q( 33) 0.43995 0.64852 -2.74496 -0.63569 -0.71884 -6.80099 Q( 34) 2.42054 1.91816 2.58950 2.70377 -0.38890 3.04648 Q( 35) 1.25701 1.05263 3.21197 2.85697 -1.71154 3.80082 Q( 36) -1.83718 3.49881 2.09256 1.05006 0.32668 0.11375 Q( 37) 1.10926 0.89097 -1.26101 0.02908 0.27042 -0.26237 Q( 38) -2.30615 3.69741 3.04244 1.90441 -1.34110 0.99694 Q( 39) 2.45099 -1.15675 4.83751 -1.86339 -4.47091 5.46399 Q( 40) -9.38627 0.91165 -10.67341 -2.04930 1.26426 -9.24537 Q( 41) 4.08617 -0.38013 3.42316 0.99823 4.49844 1.51984 Q( 42) 9.43842 -0.91102 5.24873 4.08183 -3.39234 3.98083 Q( 43) -1.57624 2.68187 4.04732 -1.12060 -3.53962 -0.79070 Q( 44) -8.48571 2.41384 -3.66530 2.87127 0.62610 -1.57290 Q( 45) 1.53289 5.71406 5.79696 1.03069 2.05966 -0.12919 Q( 46) 14.83200 1.46211 14.87305 -1.11739 -1.77420 18.47638 Q( 47) -2.02754 3.24220 1.07583 8.52202 2.36484 -1.39891 Q( 48) 2.59993 -5.61455 13.03009 -4.16453 5.03345 8.27949 Q( 49) -0.23566 -3.67827 -23.24622 -4.31061 -2.93190 -20.60315 Q( 50) -1.72211 -3.21041 -1.68343 1.04852 3.08647 6.83561 Q( 51) 4.58500 2.37914 -14.66015 1.31665 3.10863 -15.37395 Q( 52) 1.39365 -9.13627 2.65182 5.61138 -0.51979 2.05239 Q( 53) 1.36439 2.08763 7.03803 -2.76434 0.61914 21.87641 Q( 54) 5.25081 5.29553 -4.84851 -1.50984 3.14152 -0.66929 Q( 55) 2.06227 1.06041 11.00355 -6.56955 2.14278 -0.11245 Q( 56) -0.23564 -5.00413 3.92950 2.18841 1.88307 0.22989 Q( 57) -8.75095 0.09793 10.59728 -0.99848 -2.85428 3.93802 ================================================== Vibro-rotational Alpha Matrix ================================================== Vibro-Rot alpha Matrix (in cm^-1) --------------------------------- A(x) B(y) C(z) Q( 1) 0.00015 -0.00003 -0.00001 Q( 2) 0.00004 0.00000 0.00001 Q( 3) -0.00000 0.00002 0.00001 Q( 4) 0.00001 0.00000 -0.00000 Q( 5) 0.00000 0.00000 0.00000 Q( 6) 0.00001 0.00000 0.00001 Q( 7) 0.00003 0.00004 0.00002 Q( 8) 0.00003 0.00000 0.00001 Q( 9) 0.00004 -0.00001 -0.00000 Q( 10) -0.00003 0.00001 0.00002 Q( 11) -0.00001 0.00000 0.00000 Q( 12) 0.00009 0.00000 0.00000 Q( 13) 0.00009 -0.00000 -0.00000 Q( 14) -0.00002 0.00000 -0.00001 Q( 15) -0.00001 -0.00001 -0.00000 Q( 16) -0.00002 -0.00001 -0.00000 Q( 17) -0.00004 -0.00001 -0.00000 Q( 18) 0.00000 -0.00001 -0.00001 Q( 19) 0.00001 -0.00001 -0.00001 Q( 20) 0.00000 -0.00001 -0.00001 Q( 21) 0.00005 0.00003 0.00003 Q( 22) 0.00004 0.00001 0.00000 Q( 23) 0.00003 0.00002 0.00000 Q( 24) 0.00004 0.00001 0.00001 Q( 25) -0.00000 0.00001 0.00001 Q( 26) 0.00002 0.00000 0.00000 Q( 27) -0.00000 -0.00001 -0.00000 Q( 28) 0.00006 -0.00001 -0.00000 Q( 29) 0.00005 0.00002 0.00002 Q( 30) 0.00002 -0.00000 -0.00000 Q( 31) -0.00001 -0.00000 -0.00001 Q( 32) 0.00000 -0.00000 0.00001 Q( 33) 0.00006 0.00001 0.00000 Q( 34) 0.00010 -0.00002 -0.00000 Q( 35) -0.00006 0.00002 0.00001 Q( 36) 0.00002 0.00001 0.00002 Q( 37) 0.00004 0.00001 -0.00001 Q( 38) 0.00005 0.00002 0.00002 Q( 39) -0.00000 0.00002 0.00003 Q( 40) 0.00007 0.00002 0.00002 Q( 41) 0.00003 0.00006 0.00002 Q( 42) -0.00001 0.00007 0.00005 Q( 43) 0.00000 0.00004 0.00004 Q( 44) 0.00021 0.00001 0.00004 Q( 45) 0.00008 0.00004 0.00004 Q( 46) 0.00004 0.00004 0.00005 Q( 47) -0.00000 0.00000 -0.00001 Q( 48) 0.00018 -0.00003 0.00000 Q( 49) -0.00027 0.00005 0.00001 Q( 50) 0.00022 -0.00002 0.00002 Q( 51) -0.00003 0.00001 0.00001 Q( 52) -0.00027 0.00005 0.00003 Q( 53) 0.00003 -0.00001 -0.00000 Q( 54) 0.00003 0.00001 0.00000 Q( 55) -0.00015 -0.00001 -0.00002 Q( 56) -0.00018 -0.00002 -0.00000 Q( 57) 0.00020 -0.00003 -0.00000 Vibro-Rot alpha Matrix (in MHz) ------------------------------- A(x) B(y) C(z) Q( 1) 4.56162 -0.86239 -0.39174 Q( 2) 1.06480 0.11862 0.26544 Q( 3) -0.09635 0.51330 0.23058 Q( 4) 0.19711 0.00632 -0.04497 Q( 5) 0.14378 0.02579 0.00670 Q( 6) 0.24316 0.08092 0.18230 Q( 7) 1.01315 1.10420 0.48980 Q( 8) 0.96165 0.07825 0.32859 Q( 9) 1.26586 -0.20257 -0.08834 Q( 10) -1.01015 0.15329 0.53505 Q( 11) -0.44704 0.00589 0.07323 Q( 12) 2.59464 0.08142 0.03740 Q( 13) 2.57918 -0.06531 -0.02752 Q( 14) -0.65596 0.13356 -0.23270 Q( 15) -0.43091 -0.30379 -0.07174 Q( 16) -0.66890 -0.42777 -0.02635 Q( 17) -1.09228 -0.24679 -0.06926 Q( 18) 0.13041 -0.32550 -0.21342 Q( 19) 0.16003 -0.22563 -0.23198 Q( 20) 0.13668 -0.28160 -0.20981 Q( 21) 1.62784 0.82217 0.75805 Q( 22) 1.11182 0.34019 0.09935 Q( 23) 1.00969 0.63742 0.07399 Q( 24) 1.08622 0.23951 0.15319 Q( 25) -0.12150 0.27888 0.32269 Q( 26) 0.66283 0.11534 0.06327 Q( 27) -0.14059 -0.42683 -0.05711 Q( 28) 1.83490 -0.23453 -0.04774 Q( 29) 1.49510 0.67865 0.51731 Q( 30) 0.50514 -0.13180 -0.05027 Q( 31) -0.19960 -0.05178 -0.30101 Q( 32) 0.12923 -0.11081 0.32675 Q( 33) 1.81430 0.29197 0.11628 Q( 34) 3.06142 -0.69085 -0.04961 Q( 35) -1.89021 0.49398 0.27702 Q( 36) 0.55708 0.36175 0.57744 Q( 37) 1.28810 0.26701 -0.27335 Q( 38) 1.40012 0.59734 0.61479 Q( 39) -0.09005 0.70936 0.94725 Q( 40) 2.22219 0.45271 0.54404 Q( 41) 0.84223 1.67562 0.64750 Q( 42) -0.32175 2.24380 1.47362 Q( 43) 0.09145 1.28795 1.20182 Q( 44) 6.15248 0.39389 1.06303 Q( 45) 2.46159 1.11943 1.17261 Q( 46) 1.19264 1.34180 1.59250 Q( 47) -0.02311 0.10467 -0.21255 Q( 48) 5.43281 -1.03012 0.09710 Q( 49) -8.11346 1.55425 0.32230 Q( 50) 6.64339 -0.62849 0.74792 Q( 51) -0.76567 0.22610 0.19649 Q( 52) -8.10065 1.64370 0.78105 Q( 53) 0.94424 -0.18527 -0.13492 Q( 54) 0.75130 0.41438 0.06627 Q( 55) -4.42600 -0.21640 -0.66195 Q( 56) -5.40079 -0.46421 -0.05366 Q( 57) 6.12712 -1.04075 -0.05333 ================================================== Quartic Centrifugal Distortion Constants ================================================== NOTE: Values in Cartesian coords. refer to the structure in Eckart orientation. Quartic Centrifugal Distortion Constants Tau Prime -------------------------------------------------- cm^-1 MHz TauP aaaa -0.4523124699D-06 -0.1355998671D-01 TauP bbaa 0.3915436133D-07 0.1173818222D-02 TauP bbbb -0.2771619214D-07 -0.8309105369D-03 TauP ccaa -0.1898053165D-08 -0.5690220236D-04 TauP ccbb -0.1564038451D-07 -0.4688869315D-03 TauP cccc -0.1071593424D-07 -0.3212556266D-03 Asymmetric Top Reduction ------------------------ Asymmetry parameter | Reference formula Kappa : -0.9654216638 | [2B-A-C]/[A-C] Delta : 0.0172891681 | [B-C]/[A-C] Sigma : 114.6785808983 | [2A'-B'-C']/[B'-C'] (A,B,C) : equilibrium rotational constants (A',B',C'): effective rotational constants Constants in the Asymmetrically reduced Hamiltonian --------------------------------------------------- cm^-1 MHz DELTA J : 0.4804015798D-08 0.1440207704D-03 DELTA K : 0.1280901300D-06 0.3840045491D-02 DELTA JK : -0.1981602831D-07 -0.5940695835D-03 delta J : 0.1062516119D-08 0.3185343189D-04 delta K : 0.4506265176D-07 0.1350944313D-02 Effective Rotational Constants (Include Terms due to Quartic Centrifugal Distortion Constants) --------------------------------------------------------------- Be in cm^-1 B(A) in cm^-1 B(A) in MHz a 0.090299862 0.090299860 2707.12170 b 0.037012545 0.037012648 1109.61127 c 0.036075043 0.036074941 1081.49952 Nielsen Centrifugal Distortion Constants ---------------------------------------- cm^-1 MHz DJ 0.4580535880D-08 0.1373210111D-03 DJK -0.1847514880D-07 -0.5538710271D-03 DK 0.1269727304D-06 0.3806546694D-02 dJ 0.1062516119D-08 0.3185343189D-04 R5 0.3097033965D-08 0.9284674250D-04 R6 -0.1117399589D-09 -0.3349879695D-05 Constants in the Symmetrically Reduced Hamiltonian -------------------------------------------------- cm^-1 MHz D J : 0.4607542091D-08 0.1381306369D-03 D JK : -0.1863718607D-07 -0.5587287822D-03 D K : 0.1271077614D-06 0.3810594823D-02 d 1 : -0.1062516119D-08 -0.3185343189D-04 d 2 : -0.9823685339D-10 -0.2945066774D-05 Effective Rotational Constants (Include Terms due to Quartic Centrifugal Distortion Constants) --------------------------------------------------------------- Be in cm^-1 B(S) in cm^-1 B(S) in MHz a 0.090299862 0.090299861 2707.12173 b 0.037012545 0.037012557 1109.60856 c 0.036075043 0.036075031 1081.50221 Wilson Centrifugal Distortion Constants --------------------------------------- cm^-1 MHz DJ 0.6929048036D-08 0.2077276342D-03 DJK -0.3343527674D-07 -0.1002364380D-02 DK 0.1395843462D-06 0.4184633424D-02 Nielsen Centrifugal Distortion Constants ---------------------------------------- cm^-1 MHz DJ 0.4580535880D-08 0.1373210111D-03 DJK -0.1847514880D-07 -0.5538710271D-03 DK 0.1269727304D-06 0.3806546694D-02 dJ 0.1062516119D-08 0.3185343189D-04 R5 0.3097033965D-08 0.9284674250D-04 R6 -0.1117399589D-09 -0.3349879695D-05 Rotational Constants (in cm^-1) ------------------------------- equilibrium (e), ground vibr.state (00), and 00 + centr. dist.(0) Ae= 0.0902999 A00= 0.0897745 A0= 0.0897745 Be= 0.0370125 B00= 0.0368051 B0= 0.0368051 Ce= 0.0360750 C00= 0.0358516 C0= 0.0358516 Rotational Constants (in MHz) ----------------------------- equilibrium (e), ground vibr.state (00), and 00 + centr. dist.(0) Ae= 2707.122 A00= 2691.371 A0= 2691.371 Be= 1109.608 B00= 1103.388 B0= 1103.388 Ce= 1081.503 C00= 1074.803 C0= 1074.803 ================================================== Sextic Centrifugal Distortion Constants ================================================== Sextic Distortion Constants --------------------------- in cm-1 in Hz Phi aaa 0.5567945459D-13 0.1669228055D-02 Phi aab 0.9066339249D-13 0.2718020129D-02 Phi aac 0.1732121579D-13 0.5192769856D-03 Phi abb -0.3187691572D-13 -0.9556458917D-03 Phi abc -0.4052905433D-13 -0.1215030482D-02 Phi acc -0.4881892357D-14 -0.1463554509D-03 Phi bbb 0.1082823661D-13 0.3246223670D-03 Phi bbc 0.4897772334D-14 0.1468315207D-03 Phi bcc 0.1219575448D-14 0.3656195214D-04 Phi ccc -0.5714692565D-17 -0.1713221731D-06 Asymmetric Top Reduction ------------------------ Asymmetry parameter | Reference formula Kappa : -0.9654216638 | [2B-A-C]/[A-C] Delta : 0.0172891681 | [B-C]/[A-C] Sigma : 114.6785808983 | [2A'-B'-C']/[B'-C'] (A,B,C) : equilibrium rotational constants (A',B',C'): effective rotational constants Constants in the A reduced Hamiltonian -------------------------------------- in cm^-1 in Hz Phi J : 0.5411260960D-14 0.1622255224D-03 Phi K : 0.8260579755D-13 0.2476459509D-02 Phi JK : 0.1802505322D-13 0.5403775011D-03 Phi KJ : -0.5036265713D-13 -0.1509834477D-02 phi j : 0.2708487826D-14 0.8119842229D-04 phi k : 0.1837688491D-11 0.5509251499D-01 phi jk : 0.2027613898D-13 0.6078633543D-03 rho : 0.1350310555D-10 mu : 0.7150663600D-15 nu : -0.1188163878D-16 lambda : -0.2140518833D-15 Constants in the S reduced Hamiltonian -------------------------------------- in cm^-1 in Hz H J : 0.4360758456D-14 0.1307322496D-03 H K : -0.9915869441D-13 -0.2972702873D-02 H JK : -0.5357099974D-13 -0.1606018169D-02 H KJ : 0.2040483903D-12 0.6117216848D-02 h 1 : 0.2666032628D-14 0.7992564748D-04 h 2 : 0.5252512519D-15 0.1574663639D-04 h 3 : 0.4245519768D-16 0.1272774807D-05 ================================================== Average Coordinates and Mean Square Amplitudes ================================================== NOTE: Temperature is given in K between parentheses For Cartesian and internal coords., units are given between parentheses next to each label Mean Square Amplitudes of Normal Coordinates (in amu.bohr^2) ----------------------------------------------------------- Mode (0) (298.15) (298.15) class. 1 0.019490 0.019490 0.103246 2 0.019514 0.019514 0.103498 3 0.019534 0.019534 0.103707 4 0.019573 0.019573 0.104119 5 0.019685 0.019685 0.105320 6 0.019717 0.019717 0.105658 7 0.019810 0.019810 0.106659 8 0.019880 0.019880 0.107420 9 0.019917 0.019917 0.107816 10 0.019944 0.019944 0.108113 11 0.019975 0.019975 0.108444 12 0.020022 0.020022 0.108953 13 0.020027 0.020027 0.109006 14 0.039889 0.039944 0.432463 15 0.039986 0.040042 0.434556 16 0.040017 0.040073 0.435239 17 0.040213 0.040271 0.439504 18 0.041367 0.041441 0.465099 19 0.041436 0.041510 0.466640 20 0.041523 0.041599 0.468616 21 0.042471 0.042562 0.490256 22 0.044562 0.044693 0.539712 23 0.044751 0.044887 0.544317 24 0.046751 0.046939 0.594054 25 0.046888 0.047079 0.597524 26 0.047167 0.047367 0.604667 27 0.047586 0.047799 0.615447 28 0.049123 0.049389 0.655860 29 0.050902 0.051242 0.704227 30 0.054483 0.055012 0.806789 31 0.057093 0.057802 0.885947 32 0.058638 0.059471 0.934544 33 0.058836 0.059686 0.940859 34 0.061342 0.062428 1.022721 35 0.061813 0.062948 1.038477 36 0.063097 0.064373 1.082080 37 0.064662 0.066126 1.136415 38 0.069587 0.071761 1.316111 39 0.070619 0.072966 1.355429 40 0.070874 0.073266 1.365252 41 0.076263 0.079720 1.580736 42 0.083474 0.088780 1.893817 43 0.084198 0.089718 1.926834 44 0.085357 0.091230 1.980217 45 0.091829 0.099937 2.291924 46 0.101771 0.114208 2.815040 47 0.121446 0.145893 4.008724 48 0.135415 0.171313 4.983911 49 0.189703 0.294381 9.781038 50 0.217375 0.372343 12.842659 51 0.233977 0.424114 14.879297 52 0.235887 0.430313 15.123284 53 0.293249 0.639682 23.372757 54 0.356371 0.922235 34.517761 55 0.520547 1.913672 73.647154 56 0.802112 4.477735 174.866618 57 1.103300 8.428753 330.844582 Average Normal Coordinates (in amu^1/2.bohr) -------------------------------------------- Mode (0) (298.15) 1 0.003851 0.028414 2 -0.001453 0.012204 3 0.001723 -0.009097 4 0.004359 0.029695 5 0.000293 -0.005004 6 0.007617 -0.026038 7 0.001428 0.005342 8 -0.000320 0.029379 9 0.022249 0.147778 10 -0.000640 -0.023030 11 -0.005274 0.019107 12 0.006155 -0.081862 13 0.009914 0.026786 14 0.000209 -0.001568 15 -0.004658 -0.008227 16 0.002844 0.005461 17 0.000892 0.002068 18 0.002094 0.002879 19 0.003143 0.009705 20 0.001758 0.002334 21 -0.017521 -0.039007 22 -0.002844 -0.005995 23 0.000149 0.000206 24 0.000609 0.002347 25 -0.001461 0.019900 26 -0.001130 -0.025307 27 -0.001092 -0.007236 28 -0.005924 0.016410 29 0.000822 0.002925 30 -0.000504 -0.015112 31 0.000121 -0.015317 32 -0.000767 0.081281 33 -0.005970 0.112394 34 0.009682 -0.080701 35 0.010024 -0.086286 36 0.000751 -0.000152 37 -0.002229 0.003244 38 0.006220 -0.018052 39 0.033054 -0.020903 40 -0.050722 0.043158 41 0.006551 -0.021120 42 0.019902 0.024278 43 0.006592 -0.004679 44 -0.016401 -0.000031 45 0.006180 -0.006836 46 0.046998 -0.016738 47 -0.000614 0.003177 48 0.016449 -0.014724 49 -0.051703 0.018539 50 -0.037334 -0.108729 51 -0.047952 -0.059717 52 0.032493 0.061469 53 0.076071 0.125064 54 0.015453 0.044908 55 0.016203 0.034610 56 -0.000289 -0.007478 57 0.008849 0.059939 Mean Square Amplitudes of Cartesian Coordinates ----------------------------------------------- Label <(S-Se)^2>^1/2 (0) <(S-Se)^2>^1/2 (298.15) X(1) (Angs) 0.051335 0.088681 Y(1) (Angs) 0.049434 0.078712 Z(1) (Angs) 0.058270 0.109987 X(2) (Angs) 0.028351 0.032253 Y(2) (Angs) 0.040612 0.083940 Z(2) (Angs) 0.039416 0.074071 X(3) (Angs) 0.047419 0.065240 Y(3) (Angs) 0.046774 0.067851 Z(3) (Angs) 0.053689 0.089802 X(4) (Angs) 0.054420 0.100884 Y(4) (Angs) 0.053348 0.112107 Z(4) (Angs) 0.052524 0.108214 X(5) (Angs) 0.048715 0.076203 Y(5) (Angs) 0.057843 0.115373 Z(5) (Angs) 0.048993 0.097085 X(6) (Angs) 0.119557 0.161467 Y(6) (Angs) 0.126753 0.212673 Z(6) (Angs) 0.148835 0.227971 X(7) (Angs) 0.146653 0.225250 Y(7) (Angs) 0.138039 0.209776 Z(7) (Angs) 0.114113 0.163920 X(8) (Angs) 0.172041 0.309506 Y(8) (Angs) 0.114026 0.151493 Z(8) (Angs) 0.110698 0.144577 X(9) (Angs) 0.093593 0.111058 Y(9) (Angs) 0.147697 0.254990 Z(9) (Angs) 0.157994 0.267043 X(10) (Angs) 0.138275 0.196702 Y(10) (Angs) 0.101369 0.116055 Z(10) (Angs) 0.165259 0.249123 X(11) (Angs) 0.139278 0.164578 Y(11) (Angs) 0.163180 0.249095 Z(11) (Angs) 0.099567 0.143025 X(12) (Angs) 0.062137 0.116639 Y(12) (Angs) 0.054945 0.116209 Z(12) (Angs) 0.042885 0.064259 X(13) (Angs) 0.053173 0.092898 Y(13) (Angs) 0.058984 0.111244 Z(13) (Angs) 0.044851 0.056352 X(14) (Angs) 0.068641 0.140554 Y(14) (Angs) 0.083674 0.214703 Z(14) (Angs) 0.060789 0.124361 X(15) (Angs) 0.170036 0.245038 Y(15) (Angs) 0.192942 0.433099 Z(15) (Angs) 0.154821 0.257831 X(16) (Angs) 0.125614 0.196524 Y(16) (Angs) 0.196856 0.334235 Z(16) (Angs) 0.145510 0.235784 X(17) (Angs) 0.170585 0.311423 Y(17) (Angs) 0.151088 0.301568 Z(17) (Angs) 0.194942 0.355014 X(18) (Angs) 0.140715 0.215490 Y(18) (Angs) 0.128199 0.206625 Z(18) (Angs) 0.164753 0.279464 X(19) (Angs) 0.144837 0.212263 Y(19) (Angs) 0.167820 0.322893 Z(19) (Angs) 0.125533 0.181904 X(20) (Angs) 0.137544 0.185541 Y(20) (Angs) 0.166739 0.249348 Z(20) (Angs) 0.104924 0.167602 X(21) (Angs) 0.141024 0.215689 Y(21) (Angs) 0.103465 0.113520 Z(21) (Angs) 0.166797 0.271198 Average Cartesian Coordinates ----------------------------- Label Se = Sz (0) = Sz (298.15) X(1) (Angs) -0.685303 -0.685611 -0.692150 Y(1) (Angs) -1.170876 -1.173366 -1.170440 Z(1) (Angs) -0.812063 -0.815762 -0.816592 X(2) (Angs) 0.255341 0.255899 0.256255 Y(2) (Angs) 0.249708 0.250425 0.246616 Z(2) (Angs) -0.004227 -0.004682 -0.005093 X(3) (Angs) -1.207594 -1.208650 -1.207010 Y(3) (Angs) 0.952463 0.955141 0.948734 Z(3) (Angs) 0.958552 0.962231 0.962770 X(4) (Angs) -2.308862 -2.317810 -2.312238 Y(4) (Angs) -0.125985 -0.122834 -0.111715 Z(4) (Angs) 0.794257 0.796151 0.789158 X(5) (Angs) -2.168344 -2.174689 -2.166009 Y(5) (Angs) -0.781139 -0.787253 -0.790043 Z(5) (Angs) -0.594755 -0.596023 -0.591631 X(6) (Angs) -2.836756 -2.842954 -2.822386 Y(6) (Angs) -1.640621 -1.652525 -1.653090 Z(6) (Angs) -0.694790 -0.692837 -0.682106 X(7) (Angs) -2.468059 -2.480664 -2.473180 Y(7) (Angs) -0.059320 -0.068265 -0.088722 Z(7) (Angs) -1.362213 -1.369365 -1.360307 X(8) (Angs) -2.180302 -2.197534 -2.211523 Y(8) (Angs) -0.896055 -0.893118 -0.866365 Z(8) (Angs) 1.563240 1.571661 1.560666 X(9) (Angs) -3.309920 -3.320824 -3.297673 Y(9) (Angs) 0.290075 0.299266 0.321243 Z(9) (Angs) 0.935428 0.933147 0.914600 X(10) (Angs) -1.518277 -1.515024 -1.504454 Y(10) (Angs) 1.890312 1.897166 1.882293 Z(10) (Angs) 0.486502 0.492773 0.507136 X(11) (Angs) -1.000885 -0.999954 -1.008195 Y(11) (Angs) 1.178453 1.179857 1.163534 Z(11) (Angs) 2.006381 2.011380 2.003730 X(12) (Angs) 0.732020 0.732787 0.727640 Y(12) (Angs) 1.317422 1.320932 1.318630 Z(12) (Angs) -1.139960 -1.141040 -1.136318 X(13) (Angs) 1.785340 1.790454 1.798120 Y(13) (Angs) -0.198774 -0.199279 -0.204880 Z(13) (Angs) 0.980907 0.980958 0.967827 X(14) (Angs) 2.912388 2.920985 2.911202 Y(14) (Angs) -0.849726 -0.852375 -0.842286 Z(14) (Angs) 0.161065 0.162677 0.173309 X(15) (Angs) 3.253671 3.265744 3.241306 Y(15) (Angs) -0.187938 -0.198326 -0.215511 Z(15) (Angs) -0.637641 -0.630158 -0.583430 X(16) (Angs) 3.776644 3.782739 3.758331 Y(16) (Angs) -1.084124 -1.090286 -1.084226 Z(16) (Angs) 0.787534 0.782785 0.770523 X(17) (Angs) 2.583740 2.599117 2.605094 Y(17) (Angs) -1.782727 -1.778308 -1.723951 Z(17) (Angs) -0.303919 -0.302965 -0.283904 X(18) (Angs) 2.153875 2.157351 2.159323 Y(18) (Angs) 0.712246 0.711665 0.679852 Z(18) (Angs) 1.465657 1.466237 1.441531 X(19) (Angs) 1.475930 1.480369 1.509629 Y(19) (Angs) -0.864674 -0.862968 -0.853162 Z(19) (Angs) 1.795291 1.796305 1.763449 X(20) (Angs) -0.441938 -0.440707 -0.458695 Y(20) (Angs) -1.329089 -1.328789 -1.321616 Z(20) (Angs) -1.864132 -1.869205 -1.860775 X(21) (Angs) -0.462498 -0.457250 -0.466183 Y(21) (Angs) -2.107051 -2.111370 -2.098289 Z(21) (Angs) -0.287674 -0.294073 -0.308874 Internal coordinates for the Equilibrium structure (Se) Interatomic distances: 1 2 3 4 5 1 C 0.000000 2 Si 1.885595 0.000000 3 C 2.813616 1.887058 0.000000 4 C 2.511574 2.711800 1.550108 0.000000 5 C 1.548718 2.699188 2.518170 1.542182 0.000000 6 H 2.205258 3.689348 3.480201 2.188619 1.093386 7 H 2.171736 3.058845 2.828149 2.163365 1.095373 8 H 2.820038 3.114817 2.174587 1.095843 2.161086 9 H 3.475157 3.687230 2.204329 1.093231 2.189099 10 H 3.427971 2.465384 1.094950 2.187508 2.954379 11 H 3.682738 2.546216 1.091671 2.209436 3.459605 12 F 2.882351 1.630069 2.880807 3.882213 3.621232 13 C 3.203717 1.874172 3.206790 4.099101 4.295751 14 C 3.740788 2.880273 4.567070 5.309066 5.137100 15 H 4.063509 3.095598 4.873523 5.744209 5.454537 16 H 4.740802 3.847800 5.386981 6.160475 6.111088 17 H 3.364404 3.105165 4.842449 5.280941 4.865189 18 H 4.098181 2.445185 3.407980 4.590144 5.015682 19 H 3.400438 2.443348 3.347151 3.984015 4.358902 20 H 1.091378 2.537330 3.709347 3.464085 2.211796 21 H 1.095924 2.479909 3.386573 2.916206 2.182258 6 7 8 9 10 6 H 0.000000 7 H 1.755535 0.000000 8 H 2.466578 3.056338 0.000000 9 H 2.570814 2.471833 1.754164 0.000000 10 H 3.949851 2.849719 3.059654 2.443824 0.000000 11 H 4.314386 3.877126 2.427135 2.695886 1.756266 12 F 4.656647 3.490748 4.548450 4.658321 2.835034 13 C 5.123539 4.858092 4.068370 5.118859 3.939874 14 C 5.866060 5.647506 5.282399 6.373060 5.219628 15 H 6.261538 5.768859 5.905368 6.766370 5.324876 16 H 6.800296 6.683408 6.010183 7.220089 6.080631 17 H 5.436428 5.441580 5.193127 6.369279 5.562601 18 H 5.925361 5.473064 4.623986 5.505672 3.978854 19 H 5.040025 5.116001 3.663723 4.997716 4.274126 20 H 2.683200 2.443235 3.867338 4.322562 4.128986 21 H 2.453650 3.061063 2.800580 3.917908 4.206297 11 12 13 14 15 11 H 0.000000 12 F 3.594681 0.000000 13 C 3.272828 2.811834 0.000000 14 C 4.778326 3.338143 1.538218 0.000000 15 H 5.192217 2.979455 2.185362 1.091957 0.000000 16 H 5.424907 4.330403 2.187814 1.092860 1.762888 17 H 5.191879 3.706583 2.190235 1.093028 1.761684 18 H 3.234538 3.029380 1.095790 2.171879 2.538453 19 H 3.217691 3.732378 1.096531 2.175851 3.088283 20 H 4.645541 2.984397 3.785846 3.947495 4.057590 21 H 4.043153 3.725625 3.209922 3.629337 4.197068 16 17 18 19 20 16 H 0.000000 17 H 1.761345 0.000000 18 H 2.513996 3.088863 0.000000 19 H 2.521313 2.544945 1.747840 0.000000 20 H 4.988765 3.434354 4.689646 4.157556 0.000000 21 H 4.491411 3.063497 4.227057 3.104794 1.758086 21 21 H 0.000000 Interatomic angles: C1-Si2-C3= 96.4544 Si2-C1-C4= 74.6354 C1-C4-C3= 84.1443 Si2-C3-C4=103.745 Si2-C1-C5=103.1792 C1-C5-C3= 83.9412 Si2-C3-C5= 74.0192 C1-C5-C4=108.6955 Si2-C5-C4= 73.8902 C3-C4-C5=109.0437 Si2-C1-H6=128.637 C3-C1-H6= 86.9152 C1-H6-C4= 69.7236 Si2-C4-H6= 97.101 C3-C4-H6=136.4645 C1-C5-H6=112.0085 Si2-C5-H6=150.3603 C3-C5-H6=146.1846 C4-C5-H6=111.1398 Si2-C1-H7= 97.6102 C3-C1-H7= 67.7144 Si2-C3-H7= 78.0895 C1-H7-C4= 70.8104 Si2-C4-H7= 76.8091 C3-C4-H7= 97.845 C1-C5-H7=109.2407 Si2-C5-H7= 98.471 C3-C5-H7= 94.756 C4-C5-H7=109.0366 C1-H7-H6= 67.3603 C3-H7-H6= 95.9624 C4-H7-H6= 66.9663 H6-C5-H7=106.6562 Si2-C1-H8= 80.2228 C1-C3-H8= 67.4504 Si2-C3-H8= 99.9086 C1-C4-H8= 94.6238 Si2-C4-H8=101.1306 C3-C4-H8=109.3402 C1-C5-H8= 97.587 Si2-C5-H8= 78.861 C3-H8-C5= 71.0132 C5-C4-H8=108.833 C1-H6-H8= 74.0223 C3-H8-H6= 96.9548 H6-C4-H8= 91.1119 H6-C5-H8= 92.6467 H7-C1-H8= 74.2352 H7-C3-H8= 74.0209 H7-C4-H8=136.8679 H7-C5-H8=137.152 H7-H6-H8= 91.1598 C1-C3-H9= 86.7706 Si2-C3-H9=128.4707 C1-C4-H9=146.3926 Si2-C4-H9=148.3366 C3-C4-H9=111.8441 C1-C5-H9=136.1033 Si2-C5-H9= 97.3797 C3-H9-C5= 69.9418 C5-C4-H9=111.1874 C1-H6-H9= 93.0559 C3-H9-H6= 93.2556 H6-C4-H9= 97.4911 H6-C5-H9= 97.459 C1-H7-H9= 96.6877 C3-H9-H7= 74.1812 H7-C4-H9= 92.8436 H7-C5-H9= 91.4094 H6-H7-H9= 72.6867 C1-H8-H9= 96.0748 C3-H8-H9= 67.2779 H8-C4-H9=106.514 C5-H8-H9= 67.0592 H6-H8-H9= 72.8479 H7-H9-H8= 91.0186 C1-Si2-H10=103.1641 C1-C3-H10=115.3253 Si2-C3-H10=108.6019 C1-C4-H10= 93.432 Si2-H10-C4= 71.0121 C4-C3-H10=110.4033 C1-C5-H10= 93.9107 C5-Si2-H10= 69.6174 C5-C3-H10=102.4435 C5-C4-H10=103.4106 H6-C4-H10=129.0014 H6-C5-H10=151.497 C1-H7-H10= 84.9649 Si2-H10-H7= 69.8409 H7-C3-H10= 79.9908 H7-C4-H10= 81.8337 C5-H7-H10= 84.5551 H6-H7-H10=116.0789 H8-C3-H10=136.1413 H8-C4-H10=134.7524 H8-C5-H10= 71.5691 Si2-H10-H9= 97.3679 H9-C3-H10= 88.9827 H9-C4-H10= 89.9033 C5-H9-H10= 79.03 H6-H9-H10=103.9068 H7-H9-H10= 70.8595 H8-H9-H10= 92.0863 C1-Si2-H11=111.5297 C1-C3-H11=136.4776 Si2-C3-H11=114.8352 C1-C4-H11=102.3458 Si2-H11-C4= 69.1155 C4-C3-H11=112.3511 C5-Si2-H11= 82.4755 C5-C3-H11=143.7869 C5-C4-H11=133.709 H6-C4-H11=157.6119 H7-C3-H11=161.1009 H7-C4-H11=124.9062 C1-H8-H11= 88.8236 Si2-H11-H8= 77.5147 H8-C3-H11= 89.6429 H8-C4-H11= 87.7336 C5-H8-H11= 97.7111 H6-H8-H11=123.6743 Si2-H11-H9= 89.3517 H9-C3-H11=104.6471 H9-C4-H11=104.2734 C5-H9-H11= 89.5578 H6-H9-H11=109.9834 H7-H9-H11= 97.1305 H9-H8-H11= 78.482 Si2-H10-H11= 71.9766 H10-C3-H11=106.871 C4-H10-H11= 67.115 C5-H10-H11= 90.8616 H7-H10-H11=112.4763 H8-H11-H10= 92.5953 H9-H10-H11= 77.9711 C1-Si2-F12=109.9291 C1-C3-F12= 60.8046 C3-Si2-F12=109.7703 C4-C1-F12= 91.8034 C4-Si2-F12=124.9185 C4-C3-F12=119.2923 C5-C1-F12=105.6397 C5-Si2-F12=111.1189 C5-C3-F12= 83.9589 H6-C1-F12=132.0414 H7-C1-F12= 86.1571 H7-C3-F12= 75.3827 H8-C1-F12=105.8053 H8-C3-F12=127.692 H9-C3-F12=132.2649 C1-F12-H10= 73.6729 H10-Si2-F12= 85.0192 C3-H10-F12= 81.3169 C4-H10-F12=100.4467 C5-H10-F12= 77.4062 H7-H10-F12= 75.766 H9-H10-F12=123.7098 H11-Si2-F12=117.0993 H11-C3-F12=123.0573 H11-H10-F12=100.4129 C1-Si2-C13=116.8824 C3-Si2-C13=116.9887 C4-Si2-C13=125.7326 C5-Si2-C13=139.1693 H10-Si2-C13=129.9344 H11-Si2-C13= 94.3004 C1-F12-C13= 68.4628 F12-Si2-C13=106.5138 C3-F12-C13= 68.5594 H10-F12-C13= 88.4861 C1-Si2-C14=101.3736 C3-Si2-C14=145.8976 C4-Si2-C14=143.3703 C5-Si2-C14=134.0364 H10-Si2-C14=154.9911 H11-Si2-C14=123.3017 F12-Si2-C14= 91.16 Si2-C13-C14=114.7876 F12-C13-C14= 95.7767 C1-F12-H15= 87.7544 Si2-F12-H15= 78.4097 C3-F12-H15=112.5206 H10-F12-H15=132.622 Si2-C13-H15= 99.0918 F12-C13-H15= 71.9641 Si2-C14-H15= 90.8597 F12-H15-C14= 99.4976 C13-C14-H15=111.2458 Si2-C13-H16=142.5055 F12-C13-H16=119.5048 Si2-C14-H16=147.5967 C13-C14-H16=111.3874 F12-H15-H16=130.1072 C13-H15-H16= 66.2999 H15-C14-H16=107.5846 Si2-C13-H17= 99.3401 F12-C13-H17= 94.8212 Si2-C14-H17= 91.3775 C13-C14-H17=111.5713 F12-H15-H17= 99.6409 C13-H15-H17= 66.4033 H15-C14-H17=107.4659 C13-H16-H17= 66.3493 H16-C14-H17=107.3713 H15-H17-H16= 60.0516 C1-Si2-H18=141.9419 C3-Si2-H18=102.9903 C4-Si2-H18=125.6888 C5-Si2-H18=154.2828 H10-Si2-H18=108.2426 H11-Si2-H18= 80.7577 F12-Si2-H18= 93.8921 Si2-C13-H18=107.9471 F12-C13-H18= 90.6507 Si2-H18-C14= 76.9405 C14-C13-H18=109.9492 Si2-H18-H15= 76.7753 F12-H15-H18= 66.0361 H15-C13-H18= 95.5978 H15-C14-H18= 96.468 Si2-H18-H16=101.7634 H16-C13-H18= 93.9811 H16-C14-H18= 94.9398 H15-H16-H18= 70.3256 H17-C13-H18=137.5743 H17-C14-H18=139.8546 H17-H15-H18= 89.9603 H17-H16-H18= 90.7671 C1-Si2-H19=102.7754 C3-Si2-H19=100.4495 C4-Si2-H19=101.0882 C5-Si2-H19=115.8179 H10-Si2-H19=121.0839 H11-Si2-H19= 80.2851 F12-Si2-H19=131.7441 Si2-C13-H19=107.7793 F12-C13-H19=141.4386 Si2-H19-C14= 76.9089 C14-C13-H19=110.2181 H15-C13-H19=137.9586 H15-C14-H19=139.4525 Si2-H19-H16=101.6054 H16-C13-H19= 94.4001 H16-C14-H19= 95.1675 H15-H16-H19= 90.4686 Si2-H19-H17= 76.9666 H17-C13-H19= 95.7021 H17-C14-H19= 96.6122 H15-H17-H19= 89.7266 H17-H16-H19= 70.3781 Si2-H19-H18= 69.1071 H18-C13-H19=105.7376 C14-H18-H19= 66.4153 H15-H18-H19= 90.2506 H16-H18-H19= 69.914 H17-H19-H18= 90.0604 Si2-C1-H20=114.2658 C3-C1-H20=139.2382 C3-Si2-H20=113.1204 C4-C1-H20=145.1838 C4-Si2-H20= 82.5177 C5-C1-H20=112.6607 Si2-H20-C5= 68.8791 C3-C5-H20=103.1068 C4-C5-H20=133.8901 H6-C1-H20=103.7645 Si2-H20-H6= 89.8892 C4-H6-H20= 90.0501 H6-C5-H20=103.2921 H7-C1-H20= 90.7476 Si2-H20-H7= 75.755 C3-H7-H20= 89.1352 C4-H7-H20= 97.3389 H7-C5-H20= 88.5515 H6-H7-H20= 77.5339 H8-C1-H20=160.7863 H8-C5-H20=124.3493 H8-H6-H20= 97.26 H9-C5-H20=158.3468 H9-H6-H20=110.6971 H9-H7-H20=123.1514 H10-Si2-H20=111.2397 H10-C5-H20=105.2072 H10-H7-H20=102.2653 H11-Si2-H20=132.0826 F12-C1-H20= 84.5968 F12-Si2-H20= 88.6939 C3-F12-H20= 78.4378 C5-H20-F12= 87.0242 H6-H20-F12=110.3833 H7-H20-F12= 79.3676 H10-F12-H20= 90.3538 C13-Si2-H20=117.4353 C13-F12-H20= 81.5011 C14-Si2-H20= 93.3287 H15-F12-H20= 85.7441 H18-Si2-H20=140.5082 H19-Si2-H20=113.1635 Si2-C1-H21=109.7035 C3-C1-H21=112.4133 C3-Si2-H21=100.8259 C4-C1-H21=100.4153 C4-Si2-H21= 68.1787 C3-C4-H21= 93.5626 C5-C1-H21=110.03 Si2-H21-C5= 70.4237 C3-C5-H21= 91.9055 C4-C5-H21=101.6891 H6-C1-H21= 89.4807 Si2-H21-H6= 96.8 C4-H6-H21= 77.6006 H6-C5-H21= 90.7523 H7-C1-H21=136.4957 H7-C4-H21= 72.4043 H7-C5-H21=135.4679 H7-H6-H21= 91.7814 C1-H21-H8= 79.7558 Si2-H21-H8= 72.0054 C3-H8-H21= 84.8034 C4-H8-H21= 84.9541 H8-C5-H21= 80.2995 H8-H6-H21= 69.3879 H9-C4-H21=152.4002 H9-C5-H21=127.3435 H9-H6-H21=102.4534 H9-H8-H21=116.7976 H10-Si2-H21=116.5462 H10-C4-H21=110.1905 H10-C5-H21=109.0203 H11-Si2-H21=107.1026 H11-C4-H21=103.285 H11-H8-H21=101.0809 F12-C1-H21=133.7817 F12-Si2-H21=128.8656 C13-Si2-H21= 93.9549 C14-Si2-H21= 84.8842 H18-Si2-H21=118.2439 H19-Si2-H21= 78.1906 H20-C1-H21=106.9829 Si2-H21-H20= 71.2508 C4-H21-H20= 92.2623 C5-H21-H20= 67.3005 H6-H21-H20= 77.1979 H7-H20-H21= 92.0669 H8-H21-H20=114.1078 F12-H20-H21=100.3361 Dihedral angles: C4-C3-Si2-C1= 9.95 C5-C1-Si2-C3= 15.28 C4-C5-C1-Si2= -37.31 C3-C4-C5-C1= 48.36 C5-C4-C3-Si2= -33.47 H6-C1-Si2-C3= 3.95 C4-H6-C1-Si2= -11.96 C3-C4-H6-C1= 25.24 H6-C4-C3-Si2= -28.12 H6-C5-C1-Si2=-160.5 H6-C5-C3-C1= 121.24 H6-C5-C3-Si2= 132.76 H6-C5-C4-C1= 123.71 H6-C5-C4-Si2= 149.12 H6-C5-C4-C3= 172.07 H7-C1-Si2-C3= 43.65 C4-H7-C1-Si2= -64.91 C3-C4-H7-C1= 77.09 H7-C4-C3-Si2= -60.59 H7-C5-C1-Si2= 81.56 H7-C5-C3-C1=-108.89 H7-C5-C3-Si2= -97.37 H7-C5-C4-C1=-119. H7-C5-C4-Si2= -93.59 H7-C5-C4-C3= -70.64 H6-H7-C1-Si2=-137.22 H6-H7-C1-C3=-107.41 H6-H7-C3-Si2= 92.52 H6-H7-C4-C1= 72.85 H6-H7-C4-Si2= 112.72 H6-H7-C4-C3= 149.93 H7-C5-H6-C1= 119.47 H7-C5-H6-C4=-118.73 H8-C3-Si2-C1= 38.71 H8-C4-C1-Si2=-101.5 H8-C4-C3-C1= 92.86 H8-C4-C3-Si2= 85.41 H8-C5-C1-Si2= -64.53 C3-H8-C5-C1= 77.02 C5-H8-C3-Si2= -61.95 H8-C4-C5-C1= -70.84 H8-C4-C5-Si2= -96.26 H8-C4-C5-C3=-119.2 H8-H6-C1-Si2= -39.37 C3-H8-H6-C1= 51.13 H6-H8-C3-Si2= -66.24 H8-C4-H6-C1= -94.85 H8-C5-H6-C1= -99.28 H6-C5-H8-C3=-170.36 H8-C4-C5-H6= 52.87 H8-C3-C1-H7= 89.52 H8-C4-H7-C1= -52.41 H8-C4-H7-C3=-129.5 H8-C5-H7-C1= 125.59 H7-C5-H8-C3= -52.21 H8-C4-C5-H7= 170.16 H8-H6-H7-C1= 71.81 H7-H6-H8-C3= -12.79 H8-C4-H7-H6= 20.44 H8-C5-H7-H6=-113.17 H9-C3-Si2-C1= -3.41 H9-C4-C1-Si2= 128.94 H9-C4-C3-C1=-149.41 H9-C4-C3-Si2=-156.86 H9-C5-C1-Si2= -32.04 C3-H9-C5-C1= 25.26 C5-H9-C3-Si2= -7.12 H9-C4-C5-C1= 172.14 H9-C4-C5-Si2= 146.72 H9-C4-C5-C3= 123.78 H9-H6-C1-Si2= -2.99 C3-H9-H6-C1= 0.46 H6-H9-C3-Si2= 1.91 H9-C4-H6-C1= 158.33 H9-C5-H6-C1=-146.8 H6-C5-H9-C3= 158.19 H9-C4-C5-H6= -64.15 H9-H7-C1-Si2= -69.16 C3-H9-H7-C1= 51.1 H7-H9-C3-Si2= -34.43 H9-C4-H7-C1=-170.4 H9-C4-H7-C3= 112.51 H9-C5-H7-C1= 140.54 H7-C5-H9-C3= -94.81 H9-C4-C5-H7= 53.14 H9-H7-H6-C1=-105.2 H6-H7-H9-C3= 114.84 H9-C4-H7-H6= -97.55 H9-C5-H7-H6= -98.22 H9-H8-C1-Si2= 89.01 H9-H8-C3-C1=-107.52 H9-H8-C3-Si2=-134.33 H9-C4-H8-C1= 153.57 H9-C4-H8-C3=-121.02 H9-H8-C5-C1= 149.69 H9-H8-C5-Si2= 110.94 H9-H8-C5-C3= 72.67 H9-C4-H8-C5= 119.96 H9-H8-H6-C1= 114.71 H9-C4-H8-H6= 98.15 H9-H8-C5-H6= -97.69 H8-H9-H7-C1= -13.04 H7-H9-H8-C3= 72.08 H9-H8-C5-H7= 20.46 H9-H8-H6-H7= 50.79 H10-C3-Si2-C1=-107.5 C4-H10-Si2-C1= 36.48 H10-C3-C4-C1= 108.74 H10-C3-C4-Si2= 116.19 H10-Si2-C1-C5= -9.07 H10-C3-C5-C1= 117.57 H10-C3-C5-Si2= 106.06 H10-C4-C5-C1= 76.94 C5-C4-H10-Si2= -60.56 H10-C3-C4-C5= 82.72 H10-Si2-C1-H6= -20.4 H10-C3-C1-H6= -86.92 H10-C4-H6-C1= 62.35 H6-C4-H10-Si2= -72.77 H10-C3-C4-H6= 88.07 H10-C5-H6-C1=-153.96 H10-Si2-C5-H6=-150.69 H10-C3-C5-H6=-121.18 H10-C4-C5-H6=-159.35 H10-Si2-C1-H7= 19.3 H10-C3-C1-H7= -42.33 H10-C4-H7-C1= 100.11 H7-C4-H10-Si2= -79.46 H10-C3-C4-H7= 55.6 H10-H7-C5-C1= -88.49 H10-Si2-C5-H7= 61.35 H10-C3-C5-H7= 8.69 H10-C4-C5-H7= -42.06 H10-H7-H6-C1= -71.94 H6-H7-H10-Si2= 74.79 H10-C3-H7-H6=-155.87 H10-C4-H7-H6= 172.95 H10-H7-C5-H6= 150.26 H10-Si2-C1-H8= -53.17 H10-C3-H8-C1= 103.67 H10-C4-H8-C1= -99.48 H8-C4-H10-Si2= 74.16 H10-C3-C4-H8=-158.4 H10-C5-H8-C1= -91.61 H10-Si2-C5-H8= -75.22 H10-C3-H8-C5= 68.52 H10-C4-H8-C5=-133.09 H10-C3-H8-H6= 64.24 H10-C4-H8-H6=-154.91 H10-C5-H8-H6= 155.77 H10-H7-C1-H8= 61.31 H10-H7-C5-H8= 37.09 H10-H7-H6-H8= -0.13 H9-H10-Si2-C1= 33.04 H9-C4-H10-Si2=-172.35 H10-C3-C4-H9= -40.67 H10-H9-C5-C1= 51.27 C5-H9-H10-Si2= -33.11 H10-C3-H9-C5= 106.05 H10-C4-H9-C5= 104.36 H10-H9-H6-C1= 25.17 H6-H9-H10-Si2= -34.93 H10-C3-H9-H6= 115.08 H10-C4-H9-H6= 129.39 H10-H9-C5-H6=-175.8 H10-H9-H7-C1= 78.82 H7-H9-H10-Si2= -59.04 H10-C3-H9-H7= 78.74 H10-C4-H9-H7= 81.82 H10-H9-C5-H7= -68.8 H10-H9-H7-H6= 142.55 H10-H9-H8-C1= -60.89 H8-H9-H10-Si2= 31.32 H10-C3-H8-H9= -3.85 H10-C4-H9-H8=-137.21 H10-H9-H8-C5= -76.93 H10-H9-H8-H6=-104.27 H11-C3-Si2-C1= 132.95 H11-C4-C1-Si2= -12.81 H11-C3-C4-C1=-132.06 H11-C3-C4-Si2=-124.62 H11-Si2-C1-C5= 33.1 H11-C3-C5-C1= -98.87 H11-C3-C5-Si2=-110.39 H11-C4-C5-C1= 34.72 C5-C4-H11-Si2= -10.15 H11-C3-C4-C5=-158.09 H11-Si2-C1-H6= 21.78 H11-C3-C1-H6= 108.38 H11-C4-H6-C1= -8.1 H6-C4-H11-Si2= 16.58 H11-C3-C4-H6=-152.74 H11-Si2-C5-H6=-110.43 H11-C3-C5-H6= 22.37 H11-C4-C5-H6= 158.43 H11-Si2-C1-H7= 61.48 H11-C3-C1-H7= 152.97 H11-C4-H7-C1= 79.99 H7-C4-H11-Si2= -45.65 H11-C3-C4-H7= 174.79 H11-Si2-C5-H7= 101.6 H11-C3-C5-H7= 152.24 H11-C4-C5-H7= -84.28 H11-C3-H7-H6= -42.65 H11-C4-H7-H6= 152.83 H8-H11-Si2-C1= 12.92 H11-C3-H8-C1=-141.97 H11-C4-H8-C1=-102.21 H8-C4-H11-Si2= 104. H11-C3-C4-H8= -39.21 H11-H8-C5-C1= 75.72 C5-H8-H11-Si2= -39.85 H11-C3-H8-C5=-177.12 H11-C4-H8-C5=-135.82 H11-H8-H6-C1= 51.89 H6-H8-H11-Si2= -44.27 H11-C3-H8-H6= 178.59 H11-C4-H8-H6=-157.63 H11-H8-C5-H6=-171.66 H11-H8-C1-H7= -90.13 H11-H8-C5-H7= -53.51 H11-H8-H6-H7= -12.03 H9-H11-Si2-C1= -25.21 H9-C4-H11-Si2=-149.53 H11-C3-C4-H9= 78.52 H11-H9-C5-C1= 12.86 C5-H9-H11-Si2= 8.92 H11-C3-H9-C5=-146.77 H11-C4-H9-C5= 149.69 H11-H9-H6-C1= -15.82 H6-H9-H11-Si2= 23.53 H11-C3-H9-H6=-137.74 H11-C4-H9-H6= 174.71 H11-H9-C5-H6= 145.79 H11-H9-H7-C1= 48.77 H7-H9-H11-Si2= -16.33 H11-C3-H9-H7=-174.08 H11-C4-H9-H7= 127.14 H11-H9-C5-H7=-107.21 H11-H9-H7-H6= 112.51 H9-H8-H11-Si2=-104.44 H11-C3-H8-H9= 110.5 H11-C4-H9-H8= -91.88 H11-H8-H9-C5= 103.59 H11-H8-H9-H6= 130.93 H11-H8-H9-H7= 97.54 H11-H10-Si2-C1= 107.78 H11-C3-H10-Si2= 124.41 H11-H10-C4-C1=-103.69 H11-H10-C4-Si2= -77.88 H11-C3-H10-C4=-122.47 H11-H10-C5-C1= -74.67 H11-H10-Si2-C5= 102.39 H11-C3-H10-C5=-158.48 H11-H10-C4-C5=-138.44 H11-H10-C4-H6=-150.65 H11-H10-C5-H6= 81.25 H11-H10-H7-C1= -46.38 H11-C3-H10-H7=-161.88 H11-H10-C4-H7=-157.34 H11-H10-H7-C5= -3.88 H11-H10-H7-H6= 15.36 H10-H11-H8-C1= 57.79 H8-H11-H10-Si2= -75.27 H11-H10-C4-H8= -3.72 H10-H11-H8-C5= 25.95 H10-H11-H8-H6= 21.52 H8-H11-H10-H7= -17.06 H11-C3-H10-H9=-105. H11-H10-C4-H9= 109.77 H11-H10-H9-C5=-102.83 H11-H10-H9-H6=-104.66 H11-H10-H9-H7=-128.76 H10-H11-H8-H9= -38.65 F12-Si2-C3-C1= 113.9 F12-Si2-C1-C4=-119.94 F12-C3-C4-C1= 23.02 F12-Si2-C3-C4= 123.86 F12-Si2-C1-C5= -98.5 F12-C3-C5-C1= 42.75 F12-Si2-C3-C5= 104.46 F12-C1-C5-C4= -70.41 F12-Si2-C5-C4=-122.07 F12-C3-C4-C5= -3.01 F12-Si2-C1-H6=-109.82 F12-C3-C1-H6=-143.02 F12-C1-H6-C4= -54.29 F12-Si2-C4-H6= 88.52 F12-C3-C4-H6= 2.35 F12-C1-C5-H6= 166.4 F12-Si2-C5-H6= 133.36 F12-C3-C5-H6= 163.99 F12-Si2-C1-H7= -70.12 F12-C3-C1-H7= -98.42 F12-Si2-C3-H7= 81.43 F12-C1-H7-C4= -94.98 F12-Si2-C4-H7= 45.2 F12-C3-C4-H7= -30.13 F12-C1-C5-H7= 48.46 F12-Si2-C5-H7= -14.6 F12-C3-C5-H7= -66.14 F12-C1-H7-H6=-167.3 F12-C3-H7-H6= 125.49 F12-Si2-C1-H8=-142.59 F12-C3-H8-C1= -8.78 F12-Si2-C3-H8= 152.62 F12-C1-C4-H8=-128.95 F12-Si2-C4-H8=-178.93 F12-C3-C4-H8= 115.88 F12-C1-C5-H8= -97.62 F12-Si2-C5-H8=-151.17 F12-C3-H8-C5= -43.92 F12-C1-H6-H8= -81.71 F12-C3-H8-H6= -48.21 F12-Si2-C3-H9= 110.5 F12-C1-C4-H9= 101.49 F12-Si2-C4-H9= -28.37 F12-C3-C4-H9=-126.4 F12-C1-C5-H9= -65.13 F12-Si2-C5-H9=-107.15 F12-C3-H9-C5= 35.26 F12-C1-H6-H9= -45.33 F12-C3-H9-H6= 44.29 F12-C1-H7-H9= -99.23 F12-C3-H9-H7= 7.95 F12-C1-H8-H9= 69.4 F12-C3-H8-H9=-116.3 F12-H10-C3-C1= -48.14 F12-Si2-C3-H10= 6.4 F12-H10-C4-C1= -6.71 F12-Si2-H10-C4= 145.81 F12-H10-C3-C4=-116.62 H10-F12-C1-C5= 28.04 F12-Si2-H10-C5= 114.72 F12-H10-C3-C5= -80.6 F12-H10-C4-C5= -41.46 H10-F12-C1-H6= 36.41 F12-H10-C4-H6= -53.66 F12-H10-C5-H6=-178.27 F12-H10-H7-C1= 49.17 F12-Si2-H10-H7= 93.9 F12-H10-C3-H7= -77.21 F12-H10-C4-H7= -60.36 F12-H10-H7-C5= 91.68 F12-H10-H7-H6= 110.92 H10-F12-C1-H8= -23.45 F12-H10-C3-H8=-131.26 F12-H10-C4-H8= 93.27 F12-H10-C5-H8= 122.51 H9-H10-F12-C1= -7.94 F12-Si2-H10-H9= 142.37 F12-H10-C3-H9=-134.08 F12-H10-C4-H9=-153.24 F12-H10-H9-C5= -8.25 F12-H10-H9-H6= -10.07 F12-H10-H9-H7= -34.17 F12-H10-H9-H8= 56.18 F12-Si2-C3-H11=-113.15 F12-C1-C4-H11= -40.26 F12-Si2-H11-C4= 114.13 F12-C3-H11-C4=-154. F12-C1-H8-H11= -8.88 F12-Si2-H11-H8= 140.77 F12-C3-H11-H8=-136.51 F12-Si2-H11-H9= 102.63 F12-C3-H11-H9= 178.21 H11-H10-F12-C1= 74.47F12-Si2-H10-H11=-142.89 F12-H10-C3-H11= 120.91 F12-H10-H11-C4= -97.04 F12-H10-H11-H8= -95.85 F12-H10-H11-H9=-122.53 C13-Si2-C3-C1=-124.63 C13-Si2-C1-C4= 118.54 C13-Si2-C3-C4=-114.68 C13-Si2-C1-C5= 139.98 C13-Si2-C3-C5=-134.08 C13-Si2-C5-C4= 82. C13-Si2-C1-H6= 128.66 C13-Si2-C4-H6=-113.15 C13-Si2-C5-H6= -22.57 C13-Si2-C1-H7= 168.36 C13-Si2-C3-H7=-157.11 C13-Si2-C4-H7=-156.48 C13-Si2-C5-H7=-170.53 C13-Si2-C1-H8= 95.89 C13-Si2-C3-H8= -85.92 C13-Si2-C4-H8= -20.61 C13-Si2-C5-H8= 52.91 C13-Si2-C3-H9=-128.04 C13-Si2-C4-H9= 129.96 C13-Si2-C5-H9= 96.93 C13-Si2-C3-H10= 127.87 C13-Si2-H10-C4=-106.78 C13-Si2-H10-C5=-137.87 C13-Si2-H10-H7=-158.69 C13-Si2-H10-H9=-110.23 C13-Si2-C3-H11= 8.32 C13-Si2-H11-C4=-134.85 C13-Si2-H11-H8=-108.22 C13-Si2-H11-H9=-146.35C13-Si2-H10-H11= -35.48 C13-Si2-F12-C1= 127.53 C13-F12-C3-C1= -77.19 C13-Si2-F12-C3=-127.56 C13-F12-C1-C4= 89.73 C13-F12-C3-C4=-100.63 C13-F12-C1-C5= 122.98 C13-F12-C3-C5=-102.38 C13-F12-C1-H6= 131.34 C13-F12-C1-H7= 143.91 C13-F12-C3-H7=-123.78 C13-F12-C1-H8= 71.49 C13-F12-C3-H8= -67.91 C13-F12-C3-H9=-130.68C13-Si2-F12-H10=-130.26 C13-F12-H10-C3= -24.77 C13-F12-H10-C4= -61.91 C13-F12-H10-C5= -82.05 C13-F12-H10-H7=-104.27 C13-F12-H10-H9= -75.92 C13-F12-C3-H11= 51.66C13-F12-H10-H11= 6.49 C14-Si2-C3-C1=-121.4 C14-Si2-C1-C4= 144.61 C14-Si2-C3-C4=-111.45 C14-Si2-C1-C5= 166.06 C14-Si2-C3-C5=-130.85 C14-Si2-C5-C4= 124.12 C14-Si2-C1-H6= 154.73 C14-Si2-C4-H6= -80.1 C14-Si2-C5-H6= 19.56 C14-Si2-C1-H7=-165.57 C14-Si2-C3-H7=-153.88 C14-Si2-C4-H7=-123.42 C14-Si2-C5-H7=-128.41 C14-Si2-C1-H8= 121.96 C14-Si2-C3-H8= -82.69 C14-Si2-C4-H8= 12.45 C14-Si2-C5-H8= 95.03 C14-Si2-C3-H9=-124.81 C14-Si2-C4-H9= 163.01 C14-Si2-C5-H9= 139.05 C14-Si2-C3-H10= 131.1 C14-Si2-H10-C4=-132.17 C14-Si2-H10-C5=-163.25 C14-Si2-H10-H7= 175.93 C14-Si2-H10-H9=-135.61 C14-Si2-C3-H11= 11.55 C14-Si2-H11-C4=-134.57 C14-Si2-H11-H8=-107.93 C14-Si2-H11-H9=-146.06C14-Si2-H10-H11= -60.86 C14-Si2-F12-C1= 102.54 C14-Si2-F12-C3=-152.54C14-Si2-F12-H10=-155.24 C14-C13-Si2-C1= 62.71 C14-C13-Si2-C3= 176.27 C14-C13-Si2-C4= 137.84 C14-C13-Si2-C5= 96.04C14-C13-Si2-H10=-158.05C14-C13-Si2-H11= 179.5 C14-C13-F12-C1= 95.74C14-C13-Si2-F12= -60.58 C14-C13-F12-C3= 159.03 C14-C13-F12-H10= 168.77 H15-F12-Si2-C1=-101.42 H15-F12-C3-C1= -72.28 H15-F12-Si2-C3= 153.67 H15-F12-C1-C4= 130.66 H15-F12-Si2-C4=-172.11 H15-F12-C3-C4= -95.72 H15-F12-C1-C5= 163.9 H15-F12-Si2-C5=-137.74 H15-F12-C3-C5= -97.47 H15-F12-C1-H6= 172.27 H15-F12-C1-H7=-175.17 H15-F12-C3-H7=-118.86 H15-F12-C1-H8= 112.41 H15-F12-C3-H8= -62.99 H15-F12-C3-H9=-125.76H15-F12-Si2-H10= 156.37 H15-F12-H10-C3= -27.82 H15-F12-H10-C4= -64.96 H15-F12-H10-C5= -85.1 H15-F12-H10-H7=-107.32 H15-F12-H10-H9= -78.97H15-F12-Si2-H11= 129.97 H15-F12-C3-H11= 56.58 H15-F12-H10-H11= 3.44 H15-C13-Si2-C1= 86.76 H15-C13-Si2-C3=-159.69 H15-C13-Si2-C4= 161.88 H15-C13-Si2-C5= 120.08H15-C13-Si2-H10=-134.01 H15-C13-Si2-H11=-156.45 H15-C13-F12-C1= 110.19H15-C13-Si2-F12= -36.54 H15-C13-F12-C3= 173.48H15-C13-F12-H10=-176.78 H15-C14-Si2-C1= 107.59 H15-C14-Si2-C3=-132.31 H15-C14-Si2-C4= 167.68 H15-C14-Si2-C5= 118.38 H15-C14-Si2-H10= -83.69H15-C14-Si2-H11=-126.96 C14-H15-F12-C1= -40.12 H15-C14-Si2-F12= -3.01 C14-H15-F12-C3= 14.2 C14-H15-F12-H10= 25.14 H15-C14-C13-Si2= 59.75H15-C14-C13-F12= 30.63 H16-C13-Si2-C1= 62.89 H16-C13-Si2-C3= 176.44 H16-C13-Si2-C4= 138.01 H16-C13-Si2-C5= 96.21 H16-C13-Si2-H10=-157.88H16-C13-Si2-H11= 179.68 H16-C13-F12-C1= 110.92 H16-C13-Si2-F12= -60.41 H16-C13-F12-C3= 174.21H16-C13-F12-H10=-176.05 H16-C14-Si2-C1=-126.43 H16-C14-Si2-C3= -6.33 H16-C14-Si2-C4= -66.35 H16-C14-Si2-C5=-115.64H16-C14-Si2-H10= 42.29H16-C14-Si2-H11= -0.98 H16-C14-Si2-F12= 122.97H16-C14-C13-Si2= 179.78H16-C14-C13-F12= 150.66 H16-H15-F12-C1= -61.92H16-H15-F12-Si2= -24.81 H16-H15-F12-C3= -7.6 H16-H15-F12-H10= 3.34H16-H15-C13-Si2=-160.5 H16-H15-C13-F12= 179.14 H16-C14-H15-F12=-151.27H16-C14-H15-C13=-122.25 H17-C13-Si2-C1= 38.61 H17-C13-Si2-C3= 152.17 H17-C13-Si2-C4= 113.74 H17-C13-Si2-C5= 71.94 H17-C13-Si2-H10= 177.85H17-C13-Si2-H11= 155.4 H17-C13-F12-C1= 67.98 H17-C13-Si2-F12= -84.68 H17-C13-F12-C3= 131.28H17-C13-F12-H10= 141.01 H17-C14-Si2-C1= 0.09 H17-C14-Si2-C3= 120.2 H17-C14-Si2-C4= 60.18 H17-C14-Si2-C5= 10.88H17-C14-Si2-H10= 168.82H17-C14-Si2-H11= 125.54 H17-C14-Si2-F12=-110.51H17-C14-C13-Si2= -60.25H17-C14-C13-F12= -89.37 H17-H15-F12-C1= -3.3 H17-H15-F12-Si2= 33.8 H17-H15-F12-C3= 51.02 H17-H15-F12-H10= 61.96H17-H15-C13-Si2= -94.37H17-H15-C13-F12=-114.74 H17-C14-H15-F12= 93.39H17-C14-H15-C13= 122.4 H17-H16-C13-Si2= -33.41 H17-H16-C13-F12= -67.14H17-C14-H16-C13=-122.43H16-H17-H15-F12=-131.04 H16-H17-H15-C13= -75.28H17-C14-H16-H15= 115.41 H18-Si2-C3-C1=-147.07 H18-Si2-C1-C4= 114.59 H18-Si2-C3-C4=-137.12 H18-Si2-C1-C5= 136.04 H18-Si2-C3-C5=-156.51 H18-Si2-C5-C4= 43.77 H18-Si2-C1-H6= 124.71 H18-Si2-C4-H6=-144.37 H18-Si2-C5-H6= -60.79 H18-Si2-C1-H7= 164.41 H18-Si2-C3-H7=-179.54 H18-Si2-C4-H7= 172.31 H18-Si2-C5-H7= 151.24 H18-Si2-C1-H8= 91.94 H18-Si2-C3-H8=-108.35 H18-Si2-C4-H8= -51.82 H18-Si2-C5-H8= 14.68 H18-Si2-C3-H9=-150.47 H18-Si2-C4-H9= 98.74 H18-Si2-C5-H9= 58.7 H18-Si2-C3-H10= 105.43 H18-Si2-H10-C4=-121.73 H18-Si2-H10-C5=-152.81 H18-Si2-H10-H7=-173.63 H18-Si2-H10-H9=-125.17 H18-Si2-C3-H11= -14.12 H18-Si2-H11-C4=-156.22 H18-Si2-H11-H8=-129.58 H18-Si2-H11-H9=-167.71H18-Si2-H10-H11= -50.42 H18-Si2-F12-C1= 149.79 H18-Si2-F12-C3=-105.3 H18-Si2-F12-H10=-108. H18-C13-Si2-C1=-174.29 H18-C13-Si2-C3= -60.73 H18-C13-Si2-C4= -99.16 H18-C13-Si2-C5=-140.96 H18-C13-Si2-H10= -35.05H18-C13-Si2-H11= -57.5 H18-C13-F12-C1=-154.13 H18-C13-Si2-F12= 62.42 H18-C13-F12-C3= -90.84H18-C13-F12-H10= -81.11 C14-H18-Si2-C1= 41.89 C14-H18-Si2-C3= 160.7 C14-H18-Si2-C4= 132.97 C14-H18-Si2-C5= 105.24C14-H18-Si2-H10=-174.01C14-H18-Si2-H11= 155.18 C14-H18-Si2-F12= -87.98H18-C13-C14-Si2=-121.92 H15-H18-Si2-C1= 67.89 H15-H18-Si2-C3=-173.31 H15-H18-Si2-C4= 158.97 H15-H18-Si2-C5= 131.23 H15-H18-Si2-H10=-148.02H15-H18-Si2-H11=-178.83 H18-H15-F12-C1= -88.93 H15-H18-Si2-F12= -61.99 H18-H15-F12-C3= -34.6 H18-H15-F12-H10= -23.66 H18-C13-H15-F12= -88.86H15-C14-H18-Si2= 86.63H18-C14-H15-F12= -53.98 H18-C13-C14-H15= -62.17 H16-H18-Si2-C1= 35.32 H16-H18-Si2-C3= 154.13 H16-H18-Si2-C4= 126.4 H16-H18-Si2-C5= 98.67H16-H18-Si2-H10= 179.42 H16-H18-Si2-H11= 148.61H16-H18-Si2-F12= -94.55H16-C14-H18-Si2=-165.01 H18-C13-C14-H16= 57.86H15-H16-H18-Si2= 53.25H18-H16-H15-F12= -26.42 H18-C13-H15-H16= 90.28H18-C14-H16-H15= -98.4 H17-C14-H18-Si2= -40.45 H18-C13-C14-H17= 177.83H17-H15-H18-Si2= -68.75H18-C13-H15-H17= 156.4 H18-C14-H17-H15= 123.79H17-H16-H18-Si2= -4.33H18-C13-H16-H17=-160.15 H18-C14-H17-H16=-120.72H18-H16-H17-H15= 66.63 H19-Si2-C3-C1=-104.31 H19-Si2-C1-C4= 96.12 H19-Si2-C3-C4= -94.36 H19-Si2-C1-C5= 117.56 H19-Si2-C3-C5=-113.76 H19-Si2-C5-C4= 69.47 H19-Si2-C1-H6= 106.24 H19-Si2-C4-H6=-106.84 H19-Si2-C5-H6= -35.09 H19-Si2-C1-H7= 145.94 H19-Si2-C3-H7=-136.79 H19-Si2-C4-H7=-150.17 H19-Si2-C5-H7= 176.95 H19-Si2-C1-H8= 73.47 H19-Si2-C3-H8= -65.6 H19-Si2-C4-H8= -14.3 H19-Si2-C5-H8= 40.38 H19-Si2-C3-H9=-107.72 H19-Si2-C4-H9= 136.27 H19-Si2-C5-H9= 84.4 H19-Si2-C3-H10= 148.19 H19-Si2-H10-C4= -77.49 H19-Si2-H10-C5=-108.57 H19-Si2-H10-H7=-129.39 H19-Si2-H10-H9= -80.93 H19-Si2-C3-H11= 28.64 H19-Si2-H11-C4=-113.71 H19-Si2-H11-H8= -87.08 H19-Si2-H11-H9=-125.21H19-Si2-H10-H11= -6.18 H19-Si2-F12-C1= 129.7 H19-Si2-F12-C3=-125.38H19-Si2-F12-H10=-128.08 H19-C13-Si2-C1= -60.51 H19-C13-Si2-C3= 53.05 H19-C13-Si2-C4= 14.62 H19-C13-Si2-C5= -27.18 H19-C13-Si2-H10= 78.73H19-C13-Si2-H11= 56.28 H19-C13-F12-C1= -37.43 H19-C13-Si2-F12= 176.2 H19-C13-F12-C3= 25.86H19-C13-F12-H10= 35.6 C14-H19-Si2-C1= 93.79 C14-H19-Si2-C3=-167.06 C14-H19-Si2-C4= 158.6 C14-H19-Si2-C5= 127.17C14-H19-Si2-H10=-152.04C14-H19-Si2-H11=-156.15 C14-H19-Si2-F12= -38.33H19-C13-C14-Si2= 121.9 H19-Si2-F12-H15= 28.29 H19-C13-H15-F12= 150.1 H15-C14-H19-Si2= 39.74H19-C14-H15-F12= -30.22 H19-C13-C14-H15=-178.35 H16-H19-Si2-C1= 100.49 H16-H19-Si2-C3=-160.36 H16-H19-Si2-C4= 165.29 H16-H19-Si2-C5= 133.87H16-H19-Si2-H10=-145.35 H16-H19-Si2-H11=-149.45H16-H19-Si2-F12= -31.64H16-C14-H19-Si2= 164.65 H19-C13-C14-H16= -58.32H15-H16-H19-Si2= 4.02H19-H16-H15-F12= 9.58 H19-C13-H15-H16= -30.76H19-C14-H16-H15=-146. H17-H19-Si2-C1= 67.86 H17-H19-Si2-C3= 167.01 H17-H19-Si2-C4= 132.66 H17-H19-Si2-C5= 101.23 H17-H19-Si2-H10=-177.98H17-H19-Si2-H11= 177.91H17-H19-Si2-F12= -64.27 H17-C14-H19-Si2= -87.15H19-C13-C14-H17= 61.65H15-H17-H19-Si2= 68.09 H19-H17-H15-F12= -65.37H19-C13-H15-H17= 35.36H19-C14-H17-H15= 146.97 H17-H16-H19-Si2= -53.7 H19-C13-H16-H17= 93.71H19-C14-H17-H16= -97.54 H19-H16-H17-H15= 102.47 H18-H19-Si2-C1= 162.99 H18-H19-Si2-C3= -97.86 H18-H19-Si2-C4=-132.2 H18-H19-Si2-C5=-163.63H18-H19-Si2-H10= -82.84 H18-H19-Si2-H11= -86.95H18-H19-Si2-F12= 30.87H19-C13-H18-Si2=-115.13 C14-H18-H19-Si2= -84.46H19-C13-H18-C14= 118.96H15-H18-H19-Si2= -75.72 H19-H18-H15-F12= 100.16H19-C13-H18-H15= 143.41H19-H18-C14-H15= 159.16 H16-H18-H19-Si2=-111.9 H19-C13-H18-H16= 95.71H19-H18-C14-H16= -92.48 H19-H18-H16-H15= 115.48H19-H18-C14-H17= 32.08H19-H18-H15-H17= -0.42 H19-H18-H16-H17= 57.9 H20-C1-Si2-C3= 137.93 H20-C1-C4-Si2=-110.57 H20-C1-C4-C3=-103.06 H20-Si2-C3-C4= 26.55 H20-C1-C5-Si2=-123.72 H20-C1-C5-C3=-135.1 H20-C5-C3-Si2= -7.75 H20-C1-C5-C4=-161.03 C4-C5-H20-Si2= -14.89 H20-C5-C4-C3= 36.51 H6-H20-Si2-C3= -18.87 H20-C1-H6-C4=-149.48 C4-H6-H20-Si2= 5.37 H20-H6-C4-C3= 13.66 H20-C1-C5-H6= 75.78 H6-C5-H20-Si2=-152.74 H20-C5-H6-C4= 148.77 H20-C1-H7-C3=-144.42 H7-H20-Si2-C3= 18.64 H20-C1-H7-C4=-179.51 C4-H7-H20-Si2= -43.24 H20-H7-C4-C3= 76.87 H20-C1-C5-H7= -42.16 H7-C5-H20-Si2= 100.48 H20-C5-H7-C3=-103.03 H20-C5-H7-C4=-136.46 H20-C1-H7-H6= 108.17 H6-H7-H20-Si2=-107.61 H20-H7-H6-C4= 103.66 H20-C5-H7-H6= 103.44 H20-C1-C3-H8= 152.53 H20-Si2-C3-H8= 55.31 H20-C1-C4-H8= 147.93 H20-Si2-C4-H8= 97.95 H20-C1-C5-H8= 171.75 H8-C5-H20-Si2= -50.1 H20-C5-H8-C3= 81.56 H20-C5-C4-H8= -82.69 H20-C1-H6-H8=-176.89 H8-H6-H20-Si2= -20.07 H20-H6-H8-C3= 49.89 H20-H6-C4-H8=-106.42 H20-C5-H8-H6=-108.08 H20-H7-C3-H8= -88.93 H20-H7-C4-H8= -52.63 H20-H7-H6-H8= 97.57 H20-C1-C3-H9= 108.02 H20-Si2-C3-H9= 13.19 H20-C1-C4-H9= 18.37 H20-Si2-C4-H9=-111.49 H20-C1-C5-H9=-155.76 H9-C5-H20-Si2= 10.31 H20-C5-H9-C3= -5.18 H20-C5-C4-H9= 160.28 H20-C1-H6-H9=-140.51 H9-H6-H20-Si2= 19.67 H20-H6-H9-C3= -15.12 H20-H6-C4-H9= 146.76 H20-C5-H9-H6=-163.37 H20-C1-H7-H9= 176.23 H9-H7-H20-Si2= -48.17 H20-H7-H9-C3= 53.11 H20-H7-C4-H9=-170.62 H20-C5-H9-H7= 89.62 H20-H7-H9-H6= -61.73 H20-C1-H8-H9= -51.59 H20-C5-H8-H9= 154.23 H20-H6-H8-H9= 113.47 H20-H7-H9-H8= -11.03 H20-C1-Si2-H10= 113.58 H20-C1-C3-H10= 20.68 H20-Si2-C3-H10= -90.9 H20-C1-C4-H10= -76.64 H20-Si2-H10-C4= 59.16 H20-C1-C5-H10=-116.34 H10-Si2-H20-C5= -35.24 H20-C5-C3-H10= 98.31 H20-C5-C4-H10= 65.09 H10-Si2-H20-H6= -45.71 H20-H6-C4-H10= 50.77 H20-C1-H7-H10=-130.84 H10-Si2-H20-H7= -8.2 H20-H7-C3-H10= 126.76 H20-H7-C4-H10= 99.89 H20-C5-H7-H10=-106.3 H20-Si2-H10-H9= 55.71 H20-C5-H9-H10= 20.83 H20-H6-H9-H10= 9.59 H20-H7-H9-H10= 80.83 H20-C1-Si2-H11= 155.76 H20-C1-C3-H11=-144.02 H20-Si2-C3-H11= 149.55 H20-C1-C4-H11=-123.38 H20-Si2-H11-C4= -1.19 H11-Si2-H20-C5= 7.01 H20-C5-C3-H11=-118.14 H20-C5-C4-H11= 22.86 H11-Si2-H20-H6= -3.46 H20-H6-C4-H11= -19.68 H11-Si2-H20-H7= 34.05 H20-H7-C3-H11=-120.02 H20-H7-C4-H11= 79.77 H20-C1-H8-H11=-129.87 H20-Si2-H11-H8= 25.45 H20-C5-H8-H11= 80.26 H20-H6-H8-H11= 50.65 H20-Si2-H11-H9= -12.68 H20-C5-H9-H11= -17.58 H20-H6-H9-H11= -31.4 H20-H7-H9-H11= 50.78 H20-Si2-H10-H11= 130.46 H20-C5-H10-H11= -99.69 H20-H7-H10-H11= -66.61 H20-C1-Si2-F12= 24.16 H20-C1-C3-F12= -35.41 H20-Si2-F12-C3= 114.15 H20-F12-C3-C4= -15.32 F12-Si2-H20-C5=-119.39 H20-C5-C3-F12= 23.48 F12-H20-C5-C4= -43.34 F12-Si2-H20-H6=-129.85 H6-H20-F12-C3= 19.94 F12-H20-H6-C4= -21.2 F12-H20-C5-H6= 178.8 F12-Si2-H20-H7= -92.34 H20-H7-C3-F12= 48.11 F12-H20-H7-C4= -76.96 F12-H20-C5-H7= 72.03 F12-H20-H7-H6=-141.33 H20-F12-C3-H8= 17.41 F12-H20-C5-H8= -78.55 F12-H20-H6-H8= -46.63 H20-F12-C3-H9= -45.37 F12-H20-C5-H9= -18.14 F12-H20-H6-H9= -6.89 F12-H20-H7-H9= -81.89 H20-C1-F12-H10= 140.09 H20-Si2-F12-H10= 111.45 H20-F12-H10-C3= 56.72 H20-F12-H10-C4= 19.58 H20-C5-H10-F12= 0.79 H10-F12-H20-H6= 1.24 H20-H7-H10-F12= 28.94 H20-F12-H10-H9= 5.57 H20-F12-C3-H11= 136.98H20-F12-H10-H11= 87.98 H20-C1-Si2-C13= -97.36 C13-Si2-H20-C5= 132.64 C13-Si2-H20-H6= 122.18 C13-Si2-H20-H7= 159.69 H20-C1-F12-C13=-124.98H20-Si2-C13-F12= 97.3 C13-F12-H20-C5= 89.15 C13-F12-H20-H6= 89.66 C13-F12-H20-H7= 114.86 H20-C1-Si2-C14= -71.29 C14-Si2-H20-C5= 149.53 C14-Si2-H20-H6= 139.06 C14-Si2-H20-H7= 176.57H20-Si2-C13-C14= 36.73H20-F12-C13-C14= 78.18 H20-C1-F12-H15= -84.05H20-Si2-F12-H15= -92.18 H15-F12-H20-C5= 133.47 H15-F12-H20-H6= 133.98 H15-F12-H20-H7= 159.18H20-Si2-C13-H15= 60.77 H20-F12-C13-H15= 92.63H20-Si2-C14-H15= 85.75H20-F12-H15-C14= -61.41 H20-Si2-C13-H16= 36.9 H20-F12-C13-H16= 93.36H20-Si2-C14-H16=-148.27 H20-F12-H15-H16= -83.21H20-Si2-C13-H17= 12.63H20-F12-C13-H17= 50.43 H20-Si2-C14-H17= -21.75H20-F12-H15-H17= -24.59 H20-C1-Si2-H18=-101.31 H18-Si2-H20-C5= 146.08 H18-Si2-H20-H6= 135.61 H18-Si2-H20-H7= 173.12 H20-Si2-C13-H18= 159.72H20-F12-C13-H18=-171.69H20-Si2-H18-C14= 4.69 H20-Si2-H18-H15= 30.69H20-F12-H15-H18=-110.22H20-Si2-H18-H16= -1.88 H20-C1-Si2-H19=-119.78 H19-Si2-H20-C5= 105. H19-Si2-H20-H6= 94.54 H19-Si2-H20-H7= 132.05H20-Si2-C13-H19= -86.49H20-F12-C13-H19= -54.99 H20-Si2-H19-C14= 72.06H20-Si2-H19-H16= 78.76H20-Si2-H19-H17= 46.13 H20-Si2-H19-H18= 141.26 H21-C1-Si2-C3=-101.95 H21-C1-C4-Si2= 107.76 H21-C1-C4-C3= 115.27 H21-Si2-C3-C4= -14.53 H21-C1-C5-Si2= 117. H21-C1-C5-C3= 105.62 C5-H21-Si2-C3= 41.08 H21-C1-C5-C4= 79.69 C4-C5-H21-Si2= -63.45 H21-C5-C4-C3= 76.66 H6-H21-Si2-C3= 38.94 H21-C1-H6-C4= 103.15 C4-H6-H21-Si2= -36.47 H21-H6-C4-C3= 51.68 H21-C1-C5-H6= -43.51 H6-C5-H21-Si2=-175.23 H21-C5-H6-C4= 102.85 H21-C1-H7-C3= 99.6 H21-Si2-C3-H7= -56.96 H21-C1-H7-C4= 64.51 H21-Si2-C4-H7= -77.82 H21-C4-H7-C3= -91.27 H21-C1-C5-H7=-161.44 H7-C5-H21-Si2= 69.8 H21-C5-H7-C3= -97.59 H21-C5-H7-C4=-131.02 H21-C1-H7-H6= -7.81 H7-H6-H21-Si2= 27.91 H21-H6-H7-C3= -59.63 H21-H6-H7-C4= -75.5 H21-C5-H7-H6= 108.88 H8-H21-C1-Si2= 74.8 C3-H8-H21-C1= -36.84 H21-Si2-C3-H8= 14.23 H21-C1-C4-H8= 6.26 H21-Si2-C4-H8= 58.06 H21-H8-C4-C3= -87.82 H21-C1-C5-H8= 52.47 H8-C5-H21-Si2= -82.67 H21-C5-H8-C3= 99.33 H21-C5-C4-H8= -42.55 H21-C1-H6-H8= 75.74 H8-H6-H21-Si2= -62.66 H21-H6-H8-C3= 78.67 H21-H6-C4-H8= -68.41 H21-C5-H8-H6= -90.31 H8-H21-C1-H7= -50.77 H21-H8-C3-H7= 62.06 H21-H8-C4-H7= 38.07 H21-C1-C3-H9= -87.75 H21-Si2-C3-H9= -27.89 H21-C1-C4-H9=-123.3 H21-Si2-C4-H9=-151.38 H21-C4-H9-C3=-155.68 H21-C1-C5-H9= 84.96 H9-C5-H21-Si2= -75.25 H21-C5-H9-C3= 61.5 H21-C5-C4-H9=-159.57 H21-C1-H6-H9= 112.12 H9-H6-H21-Si2= -38.54 H21-H6-H9-C3= 25.53 H21-H6-C4-H9=-175.22 H21-C5-H9-H6= -96.69 H21-C1-H7-H9= 60.25 H21-C4-H9-H7= -56.06 H21-C5-H9-H7= 156.31 H21-H6-H7-H9=-102.8 H9-H8-H21-C1= 24.45 H9-H8-H21-Si2= 71.03 H21-H8-H9-C3= -71.25 H21-H8-C4-H9= 151.16 H21-C5-H8-H9= 172. H21-H6-H8-H9= 142.26 H21-H8-H9-H7= 0.83 H21-C1-Si2-H10=-126.3 H21-C1-C3-H10=-175.09 H21-Si2-C3-H10=-131.98 H21-C1-C4-H10= 141.69 H21-Si2-H10-C4= 14.47 H21-C4-C3-H10= 128.31 H21-C1-C5-H10= 124.37 H10-Si2-H21-C5= 20.61 H21-C5-C3-H10= 144.62 H21-C5-C4-H10= 105.24 H10-Si2-H21-H6= 18.47 H21-H6-C4-H10= 88.79 H21-C1-H7-H10= 113.18 H21-Si2-H10-H7= -37.44 H21-C4-H10-H7= 67.78 H21-C5-H7-H10=-100.86 H21-H6-H7-H10= -69.54 H10-Si2-H21-H8= -31.88 H21-H8-C3-H10= 118.08 H21-H8-C4-H10=-101.9 H21-Si2-H10-H9= 11.02 H21-C4-H10-H9= 160.67 H21-C5-H9-H10= 87.51 H21-H6-H9-H10= 50.24 H21-H8-H9-H10= -70.05 H21-C1-Si2-H11= -84.12 H21-C1-C3-H11= 20.21 H21-Si2-C3-H11= 108.47 H21-C1-C4-H11= 94.95 H21-Si2-H11-C4= -39.37 H21-C4-C3-H11=-112.5 H11-Si2-H21-C5= 63.8 H21-C5-C3-H11= -71.83 H21-C5-C4-H11= 63.01 H11-Si2-H21-H6= 61.66 H21-H6-C4-H11= 18.34 H11-H8-H21-C1= -58.14 H21-Si2-H11-H8= -12.74 H21-H8-C3-H11=-127.57 H21-H8-C4-H11=-104.62 H21-C5-H8-H11= 98.03 H21-H6-H8-H11= 79.43 H21-Si2-H11-H9= -50.87 H21-C4-H11-H9=-178.47 H21-C5-H9-H11= 49.1 H21-H6-H9-H11= 9.25 H21-H8-H11-H9= 115.4 H21-Si2-H10-H11= 85.77 H21-C4-H10-H11= -89.56 H21-C5-H10-H11= -50.35 H21-H8-H11-H10= 76.75 H21-C1-Si2-F12= 144.28 H21-C1-C3-F12= 128.82 H21-Si2-F12-C3= 123.09 H21-C4-C3-F12= 42.59 F12-Si2-H21-C5= -85.53 H21-C5-C3-F12= 69.79 F12-Si2-H21-H6= -87.67 F12-C1-H21-H8= 100.26 F12-Si2-H21-H8=-138.02 H21-H8-C3-F12= 5.63 H21-C1-F12-H10=-111.5 H21-Si2-F12-H10= 120.39 H21-C4-H10-F12= 7.42 H21-C5-H10-F12= 50.13 H21-C1-Si2-C13= 22.76 C13-Si2-H21-C5= 159.53 C13-Si2-H21-H6= 157.39 C13-Si2-H21-H8= 107.04 H21-C1-F12-C13= -16.57H21-Si2-C13-F12= 132.57 H21-C1-Si2-C14= 48.83 C14-Si2-H21-C5=-172.89 C14-Si2-H21-H6=-175.03 C14-Si2-H21-H8= 134.62 H21-Si2-C13-C14= 72. H21-C1-F12-H15= 24.36H21-Si2-F12-H15= -83.24 H21-Si2-C13-H15= 96.04H21-Si2-C14-H15= 125.91H21-Si2-C13-H16= 72.17 H21-Si2-C14-H16=-108.11H21-Si2-C13-H17= 47.9 H21-Si2-C14-H17= 18.42 H21-C1-Si2-H18= 18.81 H18-Si2-H21-C5= 152.34 H18-Si2-H21-H6= 150.2 H18-Si2-H21-H8= 99.85H21-Si2-C13-H18=-165. H21-Si2-H18-C14= 50.65 H21-Si2-H18-H15= 76.65H21-Si2-H18-H16= 44.08 H21-C1-Si2-H19= 0.34 H19-Si2-H21-C5= 139.63 H19-Si2-H21-H6= 137.49 H19-Si2-H21-H8= 87.15 H21-Si2-C13-H19= -51.22H21-Si2-H19-C14= 93.93H21-Si2-H19-H16= 100.63 H21-Si2-H19-H17= 68. H21-Si2-H19-H18= 163.13 H21-C1-H20-Si2=-121.63 H20-H21-Si2-C3= 112.91 H20-H21-Si2-C4= 104.29 H20-H21-C4-C3= -77.04 H21-C1-H20-C5= 121.04 H20-H21-C5-Si2= -77.23 H20-H21-C5-C3=-106.17 H20-H21-C5-C4=-140.68 H21-C1-H20-H6= 93.73 H20-H21-H6-C4=-105.43 H20-H21-C5-H6= 107.54 H21-C1-H20-H7= 139.68 H7-H20-H21-Si2= -73.69 H21-H20-H7-C3= 55.1 H21-H20-H7-C4= 23.17 H20-H21-C5-H7= -7.43 H21-H20-H7-H6= -41.2 H20-C1-H21-H8=-160.75 H20-H21-H8-C3= -49.22 H20-H21-H8-C4= -6.77 H20-H21-C5-H8=-159.9 H20-H21-H6-H8=-131.62 H8-H21-H20-H7= -14.31 H20-H21-C4-H9= 80.44 H20-H21-C5-H9=-152.48 H20-H21-H6-H9=-107.49 H21-H20-H7-H9= 18.24 H20-H21-H8-H9= 12.06 H20-H21-Si2-H10= 92.44 H20-H21-C4-H10= -53.95 H20-H21-C5-H10= -93.37 H21-H20-H7-H10= 73.17H20-H21-Si2-H11= 135.63 H20-H21-C4-H11=-102.75 H20-H21-H8-H11= -70.52 H21-C1-H20-F12=-134.25H20-H21-Si2-F12= -13.7 H21-H20-F12-C3= -45.03 F12-H20-H21-C4= 62.73 F12-H20-H21-C5= 81.9 F12-H20-H21-H6= 107.73 F12-H20-H21-H8= 65.26H21-H20-F12-H10= -63.73 H20-H21-Si2-C13=-128.64H21-H20-F12-C13= 24.69H20-H21-Si2-C14=-101.06 H21-H20-F12-H15= 69. H20-H21-Si2-H18=-135.83H20-H21-Si2-H19=-148.54 Internal coordinates for the vibrationally average structure at 0K (Sz) Interatomic distances: 1 2 3 4 5 1 C 0.000000 2 Si 1.889834 0.000000 3 C 2.822299 1.891150 0.000000 4 C 2.523084 2.721146 1.555586 0.000000 5 C 1.553937 2.708177 2.529293 1.549221 0.000000 6 H 2.213330 3.701036 3.494298 2.198366 1.097563 7 H 2.179436 3.074524 2.846351 2.172316 1.099374 8 H 2.839760 3.132393 2.182970 1.099646 2.170388 9 H 3.488793 3.697953 2.211854 1.096801 2.198297 10 H 3.439237 2.468883 1.096205 2.194745 2.970983 11 H 3.691775 2.550592 1.093054 2.215972 3.471034 12 F 2.887764 1.632395 2.885607 3.891441 3.632479 13 C 3.210599 1.878451 3.213668 4.113129 4.307545 14 C 3.750721 2.889093 4.578241 5.327147 5.152258 15 H 4.074108 3.106729 4.887371 5.763344 5.472323 16 H 4.746410 3.854376 5.397216 6.176799 6.122409 17 H 3.379106 3.113744 4.855055 5.303285 4.884394 18 H 4.104058 2.447828 3.412223 4.601356 5.026554 19 H 3.407449 2.445920 3.351421 3.996783 4.369029 20 H 1.092647 2.540792 3.717943 3.475912 2.218321 21 H 1.097342 2.484031 3.397998 2.933351 2.189534 6 7 8 9 10 6 H 0.000000 7 H 1.760348 0.000000 8 H 2.474109 3.067602 0.000000 9 H 2.584893 2.478408 1.758199 0.000000 10 H 3.971067 2.874532 3.068470 2.451148 0.000000 11 H 4.328028 3.896119 2.434087 2.706375 1.756701 12 F 4.672071 3.508314 4.565912 4.666671 2.837964 13 C 5.136339 4.876846 4.090769 5.135757 3.944564 14 C 5.881762 5.669197 5.309061 6.393753 5.229447 15 H 6.279714 5.795218 5.931117 6.787813 5.339270 16 H 6.811269 6.701231 6.035302 7.239757 6.088947 17 H 5.457468 5.464946 5.225481 6.394529 5.573909 18 H 5.937511 5.491822 4.642356 5.519480 3.979872 19 H 5.050776 5.132524 3.684880 5.014707 4.276671 20 H 2.694334 2.449528 3.887906 4.335760 4.140033 21 H 2.461937 3.069974 2.827311 3.939199 4.219760 11 12 13 14 15 11 H 0.000000 12 F 3.600007 0.000000 13 C 3.278744 2.816483 0.000000 14 C 4.787633 3.348306 1.540851 0.000000 15 H 5.203200 2.997502 2.184531 1.084078 0.000000 16 H 5.434809 4.337890 2.191431 1.088006 1.749081 17 H 5.201947 3.713603 2.189915 1.085252 1.745792 18 H 3.238049 3.032900 1.095412 2.174541 2.539978 19 H 3.220464 3.735812 1.096096 2.178125 3.084969 20 H 4.654568 2.988031 3.791741 3.956828 4.068288 21 H 4.054851 3.730180 3.214650 3.634028 4.199212 16 17 18 19 20 16 H 0.000000 17 H 1.747337 0.000000 18 H 2.521115 3.086292 0.000000 19 H 2.525828 2.548800 1.745486 0.000000 20 H 4.992738 3.449016 4.694521 4.164551 0.000000 21 H 4.492188 3.074475 4.231354 3.111680 1.758906 21 21 H 0.000000 Interatomic angles: C1-Si2-C3= 96.5668 Si2-C1-C4= 74.5979 C1-C4-C3= 84.0006 Si2-C3-C4=103.8489 Si2-C1-C5=103.2685 C1-C5-C3= 83.8167 Si2-C3-C5= 73.9835 C1-C5-C4=108.7938 Si2-C5-C4= 73.8809 C3-C4-C5=109.1029 Si2-C1-H6=128.6719 C3-C1-H6= 86.9989 C1-H6-C4= 69.7658 Si2-C4-H6= 97.0104 C3-C4-H6=136.4545 C1-C5-H6=112.0298 Si2-C5-H6=150.2022 C3-C5-H6=146.0967 C4-C5-H6=111.1692 Si2-C1-H7= 97.8935 C3-C1-H7= 67.974 Si2-C3-H7= 78.07 C1-H7-C4= 70.8708 Si2-C4-H7= 76.9431 C3-C4-H7= 98.1911 C1-C5-H7=109.2524 Si2-C5-H7= 98.7892 C3-C5-H7= 95.1145 C4-C5-H7=109.0223 C1-H7-H6= 67.3904 C3-H7-H6= 95.7821 C4-H7-H6= 67.0274 H6-C5-H7=106.5038 Si2-C1-H8= 80.2168 C1-C3-H8= 67.7461 Si2-C3-H8=100.2561 C1-C4-H8= 95.0564 Si2-C4-H8=101.5478 C3-C4-H8=109.3983 C1-C5-H8= 98.0014 Si2-C5-H8= 79.0504 C3-H8-C5= 71.0409 C5-C4-H8=108.8579 C1-H6-H8= 74.3425 C3-H8-H6= 97.0381 H6-C4-H8= 90.9384 H6-C5-H8= 92.478 H7-C1-H8= 74.0379 H7-C3-H8= 73.8486 H7-C4-H8=136.788 H7-C5-H8=137.015 H7-H6-H8= 91.2508 C1-C3-H9= 86.8503 Si2-C3-H9=128.4844 C1-C4-H9=146.266 Si2-C4-H9=148.0935 C3-C4-H9=111.8405 C1-C5-H9=136.1195 Si2-C5-H9= 97.2767 C3-H9-C5= 69.9908 C5-C4-H9=111.2093 C1-H6-H9= 92.9615 C3-H9-H6= 93.1892 H6-C4-H9= 97.6971 H6-C5-H9= 97.6755 C1-H7-H9= 96.8005 C3-H9-H7= 74.4829 H7-C4-H9= 92.6531 H7-C5-H9= 91.2018 H6-H7-H9= 72.9416 C1-H8-H9= 95.8407 C3-H8-H9= 67.2835 H8-C4-H9=106.3507 C5-H8-H9= 67.1036 H6-H8-H9= 73.0882 H7-H9-H8= 91.1599 C1-Si2-H10=103.3932 C1-C3-H10=115.4741 Si2-C3-H10=108.5243 C1-C4-H10= 93.3413 Si2-H10-C4= 71.115 C4-C3-H10=110.5182 C1-C5-H10= 93.6443 C5-Si2-H10= 69.8666 C5-C3-H10=102.7916 C5-C4-H10=103.6929 H6-C4-H10=129.3592 H6-C5-H10=151.6221 C1-H7-H10= 84.5753 Si2-H10-H7= 69.7805 H7-C3-H10= 80.4023 H7-C4-H10= 82.3284 C5-H7-H10= 84.1444 H6-H7-H10=115.8184 H8-C3-H10=136.0991 H8-C4-H10=134.6029 H8-C5-H10= 71.3606 Si2-H10-H9= 97.4597 H9-C3-H10= 88.9858 H9-C4-H10= 89.8602 C5-H9-H10= 79.2295 H6-H9-H10=104.0651 H7-H9-H10= 71.3384 H8-H9-H10= 92.1018 C1-Si2-H11=111.6214 C1-C3-H11=136.4139 Si2-C3-H11=114.8027 C1-C4-H11=102.1457 Si2-H11-C4= 69.2149 C4-C3-H11=112.4003 C5-Si2-H11= 82.5483 C5-C3-H11=143.6959 C5-C4-H11=133.6287 H6-C4-H11=157.3024 H7-C3-H11=160.9956 H7-C4-H11=125.2044 C1-H8-H11= 88.5086 Si2-H11-H8= 77.8262 H8-C3-H11= 89.5756 H8-C4-H11= 87.7072 C5-H8-H11= 97.6838 H6-H8-H11=123.7175 Si2-H11-H9= 89.3562 H9-C3-H11=104.8274 H9-C4-H11=104.4254 C5-H9-H11= 89.4756 H6-H9-H11=109.7403 H7-H9-H11= 97.3353 H9-H8-H11= 78.6015 Si2-H10-H11= 72.032 H10-C3-H11=106.7232 C4-H10-H11= 67.1659 C5-H10-H11= 90.7429 H7-H10-H11=112.291 H8-H11-H10= 92.7126 H9-H10-H11= 78.1418 C1-Si2-F12=109.9284 C1-C3-F12= 60.7733 C3-Si2-F12=109.7421 C4-C1-F12= 91.7231 C4-Si2-F12=124.8295 C4-C3-F12=119.3237 C5-C1-F12=105.7823 C5-Si2-F12=111.1904 C5-C3-F12= 83.9868 H6-C1-F12=132.2214 H7-C1-F12= 86.4434 H7-C3-F12= 75.474 H8-C1-F12=105.7217 H8-C3-F12=127.9949 H9-C3-F12=132.1045 C1-F12-H10= 73.8291 H10-Si2-F12= 84.9747 C3-H10-F12= 81.4133 C4-H10-F12=100.5104 C5-H10-F12= 77.3745 H7-H10-F12= 75.7769 H9-H10-F12=123.6819 H11-Si2-F12=117.0724 H11-C3-F12=123.0307 H11-H10-F12=100.5173 C1-Si2-C13=116.8606 C3-Si2-C13=116.9737 C4-Si2-C13=125.8314 C5-Si2-C13=139.1157 H10-Si2-C13=129.787 H11-Si2-C13= 94.2856 C1-F12-C13= 68.4922 F12-Si2-C13=106.4755 C3-F12-C13= 68.5972 H10-F12-C13= 88.4693 C1-Si2-C14=101.3529 C3-Si2-C14=145.7918 C4-Si2-C14=143.4248 C5-Si2-C14=133.9716 H10-Si2-C14=154.7708 H11-Si2-C14=123.1962 F12-Si2-C14= 91.2124 Si2-C13-C14=114.9738 F12-C13-C14= 95.9807 C1-F12-H15= 87.5971 Si2-F12-H15= 78.2196 C3-F12-H15=112.337 H10-F12-H15=132.3837 Si2-C13-H15= 99.4749 F12-C13-H15= 72.4051 Si2-C14-H15= 91.1862 F12-H15-C14= 99.3057 C13-C14-H15=111.4691 Si2-C13-H16=142.4268 F12-C13-H16=119.5199 Si2-C14-H16=147.8999 C13-C14-H16=111.7858 F12-H15-H16=130.2349 C13-H15-H16= 66.6478 H15-C14-H16=107.2696 Si2-C13-H17= 99.5932 F12-C13-H17= 94.9413 Si2-C14-H17= 91.5605 C13-C14-H17=111.8319 F12-H15-H17= 99.6702 C13-H15-H17= 66.6409 H15-C14-H17=107.1743 C13-H17-H16= 66.5416 H16-C14-H17=107.0309 H15-H17-H16= 60.0953 C1-Si2-H18=141.8925 C3-Si2-H18=102.9509 C4-Si2-H18=125.7114 C5-Si2-H18=154.2344 H10-Si2-H18=108.0853 H11-Si2-H18= 80.7255 F12-Si2-H18= 93.8881 Si2-C13-H18=107.8777 F12-C13-H18= 90.6127 Si2-H18-C14= 77.1168 C14-C13-H18=109.9984 Si2-H18-H15= 77.0267 F12-H15-H18= 65.8163 H15-C13-H18= 95.7487 H15-C14-H18= 96.6702 Si2-H18-H16=101.7257 H16-C13-H18= 94.2252 H16-C14-H18= 95.3797 H15-H16-H18= 70.3629 H17-C13-H18=137.3639 H17-C14-H18=140.0602 H17-H15-H18= 90.1675 H17-H16-H18= 90.7543 C1-Si2-H19=102.8543 C3-Si2-H19=100.4191 C4-Si2-H19=101.2069 C5-Si2-H19=115.8276 H10-Si2-H19=120.954 H11-Si2-H19= 80.2329 F12-Si2-H19=131.6703 Si2-C13-H19=107.7078 F12-C13-H19=141.355 Si2-H19-C14= 77.0936 C14-C13-H19=110.2401 H15-C13-H19=137.7249 H15-C14-H19=139.6225 Si2-H19-H16=101.6444 H16-C13-H19= 94.4891 H16-C14-H19= 95.4702 H15-H16-H19= 90.5054 Si2-H19-H17= 77.1002 H17-C13-H19= 95.9689 H17-C14-H19= 96.9783 H15-H17-H19= 89.8253 H17-H16-H19= 70.568 Si2-H19-H18= 69.1623 H18-C13-H19=105.5899 C14-H18-H19= 66.4662 H15-H18-H19= 90.1217 H16-H18-H19= 69.9115 H17-H19-H18= 89.8847 Si2-C1-H20=114.1598 C3-C1-H20=139.1297 C3-Si2-H20=113.2339 C4-C1-H20=145.1015 C4-Si2-H20= 82.6111 C5-C1-H20=112.7345 Si2-H20-C5= 68.9858 C3-C5-H20=102.898 C4-C5-H20=133.8416 H6-C1-H20=103.9586 Si2-H20-H6= 89.9272 C4-H6-H20= 89.9503 H6-C5-H20=103.4647 H7-C1-H20= 90.6781 Si2-H20-H7= 76.0389 C3-H7-H20= 88.8544 C4-H7-H20= 97.3573 H7-C5-H20= 88.48 H6-H7-H20= 77.6837 H8-C1-H20=160.7207 H8-C5-H20=124.7185 H8-H6-H20= 97.4782 H9-C5-H20=158.0389 H9-H6-H20=110.4105 H9-H7-H20=123.2433 H10-Si2-H20=111.4549 H10-C5-H20=104.9129 H10-H7-H20=101.7873 H11-Si2-H20=132.186 F12-C1-H20= 84.5011 F12-Si2-H20= 88.6737 C3-F12-H20= 78.5205 C5-H20-F12= 87.1707 H6-H20-F12=110.5061 H7-H20-F12= 79.6887 H10-F12-H20= 90.5321 C13-Si2-H20=117.4018 C13-F12-H20= 81.5146 C14-Si2-H20= 93.3348 H15-F12-H20= 85.6382 H18-Si2-H20=140.4488 H19-Si2-H20=113.245 Si2-C1-H21=109.6507 C3-C1-H21=112.5651 C3-Si2-H21=101.0423 C4-C1-H21=100.7666 C4-Si2-H21= 68.4279 C3-C4-H21= 93.279 C5-C1-H21=110.1565 Si2-H21-C5= 70.5046 C3-C5-H21= 91.8368 C4-C5-H21=101.9992 H6-C1-H21= 89.5063 Si2-H21-H6= 96.8845 C4-H6-H21= 77.7896 H6-C5-H21= 90.7442 H7-C1-H21=136.5182 H7-C4-H21= 72.1864 H7-C5-H21=135.3018 H7-H6-H21= 91.7505 C1-H21-H8= 79.4734 Si2-H21-H8= 71.9499 C3-H8-H21= 84.3622 C4-H8-H21= 84.4779 H8-C5-H21= 80.8525 H8-H6-H21= 69.8893 H9-C4-H21=152.5425 H9-C5-H21=127.7291 H9-H6-H21=102.5909 H9-H8-H21=116.4759 H10-Si2-H21=116.854 H10-C4-H21=109.9105 H10-C5-H21=108.7668 H11-Si2-H21=107.2891 H11-C4-H21=103.0103 H11-H8-H21=100.5639 F12-C1-H21=133.6035 F12-Si2-H21=128.777 C13-Si2-H21= 93.9015 C14-Si2-H21= 84.7589 H18-Si2-H21=118.1755 H19-Si2-H21= 78.2701 H20-C1-H21=106.8651 Si2-H21-H20= 71.2522 C4-H21-H20= 92.1308 C5-H21-H20= 67.3446 H6-H21-H20= 77.358 H7-H20-H21= 92.2001 H8-H21-H20=113.8928 F12-H20-H21=100.3704 Dihedral angles: C4-C3-Si2-C1= 9.8 C5-C1-Si2-C3= 15.17 C4-C5-C1-Si2= -36.91 C3-C4-C5-C1= 47.76 C5-C4-C3-Si2= -33.03 H6-C1-Si2-C3= 3.68 C4-H6-C1-Si2= -11.51 C3-C4-H6-C1= 24.46 H6-C4-C3-Si2= -27.36 H6-C5-C1-Si2=-160.23 H6-C5-C3-C1= 121.01 H6-C5-C3-Si2= 132.42 H6-C5-C4-C1= 123.83 H6-C5-C4-Si2= 148.95 H6-C5-C4-C3= 171.58 H7-C1-Si2-C3= 43.6 C4-H7-C1-Si2= -64.61 C3-C4-H7-C1= 76.63 H7-C4-C3-Si2= -60.28 H7-C5-C1-Si2= 82. H7-C5-C3-C1=-108.86 H7-C5-C3-Si2= -97.45 H7-C5-C4-C1=-119.06 H7-C5-C4-Si2= -93.93 H7-C5-C4-C3= -71.31 H6-H7-C1-Si2=-136.97 H6-H7-C1-C3=-107.29 H6-H7-C3-Si2= 92.43 H6-H7-C4-C1= 72.85 H6-H7-C4-Si2= 112.49 H6-H7-C4-C3= 149.47 H7-C5-H6-C1= 119.4 H7-C5-H6-C4=-118.64 H8-C3-Si2-C1= 38.59 H8-C4-C1-Si2=-101.65 H8-C4-C3-C1= 93.26 H8-C4-C3-Si2= 85.95 H8-C5-C1-Si2= -64.26 C3-H8-C5-C1= 76.54 C5-H8-C3-Si2= -61.59 H8-C4-C5-C1= -71.57 H8-C4-C5-Si2= -96.69 H8-C4-C5-C3=-119.32 H8-H6-C1-Si2= -38.86 C3-H8-H6-C1= 50.55 H6-H8-C3-Si2= -65.68 H8-C4-H6-C1= -95.5 H8-C5-H6-C1= -99.66 H6-C5-H8-C3=-170.8 H8-C4-C5-H6= 52.26 H8-C3-C1-H7= 89. H8-C4-H7-C1= -53.41 H8-C4-H7-C3=-130.04 H8-C5-H7-C1= 126.23 H7-C5-H8-C3= -53.19 H8-C4-C5-H7= 169.37 H8-H6-H7-C1= 72.12 H7-H6-H8-C3= -13.41 H8-C4-H7-H6= 19.43 H8-C5-H7-H6=-112.58 H9-C3-Si2-C1= -3.77 H9-C4-C1-Si2= 128.45 H9-C4-C3-C1=-149.18 H9-C4-C3-Si2=-156.49 H9-C5-C1-Si2= -31.28 C3-H9-C5-C1= 24.45 C5-H9-C3-Si2= -6.59 H9-C4-C5-C1= 171.58 H9-C4-C5-Si2= 146.46 H9-C4-C5-C3= 123.83 H9-H6-C1-Si2= -2.38 C3-H9-H6-C1= -0.09 H6-H9-C3-Si2= 2.58 H9-C4-H6-C1= 157.86 H9-C5-H6-C1=-147.05 H6-C5-H9-C3= 157.78 H9-C4-C5-H6= -64.59 H9-H7-C1-Si2= -68.67 C3-H9-H7-C1= 50.56 H7-H9-C3-Si2= -33.86 H9-C4-H7-C1=-170.86 H9-C4-H7-C3= 112.52 H9-C5-H7-C1= 140.44 H7-C5-H9-C3= -95.39 H9-C4-C5-H7= 52.52 H9-H7-H6-C1=-105.19 H6-H7-H9-C3= 114.35 H9-C4-H7-H6= -98.01 H9-C5-H7-H6= -98.37 H9-H8-C1-Si2= 88.86 H9-H8-C3-C1=-107.37 H9-H8-C3-Si2=-134. H9-C4-H8-C1= 153.64 H9-C4-H8-C3=-120.95 H9-H8-C5-C1= 149.19 H9-H8-C5-Si2= 110.65 H9-H8-C5-C3= 72.65 H9-C4-H8-C5= 119.91 H9-H8-H6-C1= 114.17 H9-C4-H8-H6= 98.3 H9-H8-C5-H6= -98.15 H8-H9-H7-C1= -13.65 H7-H9-H8-C3= 72.35 H9-H8-C5-H7= 19.46 H9-H8-H6-H7= 50.22 H10-C3-Si2-C1=-107.81 C4-H10-Si2-C1= 36.35 H10-C3-C4-C1= 108.9 H10-C3-C4-Si2= 116.21 H10-Si2-C1-C5= -9.17 H10-C3-C5-C1= 117.3 H10-C3-C5-Si2= 105.89 H10-C4-C5-C1= 76.31 C5-C4-H10-Si2= -60.21 H10-C3-C4-C5= 83.17 H10-Si2-C1-H6= -20.65 H10-C3-C1-H6= -87.45 H10-C4-H6-C1= 61.68 H6-C4-H10-Si2= -72.17 H10-C3-C4-H6= 88.85 H10-C5-H6-C1=-153.29 H10-Si2-C5-H6=-150.37 H10-C3-C5-H6=-121.69 H10-C4-C5-H6=-159.86 H10-Si2-C1-H7= 19.27 H10-C3-C1-H7= -42.86 H10-C4-H7-C1= 99.64 H7-C4-H10-Si2= -79.33 H10-C3-C4-H7= 55.92 H10-H7-C5-C1= -88.37 H10-Si2-C5-H7= 61.59 H10-C3-C5-H7= 8.44 H10-C4-C5-H7= -42.75 H10-H7-H6-C1= -71.62 H6-H7-H10-Si2= 74.57 H10-C3-H7-H6=-156.16 H10-C4-H7-H6= 172.49 H10-H7-C5-H6= 150.44 H10-Si2-C1-H8= -52.94 H10-C3-H8-C1= 104.18 H10-C4-H8-C1= -99.76 H8-C4-H10-Si2= 74.83 H10-C3-C4-H8=-157.84 H10-C5-H8-C1= -91.16 H10-Si2-C5-H8= -74.8 H10-C3-H8-C5= 69.23 H10-C4-H8-C5=-133.49 H10-C3-H8-H6= 65.13 H10-C4-H8-H6=-155.09 H10-C5-H8-H6= 156.18 H10-H7-C1-H8= 61.33 H10-H7-C5-H8= 37.86 H10-H7-H6-H8= 0.5 H9-H10-Si2-C1= 32.76 H9-C4-H10-Si2=-172.03 H10-C3-C4-H9= -40.28 H10-H9-C5-C1= 50.33 C5-H9-H10-Si2= -32.72 H10-C3-H9-C5= 106.48 H10-C4-H9-C5= 104.65 H10-H9-H6-C1= 24.47 H6-H9-H10-Si2= -34.3 H10-C3-H9-H6= 115.65 H10-C4-H9-H6= 129.76 H10-H9-C5-H6=-176.34 H10-H9-H7-C1= 78.18 H7-H9-H10-Si2= -58.72 H10-C3-H9-H7= 79.21 H10-C4-H9-H7= 82.31 H10-H9-C5-H7= -69.51 H10-H9-H7-H6= 141.97 H10-H9-H8-C1= -60.95 H8-H9-H10-Si2= 31.79 H10-C3-H8-H9= -3.19 H10-C4-H9-H8=-136.98 H10-H9-H8-C5= -77.15 H10-H9-H8-H6=-104.45 H11-C3-Si2-C1= 132.91 H11-C4-C1-Si2= -12.92 H11-C3-C4-C1=-131.99 H11-C3-C4-Si2=-124.68 H11-Si2-C1-C5= 33.02 H11-C3-C5-C1= -98.86 H11-C3-C5-Si2=-110.27 H11-C4-C5-C1= 33.93 C5-C4-H11-Si2= -9.61 H11-C3-C4-C5=-157.71 H11-Si2-C1-H6= 21.53 H11-C3-C1-H6= 108.22 H11-C4-H6-C1= -9.2 H6-C4-H11-Si2= 17.57 H11-C3-C4-H6=-152.03 H11-Si2-C5-H6=-110.15 H11-C3-C5-H6= 22.15 H11-C4-C5-H6= 157.76 H11-Si2-C1-H7= 61.45 H11-C3-C1-H7= 152.8 H11-C4-H7-C1= 79.39 H7-C4-H11-Si2= -45.3 H11-C3-C4-H7= 175.04 H11-Si2-C5-H7= 101.81 H11-C3-C5-H7= 152.28 H11-C4-C5-H7= -85.13 H11-C3-H7-H6= -42.25 H11-C4-H7-H6= 152.24 H8-H11-Si2-C1= 12.68 H11-C3-H8-C1=-141.78 H11-C4-H8-C1=-102. H8-C4-H11-Si2= 104.51 H11-C3-C4-H8= -38.72 H11-H8-C5-C1= 75.06 C5-H8-H11-Si2= -39.39 H11-C3-H8-C5=-176.74 H11-C4-H8-C5=-135.73 H11-H8-H6-C1= 51. H6-H8-H11-Si2= -43.5 H11-C3-H8-H6= 179.17 H11-C4-H8-H6=-157.33 H11-H8-C5-H6=-172.28 H11-H8-C1-H7= -90.72 H11-H8-C5-H7= -54.67 H11-H8-H6-H7= -12.96 H9-H11-Si2-C1= -25.47 H9-C4-H11-Si2=-149.19 H11-C3-C4-H9= 78.84 H11-H9-C5-C1= 12. C5-H9-H11-Si2= 9.3 H11-C3-H9-C5=-146.48 H11-C4-H9-C5= 149.77 H11-H9-H6-C1= -16.42 H6-H9-H11-Si2= 24.03 H11-C3-H9-H6=-137.31 H11-C4-H9-H6= 174.88 H11-H9-C5-H6= 145.33 H11-H9-H7-C1= 48.1 H7-H9-H11-Si2= -15.89 H11-C3-H9-H7=-173.75 H11-C4-H9-H7= 127.43 H11-H9-C5-H7=-107.84 H11-H9-H7-H6= 111.9 H9-H8-H11-Si2=-104.07 H11-C3-H8-H9= 110.85 H11-C4-H9-H8= -91.86 H11-H8-H9-C5= 103.49 H11-H8-H9-H6= 130.78 H11-H8-H9-H7= 97.7 H11-H10-Si2-C1= 107.67 H11-C3-H10-Si2= 124.24 H11-H10-C4-C1=-103.53 H11-H10-C4-Si2= -77.89 H11-C3-H10-C4=-122.5 H11-H10-C5-C1= -74.84 H11-H10-Si2-C5= 102.24 H11-C3-H10-C5=-158.61 H11-H10-C4-C5=-138.1 H11-H10-C4-H6=-150.07 H11-H10-C5-H6= 80.49 H11-H10-H7-C1= -46.65 H11-C3-H10-H7=-161.89 H11-H10-C4-H7=-157.23 H11-H10-H7-C5= -4.13 H11-H10-H7-H6= 14.99 H10-H11-H8-C1= 58. H8-H11-H10-Si2= -75.56 H11-H10-C4-H8= -3.07 H10-H11-H8-C5= 26.42 H10-H11-H8-H6= 22.31 H8-H11-H10-H7= -17.27 H11-C3-H10-H9=-105.18 H11-H10-C4-H9= 110.08 H11-H10-H9-C5=-102.51 H11-H10-H9-H6=-104.1 H11-H10-H9-H7=-128.52 H10-H11-H8-H9= -38.26 F12-Si2-C3-C1= 113.94 F12-Si2-C1-C4=-119.86 F12-C3-C4-C1= 23.21 F12-Si2-C3-C4= 123.74 F12-Si2-C1-C5= -98.62 F12-C3-C5-C1= 42.62 F12-Si2-C3-C5= 104.58 F12-C1-C5-C4= -70.01 F12-Si2-C5-C4=-121.77 F12-C3-C4-C5= -2.51 F12-Si2-C1-H6=-110.11 F12-C3-C1-H6=-143.23 F12-C1-H6-C4= -53.88 F12-Si2-C4-H6= 88.94 F12-C3-C4-H6= 3.16 F12-C1-C5-H6= 166.68 F12-Si2-C5-H6= 133.64 F12-C3-C5-H6= 163.63 F12-Si2-C1-H7= -70.19 F12-C3-C1-H7= -98.65 F12-Si2-C3-H7= 81.63 F12-C1-H7-C4= -94.67 F12-Si2-C4-H7= 45.6 F12-C3-C4-H7= -29.76 F12-C1-C5-H7= 48.91 F12-Si2-C5-H7= -14.4 F12-C3-C5-H7= -66.24 F12-C1-H7-H6=-167.03 F12-C3-H7-H6= 125.4 F12-Si2-C1-H8=-142.4 F12-C3-H8-C1= -8.48 F12-Si2-C3-H8= 152.53 F12-C1-C4-H8=-129.11 F12-Si2-C4-H8=-178.66 F12-C3-C4-H8= 116.47 F12-C1-C5-H8= -97.35 F12-Si2-C5-H8=-150.79 F12-C3-H8-C5= -43.43 F12-C1-H6-H8= -81.22 F12-C3-H8-H6= -47.53 F12-Si2-C3-H9= 110.17 F12-C1-C4-H9= 100.99 F12-Si2-C4-H9= -27.99 F12-C3-C4-H9=-125.97 F12-C1-C5-H9= -64.37 F12-Si2-C5-H9=-106.76 F12-C3-H9-C5= 35.76 F12-C1-H6-H9= -44.75 F12-C3-H9-H6= 44.93 F12-C1-H7-H9= -98.73 F12-C3-H9-H7= 8.48 F12-C1-H8-H9= 69.17 F12-C3-H8-H9=-115.84 F12-H10-C3-C1= -47.91 F12-Si2-C3-H10= 6.14 F12-H10-C4-C1= -6.44 F12-Si2-H10-C4= 145.67 F12-H10-C3-C4=-116.62 H10-F12-C1-C5= 28.12 F12-Si2-H10-C5= 114.75 F12-H10-C3-C5= -80.51 F12-H10-C4-C5= -41.02 H10-F12-C1-H6= 36.35 F12-H10-C4-H6= -52.98 F12-H10-C5-H6=-178.9 F12-H10-H7-C1= 49.06 F12-Si2-H10-H7= 94.01 F12-H10-C3-H7= -77.23 F12-H10-C4-H7= -60.15 F12-H10-H7-C5= 91.58 F12-H10-H7-H6= 110.71 H10-F12-C1-H8= -23.12 F12-H10-C3-H8=-131.6 F12-H10-C4-H8= 94.02 F12-H10-C5-H8= 123. H9-H10-F12-C1= -8.36 F12-Si2-H10-H9= 142.08 F12-H10-C3-H9=-133.93 F12-H10-C4-H9=-152.84 F12-H10-H9-C5= -7.68 F12-H10-H9-H6= -9.27 F12-H10-H9-H7= -33.69 F12-H10-H9-H8= 56.83 F12-Si2-C3-H11=-113.15 F12-C1-C4-H11= -40.38 F12-Si2-H11-C4= 114.03 F12-C3-H11-C4=-154.13 F12-C1-H8-H11= -9.21 F12-Si2-H11-H8= 140.59 F12-C3-H11-H8=-136.84 F12-Si2-H11-H9= 102.43 F12-C3-H11-H9= 178.02 H11-H10-F12-C1= 74.32F12-Si2-H10-H11=-143.01 F12-H10-C3-H11= 120.88 F12-H10-H11-C4= -97.07 F12-H10-H11-H8= -96.09 F12-H10-H11-H9=-122.51 C13-Si2-C3-C1=-124.67 C13-Si2-C1-C4= 118.69 C13-Si2-C3-C4=-114.88 C13-Si2-C1-C5= 139.92 C13-Si2-C3-C5=-134.04 C13-Si2-C5-C4= 82.37 C13-Si2-C1-H6= 128.44 C13-Si2-C4-H6=-112.85 C13-Si2-C5-H6= -22.21 C13-Si2-C1-H7= 168.36 C13-Si2-C3-H7=-156.99 C13-Si2-C4-H7=-156.19 C13-Si2-C5-H7=-170.25 C13-Si2-C1-H8= 96.15 C13-Si2-C3-H8= -86.09 C13-Si2-C4-H8= -20.45 C13-Si2-C5-H8= 53.36 C13-Si2-C3-H9=-128.44 C13-Si2-C4-H9= 130.22 C13-Si2-C5-H9= 97.39 C13-Si2-C3-H10= 127.52 C13-Si2-H10-C4=-107.04 C13-Si2-H10-C5=-137.95 C13-Si2-H10-H7=-158.7 C13-Si2-H10-H9=-110.63 C13-Si2-C3-H11= 8.23 C13-Si2-H11-C4=-135.01 C13-Si2-H11-H8=-108.46 C13-Si2-H11-H9=-146.61C13-Si2-H10-H11= -35.72 C13-Si2-F12-C1= 127.47 C13-F12-C3-C1= -77.19 C13-Si2-F12-C3=-127.49 C13-F12-C1-C4= 89.84 C13-F12-C3-C4=-100.86 C13-F12-C1-C5= 122.96 C13-F12-C3-C5=-102.32 C13-F12-C1-H6= 131.19 C13-F12-C1-H7= 144.04 C13-F12-C3-H7=-123.65 C13-F12-C1-H8= 71.72 C13-F12-C3-H8= -68.19 C13-F12-C3-H9=-131. C13-Si2-F12-H10=-130.08 C13-F12-H10-C3= -25.05 C13-F12-H10-C4= -62.18 C13-F12-H10-C5= -82.1 C13-F12-H10-H7=-104.26 C13-F12-H10-H9= -76.39 C13-F12-C3-H11= 51.59C13-F12-H10-H11= 6.29 C14-Si2-C3-C1=-121.45 C14-Si2-C1-C4= 144.65 C14-Si2-C3-C4=-111.66 C14-Si2-C1-C5= 165.88 C14-Si2-C3-C5=-130.82 C14-Si2-C5-C4= 124.3 C14-Si2-C1-H6= 154.39 C14-Si2-C4-H6= -79.87 C14-Si2-C5-H6= 19.72 C14-Si2-C1-H7=-165.69 C14-Si2-C3-H7=-153.77 C14-Si2-C4-H7=-123.21 C14-Si2-C5-H7=-128.32 C14-Si2-C1-H8= 122.11 C14-Si2-C3-H8= -82.86 C14-Si2-C4-H8= 12.54 C14-Si2-C5-H8= 95.29 C14-Si2-C3-H9=-125.22 C14-Si2-C4-H9= 163.21 C14-Si2-C5-H9= 139.32 C14-Si2-C3-H10= 130.74 C14-Si2-H10-C4=-132.2 C14-Si2-H10-C5=-163.11 C14-Si2-H10-H7= 176.14 C14-Si2-H10-H9=-135.78 C14-Si2-C3-H11= 11.46 C14-Si2-H11-C4=-134.7 C14-Si2-H11-H8=-108.14 C14-Si2-H11-H9=-146.3 C14-Si2-H10-H11= -60.87 C14-Si2-F12-C1= 102.54 C14-Si2-F12-C3=-152.43C14-Si2-F12-H10=-155.02 C14-C13-Si2-C1= 62.57 C14-C13-Si2-C3= 176.25 C14-C13-Si2-C4= 137.86 C14-C13-Si2-C5= 95.89C14-C13-Si2-H10=-157.99C14-C13-Si2-H11= 179.46 C14-C13-F12-C1= 95.72C14-C13-Si2-F12= -60.67 C14-C13-F12-C3= 159.09 C14-C13-F12-H10= 168.93 H15-F12-Si2-C1=-101.4 H15-F12-C3-C1= -72.26 H15-F12-Si2-C3= 153.57 H15-F12-C1-C4= 130.61 H15-F12-Si2-C4=-172.21 H15-F12-C3-C4= -95.93 H15-F12-C1-C5= 163.74 H15-F12-Si2-C5=-137.71 H15-F12-C3-C5= -97.4 H15-F12-C1-H6= 171.96 H15-F12-C1-H7=-175.19 H15-F12-C3-H7=-118.73 H15-F12-C1-H8= 112.5 H15-F12-C3-H8= -63.27 H15-F12-C3-H9=-126.07H15-F12-Si2-H10= 156.16 H15-F12-H10-C3= -28.13 H15-F12-H10-C4= -65.26 H15-F12-H10-C5= -85.18 H15-F12-H10-H7=-107.34 H15-F12-H10-H9= -79.47H15-F12-Si2-H11= 129.88 H15-F12-C3-H11= 56.51 H15-F12-H10-H11= 3.21 H15-C13-Si2-C1= 86.47 H15-C13-Si2-C3=-159.85 H15-C13-Si2-C4= 161.76 H15-C13-Si2-C5= 119.79H15-C13-Si2-H10=-134.09 H15-C13-Si2-H11=-156.64 H15-C13-F12-C1= 110.07H15-C13-Si2-F12= -36.77 H15-C13-F12-C3= 173.44H15-C13-F12-H10=-176.72 H15-C14-Si2-C1= 107.52 H15-C14-Si2-C3=-132.3 H15-C14-Si2-C4= 167.74 H15-C14-Si2-C5= 118.43 H15-C14-Si2-H10= -83.85H15-C14-Si2-H11=-127. C14-H15-F12-C1= -40.21 H15-C14-Si2-F12= -3.09 C14-H15-F12-C3= 14.18C14-H15-F12-H10= 25.22 H15-C14-C13-Si2= 59.91H15-C14-C13-F12= 30.76 H16-C13-Si2-C1= 62.6 H16-C13-Si2-C3= 176.28 H16-C13-Si2-C4= 137.89 H16-C13-Si2-C5= 95.92 H16-C13-Si2-H10=-157.96H16-C13-Si2-H11= 179.49 H16-C13-F12-C1= 110.7 H16-C13-Si2-F12= -60.64 H16-C13-F12-C3= 174.07H16-C13-F12-H10=-176.09 H16-C14-Si2-C1=-126.2 H16-C14-Si2-C3= -6.01 H16-C14-Si2-C4= -65.98 H16-C14-Si2-C5=-115.29H16-C14-Si2-H10= 42.44H16-C14-Si2-H11= -0.72 H16-C14-Si2-F12= 123.19H16-C14-C13-Si2= 179.96H16-C14-C13-F12= 150.81 H16-H15-F12-C1= -61.9 H16-H15-F12-Si2= -24.77 H16-H15-F12-C3= -7.51 H16-H15-F12-H10= 3.53H16-H15-C13-Si2=-160.32H16-H15-C13-F12= 179.25 H16-C14-H15-F12=-151.64H16-C14-H15-C13=-122.68 H17-C13-Si2-C1= 38.73 H17-C13-Si2-C3= 152.41 H17-C13-Si2-C4= 114.02 H17-C13-Si2-C5= 72.05 H17-C13-Si2-H10= 178.17H17-C13-Si2-H11= 155.61 H17-C13-F12-C1= 68.23 H17-C13-Si2-F12= -84.51 H17-C13-F12-C3= 131.6 H17-C13-F12-H10= 141.43 H17-C14-Si2-C1= 0.3 H17-C14-Si2-C3= 120.48 H17-C14-Si2-C4= 60.52 H17-C14-Si2-C5= 11.21H17-C14-Si2-H10= 168.93H17-C14-Si2-H11= 125.78 H17-C14-Si2-F12=-110.31H17-C14-C13-Si2= -60.04H17-C14-C13-F12= -89.2 H17-H15-F12-C1= -3.26H17-H15-F12-Si2= 33.87 H17-H15-F12-C3= 51.14 H17-H15-F12-H10= 62.18H17-H15-C13-Si2= -94.33H17-H15-C13-F12=-114.76 H17-C14-H15-F12= 93.71H17-C14-H15-C13= 122.67H16-H17-C13-Si2= 160.28 H16-H17-C13-F12= 126.55H17-C14-H16-C13=-122.77H16-H17-H15-F12=-131.17 H16-H17-H15-C13= -75.57H17-C14-H16-H15= 114.75 H18-Si2-C3-C1=-147.06 H18-Si2-C1-C4= 114.75 H18-Si2-C3-C4=-137.26 H18-Si2-C1-C5= 135.99 H18-Si2-C3-C5=-156.42 H18-Si2-C5-C4= 44.27 H18-Si2-C1-H6= 124.5 H18-Si2-C4-H6=-144.05 H18-Si2-C5-H6= -60.31 H18-Si2-C1-H7= 164.42 H18-Si2-C3-H7=-179.37 H18-Si2-C4-H7= 172.61 H18-Si2-C5-H7= 151.65 H18-Si2-C1-H8= 92.21 H18-Si2-C3-H8=-108.47 H18-Si2-C4-H8= -51.65 H18-Si2-C5-H8= 15.26 H18-Si2-C3-H9=-150.83 H18-Si2-C4-H9= 99.02 H18-Si2-C5-H9= 59.29 H18-Si2-C3-H10= 105.14 H18-Si2-H10-C4=-121.88 H18-Si2-H10-C5=-152.79 H18-Si2-H10-H7=-173.54 H18-Si2-H10-H9=-125.46 H18-Si2-C3-H11= -14.15 H18-Si2-H11-C4=-156.33 H18-Si2-H11-H8=-129.78 H18-Si2-H11-H9=-167.93H18-Si2-H10-H11= -50.55 H18-Si2-F12-C1= 149.72 H18-Si2-F12-C3=-105.25H18-Si2-F12-H10=-107.84 H18-C13-Si2-C1=-174.29 H18-C13-Si2-C3= -60.61 H18-C13-Si2-C4= -99.01 H18-C13-Si2-C5=-140.97 H18-C13-Si2-H10= -34.85H18-C13-Si2-H11= -57.41 H18-C13-F12-C1=-154.09 H18-C13-Si2-F12= 62.47 H18-C13-F12-C3= -90.72H18-C13-F12-H10= -80.89 C14-H18-Si2-C1= 41.76 C14-H18-Si2-C3= 160.66 C14-H18-Si2-C4= 133.02 C14-H18-Si2-C5= 104.97C14-H18-Si2-H10=-174.03C14-H18-Si2-H11= 155.14 C14-H18-Si2-F12= -88.05H18-C13-C14-Si2=-122. H15-H18-Si2-C1= 67.5 H15-H18-Si2-C3=-173.59 H15-H18-Si2-C4= 158.77 H15-H18-Si2-C5= 130.72 H15-H18-Si2-H10=-148.28H15-H18-Si2-H11=-179.12 H18-H15-F12-C1= -89.06 H15-H18-Si2-F12= -62.3 H18-H15-F12-C3= -34.66H18-H15-F12-H10= -23.62 H18-C13-H15-F12= -88.82H15-C14-H18-Si2= 86.87H18-C14-H15-F12= -53.87 H18-C13-C14-H15= -62.08 H16-H18-Si2-C1= 35.24 H16-H18-Si2-C3= 154.14 H16-H18-Si2-C4= 126.5 H16-H18-Si2-C5= 98.45H16-H18-Si2-H10= 179.45 H16-H18-Si2-H11= 148.61H16-H18-Si2-F12= -94.57H16-C14-H18-Si2=-165. H18-C13-C14-H16= 57.96H15-H16-H18-Si2= 53.34H18-H16-H15-F12= -26.44 H18-C13-H15-H16= 90.43H18-C14-H16-H15= -98.71H17-C14-H18-Si2= -40.2 H18-C13-C14-H17= 177.96H17-H15-H18-Si2= -68.71H18-C13-H15-H17= 156.43 H18-C14-H17-H15= 123.95H17-H16-H18-Si2= -4.18H18-C13-H17-H16= 30.25 H18-C14-H17-H16=-121.24H18-H16-H17-H15= 66.67 H19-Si2-C3-C1=-104.41 H19-Si2-C1-C4= 96.23 H19-Si2-C3-C4= -94.61 H19-Si2-C1-C5= 117.47 H19-Si2-C3-C5=-113.78 H19-Si2-C5-C4= 69.75 H19-Si2-C1-H6= 105.98 H19-Si2-C4-H6=-106.58 H19-Si2-C5-H6= -34.83 H19-Si2-C1-H7= 145.9 H19-Si2-C3-H7=-136.72 H19-Si2-C4-H7=-149.92 H19-Si2-C5-H7= 177.13 H19-Si2-C1-H8= 73.69 H19-Si2-C3-H8= -65.82 H19-Si2-C4-H8= -14.18 H19-Si2-C5-H8= 40.74 H19-Si2-C3-H9=-108.18 H19-Si2-C4-H9= 136.49 H19-Si2-C5-H9= 84.77 H19-Si2-C3-H10= 147.78 H19-Si2-H10-C4= -77.82 H19-Si2-H10-C5=-108.74 H19-Si2-H10-H7=-129.48 H19-Si2-H10-H9= -81.41 H19-Si2-C3-H11= 28.5 H19-Si2-H11-C4=-113.93 H19-Si2-H11-H8= -87.37 H19-Si2-H11-H9=-125.53H19-Si2-H10-H11= -6.5 H19-Si2-F12-C1= 129.75 H19-Si2-F12-C3=-125.21H19-Si2-F12-H10=-127.8 H19-C13-Si2-C1= -60.75 H19-C13-Si2-C3= 52.93 H19-C13-Si2-C4= 14.54 H19-C13-Si2-C5= -27.43 H19-C13-Si2-H10= 78.69H19-C13-Si2-H11= 56.14 H19-C13-F12-C1= -37.75 H19-C13-Si2-F12= 176.01 H19-C13-F12-C3= 25.62H19-C13-F12-H10= 35.46 C14-H19-Si2-C1= 93.68 C14-H19-Si2-C3=-167.04 C14-H19-Si2-C4= 158.62 C14-H19-Si2-C5= 127.08C14-H19-Si2-H10=-151.87C14-H19-Si2-H11=-156.19 C14-H19-Si2-F12= -38.48H19-C13-C14-Si2= 121.96H19-Si2-F12-H15= 28.36 H19-C13-H15-F12= 150.37H15-C14-H19-Si2= 39.99H19-C14-H15-F12= -30.33 H19-C13-C14-H15=-178.13 H16-H19-Si2-C1= 100.21 H16-H19-Si2-C3=-160.52 H16-H19-Si2-C4= 165.15 H16-H19-Si2-C5= 133.61H16-H19-Si2-H10=-145.34 H16-H19-Si2-H11=-149.66H16-H19-Si2-F12= -31.95H16-C14-H19-Si2= 164.95 H19-C13-C14-H16= -58.08H15-H16-H19-Si2= 4.24H19-H16-H15-F12= 9.37 H19-C13-H15-H16= -30.38H19-C14-H16-H15=-146.22 H17-H19-Si2-C1= 68.02 H17-H19-Si2-C3= 167.3 H17-H19-Si2-C4= 132.96 H17-H19-Si2-C5= 101.42 H17-H19-Si2-H10=-177.53H17-H19-Si2-H11= 178.15H17-H19-Si2-F12= -64.14 H17-C14-H19-Si2= -87.1 H19-C13-C14-H17= 61.92H15-H17-H19-Si2= 68.36 H19-H17-H15-F12= -65.29H19-C13-H15-H17= 35.61H19-C14-H17-H15= 147.26 H17-H16-H19-Si2= -53.43H19-C13-H17-H16= -90.58H19-C14-H17-H16= -97.93 H19-H16-H17-H15= 102.43 H18-H19-Si2-C1= 162.89 H18-H19-Si2-C3= -97.83 H18-H19-Si2-C4=-132.16 H18-H19-Si2-C5=-163.7 H18-H19-Si2-H10= -82.66 H18-H19-Si2-H11= -86.97H18-H19-Si2-F12= 30.74H19-C13-H18-Si2=-114.95 C14-H18-H19-Si2= -84.63H19-C13-H18-C14= 118.93H15-H18-H19-Si2= -76.04 H19-H18-H15-F12= 100.27H19-C13-H18-H15= 143.15H19-H18-C14-H15= 159.38 H16-H18-H19-Si2=-111.82H19-C13-H18-H16= 95.86H19-H18-C14-H16= -92.49 H19-H18-H16-H15= 115.64H19-H18-C14-H17= 32.31H19-H18-H15-H17= -0.27 H19-H18-H16-H17= 58.12 H20-C1-Si2-C3= 137.92 H20-C1-C4-Si2=-110.31 H20-C1-C4-C3=-102.94 H20-Si2-C3-C4= 26.43 H20-C1-C5-Si2=-123.69 H20-C1-C5-C3=-134.97 H20-C5-C3-Si2= -7.84 H20-C1-C5-C4=-160.61 C4-C5-H20-Si2= -14.35 H20-C5-C4-C3= 35.68 H6-H20-Si2-C3= -19.08 H20-C1-H6-C4=-149.17 C4-H6-H20-Si2= 5.72 H20-H6-C4-C3= 12.83 H20-C1-C5-H6= 76.08 H6-C5-H20-Si2=-152.49 H20-C5-H6-C4= 148.93 H20-C1-H7-C3=-144.19 H7-H20-Si2-C3= 18.46 H20-C1-H7-C4=-179.12 C4-H7-H20-Si2= -42.85 H20-H7-C4-C3= 76.23 H20-C1-C5-H7= -41.69 H7-C5-H20-Si2= 100.9 H20-C5-H7-C3=-102.82 H20-C5-H7-C4=-136.37 H20-C1-H7-H6= 108.52 H6-H7-H20-Si2=-107.32 H20-H7-H6-C4= 103.59 H20-C5-H7-H6= 103.6 H20-C1-C3-H8= 152.39 H20-Si2-C3-H8= 55.22 H20-C1-C4-H8= 148.04 H20-Si2-C4-H8= 98.16 H20-C1-C5-H8= 172.05 H8-C5-H20-Si2= -49.78 H20-C5-H8-C3= 80.93 H20-C5-C4-H8= -83.64 H20-C1-H6-H8=-176.52 H8-H6-H20-Si2= -19.64 H20-H6-H8-C3= 49.16 H20-H6-C4-H8=-107.13 H20-C5-H8-H6=-108.27 H20-H7-C3-H8= -89.58 H20-H7-C4-H8= -53.81 H20-H7-H6-H8= 97.77 H20-C1-C3-H9= 107.89 H20-Si2-C3-H9= 12.86 H20-C1-C4-H9= 18.14 H20-Si2-C4-H9=-111.17 H20-C1-C5-H9=-154.97 H9-C5-H20-Si2= 11.46 H20-C5-H9-C3= -6.48 H20-C5-C4-H9= 159.51 H20-C1-H6-H9=-140.04 H9-H6-H20-Si2= 20.16 H20-H6-H9-C3= -15.73 H20-H6-C4-H9= 146.23 H20-C5-H9-H6=-164.25 H20-C1-H7-H9= 176.82 H9-H7-H20-Si2= -47.46 H20-H7-H9-C3= 52.25 H20-H7-C4-H9=-171.25 H20-C5-H9-H7= 88.92 H20-H7-H9-H6= -62.1 H20-C1-H8-H9= -51.04 H20-C5-H8-H9= 153.58 H20-H6-H8-H9= 112.79 H20-H7-H9-H8= -11.95 H20-C1-Si2-H10= 113.58 H20-C1-C3-H10= 20.52 H20-Si2-C3-H10= -91.18 H20-C1-C4-H10= -76.62 H20-Si2-H10-C4= 59.08 H20-C1-C5-H10=-116.28 H10-Si2-H20-C5= -35.42 H20-C5-C3-H10= 98.04 H20-C5-C4-H10= 64.24 H10-Si2-H20-H6= -45.97 H20-H6-C4-H10= 50.05 H20-C1-H7-H10=-130.59 H10-Si2-H20-H7= -8.42 H20-H7-C3-H10= 126.35 H20-H7-C4-H10= 99.24 H20-C5-H7-H10=-105.96 H20-Si2-H10-H9= 55.49 H20-C5-H9-H10= 19.4 H20-H6-H9-H10= 8.82 H20-H7-H9-H10= 79.87 H20-C1-Si2-H11= 155.76 H20-C1-C3-H11=-143.81 H20-Si2-C3-H11= 149.54 H20-C1-C4-H11=-123.23 H20-Si2-H11-C4= -1.32 H11-Si2-H20-C5= 6.9 H20-C5-C3-H11=-118.11 H20-C5-C4-H11= 21.86 H11-Si2-H20-H6= -3.64 H20-H6-C4-H11= -20.83 H11-Si2-H20-H7= 33.9 H20-H7-C3-H11=-119.75 H20-H7-C4-H11= 79. H20-C1-H8-H11=-129.42 H20-Si2-H11-H8= 25.24 H20-C5-H8-H11= 79.45 H20-H6-H8-H11= 49.61 H20-Si2-H11-H9= -12.92 H20-C5-H9-H11= -18.93 H20-H6-H9-H11= -32.07 H20-H7-H9-H11= 49.8 H20-Si2-H10-H11= 130.4 H20-C5-H10-H11= -99.77 H20-H7-H10-H11= -66.9 H20-C1-Si2-F12= 24.12 H20-C1-C3-F12= -35.26 H20-Si2-F12-C3= 114.26 H20-F12-C3-C4= -15.57 F12-Si2-H20-C5=-119.5 H20-C5-C3-F12= 23.37 F12-H20-C5-C4= -42.77 F12-Si2-H20-H6=-130.04 H6-H20-F12-C3= 19.8 F12-H20-H6-C4= -20.8 F12-H20-C5-H6= 179.09 F12-Si2-H20-H7= -92.5 H20-H7-C3-F12= 47.9 F12-H20-H7-C4= -76.54 F12-H20-C5-H7= 72.48 F12-H20-H7-H6=-141.01 H20-F12-C3-H8= 17.1 F12-H20-C5-H8= -78.2 F12-H20-H6-H8= -46.16 H20-F12-C3-H9= -45.71 F12-H20-C5-H9= -16.96 F12-H20-H6-H9= -6.35 F12-H20-H7-H9= -81.15 H20-C1-F12-H10= 140.23 H20-Si2-F12-H10= 111.67 H20-F12-H10-C3= 56.44 H20-F12-H10-C4= 19.32 H20-C5-H10-F12= 0.84 H10-F12-H20-H6= 1.18 H20-H7-H10-F12= 28.82 H20-F12-H10-H9= 5.11 H20-F12-C3-H11= 136.88H20-F12-H10-H11= 87.79 H20-C1-Si2-C13= -97.33 C13-Si2-H20-C5= 132.59 C13-Si2-H20-H6= 122.05 C13-Si2-H20-H7= 159.59 H20-C1-F12-C13=-124.93H20-Si2-C13-F12= 97.25 C13-F12-H20-C5= 89.16 C13-F12-H20-H6= 89.55 C13-F12-H20-H7= 114.94 H20-C1-Si2-C14= -71.37 C14-Si2-H20-C5= 149.37 C14-Si2-H20-H6= 138.82 C14-Si2-H20-H7= 176.36H20-Si2-C13-C14= 36.58H20-F12-C13-C14= 78.16 H20-C1-F12-H15= -84.16H20-Si2-F12-H15= -92.17 H15-F12-H20-C5= 133.27 H15-F12-H20-H6= 133.66 H15-F12-H20-H7= 159.05H20-Si2-C13-H15= 60.47 H20-F12-C13-H15= 92.51H20-Si2-C14-H15= 85.65H20-F12-H15-C14= -61.51 H20-Si2-C13-H16= 36.6 H20-F12-C13-H16= 93.14H20-Si2-C14-H16=-148.07 H20-F12-H15-H16= -83.2 H20-Si2-C13-H17= 12.73H20-F12-C13-H17= 50.67 H20-Si2-C14-H17= -21.57H20-F12-H15-H17= -24.55 H20-C1-Si2-H18=-101.26 H18-Si2-H20-C5= 146. H18-Si2-H20-H6= 135.46 H18-Si2-H20-H7= 173. H20-Si2-C13-H18= 159.71H20-F12-C13-H18=-171.65H20-Si2-H18-C14= 4.58 H20-Si2-H18-H15= 30.32H20-F12-H15-H18=-110.35H20-Si2-H18-H16= -1.94 H20-C1-Si2-H19=-119.79 H19-Si2-H20-C5= 104.96 H19-Si2-H20-H6= 94.41 H19-Si2-H20-H7= 131.95H20-Si2-C13-H19= -86.75H20-F12-C13-H19= -55.31 H20-Si2-H19-C14= 71.92H20-Si2-H19-H16= 78.45H20-Si2-H19-H17= 46.27 H20-Si2-H19-H18= 141.14 H21-C1-Si2-C3=-102.23 H21-C1-C4-Si2= 107.62 H21-C1-C4-C3= 114.99 H21-Si2-C3-C4= -14.68 H21-C1-C5-Si2= 117.04 H21-C1-C5-C3= 105.77 C5-H21-Si2-C3= 40.99 H21-C1-C5-C4= 80.13 C4-C5-H21-Si2= -63.14 H21-C5-C4-C3= 76.04 H6-H21-Si2-C3= 38.74 H21-C1-H6-C4= 103.57 C4-H6-H21-Si2= -36.13 H21-H6-C4-C3= 50.78 H21-C1-C5-H6= -43.19 H6-C5-H21-Si2=-174.98 H21-C5-H6-C4= 103.18 H21-C1-H7-C3= 100.08 H21-Si2-C3-H7= -56.79 H21-C1-H7-C4= 65.15 H21-Si2-C4-H7= -77.45 H21-C4-H7-C3= -90.83 H21-C1-C5-H7=-160.96 H7-C5-H21-Si2= 70.37 H21-C5-H7-C3= -97.83 H21-C5-H7-C4=-131.38 H21-C1-H7-H6= -7.21 H7-H6-H21-Si2= 28.31 H21-H6-H7-C3= -59.7 H21-H6-H7-C4= -75.73 H21-C5-H7-H6= 108.58 H8-H21-C1-Si2= 74.99 H21-C1-C3-H8= -43.8 H21-Si2-C3-H8= 14.12 H21-C1-C4-H8= 5.96 H21-Si2-C4-H8= 58.29 H21-H8-C4-C3= -87.69 H21-C1-C5-H8= 52.78 H8-C5-H21-Si2= -82.59 H21-C5-H8-C3= 98.84 H21-C5-C4-H8= -43.28 H21-C1-H6-H8= 76.22 H8-H6-H21-Si2= -62.38 H21-H6-H8-C3= 78. H21-H6-C4-H8= -69.18 H21-C5-H8-H6= -90.36 H8-H21-C1-H7= -51.05 H21-H8-C3-H7= 62.07 H21-H8-C4-H7= 38.85 H21-C1-C3-H9= -88.3 H21-Si2-C3-H9= -28.24 H21-C1-C4-H9=-123.93 H21-Si2-C4-H9=-151.04 H21-C4-H9-C3=-154.82 H21-C1-C5-H9= 85.76 H9-C5-H21-Si2= -74.67 H21-C5-H9-C3= 60.84 H21-C5-C4-H9=-160.13 H21-C1-H6-H9= 112.7 H9-H6-H21-Si2= -37.93 H21-H6-H9-C3= 24.83 H21-H6-C4-H9=-175.82 H21-C5-H9-H6= -96.94 H21-C1-H7-H9= 61.09 H21-C4-H9-H7= -54.9 H21-C5-H9-H7= 156.23 H21-H6-H7-H9=-102.98 H9-H8-H21-C1= 24.02 H9-H8-H21-Si2= 70.72 H21-H8-H9-C3= -70.88 H21-H8-C4-H9= 151.36 H21-C5-H8-H9= 171.5 H21-H6-H8-H9= 141.62 H21-H8-H9-H7= 1.47 H21-C1-Si2-H10=-126.56 H21-C1-C3-H10=-175.67 H21-Si2-C3-H10=-132.28 H21-C1-C4-H10= 141.31 H21-Si2-H10-C4= 14.35 H21-C4-C3-H10= 128.39 H21-C1-C5-H10= 124.45 H10-Si2-H21-C5= 20.56 H21-C5-C3-H10= 144.24 H21-C5-C4-H10= 104.6 H10-Si2-H21-H6= 18.3 H21-H6-C4-H10= 88. H21-C1-H7-H10= 113.68 H21-Si2-H10-H7= -37.31 H21-C4-H10-H7= 67.85 H21-C5-H7-H10=-100.97 H21-H6-H7-H10= -69.42 H10-Si2-H21-H8= -31.67 H21-H8-C3-H10= 118.62 H21-H8-C4-H10=-102.04 H21-Si2-H10-H9= 10.77 H21-C4-H10-H9= 160.54 H21-C5-H9-H10= 86.72 H21-H6-H9-H10= 49.38 H21-H8-H9-H10= -69.9 H21-C1-Si2-H11= -84.38 H21-C1-C3-H11= 20. H21-Si2-C3-H11= 108.44 H21-C1-C4-H11= 94.7 H21-Si2-H11-C4= -39.57 H21-C4-C3-H11=-112.5 H11-Si2-H21-C5= 63.73 H21-C5-C3-H11= -71.92 H21-C5-C4-H11= 62.21 H11-Si2-H21-H6= 61.48 H21-H6-C4-H11= 17.12 H11-H8-H21-C1= -58.42 H21-Si2-H11-H8= -13.02 H21-H8-C3-H11=-127.35 H21-H8-C4-H11=-104.28 H21-C5-H8-H11= 97.37 H21-H6-H8-H11= 78.45 H21-Si2-H11-H9= -51.17 H21-C4-H11-H9=-178.9 H21-C5-H9-H11= 48.39 H21-H6-H9-H11= 8.5 H21-H8-H11-H9= 115.15H21-Si2-H10-H11= 85.68 H21-C4-H10-H11= -89.38 H21-C5-H10-H11= -50.65 H21-H8-H11-H10= 76.89 H21-C1-Si2-F12= 143.98 H21-C1-C3-F12= 128.55 H21-Si2-F12-C3= 123.32 H21-C4-C3-F12= 42.7 F12-Si2-H21-C5= -85.75 H21-C5-C3-F12= 69.56 F12-Si2-H21-H6= -88. F12-C1-H21-H8= 100.56 F12-Si2-H21-H8=-137.98 H21-H8-C3-F12= 5.96 H21-C1-F12-H10=-111.67H21-Si2-F12-H10= 120.73 H21-C4-H10-F12= 7.7 H21-C5-H10-F12= 49.96 H21-C1-Si2-C13= 22.53 C13-Si2-H21-C5= 159.45 C13-Si2-H21-H6= 157.2 C13-Si2-H21-H8= 107.22 H21-C1-F12-C13= -16.83H21-Si2-C13-F12= 132.44 H21-C1-Si2-C14= 48.49 C14-Si2-H21-C5=-173.09 C14-Si2-H21-H6=-175.34 C14-Si2-H21-H8= 134.68 H21-Si2-C13-C14= 71.77 H21-C1-F12-H15= 23.95H21-Si2-F12-H15= -83.11 H21-Si2-C13-H15= 95.67H21-Si2-C14-H15= 125.75H21-Si2-C13-H16= 71.8 H21-Si2-C14-H16=-107.97H21-Si2-C13-H17= 47.93H21-Si2-C14-H17= 18.53 H21-C1-Si2-H18= 18.59 H18-Si2-H21-C5= 152.31 H18-Si2-H21-H6= 150.06 H18-Si2-H21-H8= 100.08H21-Si2-C13-H18=-165.09H21-Si2-H18-C14= 50.41 H21-Si2-H18-H15= 76.16H21-Si2-H18-H16= 43.89 H21-C1-Si2-H19= 0.07 H19-Si2-H21-C5= 139.48 H19-Si2-H21-H6= 137.23 H19-Si2-H21-H8= 87.25 H21-Si2-C13-H19= -51.55H21-Si2-H19-C14= 93.71H21-Si2-H19-H16= 100.24 H21-Si2-H19-H17= 68.05H21-Si2-H19-H18= 162.92 H21-C1-H20-Si2=-121.41 H20-H21-Si2-C3= 112.85 H20-H21-Si2-C4= 104.15 H20-H21-C4-C3= -77.17 H21-C1-H20-C5= 121.16 H20-H21-C5-Si2= -77.19 H20-H21-C5-C3=-105.98 H20-H21-C5-C4=-140.34 H21-C1-H20-H6= 93.79 H20-H21-H6-C4=-105.1 H20-H21-C5-H6= 107.83 H21-C1-H20-H7= 139.63 H7-H20-H21-Si2= -73.95 H21-H20-H7-C3= 55.31 H21-H20-H7-C4= 23.61 H20-H21-C5-H7= -6.82 H21-H20-H7-H6= -40.86 H20-C1-H21-H8=-160.79 H20-H21-H8-C3= -49.48 H20-H21-H8-C4= -7.03 H20-H21-C5-H8=-159.78 H20-H21-H6-H8=-131.35 H8-H21-H20-H7= -14.5 H20-H21-C4-H9= 79.53 H20-H21-C5-H9=-151.87 H20-H21-H6-H9=-106.9 H21-H20-H7-H9= 19. H20-H21-H8-H9= 11.66 H20-H21-Si2-H10= 92.42 H20-H21-C4-H10= -54.22 H20-H21-C5-H10= -93.15 H21-H20-H7-H10= 73.33H20-H21-Si2-H11= 135.59 H20-H21-C4-H11=-102.79 H20-H21-H8-H11= -70.77 H21-C1-H20-F12=-134.01H20-H21-Si2-F12= -13.89 H21-H20-F12-C3= -45.17 F12-H20-H21-C4= 62.8 F12-H20-H21-C5= 82.07 F12-H20-H21-H6= 107.85 F12-H20-H21-H8= 65.42H21-H20-F12-H10= -63.8 H20-H21-Si2-C13=-128.69H21-H20-F12-C13= 24.58H20-H21-Si2-C14=-101.23 H21-H20-F12-H15= 68.69H20-H21-Si2-H18=-135.83H20-H21-Si2-H19=-148.66 Internal coordinates for the vibr. average structure at 298.15K (Sa) Interatomic distances: 1 2 3 4 5 1 C 0.000000 2 Si 1.888399 0.000000 3 C 2.814624 1.889675 0.000000 4 C 2.514761 2.712267 1.541500 0.000000 5 C 1.538692 2.699269 2.521743 1.545345 0.000000 6 H 2.188366 3.680389 3.476283 2.191052 1.088056 7 H 2.153558 3.065758 2.841863 2.155604 1.084927 8 H 2.837660 3.127340 2.158960 1.083912 2.154131 9 H 3.465674 3.671758 2.183332 1.083637 2.187316 10 H 3.425095 2.457216 1.080559 2.169819 2.964173 11 H 3.674444 2.544590 1.081326 2.191341 3.448608 12 F 2.883314 1.628217 2.878517 3.872235 3.621656 13 C 3.212149 1.878236 3.218952 4.115294 4.299843 14 C 3.751230 2.875113 4.559678 5.310116 5.134777 15 H 4.054421 3.075478 4.851156 5.721593 5.437758 16 H 4.725795 3.825867 5.368844 6.148002 6.086034 17 H 3.385550 3.078622 4.819707 5.284972 4.871377 18 H 4.080882 2.429420 3.410822 4.587704 5.000284 19 H 3.406627 2.430678 3.356791 4.013186 4.365857 20 H 1.080589 2.532599 3.699576 3.452771 2.192765 21 H 1.081546 2.472404 3.383822 2.925760 2.163532 6 7 8 9 10 6 H 0.000000 7 H 1.740445 0.000000 8 H 2.454000 3.034020 0.000000 9 H 2.583285 2.454192 1.734225 0.000000 10 H 3.956030 2.882824 3.027374 2.412164 0.000000 11 H 4.293993 3.876993 2.400999 2.671586 1.732825 12 F 4.651893 3.503721 4.548253 4.626466 2.828586 13 C 5.115532 4.865974 4.106854 5.123158 3.933894 14 C 5.853475 5.649018 5.307320 6.360302 5.199306 15 H 6.232554 5.768446 5.895261 6.729818 5.302109 16 H 6.763104 6.660570 6.025856 7.196061 6.047025 17 H 5.442529 5.442563 5.228546 6.360966 5.524411 18 H 5.896599 5.468189 4.637809 5.494094 3.967647 19 H 5.038550 5.119081 3.726697 5.020949 4.259781 20 H 2.661986 2.414259 3.871165 4.296683 4.118937 21 H 2.426767 3.028516 2.838843 3.920250 4.193914 11 12 13 14 15 11 H 0.000000 12 F 3.591251 0.000000 13 C 3.289537 2.809704 0.000000 14 C 4.768168 3.339554 1.508806 0.000000 15 H 5.162695 2.996297 2.118797 1.036566 0.000000 16 H 5.412300 4.312175 2.157454 1.064344 1.689724 17 H 5.160106 3.675424 2.127349 1.039268 1.664293 18 H 3.253181 3.017128 1.066590 2.119106 2.464311 19 H 3.234847 3.706324 1.066072 2.119686 2.985488 20 H 4.627345 2.983810 3.786991 3.965281 4.067565 21 H 4.035023 3.712844 3.215903 3.635488 4.167219 16 17 18 19 20 16 H 0.000000 17 H 1.688496 0.000000 18 H 2.473671 2.992341 0.000000 19 H 2.468998 2.479913 1.695837 0.000000 20 H 4.976283 3.469179 4.665310 4.150753 0.000000 21 H 4.476599 3.094107 4.204196 3.122291 1.735418 21 21 H 0.000000 Interatomic angles: C1-Si2-C3= 96.3163 Si2-C1-C4= 74.528 C1-C4-C3= 84.2398 Si2-C3-C4=103.9989 Si2-C1-C5=103.4574 C1-C5-C3= 84.0485 Si2-C3-C5= 73.8935 C1-C5-C4=109.256 Si2-C5-C4= 73.8698 C3-C4-C5=109.5577 Si2-C1-H6=128.9012 C3-C1-H6= 87.0848 C1-H6-C4= 70.0904 Si2-C4-H6= 96.7072 C3-C4-H6=136.595 C1-C5-H6=111.69 Si2-C5-H6=149.7741 C3-C5-H6=145.8522 C4-C5-H6=111.4316 Si2-C1-H7= 98.4487 C3-C1-H7= 68.2933 Si2-C3-H7= 77.9175 C1-H7-C4= 71.4061 Si2-C4-H7= 77.1319 C3-C4-H7= 99.1197 C1-C5-H7=109.1123 Si2-C5-H7= 99.1933 C3-C5-H7= 95.6629 C4-C5-H7=108.8155 C1-H7-H6= 67.423 C3-H7-H6= 95.6809 C4-H7-H6= 67.47 H6-C5-H7=106.4412 Si2-C1-H8= 80.1244 C1-C3-H8= 68.1108 Si2-C3-H8=100.9383 C1-C4-H8= 95.8265 Si2-C4-H8=102.2645 C3-C4-H8=109.4007 C1-C5-H8= 99.0651 Si2-C5-H8= 79.3655 C3-H8-C5= 71.5595 C5-C4-H8=108.7588 C1-H6-H8= 75.1165 C3-H8-H6= 97.5995 H6-C4-H8= 90.5614 H6-C5-H8= 92.4205 H7-C1-H8= 73.4336 H7-C3-H8= 73.2715 H7-C4-H8=136.3955 H7-C5-H8=136.4541 H7-H6-H8= 91.0331 C1-C3-H9= 86.837 Si2-C3-H9=128.5646 C1-C4-H9=145.8912 Si2-C4-H9=147.3823 C3-C4-H9=111.353 C1-C5-H9=136.208 Si2-C5-H9= 96.8648 C3-H9-C5= 70.4757 C5-C4-H9=111.3991 C1-H6-H9= 92.7811 C3-H9-H6= 93.2741 H6-C4-H9= 98.4572 H6-C5-H9= 98.5194 C1-H7-H9= 97.3377 C3-H9-H7= 75.3311 H7-C4-H9= 92.4801 H7-C5-H9= 90.7442 H6-H7-H9= 73.8315 C1-H8-H9= 95.5451 C3-H8-H9= 67.2009 H8-C4-H9=106.2766 C5-H8-H9= 67.4647 H6-H8-H9= 73.9287 H7-H9-H8= 91.1758 C1-Si2-H10=103.2515 C1-C3-H10=115.7389 Si2-C3-H10=108.5536 C1-C4-H10= 93.6731 Si2-H10-C4= 71.4655 C4-C3-H10=110.4563 C1-C5-H10= 93.629 C5-Si2-H10= 69.9972 C5-C3-H10=103.3627 C5-C4-H10=104.5971 H6-C4-H10=130.2323 H6-C5-H10=151.7108 C1-H7-H10= 84.3742 Si2-H10-H7= 69.5511 H7-C3-H10= 81.2609 H7-C4-H10= 83.5918 C5-H7-H10= 83.5618 H6-H7-H10=115.4384 H8-C3-H10=135.6476 H8-C4-H10=134.2458 H8-C5-H10= 70.5059 Si2-H10-H9= 97.8806 H9-C3-H10= 88.5912 H9-C4-H10= 89.222 C5-H9-H10= 80.0873 H6-H9-H10=104.68 H7-H9-H10= 72.649 H8-H9-H10= 92.3216 C1-Si2-H11=111.1053 C1-C3-H11=136.4286 Si2-C3-H11=115.119 C1-C4-H11=102.4472 Si2-H11-C4= 69.4179 C4-C3-H11=112.1419 C5-Si2-H11= 82.1842 C5-C3-H11=143.1568 C5-C4-H11=133.9775 H6-C4-H11=156.9448 H7-C3-H11=160.2829 H7-C4-H11=126.2212 C1-H8-H11= 88.673 Si2-H11-H8= 78.3881 H8-C3-H11= 89.1952 H8-C4-H11= 87.4417 C5-H8-H11= 98.2697 H6-H8-H11=124.3637 Si2-H11-H9= 89.45 H9-C3-H11=104.7373 H9-C4-H11=104.1515 C5-H9-H11= 89.8587 H6-H9-H11=109.5887 H7-H9-H11= 98.2014 H9-H8-H11= 78.6777 Si2-H10-H11= 72.4655 H10-C3-H11=106.5537 C4-H10-H11= 67.2432 C5-H10-H11= 90.5795 H7-H10-H11=111.8459 H8-H11-H10= 92.7382 H9-H10-H11= 78.3798 C1-Si2-F12=109.9318 C1-C3-F12= 60.8435 C3-Si2-F12=109.5967 C4-C1-F12= 91.4094 C4-Si2-F12=124.3745 C4-C3-F12=119.2194 C5-C1-F12=105.93 C5-Si2-F12=111.204 C5-C3-F12= 83.9558 H6-C1-F12=132.5744 H7-C1-F12= 86.8831 H7-C3-F12= 75.5376 H8-C1-F12=105.3103 H8-C3-F12=128.5133 H9-C3-F12=131.6375 C1-F12-H10= 73.6815 H10-Si2-F12= 85.0668 C3-H10-F12= 81.698 C4-H10-F12=100.7291 C5-H10-F12= 77.3551 H7-H10-F12= 75.6735 H9-H10-F12=123.7673 H11-Si2-F12=117.0711 H11-C3-F12=123.5665 H11-H10-F12=101.1371 C1-Si2-C13=117.0326 C3-Si2-C13=117.3662 C4-Si2-C13=126.4378 C5-Si2-C13=139.1922 H10-Si2-C13=129.8107 H11-Si2-C13= 94.9113 C1-F12-C13= 68.6831 F12-Si2-C13=106.2895 C3-F12-C13= 68.9171 H10-F12-C13= 88.4865 C1-Si2-C14=101.9016 C3-Si2-C14=145.4862 C4-Si2-C14=143.7328 C5-Si2-C14=134.162 H10-Si2-C14=154.2699 H11-Si2-C14=123.1171 F12-Si2-C14= 91.4398 Si2-C13-C14=115.7463 F12-C13-C14= 96.6488 C1-F12-H15= 87.1704 Si2-F12-H15= 77.1481 C3-F12-H15=111.3144 H10-F12-H15=131.0586 Si2-C13-H15=100.4345 F12-C13-H15= 73.3778 Si2-C14-H15= 91.1327 F12-H15-C14=100.2034 C13-C14-H15=111.3413 Si2-C13-H16=142.7939 F12-C13-H16=119.9127 Si2-C14-H16=148.8567 C13-C14-H16=112.8129 F12-H15-H16=131.8964 C13-H15-H16= 67.9349 H15-C14-H16=107.0746 Si2-C13-H17=100.2684 F12-C13-H17= 95.2251 Si2-C14-H17= 91.2615 C13-C14-H17=111.8864 F12-H15-H17=100.1704 C13-H15-H17= 67.195 H15-C14-H17=106.5944 C13-H17-H16= 67.7345 H16-C14-H17=106.7647 H15-H17-H16= 60.5216 C1-Si2-H18=141.5472 C3-Si2-H18=103.6113 C4-Si2-H18=126.2284 C5-Si2-H18=154.2677 H10-Si2-H18=108.5701 H11-Si2-H18= 81.6576 F12-Si2-H18= 93.9857 Si2-C13-H18=107.9788 F12-C13-H18= 90.6788 Si2-H18-C14= 78.0815 C14-C13-H18=109.5401 Si2-H18-H15= 77.8685 F12-H15-H18= 66.2502 H15-C13-H18= 95.662 H15-C14-H18= 96.6369 Si2-H18-H16=102.5718 H16-C13-H18= 94.0723 H16-C14-H18= 96.3077 H16-H15-H18= 70.2882 Si2-H18-H17= 68.2898 H17-C13-H18=136.4838 H17-C14-H18=140.1879 H17-H15-H18= 90.7782 H17-H16-H18= 89.8905 C1-Si2-H19=103.4216 C3-Si2-H19=101.2297 C4-Si2-H19=102.4433 C5-Si2-H19=116.5556 H10-Si2-H19=121.265 H11-Si2-H19= 81.0761 F12-Si2-H19=130.8526 Si2-C13-H19=108.0964 F12-C13-H19=141.77 Si2-H19-C14= 78.0423 C14-C13-H19=109.6173 Si2-H19-H15= 68.3151 F12-H15-H19= 76.5739 H15-C13-H19=136.6919 H15-C14-H19=139.5821 Si2-H19-H16=102.6724 H16-C13-H19= 93.7997 H16-C14-H19= 95.9796 H15-H16-H19= 89.7392 Si2-H19-H17= 77.6416 H17-C13-H19= 96.1743 H17-C14-H19= 97.5229 H15-H17-H19= 89.9535 H17-H16-H19= 70.3995 Si2-H18-H19= 69.6179 H18-C13-H19=105.3434 C14-H18-H19= 66.435 H15-H18-H19= 89.7563 H16-H19-H18= 70.0824 H17-H19-H18= 89.5114 Si2-C1-H20=114.3135 C3-C1-H20=139.0899 C3-Si2-H20=112.7533 C4-C1-H20=144.5971 C4-Si2-H20= 82.2659 C5-C1-H20=112.5075 Si2-H20-C5= 69.2434 C3-C5-H20=103.1685 C4-C5-H20=134.2061 H6-C1-H20=103.8177 Si2-H20-H6= 90.1913 C4-H6-H20= 90.1707 H6-C5-H20=103.2551 H7-C1-H20= 90.2851 Si2-H20-H7= 76.5525 C3-H7-H20= 89.0898 C4-H7-H20= 97.9877 H7-C5-H20= 88.1134 H6-H7-H20= 77.83 H8-C1-H20=160.0845 H8-C5-H20=125.8847 H8-H6-H20= 98.2628 H9-C5-H20=157.6027 H9-H6-H20=109.9913 H9-H7-H20=123.9026 H10-Si2-H20=111.2631 H10-C5-H20=105.0301 H10-H7-H20=101.715 H11-Si2-H20=131.3986 F12-C1-H20= 84.6773 F12-Si2-H20= 88.8743 C3-F12-H20= 78.2364 C5-H20-F12= 87.3941 H6-H20-F12=110.8374 H7-H20-F12= 80.1861 H10-F12-H20= 90.2092 C13-Si2-H20=117.5446 C13-F12-H20= 81.5763 C14-Si2-H20= 94.1075 H15-F12-H20= 85.7156 H18-Si2-H20=140.1627 H19-Si2-H20=113.4855 Si2-C1-H21=109.7004 C3-C1-H21=112.7907 C3-Si2-H21=100.898 C4-C1-H21=101.3046 C4-Si2-H21= 68.5288 C3-C4-H21= 93.2664 C5-C1-H21=110.0953 Si2-H21-C5= 70.8607 C3-C5-H21= 92.1544 C4-C5-H21=102.8849 H6-C1-H21= 89.1589 Si2-H21-H6= 97.3892 C4-H6-H21= 78.4468 H6-C5-H21= 90.2977 H7-C1-H21=136.2382 H7-C4-H21= 71.3445 H7-C5-H21=134.9039 H7-H6-H21= 91.7201 H8-C1-H21= 79.0778 Si2-H21-H8= 71.7693 C3-H8-H21= 84.0536 C4-H8-H21= 83.714 H8-C5-H21= 82.2179 H8-H6-H21= 71.1293 H9-C4-H21=152.6874 H9-C5-H21=128.5871 H9-H6-H21=102.9313 H9-H8-H21=115.9057 H10-Si2-H21=116.5881 H10-C4-H21=109.8952 H10-C5-H21=108.7447 H11-Si2-H21=107.071 H11-C4-H21=103.16 H11-H8-H21=100.386 F12-C1-H21=133.6115 F12-Si2-H21=128.585 C13-Si2-H21= 94.3317 C14-Si2-H21= 85.3106 H18-Si2-H21=118.1115 H19-Si2-H21= 79.1025 H20-C1-H21=106.766 Si2-H21-H20= 71.5879 C4-H21-H20= 91.9745 C5-H21-H20= 67.412 H6-H21-H20= 77.5582 H7-H20-H21= 92.2679 H8-H21-H20=113.413 F12-H20-H21=100.4051 Dihedral angles: C4-C3-Si2-C1= 9.45 C5-C1-Si2-C3= 14.92 C4-C5-C1-Si2= -36.02 C3-C4-C5-C1= 46.65 C5-C4-C3-Si2= -32.05 H6-C1-Si2-C3= 3.07 C4-H6-C1-Si2= -10.47 C3-C4-H6-C1= 22.86 H6-C4-C3-Si2= -25.7 H6-C5-C1-Si2=-159.77 H6-C5-C3-C1= 120.55 H6-C5-C3-Si2= 131.79 H6-C5-C4-C1= 123.9 H6-C5-C4-Si2= 148.51 H6-C5-C4-C3= 170.55 H7-C1-Si2-C3= 43.44 C4-H7-C1-Si2= -63.99 C3-C4-H7-C1= 76.07 H7-C4-C3-Si2= -59.43 H7-C5-C1-Si2= 82.84 H7-C5-C3-C1=-108.69 H7-C5-C3-Si2= -97.45 H7-C5-C4-C1=-119.04 H7-C5-C4-Si2= -94.43 H7-C5-C4-C3= -72.39 H6-H7-C1-Si2=-136.65 H6-H7-C1-C3=-107.06 H6-H7-C3-Si2= 92.46 H6-H7-C4-C1= 72.6 H6-H7-C4-Si2= 112.01 H6-H7-C4-C3= 148.67 H7-C5-H6-C1= 119. H7-C5-H6-C4=-118.5 H8-C3-Si2-C1= 38.24 H8-C4-C1-Si2=-101.86 H8-C4-C3-C1= 94.17 H8-C4-C3-Si2= 87.09 H8-C5-C1-Si2= -63.48 C3-H8-C5-C1= 75.88 C5-H8-C3-Si2= -60.76 H8-C4-C5-C1= -72.88 H8-C4-C5-Si2= -97.5 H8-C4-C5-C3=-119.53 H8-H6-C1-Si2= -37.46 C3-H8-H6-C1= 49.56 H6-H8-C3-Si2= -64.46 H8-C4-H6-C1= -96.73 H8-C5-H6-C1=-100.75 H6-C5-H8-C3=-171.7 H8-C4-C5-H6= 51.01 H8-C3-C1-H7= 87.97 H8-C4-H7-C1= -54.95 H8-C4-H7-C3=-131.02 H8-C5-H7-C1= 127.34 H7-C5-H8-C3= -54.59 H8-C4-C5-H7= 168.08 H8-H6-H7-C1= 73.08 H7-H6-H8-C3= -14.54 H8-C4-H7-H6= 17.65 H8-C5-H7-H6=-111.99 H9-C3-Si2-C1= -4.61 H9-C4-C1-Si2= 127.37 H9-C4-C3-C1=-148.66 H9-C4-C3-Si2=-155.73 H9-C5-C1-Si2= -29.58 C3-H9-C5-C1= 22.71 C5-H9-C3-Si2= -5.33 H9-C4-C5-C1= 170.31 H9-C4-C5-Si2= 145.69 H9-C4-C5-C3= 123.66 H9-H6-C1-Si2= -1.02 C3-H9-H6-C1= -1.33 H6-H9-C3-Si2= 4.11 H9-C4-H6-C1= 156.72 H9-C5-H6-C1=-147.68 H6-C5-H9-C3= 156.84 H9-C4-C5-H6= -65.79 H9-H7-C1-Si2= -67.61 C3-H9-H7-C1= 49.68 H7-H9-C3-Si2= -32.34 H9-C4-H7-C1=-171.84 H9-C4-H7-C3= 112.09 H9-C5-H7-C1= 140.22 H7-C5-H9-C3= -96.42 H9-C4-C5-H7= 51.27 H9-H7-H6-C1=-105.34 H6-H7-H9-C3= 113.56 H9-C4-H7-H6= -99.24 H9-C5-H7-H6= -99.11 H9-H8-C1-Si2= 88.68 H9-H8-C3-C1=-107.01 H9-H8-C3-Si2=-133.42 H9-C4-H8-C1= 153.74 H9-C4-H8-C3=-120.33 H9-H8-C5-C1= 148.19 H9-H8-C5-Si2= 109.92 H9-H8-C5-C3= 72.31 H9-C4-H8-C5= 120.04 H9-H8-H6-C1= 113.12 H9-C4-H8-H6= 98.98 H9-H8-C5-H6= -99.39 H8-H9-H7-C1= -14.82 H7-H9-H8-C3= 73.31 H9-H8-C5-H7= 17.72 H9-H8-H6-H7= 49.02 H10-C3-Si2-C1=-108.17 C4-H10-Si2-C1= 35.87 H10-C3-C4-C1= 109.22 H10-C3-C4-Si2= 116.3 H10-Si2-C1-C5= -9.1 H10-C3-C5-C1= 117.02 H10-C3-C5-Si2= 105.77 H10-C4-C5-C1= 75.32 C5-C4-H10-Si2= -59.47 H10-C3-C4-C5= 84.25 H10-Si2-C1-H6= -20.94 H10-C3-C1-H6= -88.13 H10-C4-H6-C1= 60.53 H6-C4-H10-Si2= -70.96 H10-C3-C4-H6= 90.59 H10-C5-H6-C1=-151.98 H10-Si2-C5-H6=-149.75 H10-C3-C5-H6=-122.43 H10-C4-C5-H6=-160.78 H10-Si2-C1-H7= 19.43 H10-C3-C1-H7= -43.46 H10-C4-H7-C1= 99.22 H7-C4-H10-Si2= -78.82 H10-C3-C4-H7= 56.87 H10-H7-C5-C1= -88.69 H10-Si2-C5-H7= 62.33 H10-C3-C5-H7= 8.33 H10-C4-C5-H7= -43.72 H10-H7-H6-C1= -71.62 H6-H7-H10-Si2= 74.7 H10-C3-H7-H6=-156.31 H10-C4-H7-H6= 171.83 H10-H7-C5-H6= 150.64 H10-Si2-C1-H8= -52.01 H10-C3-H8-C1= 104.98 H10-C4-H8-C1=-100.91 H8-C4-H10-Si2= 76.39 H10-C3-C4-H8=-156.61 H10-C5-H8-C1= -90.66 H10-Si2-C5-H8= -73.46 H10-C3-H8-C5= 70.63 H10-C4-H8-C5=-134.62 H10-C3-H8-H6= 66.93 H10-C4-H8-H6=-155.67 H10-C5-H8-H6= 156.92 H10-H7-C1-H8= 60.9 H10-H7-C5-H8= 38.65 H10-H7-H6-H8= 1.46 H9-H10-Si2-C1= 31.98 H9-C4-H10-Si2=-171.4 H10-C3-C4-H9= -39.44 H10-H9-C5-C1= 48.41 C5-H9-H10-Si2= -31.85 H10-C3-H9-C5= 107.46 H10-C4-H9-C5= 105.39 H10-H9-H6-C1= 23.05 H6-H9-H10-Si2= -32.94 H10-C3-H9-H6= 116.91 H10-C4-H9-H6= 130.62 H10-H9-C5-H6=-177.46 H10-H9-H7-C1= 77.24 H7-H9-H10-Si2= -57.77 H10-C3-H9-H7= 80.46 H10-C4-H9-H7= 83.55 H10-H9-C5-H7= -70.72 H10-H9-H7-H6= 141.12 H10-H9-H8-C1= -61.53 H8-H9-H10-Si2= 32.74 H10-C3-H8-H9= -2.02 H10-C4-H9-H8=-136.3 H10-H9-H8-C5= -78. H10-H9-H8-H6=-105.05 H11-C3-Si2-C1= 132.53 H11-C4-C1-Si2= -13.2 H11-C3-C4-C1=-132.09 H11-C3-C4-Si2=-125.01 H11-Si2-C1-C5= 32.61 H11-C3-C5-C1= -99.33 H11-C3-C5-Si2=-110.58 H11-C4-C5-C1= 32.32 C5-C4-H11-Si2= -8.39 H11-C3-C4-C5=-157.06 H11-Si2-C1-H6= 20.76 H11-C3-C1-H6= 106.93 H11-C4-H6-C1= -11.95 H6-C4-H11-Si2= 20.04 H11-C3-C4-H6=-150.72 H11-Si2-C5-H6=-109.83 H11-C3-C5-H6= 21.22 H11-C4-C5-H6= 156.22 H11-Si2-C1-H7= 61.13 H11-C3-C1-H7= 151.6 H11-C4-H7-C1= 78.58 H7-C4-H11-Si2= -44.52 H11-C3-C4-H7= 175.56 H11-Si2-C5-H7= 102.25 H11-C3-C5-H7= 151.98 H11-C4-C5-H7= -86.72 H11-C3-H7-H6= -41.13 H11-C4-H7-H6= 151.19 H8-H11-Si2-C1= 12.27 H11-C3-H8-C1=-141.86 H11-C4-H8-C1=-102.26 H8-C4-H11-Si2= 105.45 H11-C3-C4-H8= -37.92 H11-H8-C5-C1= 74.16 C5-H8-H11-Si2= -38.6 H11-C3-H8-C5=-176.21 H11-C4-H8-C5=-135.96 H11-H8-H6-C1= 49.51 H6-H8-H11-Si2= -42.12 H11-C3-H8-H6=-179.91 H11-C4-H8-H6=-157.02 H11-H8-C5-H6=-173.42 H11-H8-C1-H7= -91.78 H11-H8-C5-H7= -56.32 H11-H8-H6-H7= -14.59 H9-H11-Si2-C1= -25.97 H9-C4-H11-Si2=-148.4 H11-C3-C4-H9= 79.25 H11-H9-C5-C1= 9.99 C5-H9-H11-Si2= 10.31 H11-C3-H9-C5=-145.78 H11-C4-H9-C5= 150.22 H11-H9-H6-C1= -18. H6-H9-H11-Si2= 25.32 H11-C3-H9-H6=-136.34 H11-C4-H9-H6= 175.45 H11-H9-C5-H6= 144.12 H11-H9-H7-C1= 46.84 H7-H9-H11-Si2= -14.65 H11-C3-H9-H7=-172.79 H11-C4-H9-H7= 128.38 H11-H9-C5-H7=-109.13 H11-H9-H7-H6= 110.71 H9-H8-H11-Si2=-103.51 H11-C3-H8-H9= 111.13 H11-C4-H9-H8= -91.47 H11-H8-H9-C5= 104. H11-H8-H9-H6= 131.05 H11-H8-H9-H7= 98.68 H11-H10-Si2-C1= 107.09 H11-C3-H10-Si2= 124.53 H11-H10-C4-C1=-103.65 H11-H10-C4-Si2= -78.23 H11-C3-H10-C4=-122.04 H11-H10-C5-C1= -75.42 H11-H10-Si2-C5= 101.74 H11-C3-H10-C5=-158.24 H11-H10-C4-C5=-137.7 H11-H10-C4-H6=-149.19 H11-H10-C5-H6= 78.64 H11-H10-H7-C1= -47.27 H11-C3-H10-H7=-161.43 H11-H10-C4-H7=-157.05 H11-H10-H7-C5= -4.57 H11-H10-H7-H6= 14.43 H10-H11-H8-C1= 58.31 H8-H11-H10-Si2= -76.17 H11-H10-C4-H8= -1.85 H10-H11-H8-C5= 27.29 H10-H11-H8-H6= 23.77 H8-H11-H10-H7= -17.59 H11-C3-H10-H9=-104.96 H11-H10-C4-H9= 110.37 H11-H10-H9-C5=-102.03 H11-H10-H9-H6=-103.13 H11-H10-H9-H7=-127.95 H10-H11-H8-H9= -37.62 F12-Si2-C3-C1= 113.8 F12-Si2-C1-C4=-119.34 F12-C3-C4-C1= 23.63 F12-Si2-C3-C4= 123.24 F12-Si2-C1-C5= -98.6 F12-C3-C5-C1= 42.47 F12-Si2-C3-C5= 104.65 F12-C1-C5-C4= -69.11 F12-Si2-C5-C4=-120.88 F12-C3-C4-C5= -1.34 F12-Si2-C1-H6=-110.45 F12-C3-C1-H6=-143.67 F12-C1-H6-C4= -52.96 F12-Si2-C4-H6= 89.87 F12-C3-C4-H6= 5. F12-C1-C5-H6= 167.15 F12-Si2-C5-H6= 134.1 F12-C3-C5-H6= 163.02 F12-Si2-C1-H7= -70.08 F12-C3-C1-H7= -99. F12-Si2-C3-H7= 81.99 F12-C1-H7-C4= -93.98 F12-Si2-C4-H7= 46.64 F12-C3-C4-H7= -28.72 F12-C1-C5-H7= 49.75 F12-Si2-C5-H7= -13.82 F12-C3-C5-H7= -66.22 F12-C1-H7-H6=-166.65 F12-C3-H7-H6= 125.48 F12-Si2-C1-H8=-141.51 F12-C3-H8-C1= -7.79 F12-Si2-C3-H8= 152.04 F12-C1-C4-H8=-129.43 F12-Si2-C4-H8=-178.09 F12-C3-C4-H8= 117.8 F12-C1-C5-H8= -96.56 F12-Si2-C5-H8=-149.61 F12-C3-H8-C5= -42.14 F12-C1-H6-H8= -79.95 F12-C3-H8-H6= -45.84 F12-Si2-C3-H9= 109.18 F12-C1-C4-H9= 99.79 F12-Si2-C4-H9= -27.42 F12-C3-C4-H9=-125.03 F12-C1-C5-H9= -62.66 F12-Si2-C5-H9=-105.7 F12-C3-H9-C5= 37. F12-C1-H6-H9= -43.51 F12-C3-H9-H6= 46.45 F12-C1-H7-H9= -97.6 F12-C3-H9-H7= 10. F12-C1-H8-H9= 68.64 F12-C3-H8-H9=-114.8 F12-H10-C3-C1= -47.78 F12-Si2-C3-H10= 5.62 F12-H10-C4-C1= -5.96 F12-Si2-H10-C4= 145.21 F12-H10-C3-C4=-116.5 H10-F12-C1-C5= 28.25 F12-Si2-H10-C5= 114.69 F12-H10-C3-C5= -80.31 F12-H10-C4-C5= -40.01 H10-F12-C1-H6= 36.27 F12-H10-C4-H6= -51.51 F12-H10-C5-H6= 179.93 F12-H10-H7-C1= 49.18 F12-Si2-H10-H7= 94.14 F12-H10-C3-H7= -77.12 F12-H10-C4-H7= -59.36 F12-H10-H7-C5= 91.89 F12-H10-H7-H6= 110.88 H10-F12-C1-H8= -22.3 F12-H10-C3-H8=-132.1 F12-H10-C4-H8= 95.84 F12-H10-C5-H8= 124.21 H9-H10-F12-C1= -9.31 F12-Si2-H10-H9= 141.32 F12-H10-C3-H9=-133.58 F12-H10-C4-H9=-151.95 F12-H10-H9-C5= -6.31 F12-H10-H9-H6= -7.4 F12-H10-H9-H7= -32.23 F12-H10-H9-H8= 58.28 F12-Si2-C3-H11=-113.67 F12-C1-C4-H11= -40.78 F12-Si2-H11-C4= 113.35 F12-C3-H11-C4=-154.49 F12-C1-H8-H11= -9.85 F12-Si2-H11-H8= 139.69 F12-C3-H11-H8=-137.57 F12-Si2-H11-H9= 101.45 F12-C3-H11-H9= 177.5 H11-H10-F12-C1= 74.06F12-Si2-H10-H11=-143.57 F12-H10-C3-H11= 121.46 F12-H10-H11-C4= -97.08 F12-H10-H11-H8= -96.48 F12-H10-H11-H9=-122.54 C13-Si2-C3-C1=-124.9 C13-Si2-C1-C4= 119.33 C13-Si2-C3-C4=-115.45 C13-Si2-C1-C5= 140.06 C13-Si2-C3-C5=-134.05 C13-Si2-C5-C4= 83.66 C13-Si2-C1-H6= 128.22 C13-Si2-C4-H6=-112.09 C13-Si2-C5-H6= -21.36 C13-Si2-C1-H7= 168.59 C13-Si2-C3-H7=-156.71 C13-Si2-C4-H7=-155.32 C13-Si2-C5-H7=-169.29 C13-Si2-C1-H8= 97.15 C13-Si2-C3-H8= -86.66 C13-Si2-C4-H8= -20.05 C13-Si2-C5-H8= 54.93 C13-Si2-C3-H9=-129.52 C13-Si2-C4-H9= 130.62 C13-Si2-C5-H9= 98.84 C13-Si2-C3-H10= 126.93 C13-Si2-H10-C4=-107.66 C13-Si2-H10-C5=-138.18 C13-Si2-H10-H7=-158.73 C13-Si2-H10-H9=-111.54 C13-Si2-C3-H11= 7.63 C13-Si2-H11-C4=-135.55 C13-Si2-H11-H8=-109.2 C13-Si2-H11-H9=-147.44C13-Si2-H10-H11= -36.44 C13-Si2-F12-C1= 127.56 C13-F12-C3-C1= -77.25 C13-Si2-F12-C3=-127.76 C13-F12-C1-C4= 90.28 C13-F12-C3-C4=-101.34 C13-F12-C1-C5= 123.11 C13-F12-C3-C5=-102.12 C13-F12-C1-H6= 131.13 C13-F12-C1-H7= 144.44 C13-F12-C3-H7=-123.16 C13-F12-C1-H8= 72.56 C13-F12-C3-H8= -68.97 C13-F12-C3-H9=-131.77C13-Si2-F12-H10=-130.11 C13-F12-H10-C3= -25.48 C13-F12-H10-C4= -62.8 C13-F12-H10-C5= -82.22 C13-F12-H10-H7=-104.1 C13-F12-H10-H9= -77.53 C13-F12-C3-H11= 51.46C13-F12-H10-H11= 5.85 C14-Si2-C3-C1=-121.81 C14-Si2-C1-C4= 144.71 C14-Si2-C3-C4=-112.37 C14-Si2-C1-C5= 165.44 C14-Si2-C3-C5=-130.96 C14-Si2-C5-C4= 124.64 C14-Si2-C1-H6= 153.59 C14-Si2-C4-H6= -79.81 C14-Si2-C5-H6= 19.62 C14-Si2-C1-H7=-166.04 C14-Si2-C3-H7=-153.62 C14-Si2-C4-H7=-123.04 C14-Si2-C5-H7=-128.3 C14-Si2-C1-H8= 122.53 C14-Si2-C3-H8= -83.57 C14-Si2-C4-H8= 12.23 C14-Si2-C5-H8= 95.92 C14-Si2-C3-H9=-126.43 C14-Si2-C4-H9= 162.9 C14-Si2-C5-H9= 139.82 C14-Si2-C3-H10= 130.01 C14-Si2-H10-C4=-131.74 C14-Si2-H10-C5=-162.26 C14-Si2-H10-H7= 177.19 C14-Si2-H10-H9=-135.63 C14-Si2-C3-H11= 10.72 C14-Si2-H11-C4=-135.12 C14-Si2-H11-H8=-108.77 C14-Si2-H11-H9=-147.01C14-Si2-H10-H11= -60.52 C14-Si2-F12-C1= 103.21 C14-Si2-F12-C3=-152.11C14-Si2-F12-H10=-154.46 C14-C13-Si2-C1= 62.52 C14-C13-Si2-C3= 176.3 C14-C13-Si2-C4= 138.06 C14-C13-Si2-C5= 95.51C14-C13-Si2-H10=-157.99C14-C13-Si2-H11= 179.24 C14-C13-F12-C1= 96.15C14-C13-Si2-F12= -60.7 C14-C13-F12-C3= 159.34 C14-C13-F12-H10= 169.2 H15-F12-Si2-C1=-102.11 H15-F12-C3-C1= -72.46 H15-F12-Si2-C3= 153.22 H15-F12-C1-C4= 129.82 H15-F12-Si2-C4=-172.81 H15-F12-C3-C4= -96.54 H15-F12-C1-C5= 162.65 H15-F12-Si2-C5=-138.12 H15-F12-C3-C5= -97.32 H15-F12-C1-H6= 170.67 H15-F12-C1-H7=-176.01 H15-F12-C3-H7=-118.36 H15-F12-C1-H8= 112.1 H15-F12-C3-H8= -64.17 H15-F12-C3-H9=-126.97H15-F12-Si2-H10= 155.57 H15-F12-H10-C3= -28.41 H15-F12-H10-C4= -65.73 H15-F12-H10-C5= -85.15 H15-F12-H10-H7=-107.02 H15-F12-H10-H9= -80.46H15-F12-Si2-H11= 129.91 H15-F12-C3-H11= 56.26 H15-F12-H10-H11= 2.92 H15-C13-Si2-C1= 86.16 H15-C13-Si2-C3=-160.06 H15-C13-Si2-C4= 161.7 H15-C13-Si2-C5= 119.16H15-C13-Si2-H10=-134.35 H15-C13-Si2-H11=-157.12 H15-C13-F12-C1= 110.2 H15-C13-Si2-F12= -37.05 H15-C13-F12-C3= 173.4 H15-C13-F12-H10=-176.74 H15-C14-Si2-C1= 107.6 H15-C14-Si2-C3=-132.07 H15-C14-Si2-C4= 168.38 H15-C14-Si2-C5= 118.81 H15-C14-Si2-H10= -84.72H15-C14-Si2-H11=-127.17 C14-H15-F12-C1= -40.18 H15-C14-Si2-F12= -3.12 C14-H15-F12-C3= 14.29C14-H15-F12-H10= 25.23 H15-C14-C13-Si2= 59.95H15-C14-C13-F12= 30.71 H16-C13-Si2-C1= 62.24 H16-C13-Si2-C3= 176.02 H16-C13-Si2-C4= 137.78 H16-C13-Si2-C5= 95.24 H16-C13-Si2-H10=-158.27H16-C13-Si2-H11= 178.96 H16-C13-F12-C1= 110.82 H16-C13-Si2-F12= -60.97 H16-C13-F12-C3= 174.01H16-C13-F12-H10=-176.13 H16-C14-Si2-C1=-125.49 H16-C14-Si2-C3= -5.16 H16-C14-Si2-C4= -64.71 H16-C14-Si2-C5=-114.28H16-C14-Si2-H10= 42.19H16-C14-Si2-H11= -0.26 H16-C14-Si2-F12= 123.79H16-C14-C13-Si2=-179.63H16-C14-C13-F12= 151.13 H16-H15-F12-C1= -62. H16-H15-F12-Si2= -24.93 H16-H15-F12-C3= -7.53 H16-H15-F12-H10= 3.41H16-H15-C13-Si2=-160.26H16-H15-C13-F12= 179.27 H16-C14-H15-F12=-152.65H16-C14-H15-C13=-123.74 H17-C13-Si2-C1= 39.2 H17-C13-Si2-C3= 152.98 H17-C13-Si2-C4= 114.74 H17-C13-Si2-C5= 72.2 H17-C13-Si2-H10= 178.69H17-C13-Si2-H11= 155.92 H17-C13-F12-C1= 69.08 H17-C13-Si2-F12= -84.01 H17-C13-F12-C3= 132.27H17-C13-F12-H10= 142.14 H17-C14-Si2-C1= 0.98 H17-C14-Si2-C3= 121.3 H17-C14-Si2-C4= 61.75 H17-C14-Si2-C5= 12.18H17-C14-Si2-H10= 168.65H17-C14-Si2-H11= 126.21 H17-C14-Si2-F12=-109.74H17-C14-C13-Si2= -59.22H17-C14-C13-F12= -88.46 H17-H15-F12-C1= -2.81H17-H15-F12-Si2= 34.25 H17-H15-F12-C3= 51.66 H17-H15-F12-H10= 62.6 H17-H15-C13-Si2= -94.27H17-H15-C13-F12=-114.74 H17-C14-H15-F12= 93.37H17-C14-H15-C13= 122.28H16-H17-C13-Si2= 160.93 H16-H17-C13-F12= 127.18H17-C14-H16-C13=-123.3 H16-H17-H15-F12=-132.7 H16-H17-H15-C13= -76.7 H17-C14-H16-H15= 113.86 H18-Si2-C3-C1=-146.87 H18-Si2-C1-C4= 115.53 H18-Si2-C3-C4=-137.43 H18-Si2-C1-C5= 136.26 H18-Si2-C3-C5=-156.02 H18-Si2-C5-C4= 46.72 H18-Si2-C1-H6= 124.41 H18-Si2-C4-H6=-142.86 H18-Si2-C5-H6= -58.3 H18-Si2-C1-H7= 164.78 H18-Si2-C3-H7=-178.68 H18-Si2-C4-H7= 173.91 H18-Si2-C5-H7= 153.77 H18-Si2-C1-H8= 93.35 H18-Si2-C3-H8=-108.63 H18-Si2-C4-H8= -50.82 H18-Si2-C5-H8= 17.99 H18-Si2-C3-H9=-151.49 H18-Si2-C4-H9= 99.85 H18-Si2-C5-H9= 61.9 H18-Si2-C3-H10= 104.95 H18-Si2-H10-C4=-122.23 H18-Si2-H10-C5=-152.75 H18-Si2-H10-H7=-173.31 H18-Si2-H10-H9=-126.12 H18-Si2-C3-H11= -14.34 H18-Si2-H11-C4=-156.43 H18-Si2-H11-H8=-130.08 H18-Si2-H11-H9=-168.32H18-Si2-H10-H11= -51.01 H18-Si2-F12-C1= 149.35 H18-Si2-F12-C3=-105.97H18-Si2-F12-H10=-108.33 H18-C13-Si2-C1=-174.33 H18-C13-Si2-C3= -60.55 H18-C13-Si2-C4= -98.79 H18-C13-Si2-C5=-141.33 H18-C13-Si2-H10= -34.84H18-C13-Si2-H11= -57.61 H18-C13-F12-C1=-154.09 H18-C13-Si2-F12= 62.46 H18-C13-F12-C3= -90.9 H18-C13-F12-H10= -81.03 C14-H18-Si2-C1= 41.42 C14-H18-Si2-C3= 160.56 C14-H18-Si2-C4= 133.01 C14-H18-Si2-C5= 103.41C14-H18-Si2-H10=-174.29C14-H18-Si2-H11= 155.04 C14-H18-Si2-F12= -88.17H18-C13-C14-Si2=-122.33 H15-H18-Si2-C1= 66.68 H15-H18-Si2-C3=-174.18 H15-H18-Si2-C4= 158.27 H15-H18-Si2-C5= 128.67 H15-H18-Si2-H10=-149.04H15-H18-Si2-H11=-179.71 H18-H15-F12-C1= -89.15 H15-H18-Si2-F12= -62.91 H18-H15-F12-C3= -34.68H18-H15-F12-H10= -23.74 H18-C13-H15-F12= -89.02H15-C14-H18-Si2= 86.84H18-C14-H15-F12= -53.94 H18-C13-C14-H15= -62.38 H16-H18-Si2-C1= 34.95 H16-H18-Si2-C3= 154.09 H16-H18-Si2-C4= 126.54 H16-H18-Si2-C5= 96.94H16-H18-Si2-H10= 179.23 H16-H18-Si2-H11= 148.56H16-H18-Si2-F12= -94.64H16-C14-H18-Si2=-165.08 H18-C13-C14-H16= 58.04H16-H15-H18-Si2=-127.03H18-C13-H15-H16= 90.25 H18-C14-H16-H15= -98.95 H17-H18-Si2-C1= 32.72 H17-H18-Si2-C3= 151.86 H17-H18-Si2-C4= 124.31 H17-H18-Si2-C5= 94.71H17-H18-Si2-H10= 177. H17-H18-Si2-H11= 146.33H17-H18-Si2-F12= -96.87H17-C14-H18-Si2= -39.22 H18-C13-C14-H17= 178.45H17-H15-H18-Si2= -68.95H18-C13-H15-H17= 156.24 H18-C14-H17-H15= 123.08H17-H16-H18-Si2= -3.67H18-C13-H17-H16= 30.66 H18-C14-H17-H16=-122.73H18-H15-H17-H16= -66.7 H19-Si2-C3-C1=-105.07 H19-Si2-C1-C4= 97.36 H19-Si2-C3-C4= -95.63 H19-Si2-C1-C5= 118.09 H19-Si2-C3-C5=-114.22 H19-Si2-C5-C4= 71.09 H19-Si2-C1-H6= 106.24 H19-Si2-C4-H6=-105.87 H19-Si2-C5-H6= -33.93 H19-Si2-C1-H7= 146.61 H19-Si2-C3-H7=-136.88 H19-Si2-C4-H7=-149.1 H19-Si2-C5-H7= 178.14 H19-Si2-C1-H8= 75.18 H19-Si2-C3-H8= -66.83 H19-Si2-C4-H8= -13.82 H19-Si2-C5-H8= 42.36 H19-Si2-C3-H9=-109.69 H19-Si2-C4-H9= 136.84 H19-Si2-C5-H9= 86.27 H19-Si2-C3-H10= 146.75 H19-Si2-H10-C4= -79.09 H19-Si2-H10-C5=-109.61 H19-Si2-H10-H7=-130.16 H19-Si2-H10-H9= -82.98 H19-Si2-C3-H11= 27.46 H19-Si2-H11-C4=-115.1 H19-Si2-H11-H8= -88.75 H19-Si2-H11-H9=-126.99H19-Si2-H10-H11= -7.87 H19-Si2-F12-C1= 129.79 H19-Si2-F12-C3=-125.53H19-Si2-F12-H10=-127.88 H19-C13-Si2-C1= -60.83 H19-C13-Si2-C3= 52.95 H19-C13-Si2-C4= 14.71 H19-C13-Si2-C5= -27.84 H19-C13-Si2-H10= 78.66H19-C13-Si2-H11= 55.89 H19-C13-F12-C1= -37.82 H19-C13-Si2-F12= 175.95 H19-C13-F12-C3= 25.38H19-C13-F12-H10= 35.24 C14-H19-Si2-C1= 93.71 C14-H19-Si2-C3=-166.92 C14-H19-Si2-C4= 158.88 C14-H19-Si2-C5= 126.86C14-H19-Si2-H10=-151.41C14-H19-Si2-H11=-156.58 C14-H19-Si2-F12= -38.33H19-C13-C14-Si2= 122.55 H15-H19-Si2-C1= 102.75 H15-H19-Si2-C3=-157.88 H15-H19-Si2-C4= 167.92 H15-H19-Si2-C5= 135.9 H15-H19-Si2-H10=-142.37H15-H19-Si2-H11=-147.54 H19-H15-F12-C1= -54.17 H15-H19-Si2-F12= -29.29 H19-H15-F12-C3= 0.3 H19-H15-F12-H10= 11.23 H19-C13-H15-F12= 151.46H15-C14-H19-Si2= 40.43H19-C14-H15-F12= -30.73 H19-C13-C14-H15=-177.51 H16-H19-Si2-C1= 99.92 H16-H19-Si2-C3=-160.72 H16-H19-Si2-C4= 165.09 H16-H19-Si2-C5= 133.06H16-H19-Si2-H10=-145.21 H16-H19-Si2-H11=-150.37H16-H19-Si2-F12= -32.13H16-C14-H19-Si2= 165.77 H19-C13-C14-H16= -57.09H15-H16-H19-Si2= 4.66H19-H16-H15-F12= 9.21 H19-C13-H15-H16= -29.28H19-C14-H16-H15=-146.41 H17-H19-Si2-C1= 68.6 H17-H19-Si2-C3= 167.96 H17-H19-Si2-C4= 133.77 H17-H19-Si2-C5= 101.74 H17-H19-Si2-H10=-176.53H17-H19-Si2-H11= 178.31H17-H19-Si2-F12= -63.45 H17-C14-H19-Si2= -86.39H19-C13-C14-H17= 63.32H15-H17-H19-Si2= 69.37 H19-H17-H15-F12= -66.16H19-C13-H15-H17= 36.71H19-C14-H17-H15= 147.21 H17-H16-H19-Si2= -52.34H19-C13-H17-H16= -89.37H19-C14-H17-H16= -98.6 H19-H16-H17-H15= 102.01 H19-H18-Si2-C1= -27.63 H19-H18-Si2-C3= 91.51 H19-H18-Si2-C4= 63.96 H19-H18-Si2-C5= 34.36H19-H18-Si2-H10= 116.65 H19-H18-Si2-H11= 85.98H19-H18-Si2-F12=-157.22H19-C13-H18-Si2=-115.32 H19-H18-C14-Si2= 72.77H19-C13-H18-C14= 117.83H19-H18-H15-F12= 101.01 H19-C13-H18-H15= 141.76H19-H18-C14-H15= 159.61H16-H19-H18-Si2= 112.6 H19-C13-H18-H16= 95.07H19-H18-C14-H16= -92.32H19-H18-H15-H16= -57.84 H17-H19-H18-Si2= 76.98H19-C13-H18-H17= 116.8 H19-H18-C14-H17= 33.55 H19-H18-H15-H17= 0.23H18-H19-H16-H17=-114.79 H20-C1-Si2-C3= 137.6 H20-C1-C4-Si2=-110.36 H20-C1-C4-C3=-103.24 H20-Si2-C3-C4= 25.97 H20-C1-C5-Si2=-123.88 H20-C1-C5-C3=-134.99 H20-C5-C3-Si2= -8.06 H20-C1-C5-C4=-159.9 C4-C5-H20-Si2= -13.17 H20-C5-C4-C3= 34.04 H6-H20-Si2-C3= -19.48 H20-C1-H6-C4=-148.48 C4-H6-H20-Si2= 6.6 H20-H6-C4-C3= 10.97 H20-C1-C5-H6= 76.36 H6-C5-H20-Si2=-152. H20-C5-H6-C4= 149.54 H20-C1-H7-C3=-144.24 H7-H20-Si2-C3= 18.19 H20-C1-H7-C4=-178.63 C4-H7-H20-Si2= -42.26 H20-H7-C4-C3= 75.45 H20-C1-C5-H7= -41.04 H7-C5-H20-Si2= 101.55 H20-C5-H7-C3=-103.05 H20-C5-H7-C4=-136.53 H20-C1-H7-H6= 108.7 H6-H7-H20-Si2=-107.04 H20-H7-H6-C4= 104.09 H20-C5-H7-H6= 103.27 H20-C1-C3-H8= 151.15 H20-Si2-C3-H8= 54.76 H20-C1-C4-H8= 147.78 H20-Si2-C4-H8= 98.63 H20-C1-C5-H8= 172.64 H8-C5-H20-Si2= -49.06 H20-C5-H8-C3= 80.01 H20-C5-C4-H8= -85.49 H20-C1-H6-H8=-175.47 H8-H6-H20-Si2= -18.42 H20-H6-H8-C3= 47.76 H20-H6-C4-H8=-108.62 H20-C5-H8-H6=-108.29 H20-H7-C3-H8= -90.7 H20-H7-C4-H8= -55.57 H20-H7-H6-H8= 98.78 H20-C1-C3-H9= 106.62 H20-Si2-C3-H9= 11.9 H20-C1-C4-H9= 17.01 H20-Si2-C4-H9=-110.71 H20-C1-C5-H9=-153.46 H9-C5-H20-Si2= 14.18 H20-C5-H9-C3= -9.56 H20-C5-C4-H9= 157.7 H20-C1-H6-H9=-139.03 H9-H6-H20-Si2= 21.33 H20-H6-H9-C3= -17.29 H20-H6-C4-H9= 144.83 H20-C5-H9-H6=-166.4 H20-C1-H7-H9= 177.75 H9-H7-H20-Si2= -46.26 H20-H7-H9-C3= 50.9 H20-H7-C4-H9=-172.46 H20-C5-H9-H7= 86.85 H20-H7-H9-H6= -62.66 H20-C1-H8-H9= -49.6 H20-C5-H8-H9= 152.32 H20-H6-H8-H9= 111.32 H20-H7-H9-H8= -13.61 H20-C1-Si2-H10= 113.59 H20-C1-C3-H10= 19.72 H20-Si2-C3-H10= -91.65 H20-C1-C4-H10= -77.04 H20-Si2-H10-C4= 58.35 H20-C1-C5-H10=-116.53 H10-Si2-H20-C5= -35.28 H20-C5-C3-H10= 97.71 H20-C5-C4-H10= 62.71 H10-Si2-H20-H6= -46.04 H20-H6-C4-H10= 48.64 H20-C1-H7-H10=-130.74 H10-Si2-H20-H7= -8.38 H20-H7-C3-H10= 126.01 H20-H7-C4-H10= 98.6 H20-C5-H7-H10=-106.1 H20-Si2-H10-H9= 54.46 H20-C5-H9-H10= 16.14 H20-H6-H9-H10= 7.09 H20-H7-H9-H10= 78.46 H20-C1-Si2-H11= 155.3 H20-C1-C3-H11=-145.23 H20-Si2-C3-H11= 149.05 H20-C1-C4-H11=-123.56 H20-Si2-H11-C4= -1.56 H11-Si2-H20-C5= 6.58 H20-C5-C3-H11=-118.64 H20-C5-C4-H11= 19.71 H11-Si2-H20-H6= -4.19 H20-H6-C4-H11= -23.84 H11-Si2-H20-H7= 33.48 H20-H7-C3-H11=-118.81 H20-H7-C4-H11= 77.97 H20-C1-H8-H11=-128.09 H20-Si2-H11-H8= 24.78 H20-C5-H8-H11= 78.29 H20-H6-H8-H11= 47.71 H20-Si2-H11-H9= -13.45 H20-C5-H9-H11= -22.28 H20-H6-H9-H11= -33.96 H20-H7-H9-H11= 48.05H20-Si2-H10-H11= 129.57 H20-C5-H10-H11=-100.36 H20-H7-H10-H11= -67.53 H20-C1-Si2-F12= 24.08 H20-C1-C3-F12= -35.83 H20-Si2-F12-C3= 113.81 H20-F12-C3-C4= -15.93 F12-Si2-H20-C5=-119.54 H20-C5-C3-F12= 23.16 F12-H20-C5-C4= -41.54 F12-Si2-H20-H6=-130.31 H6-H20-F12-C3= 19.37 F12-H20-H6-C4= -19.83 F12-H20-C5-H6= 179.63 F12-Si2-H20-H7= -92.64 H20-H7-C3-F12= 47.8 F12-H20-H7-C4= -75.84 F12-H20-C5-H7= 73.18 F12-H20-H7-H6=-140.62 H20-F12-C3-H8= 16.44 F12-H20-C5-H8= -77.43 F12-H20-H6-H8= -44.85 H20-F12-C3-H9= -46.36 F12-H20-C5-H9= -14.19 F12-H20-H6-H9= -5.1 F12-H20-H7-H9= -79.84 H20-C1-F12-H10= 140.16H20-Si2-F12-H10= 111.45 H20-F12-H10-C3= 56.08 H20-F12-H10-C4= 18.76 H20-C5-H10-F12= 0.92 H10-F12-H20-H6= 1.02 H20-H7-H10-F12= 28.92 H20-F12-H10-H9= 4.04 H20-F12-C3-H11= 136.87 H20-F12-H10-H11= 87.42 H20-C1-Si2-C13= -97.25 C13-Si2-H20-C5= 132.63 C13-Si2-H20-H6= 121.87 C13-Si2-H20-H7= 159.53 H20-C1-F12-C13=-124.98 H20-Si2-C13-F12= 97.43 C13-F12-H20-C5= 89.3 C13-F12-H20-H6= 89.46 C13-F12-H20-H7= 115.17 H20-C1-Si2-C14= -71.87 C14-Si2-H20-C5= 149.1 C14-Si2-H20-H6= 138.33 C14-Si2-H20-H7= 176. H20-Si2-C13-C14= 36.73 H20-F12-C13-C14= 78.77 H20-C1-F12-H15= -85.44H20-Si2-F12-H15= -92.98 H15-F12-H20-C5= 132.04 H15-F12-H20-H6= 132.2 H15-F12-H20-H7= 157.91 H20-Si2-C13-H15= 60.38H20-F12-C13-H15= 92.82H20-Si2-C14-H15= 85.86 H20-F12-H15-C14= -61.31H20-Si2-C13-H16= 36.46H20-F12-C13-H16= 93.44 H20-Si2-C14-H16=-147.23H20-F12-H15-H16= -83.13H20-Si2-C13-H17= 13.42 H20-F12-C13-H17= 51.7 H20-Si2-C14-H17= -20.77H20-F12-H15-H17= -23.94 H20-C1-Si2-H18=-101.06 H18-Si2-H20-C5= 145.58 H18-Si2-H20-H6= 134.82 H18-Si2-H20-H7= 172.49H20-Si2-C13-H18= 159.89H20-F12-C13-H18=-171.47 H20-Si2-H18-C14= 4.86H20-Si2-H18-H15= 30.12H20-F12-H15-H18=-110.28 H20-Si2-H18-H16= -1.62H20-Si2-H18-H17= -3.85 H20-C1-Si2-H19=-119.23 H19-Si2-H20-C5= 105.65 H19-Si2-H20-H6= 94.88 H19-Si2-H20-H7= 132.55 H20-Si2-C13-H19= -86.62H20-F12-C13-H19= -55.2 H20-Si2-H19-C14= 72. H20-Si2-H19-H15= 81.04H20-F12-H15-H19= -75.3 H20-Si2-H19-H16= 78.2 H20-Si2-H19-H17= 46.88H20-Si2-H18-H19= -64.2 H21-C1-Si2-C3=-102.53 H21-C1-C4-Si2= 107.54 H21-C1-C4-C3= 114.67 H21-Si2-C3-C4= -14.72 H21-C1-C5-Si2= 117.17 H21-C1-C5-C3= 106.06 C5-H21-Si2-C3= 40.62 H21-C1-C5-C4= 81.15 C4-C5-H21-Si2= -62.49 H21-C5-C4-C3= 75.07 H6-H21-Si2-C3= 38.18 H21-C1-H6-C4= 104.45 C4-H6-H21-Si2= -35.4 H21-H6-C4-C3= 48.99 H21-C1-C5-H6= -42.6 H6-C5-H21-Si2=-174.58 H21-C5-H6-C4= 103.98 H21-C1-H7-C3= 100.78 H21-Si2-C3-H7= -55.98 H21-C1-H7-C4= 66.39 H21-Si2-C4-H7= -76.24 H21-C4-H7-C3= -90.38 H21-C1-C5-H7=-159.99 H7-C5-H21-Si2= 71.54 H21-C5-H7-C3= -98.75 H21-C5-H7-C4=-132.24 H21-C1-H7-H6= -6.28 H7-H6-H21-Si2= 28.99 H21-H6-H7-C3= -60.2 H21-H6-H7-C4= -76.45 H21-C5-H7-H6= 107.56 H21-C1-C3-H8= -44.55 H21-Si2-C3-H8= 14.08 H21-C1-C4-H8= 5.68 H21-Si2-C4-H8= 59.03 H21-H8-C4-C3= -88.06 H21-C1-C5-H8= 53.69 H8-C5-H21-Si2= -82.18 H21-C5-H8-C3= 98.33 H21-C5-C4-H8= -44.47 H21-C1-H6-H8= 77.46 H8-H6-H21-Si2= -61.52 H21-H6-H8-C3= 76.93 H21-H6-C4-H8= -70.6 H21-C5-H8-H6= -89.97 H21-H8-C3-H7= 61.63 H21-H8-C4-H7= 39.78 H21-C1-C3-H9= -89.08 H21-Si2-C3-H9= -28.78 H21-C1-C4-H9=-125.09 H21-Si2-C4-H9=-150.3 H21-C4-H9-C3=-152.92 H21-C1-C5-H9= 87.59 H9-C5-H21-Si2= -73.41 H21-C5-H9-C3= 59.58 H21-C5-C4-H9=-161.27 H21-C1-H6-H9= 113.9 H9-H6-H21-Si2= -36.61 H21-H6-H9-C3= 23.38 H21-H6-C4-H9=-177.15 H21-C5-H9-H6= -97.25 H21-C1-H7-H9= 62.77 H21-C4-H9-H7= -52.13 H21-C5-H9-H7= 156. H21-H6-H7-H9=-103.41 H21-C1-H8-H9=-158.86 H9-H8-H21-Si2= 70.58 H21-H8-H9-C3= -70.79 H21-H8-C4-H9= 151.61 H21-C5-H8-H9= 170.64 H21-H6-H8-H9= 140.49 H21-H8-H9-H7= 2.53 H21-C1-Si2-H10=-126.54 H21-C1-C3-H10=-175.99 H21-Si2-C3-H10=-132.34 H21-C1-C4-H10= 140.87 H21-Si2-H10-C4= 14.15 H21-C4-C3-H10= 128.49 H21-C1-C5-H10= 124.51 H10-Si2-H21-C5= 20.47 H21-C5-C3-H10= 143.86 H21-C5-C4-H10= 103.74 H10-Si2-H21-H6= 18.02 H21-H6-C4-H10= 86.66 H21-C1-H7-H10= 114.28 H21-Si2-H10-H7= -36.92 H21-C4-H10-H7= 67.48 H21-C5-H7-H10=-101.8 H21-H6-H7-H10= -69.69 H10-Si2-H21-H8= -31.18 H21-H8-C3-H10= 119.33 H21-H8-C4-H10=-103.04 H21-Si2-H10-H9= 10.27 H21-C4-H10-H9= 160.07 H21-C5-H9-H10= 85.28 H21-H6-H9-H10= 47.76 H21-H8-H9-H10= -70.15 H21-C1-Si2-H11= -84.84 H21-C1-C3-H11= 19.07 H21-Si2-C3-H11= 108.37 H21-C1-C4-H11= 94.34 H21-Si2-H11-C4= -39.48 H21-C4-C3-H11=-112.82 H11-Si2-H21-C5= 63.08 H21-C5-C3-H11= -72.49 H21-C5-C4-H11= 60.73 H11-Si2-H21-H6= 60.63 H21-H6-C4-H11= 14.18 H21-C1-H8-H11= 122.65 H21-Si2-H11-H8= -13.14 H21-H8-C3-H11=-127.52 H21-H8-C4-H11=-104.39 H21-C5-H8-H11= 96.61 H21-H6-H8-H11= 76.88 H21-Si2-H11-H9= -51.37 H21-C4-H11-H9=-179.76 H21-C5-H9-H11= 46.87 H21-H6-H9-H11= 6.71 H21-H8-H11-H9= 114.6 H21-Si2-H10-H11= 85.38 H21-C4-H10-H11= -89.57 H21-C5-H10-H11= -51.31 H21-H8-H11-H10= 76.98 H21-C1-Si2-F12= 143.95 H21-C1-C3-F12= 128.47 H21-Si2-F12-C3= 122.74 H21-C4-C3-F12= 42.9 F12-Si2-H21-C5= -85.57 H21-C5-C3-F12= 69.31 F12-Si2-H21-H6= -88.02 F12-Si2-H21-H8=-137.22 H21-H8-C3-F12= 6.55 H21-C1-F12-H10=-111.7 H21-Si2-F12-H10= 120.39 H21-C4-H10-F12= 8.12 H21-C5-H10-F12= 49.98 H21-C1-Si2-C13= 22.62 C13-Si2-H21-C5= 159.57 C13-Si2-H21-H6= 157.12 C13-Si2-H21-H8= 107.93 H21-C1-F12-C13= -16.84H21-Si2-C13-F12= 132.36 H21-C1-Si2-C14= 47.99 C14-Si2-H21-C5=-173.67 C14-Si2-H21-H6=-176.12 C14-Si2-H21-H8= 134.68H21-Si2-C13-C14= 71.66 H21-C1-F12-H15= 22.71 H21-Si2-F12-H15= -84.04H21-Si2-C13-H15= 95.3 H21-Si2-C14-H15= 125.49 H21-Si2-C13-H16= 71.38H21-Si2-C14-H16=-107.6 H21-Si2-C13-H17= 48.34 H21-Si2-C14-H17= 18.86 H21-C1-Si2-H18= 18.81 H18-Si2-H21-C5= 152.62 H18-Si2-H21-H6= 150.17 H18-Si2-H21-H8= 100.97H21-Si2-C13-H18=-165.19 H21-Si2-H18-C14= 50.08H21-Si2-H18-H15= 75.34H21-Si2-H18-H16= 43.61 H21-Si2-H18-H17= 41.38 H21-C1-Si2-H19= 0.64 H19-Si2-H21-C5= 140.11 H19-Si2-H21-H6= 137.67 H19-Si2-H21-H8= 88.47H21-Si2-C13-H19= -51.69 H21-Si2-H19-C14= 93.98H21-Si2-H19-H15= 103.02H21-Si2-H19-H16= 100.19 H21-Si2-H19-H17= 68.87H21-Si2-H18-H19= -18.97 H21-C1-H20-Si2=-121.5 H20-H21-Si2-C3= 112.38 H20-H21-Si2-C4= 103.72 H20-H21-C4-C3= -77.72 H21-C1-H20-C5= 120.88 H20-H21-C5-Si2= -77.42 H20-H21-C5-C3=-106.07 H20-H21-C5-C4=-139.92 H21-C1-H20-H6= 93.34 H20-H21-H6-C4=-104.62 H20-H21-C5-H6= 107.99 H21-C1-H20-H7= 139.09 H7-H20-H21-Si2= -74.49 H21-H20-H7-C3= 55.56 H21-H20-H7-C4= 24.33 H20-H21-C5-H7= -5.88 H21-H20-H7-H6= -40.45 H20-H21-H8-C3= -50.16 H20-H21-H8-C4= -7.57 H20-H21-C5-H8=-159.6 H20-H21-H6-H8=-130.74 H8-H21-H20-H7= -14.72 H20-H21-C4-H9= 77.15 H20-H21-C5-H9=-150.84 H20-H21-H6-H9=-105.83 H21-H20-H7-H9= 20.33 H20-H21-H8-H9= 10.91H20-H21-Si2-H10= 92.23 H20-H21-C4-H10= -54.86 H20-H21-C5-H10= -93.31 H21-H20-H7-H10= 73.38 H20-H21-Si2-H11= 134.84 H20-H21-C4-H11=-103.36 H20-H21-H8-H11= -71.45 H21-C1-H20-F12=-134.06H20-H21-Si2-F12= -13.81 H21-H20-F12-C3= -45.43 F12-H20-H21-C4= 62.93 F12-H20-H21-C5= 82.31 F12-H20-H21-H6= 108.2 F12-H20-H21-H8= 65.72H21-H20-F12-H10= -63.79H20-H21-Si2-C13=-128.67 H21-H20-F12-C13= 24.65H20-H21-Si2-C14=-101.91H21-H20-F12-H15= 67.39 H20-H21-Si2-H18=-135.62H20-H21-Si2-H19=-148.13 ================================================== Vibrational Average of Electric-Field Properties ================================================== Electric dipole --------------- ------------------------------------------------------------------------ Property at reference geometry, Unit: Debye ------------------------------------------------------------------------ X= -0.4282 Y= -1.2259 Z= 1.3566 ------------------------------------------------------------------------ Temperature: 0K, Unit: Debye ------------------------------------------------------------------------ X= -0.4089 Y= -1.2126 Z= 1.3372 ------------------------------------------------------------------------ Temperature: 298K, Unit: Debye ------------------------------------------------------------------------ X= -0.3994 Y= -1.2122 Z= 1.3276 ================================================== Resonance Analysis ================================================== Thresholds ---------- 1-2 Fermi resonances: - Maximum Frequency difference (cm^-1) : 200.000 - Minimum Difference PT2 vs Variational (cm^-1) : 1.000 2-2 Darling-Dennison resonances: - Maximum Frequency difference (cm^-1) : 100.000 - Minimum value of off-diagonal term (cm^-1) : 10.000 1-1 Darling-Dennison resonances: - Maximum Frequency difference (cm^-1) : 100.000 - Minimum value of off-diagonal term (cm^-1) : 10.000 Fermi resonances ---------------- I J + K Freq. Diff. Red. Cubic Const. PT2-Variat.Diff. 3 12 56 0.056 -0.505 5.883 9 21 21 187.675 -233.631 1.761 9 16 16 13.832 -108.741 206.373 9 15 16 12.650 -21.617 1.686 9 14 14 4.190 -110.189 7826.625 10 15 15 7.310 -33.268 12.247 10 15 17 15.811 -41.633 11.877 10 14 14 0.033 -3.927 25491.291 11 16 17 12.387 19.142 1.104 11 15 15 2.705 -47.138 974.677 11 15 17 11.205 -93.434 846.455 11 14 16 0.249 -1.082 1.392 11 14 15 -0.934 5.610 19.010 12 17 17 12.652 63.610 31.579 12 15 15 -4.349 52.763 368.115 12 15 17 4.152 -25.509 92.462 12 15 16 -3.166 -10.940 7.050 13 17 17 11.926 69.483 53.682 13 15 15 -5.075 58.750 356.025 13 15 17 3.425 -26.291 185.764 13 15 16 -3.893 -13.857 9.768 13 14 17 -0.213 1.812 17.347 14 39 45 1.150 -3.843 2.240 15 40 45 0.584 -2.088 1.494 16 41 43 0.001 1.874 ************ 16 20 57 -0.001 -1.052 72253200.321 17 31 48 -1.934 5.125 1.491 18 38 46 -1.364 -4.061 1.674 20 41 45 4.852 -9.858 1.292 20 36 47 0.022 1.136 2604.955 23 40 47 0.122 2.962 660.877 24 41 47 2.592 8.025 3.722 25 41 47 -1.152 -6.180 14.891 25 32 51 -0.005 -1.294 292232.535 29 46 46 -0.393 -5.830 74.521 30 40 52 0.331 -1.492 2.128 31 40 53 -0.265 -1.146 1.449 33 44 49 0.568 5.325 68.522 34 44 50 -0.838 3.416 3.611 35 43 51 1.636 -13.757 127.806 41 43 56 -0.651 2.922 4.121 42 48 50 -0.317 -4.146 145.255 44 46 55 -1.897 9.708 20.335 43 Active Fermi resonances over 43 Darling-Dennison resonances --------------------------- (2-2) I J K L Freq. Diff. Darl. Denn. 1 1 7 7 99.63847 -11.812 1 1 4 4 25.94231 -38.846 3 3 5 5 47.37603 -11.097 5 5 11 11 88.73138 -45.941 5 5 10 10 79.52032 -16.765 5 5 6 6 9.77497 -69.788 6 6 11 11 78.95641 -31.545 6 6 10 10 69.74535 -19.852 6 6 8 8 50.30489 -13.781 7 7 13 13 65.77492 -51.021 7 7 12 12 64.32245 -64.631 10 10 11 11 9.21106 -39.503 11 11 13 13 15.55951 -23.350 11 11 12 12 14.10703 -17.374 12 12 13 13 1.45247 -64.700 14 14 16 16 9.64204 -44.938 14 14 15 15 7.27715 -11.483 15 15 17 17 17.00050 -14.688 18 18 20 20 10.94035 -10.951 18 18 19 19 4.80951 -13.301 22 22 23 23 11.45251 -13.142 26 26 27 27 22.45383 -10.023 22 Active 2-2 Darling-Dennison resonances over 22 (1-1) I J Freq. Diff. Darl. Denn. 1 9 66.16426 -32.467 1 7 49.81924 -28.625 2 6 31.69243 11.060 2 5 26.80495 -26.004 3 8 53.72795 -29.971 3 6 28.57550 -11.081 3 5 23.68802 -29.891 4 13 69.73554 -16.844 4 12 69.00931 17.185 4 7 36.84808 11.310 5 13 52.14544 18.943 5 12 51.41921 16.213 5 11 44.36569 30.066 6 11 39.47820 -18.238 6 10 34.87268 -10.294 6 8 25.15245 13.289 7 9 16.34502 15.045 8 13 22.10551 25.160 8 12 21.37928 22.568 8 11 14.32576 10.063 10 11 4.60553 96.606 11 13 7.77975 40.276 11 12 7.05352 42.272 12 13 0.72624 22.767 14 15 3.63858 -10.369 15 16 1.18244 -13.501 18 19 2.40475 29.902 23 25 61.28852 -11.914 32 35 52.72780 21.970 32 34 45.25448 15.482 38 41 75.72566 -10.690 42 44 15.90847 10.996 50 53 71.65445 14.291 50 51 19.65053 -16.498 51 54 88.36514 107.422 51 52 2.08389 -6.277 52 54 86.28125 -16.072 52 53 49.92003 -11.259 53 55 89.63814 19.642 53 54 36.36122 33.754 54 56 93.87253 -89.397 54 55 53.27692 20.874 56 57 20.48817 -10.309 43 Active 1-1 Darling-Dennison resonances over 43 ================================================== Anharmonic X Matrix ================================================== PT2 model: Deperturbed VPT2 (DVPT2) Ref.: V. Barone, J. Chem. Phys. 122, 1, 014108 (2005) Coriolis contributions to X Matrix (in cm^-1) --------------------------------------------- 1 2 3 4 5 1 0.000000D+00 2 0.000000D+00 0.000000D+00 3 0.000000D+00 0.000000D+00 0.000000D+00 4 0.282974D-03 0.000000D+00 0.000000D+00 0.000000D+00 5 0.000000D+00 0.142287D-04 0.111776D-04 0.000000D+00 0.000000D+00 6 0.000000D+00 0.112719D-04 0.213495D-04 0.000000D+00 0.205572D-04 7 0.155100D-05 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 8 0.000000D+00 0.000000D+00 0.156670D-03 0.000000D+00 0.115487D-04 9 0.108420D-03 0.000000D+00 0.000000D+00 0.682856D-04 0.000000D+00 10 0.000000D+00 0.111559D-03 0.196666D-05 0.000000D+00 0.329081D-04 11 0.000000D+00 0.313653D-04 0.000000D+00 0.000000D+00 0.321715D-04 12 0.000000D+00 0.000000D+00 0.262784D-05 0.119468D-05 0.250934D-04 13 0.000000D+00 0.332822D-05 0.353173D-05 0.109436D-05 0.303467D-04 14 0.422822D-01 0.220011D-03 0.129800D-03 0.573538D-01 0.460879D-03 15 0.681242D-02 0.554091D-02 0.811079D-02 0.184947D-02 0.578756D-01 16 0.983202D-01 0.145860D-02 0.123387D-03 0.753985D-01 0.270407D-02 17 0.111616D-04 0.105293D-02 0.313066D-02 0.346380D-04 0.527934D-01 18 0.153865D-02 0.312836D-01 0.556331D-01 0.618718D-03 0.118877D-02 19 0.131043D-02 0.160087D-01 0.126147D+00 0.812819D-03 0.335147D-02 20 0.219780D-02 0.110796D+00 0.548717D-03 0.120297D-02 0.135465D-02 21 0.842961D-01 0.159939D-03 0.153422D-03 0.483076D-01 0.162558D-04 22 0.295285D-04 0.249016D-02 0.284887D-02 0.182287D-04 0.779958D-02 23 0.117373D-04 0.341204D-02 0.450137D-02 0.170739D-03 0.502195D-01 24 0.114004D-03 0.104644D-01 0.515543D-02 0.154714D-03 0.252833D-02 25 0.356939D-04 0.114317D-01 0.914239D-02 0.198670D-03 0.368527D-01 26 0.491570D-02 0.155206D-03 0.263778D-03 0.261650D-02 0.710497D-03 27 0.504662D-02 0.434821D-04 0.112550D-03 0.215203D-01 0.798032D-03 28 0.819535D-04 0.408943D-02 0.804576D-02 0.405419D-04 0.620556D-02 29 0.510441D-04 0.297250D-01 0.391037D-01 0.663977D-05 0.261765D-03 30 0.263837D-03 0.381434D-01 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0.428714D-02 0.192880D-03 0.206548D-02 0.930399D-03 49 0.114432D-02 0.110721D-02 0.896223D-04 0.101930D-02 0.143789D-03 50 0.119908D-03 0.485619D-03 0.372602D-02 0.106311D-02 0.126365D-02 51 0.155697D-02 0.827424D-04 0.241007D-02 0.102272D-03 0.323769D-03 52 0.404230D-04 0.356725D-03 0.827438D-02 0.120674D-02 0.223176D-02 53 0.239146D-02 0.590150D-02 0.639610D-02 0.531349D-02 0.353310D-02 54 0.173972D-01 0.331554D-01 0.164138D-02 0.433579D-03 0.923687D-03 55 0.202164D-02 0.191234D-01 0.720190D-02 0.515826D-02 0.499509D-02 56 0.196060D-01 0.244397D-01 0.898640D-02 0.386554D-02 0.448637D-02 57 0.110896D-01 0.307732D-02 0.109416D-01 0.109815D-01 0.501361D-02 31 32 33 34 35 31 0.000000D+00 32 0.188621D-02 0.000000D+00 33 0.312808D-03 0.377960D-03 0.000000D+00 34 0.975637D-03 0.649784D-02 0.296664D-03 0.000000D+00 35 0.430375D-03 0.914627D-02 0.205684D-02 0.254570D-02 0.000000D+00 36 0.149984D-03 0.236232D-02 0.138022D-01 0.219982D-03 0.356430D-04 37 0.750055D-02 0.608140D-03 0.275483D-02 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0.702757D-02 0.274583D-01 0.662275D-02 0.306874D-03 53 0.169261D-02 0.217896D-01 0.176771D-01 0.115963D-02 0.159966D-01 54 0.200948D-02 0.277972D-01 0.167767D-01 0.177079D-01 0.376454D-02 55 0.233757D-02 0.130226D-01 0.376154D-01 0.176375D-01 0.232658D-01 56 0.221212D-02 0.987650D-01 0.521400D-01 0.395837D-01 0.492877D-01 57 0.104871D-02 0.126641D+00 0.721145D-01 0.703720D-01 0.740907D-01 36 37 38 39 40 36 0.000000D+00 37 0.237403D-02 0.000000D+00 38 0.216430D-02 0.113446D-01 0.000000D+00 39 0.312745D-02 0.947641D-03 0.117106D-01 0.000000D+00 40 0.960641D-02 0.173995D-02 0.984530D-02 0.496413D-02 0.000000D+00 41 0.693535D-03 0.432921D-02 0.103956D-01 0.382957D-02 0.858909D-02 42 0.539889D-02 0.834029D-03 0.855439D-02 0.100934D-01 0.422485D-02 43 0.102388D-02 0.116853D-02 0.173035D-02 0.170622D-02 0.190971D-02 44 0.342074D-03 0.891424D-03 0.476206D-02 0.155114D-01 0.708878D-02 45 0.135999D-03 0.351709D-02 0.151450D-02 0.451976D-02 0.659693D-02 46 0.874892D-02 0.167521D-03 0.419389D-02 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0.315878D+00 0.458850D+00 0.795568D+00 28 0.531524D-01 0.107920D+01 0.110259D+01 0.443022D+01 0.265244D+01 29 0.830130D-01 0.108529D+01 0.122645D+01 0.251626D+01 0.531327D+01 30 0.133427D+00 0.222424D+01 0.891884D+01 0.607077D+01 0.117501D+02 31 0.792862D+00 0.101137D+02 0.593086D+01 0.812984D+01 0.555184D+01 32 0.937035D+01 0.718486D+00 0.339578D+00 0.623167D+00 0.562423D+00 33 0.241271D+01 0.143298D+01 0.525656D-01 0.128817D+00 0.811043D+00 34 0.935512D+01 0.491352D+00 0.335191D+00 0.504818D+00 0.532398D+00 35 0.952750D+01 0.821999D+00 0.413330D+00 0.657359D+00 0.967949D+00 36 0.431935D+00 0.151952D+01 0.257819D+01 0.214881D+01 0.243167D+01 37 0.488778D+00 0.451784D+01 0.474668D+01 0.767122D+01 0.533447D+01 38 0.122374D+01 0.584298D+01 0.432486D+01 0.217349D+01 0.246458D+01 39 0.859758D+00 0.121933D+01 0.857815D+00 0.110686D+01 0.140528D+01 40 0.511680D+00 0.212208D+01 0.116862D+01 0.970444D+00 0.208070D+01 41 0.960835D+00 0.166274D+01 0.805500D+00 0.128037D+01 0.201606D+01 42 0.209094D+00 0.931537D+00 0.880069D+00 0.103386D+01 0.259521D+01 43 0.585880D+01 0.696205D+00 0.600577D+00 0.185070D+01 0.134697D+01 44 0.973652D+00 0.183484D+01 0.185373D+01 0.195017D+01 0.300444D+01 45 0.395823D+01 0.471734D+00 0.772590D+00 0.204145D+01 0.165634D+01 46 0.109924D+01 0.845846D+00 0.125638D+01 0.183690D+01 0.252173D+01 47 0.124611D+00 0.305207D+01 0.404040D+01 0.253360D+01 0.292618D+01 48 0.302934D+01 0.149874D+00 0.506511D+00 0.413249D+00 0.685622D+00 49 0.167789D+01 0.000000D+00 0.252545D+00 0.406591D+00 0.327815D+00 50 0.457375D+00 0.276202D+01 0.257627D+01 0.383199D+01 0.230731D+01 51 0.108253D+02 0.913522D-01 0.000000D+00 0.756334D+00 0.807861D+00 52 0.499680D+00 0.164965D+01 0.135544D+01 0.238556D+01 0.311580D+01 53 0.505908D+01 0.248819D+01 0.179671D+01 0.156177D+01 0.138174D+01 54 0.225404D+02 0.481926D+00 0.317265D+00 0.930482D+00 0.100450D+01 55 0.679051D+01 0.300080D+01 0.182006D+01 0.172745D+01 0.199935D+01 56 0.166729D+02 0.375883D+01 0.324630D+01 0.368493D+01 0.156690D+01 57 0.153353D+02 0.566698D+01 0.474367D+01 0.721776D+01 0.319396D+01 26 27 28 29 30 26 0.488432D+01 27 0.915829D+01 0.293446D+01 28 0.289190D+00 0.181814D+00 0.149531D+01 29 0.271602D+00 0.171012D+00 0.342931D+01 0.410640D+01 30 0.559721D+00 0.343933D+00 0.375020D+01 0.168614D+02 0.605137D+01 31 0.109354D+01 0.878511D+00 0.746783D+01 0.783321D+01 0.863650D+01 32 0.631555D+01 0.348151D+01 0.463935D+00 0.498172D+00 0.582152D+00 33 0.186984D+01 0.110568D+01 0.303054D+00 0.909680D+00 0.945102D+00 34 0.129491D+02 0.767009D+01 0.351037D+00 0.519121D+00 0.573224D+00 35 0.902608D+01 0.910176D+01 0.435534D+00 0.500837D+00 0.563403D+00 36 0.699420D+00 0.568807D+00 0.194155D+01 0.498691D+01 0.676912D+01 37 0.855577D+00 0.537785D+00 0.898386D+01 0.754830D+01 0.920397D+01 38 0.111912D+01 0.134058D+01 0.255282D+01 0.238270D+01 0.299788D+01 39 0.498093D+00 0.583571D+00 0.125600D+01 0.239141D+01 0.259580D+01 40 0.369900D+00 0.326583D+00 0.709187D+00 0.327358D+01 0.403589D+01 41 0.667704D+00 0.777500D+00 0.137169D+01 0.431034D+01 0.389376D+01 42 0.826177D+00 0.241030D+00 0.148881D+01 0.475862D+01 0.425456D+01 43 0.682262D+01 0.608914D+01 0.140883D+01 0.269193D+01 0.254661D+01 44 0.157903D+01 0.124163D+01 0.273082D+01 0.357890D+01 0.384368D+01 45 0.817121D+01 0.492184D+01 0.121311D+01 0.251268D+01 0.264175D+01 46 0.117705D+01 0.340328D+00 0.171929D+01 0.354442D+01 0.384272D+01 47 0.392967D+00 0.348015D+00 0.391468D+01 0.327318D+01 0.470249D+01 48 0.141261D+01 0.803533D+00 0.241930D+00 0.358747D+00 0.942952D+00 49 0.148165D+01 0.105632D+01 0.188026D+00 0.479729D+00 0.729015D+00 50 0.587539D+00 0.607258D+00 0.526348D+01 0.493262D+01 0.659516D+01 51 0.883808D+01 0.100897D+02 0.660996D+00 0.133853D+01 0.124921D+01 52 0.827659D+00 0.994048D+00 0.414586D+01 0.601125D+01 0.594474D+01 53 0.280886D+01 0.331561D+01 0.256467D+01 0.136035D+01 0.207433D+01 54 0.180488D+02 0.237398D+02 0.691567D+00 0.970269D+00 0.111341D+01 55 0.518402D+01 0.379494D+01 0.186669D+01 0.252011D+01 0.282809D+01 56 0.118950D+02 0.194316D+02 0.476049D+01 0.419865D+01 0.541281D+01 57 0.790078D+01 0.182176D+02 0.784140D+01 0.256593D+01 0.542597D+01 31 32 33 34 35 31 0.378607D+01 32 0.120377D+01 0.246824D+01 33 0.762026D+00 0.362036D+01 0.130546D+01 34 0.960643D+00 0.740179D+01 0.205694D+01 0.460703D+01 35 0.203384D+01 0.727605D+01 0.209196D+01 0.545915D+01 0.475546D+01 36 0.426347D+01 0.887113D+00 0.230757D+01 0.894859D+00 0.575923D+00 37 0.133595D+02 0.115458D+01 0.116587D+01 0.124262D+01 0.798078D+00 38 0.372244D+01 0.123290D+01 0.237107D+01 0.158578D+01 0.143478D+01 39 0.222788D+01 0.115744D+01 0.242691D+01 0.423990D+00 0.118202D+01 40 0.216290D+01 0.157406D+01 0.448311D+01 0.308058D+00 0.665966D+00 41 0.319518D+01 0.600996D+00 0.227816D+00 0.986854D+00 0.762534D+00 42 0.265577D+01 0.244709D+00 -0.943889D-01 0.426707D+00 0.354908D+00 43 0.273352D+01 0.244347D+01 0.717413D+00 0.756330D+01 0.540519D+01 44 0.364245D+01 0.429609D+00 0.415205D+00 0.122127D+01 0.157049D+01 45 0.239861D+01 0.201902D+01 0.453368D+00 0.658415D+01 0.629354D+01 46 0.279031D+01 0.651536D+00 0.000000D+00 0.670582D+00 0.718434D+00 47 0.376888D+01 0.194351D+00 -0.652617D+00 0.523101D+00 0.587755D+00 48 0.620862D+00 0.187334D+01 0.376887D+00 0.122798D+01 0.179429D+01 49 0.450883D+00 0.141936D+01 0.000000D+00 0.229082D+01 0.817855D+00 50 0.589344D+01 0.304816D+00 -0.149332D+01 0.709744D+00 0.109572D+01 51 0.237369D+01 0.136732D+02 0.331538D+01 0.136288D+02 0.147031D+02 52 0.533381D+01 0.464551D+00 -0.657067D+00 0.812669D+00 0.111852D+01 53 0.308365D+01 0.483189D+01 0.000000D+00 0.569056D+01 0.265739D+01 54 0.336930D+01 0.248084D+02 0.587706D+01 0.262503D+02 0.287861D+02 55 0.342411D+01 0.282713D+01 -0.802864D+00 0.424953D+01 0.292698D+01 56 0.709016D+01 0.000000D+00 -0.366890D+01 0.151595D+02 0.103970D+02 57 0.987779D+01 -0.373642D+01 -0.486058D+01 0.780574D+01 0.839407D+01 36 37 38 39 40 36 0.161414D+01 37 0.645709D+01 0.501452D+01 38 0.384055D+01 0.577848D+01 0.218660D+01 39 0.162783D+01 0.255625D+01 0.196480D+01 0.106738D+01 40 0.165239D+01 0.193044D+01 0.232758D+01 0.203426D+01 0.103606D+01 41 0.126327D+01 0.335652D+01 0.238945D+01 0.370452D+01 0.160677D+01 42 0.110971D+01 0.355950D+01 0.131502D+01 0.132474D+01 0.198750D+01 43 0.133405D+01 0.308855D+01 0.187450D+01 0.229134D+01 0.157249D+01 44 0.231085D+01 0.639047D+01 0.336460D+01 0.221193D+01 0.158783D+01 45 0.132927D+01 0.291595D+01 0.123078D+01 0.138904D+01 0.994941D+00 46 0.145795D+01 0.420027D+01 0.105387D+01 0.191500D+01 0.170224D+01 47 0.334053D+01 0.104078D+02 0.834922D+01 0.231717D+01 0.156792D+01 48 0.287756D+00 0.704024D+00 0.250843D+00 0.231145D+00 0.277487D+00 49 0.000000D+00 0.553947D+00 0.000000D+00 -0.440096D+00 -0.197787D+00 50 0.271791D+01 0.113629D+02 0.699347D+01 0.414110D+01 0.240363D+01 51 0.871139D+00 0.194695D+01 0.204692D+01 0.179627D+01 0.113211D+01 52 0.203995D+01 0.877972D+01 0.441690D+01 0.280488D+01 0.252314D+01 53 0.201419D+01 0.622422D+01 0.499145D+01 -0.187975D+00 -0.453430D+00 54 0.137093D+01 0.244145D+01 0.375437D+01 0.205876D+01 0.122265D+01 55 0.144264D+01 0.387877D+01 0.296029D+01 0.873227D+00 0.446198D+00 56 0.000000D+00 0.104023D+02 0.539302D+01 0.144149D+01 0.000000D+00 57 0.000000D+00 0.160274D+02 0.616128D+01 0.220413D+01 0.000000D+00 41 42 43 44 45 41 0.139314D+01 42 0.287788D+01 0.178296D+01 43 0.492547D+01 0.135314D+01 0.557375D+01 44 0.360039D+01 0.680901D+01 0.483689D+01 0.249328D+01 45 0.448641D+01 0.184857D+01 0.212296D+02 0.519694D+01 0.562242D+01 46 0.387037D+01 0.623486D+01 0.350364D+01 0.679436D+01 0.339708D+01 47 0.332992D+01 0.374645D+01 0.322832D+01 0.741439D+01 0.281201D+01 48 0.480104D+00 0.674279D+00 0.217419D+01 0.137051D+01 0.224532D+01 49 -0.173076D+00 0.319649D+00 0.237491D+01 0.589155D+00 0.250426D+01 50 0.783434D+01 0.391067D+01 0.134067D+02 0.675342D+01 0.107022D+02 51 0.284476D+01 0.139538D+01 0.182804D+02 0.460032D+01 0.167456D+02 52 0.591661D+01 0.106014D+02 0.331005D+01 0.164560D+02 0.279610D+01 53 0.105173D+01 0.144102D+01 0.335315D+01 0.315844D+01 0.213116D+01 54 0.304025D+01 0.791289D+00 0.249149D+02 0.533355D+01 0.223624D+02 55 0.246927D+01 0.377553D+01 0.593104D+01 0.571900D+01 0.558684D+01 56 0.486487D+01 0.326273D+01 0.393280D+02 0.135012D+02 0.354458D+02 57 0.453263D+01 0.346685D+01 0.232780D+02 0.117746D+02 0.191972D+02 46 47 48 49 50 46 0.163075D+01 47 0.486951D+01 0.360691D+01 48 0.108501D+01 0.792821D+00 0.222928D+00 49 0.448999D+00 0.370696D+00 0.549440D+00 0.265638D+00 50 0.770639D+01 0.168975D+02 0.132097D+01 0.533060D+00 0.996143D+01 51 0.307560D+01 0.158838D+01 0.504109D+01 0.567892D+01 0.565245D+01 52 0.113588D+02 0.114548D+02 0.215299D+01 0.934081D+00 0.104567D+02 53 0.221615D+01 0.695978D+01 0.174134D+01 0.316882D+01 0.748273D+01 54 0.378580D+01 0.182305D+01 0.932364D+01 0.108238D+02 0.722723D+01 55 0.499320D+01 0.508156D+01 0.288667D+01 0.267502D+01 0.598713D+01 56 0.652878D+01 0.118549D+02 0.563417D+01 0.530532D+01 0.203098D+02 57 0.635281D+01 0.131384D+02 0.323806D+01 0.216785D+01 0.218051D+02 51 52 53 54 55 51 0.288174D+02 52 0.652058D+01 0.807331D+01 53 0.366747D+02 0.560426D+01 0.549853D+01 54 0.248860D+03 0.872876D+01 0.806824D+02 0.142781D+03 55 0.197528D+02 0.120670D+02 0.135616D+02 0.416815D+02 0.508046D+01 56 0.753908D+02 0.160352D+02 0.243621D+02 0.179264D+03 0.246375D+02 57 0.269703D+02 0.159852D+02 0.140678D+02 0.587049D+02 0.195504D+02 56 57 56 0.439936D+02 57 0.107014D+03 0.269078D+02 Total Anharmonic X Matrix (in cm^-1) ------------------------------------ 1 2 3 4 5 1 -0.340710D+02 2 -0.737461D+00 -0.458792D+02 3 -0.175286D+00 -0.291416D+01 -0.390712D+02 4 -0.274261D+02 -0.336846D+00 -0.229059D+00 -0.297958D+02 5 0.415074D-02 -0.658616D+01 -0.101962D+02 0.172195D-01 -0.146873D+02 6 0.314349D-01 -0.206955D+01 -0.519085D+01 0.535999D-01 -0.686342D+02 7 -0.119870D+02 -0.710871D-01 0.226444D+00 -0.695216D+01 -0.149168D-01 8 -0.140150D-01 -0.563034D+00 -0.596516D+02 -0.824331D-01 -0.824563D+01 9 -0.560368D+02 -0.245224D+00 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-0.325340D+00 -0.448353D+00 -0.129642D+00 0.930191D-02 -0.674700D+00 54 -0.540698D+00 -0.333652D+00 0.354268D-01 -0.361260D-01 -0.147012D+00 55 -0.246277D+00 -0.290143D-01 0.995038D-01 -0.235927D+00 -0.220507D+00 56 0.294319D+00 -0.145144D+00 -0.281163D+00 -0.127259D+01 -0.978525D-01 57 -0.231098D+00 -0.130713D+00 -0.345945D+00 -0.170552D+01 0.371377D+00 46 47 48 49 50 46 -0.725219D+00 47 0.166791D+00 0.216578D+00 48 0.627393D+00 -0.851240D+00 -0.236470D+00 49 -0.750928D+00 -0.349299D-01 0.196436D+00 -0.291030D+00 50 -0.752834D-03 0.255460D+01 0.894172D+00 -0.309580D+00 -0.166179D+01 51 -0.324053D+00 -0.135300D+00 -0.886685D+00 -0.109707D+01 -0.111195D+01 52 -0.282714D-01 0.166149D+01 -0.974095D+00 -0.670236D-01 -0.831874D+00 53 -0.175696D+00 0.865893D+00 -0.146619D+00 0.375950D-01 -0.936032D+00 54 -0.355499D+00 0.466075D-02 -0.228133D+00 -0.495018D+00 -0.838896D+00 55 -0.776206D+00 0.929685D-01 -0.467804D+00 -0.253192D-01 -0.725716D+00 56 0.277350D+00 -0.439059D+00 -0.361338D+00 -0.927885D+00 -0.172325D+01 57 -0.129264D+01 -0.615414D+00 -0.274258D+00 -0.966225D+00 -0.158937D+01 51 52 53 54 55 51 -0.213955D+01 52 -0.308623D+00 -0.115725D+01 53 -0.130815D+01 -0.128917D+00 -0.633506D-02 54 -0.240770D+01 -0.538796D+00 -0.832152D-01 0.502276D+00 55 -0.101402D+01 -0.975553D-01 -0.245493D+00 -0.717910D+00 -0.614763D-01 56 -0.127167D+01 -0.551202D+00 -0.680217D+00 -0.866266D+00 -0.971553D+00 57 -0.209848D+01 -0.107792D+00 -0.533802D+00 -0.257105D+01 -0.135517D+01 56 57 56 -0.118626D+01 57 -0.415533D+01 -0.156679D+01 ================================================== Deperturbed terms for anharmonicity ================================================== Variational Matrix Definition ----------------------------- NOTE: Types of resonances: 1-2: Fermi resonance - TERM < v+1_i | H | v+2_j> 2-2: Darling-Dennison 2-2 res. - TERM < v+1_i+1_j | H | v+1_k+1_l> 1-1: Darling-Dennison 1-1 res. - TERM < v+1_i | H | v+1_j> 1-3: Darling-Dennison 1-3 res. - TERM < v+1_i | H | v+1_j+1_k+1_l> Type | State 1 | Off-Diagonal | State 2 -- -- -- -- -- -- 1-1 | 57(1) | | 56(1) | 0.46293D+02 | -0.51545D+01 | 0.69015D+02 -- -- -- -- -- -- 1-1 | 56(1) | | 54(1) | 0.69015D+02 | -0.44699D+02 | 0.16667D+03 -- -- -- -- -- -- 1-1 | 55(1) | | 54(1) | 0.11497D+03 | 0.10437D+02 | 0.16667D+03 -- -- -- -- -- -- 1-1 | 55(1) | | 53(1) | 0.11497D+03 | 0.98209D+01 | 0.20511D+03 -- -- -- -- -- -- 1-1 | 54(1) | | 53(1) | 0.16667D+03 | 0.16877D+02 | 0.20511D+03 -- -- -- -- -- -- 1-1 | 54(1) | | 52(1) | 0.16667D+03 | -0.80360D+01 | 0.25367D+03 -- -- -- -- -- -- 1-1 | 54(1) | | 51(1) | 0.16667D+03 | 0.53711D+02 | 0.24850D+03 -- -- -- -- -- -- 1-1 | 53(1) | | 52(1) | 0.20511D+03 | -0.56293D+01 | 0.25367D+03 -- -- -- -- -- -- 1-1 | 53(1) | | 50(1) | 0.20511D+03 | 0.71456D+01 | 0.26954D+03 -- -- -- -- -- -- 1-1 | 52(1) | | 51(1) | 0.25367D+03 | -0.31385D+01 | 0.24850D+03 -- -- -- -- -- -- 1-1 | 51(1) | | 50(1) | 0.24850D+03 | -0.82490D+01 | 0.26954D+03 -- -- -- -- -- -- 1-2 | 44(1) | | 46(1) 55(1) | 0.69510D+03 | 0.34324D+01 | 0.69689D+03 -- -- -- -- -- -- 1-1 | 44(1) | | 42(1) | 0.69510D+03 | 0.54982D+01 | 0.70893D+03 -- -- -- -- -- -- 1-2 | 42(1) | | 48(1) 50(1) | 0.70893D+03 | -0.14659D+01 | 0.70954D+03 -- -- -- -- -- -- 1-2 | 41(1) | | 43(1) 56(1) | 0.77665D+03 | 0.10332D+01 | 0.77322D+03 -- -- -- -- -- -- 1-1 | 41(1) | | 38(1) | 0.77665D+03 | -0.53452D+01 | 0.84856D+03 -- -- -- -- -- -- 1-2 | 35(1) | | 43(1) 51(1) | 0.96190D+03 | -0.48639D+01 | 0.95317D+03 -- -- -- -- -- -- 1-1 | 35(1) | | 32(1) | 0.96190D+03 | 0.10985D+02 | 0.10015D+04 -- -- -- -- -- -- 1-2 | 34(1) | | 44(1) 50(1) | 0.96923D+03 | 0.12077D+01 | 0.96404D+03 -- -- -- -- -- -- 1-1 | 34(1) | | 32(1) | 0.96923D+03 | 0.77412D+01 | 0.10015D+04 -- -- -- -- -- -- 1-2 | 33(1) | | 44(1) 49(1) | 0.99593D+03 | 0.18827D+01 | 0.10085D+04 -- -- -- -- -- -- 1-2 | 31(1) | | 40(1) 53(1) | 0.10382D+04 | -0.40535D+00 | 0.10378D+04 -- -- -- -- -- -- 1-2 | 30(1) | | 40(1) 52(1) | 0.10844D+04 | -0.52749D+00 | 0.10865D+04 -- -- -- -- -- -- 1-2 | 29(1) | | 46(2) | 0.11539D+04 | -0.14575D+01 | 0.11639D+04 -- -- -- -- -- -- 2-2 | 27(2) | | 26(2) | 0.24791D+04 | -0.50114D+01 | 0.24904D+04 -- -- -- -- -- -- 1-2 | 25(1) | | 41(1) 47(1) | 0.12527D+04 | -0.21850D+01 | 0.12703D+04 -- -- -- -- -- -- 1-2 | 25(1) | | 32(1) 51(1) | 0.12527D+04 | -0.45736D+00 | 0.12506D+04 -- -- -- -- -- -- 1-1 | 25(1) | | 23(1) | 0.12527D+04 | -0.59568D+01 | 0.13152D+04 -- -- -- -- -- -- 1-2 | 24(1) | | 41(1) 47(1) | 0.12585D+04 | 0.28371D+01 | 0.12703D+04 -- -- -- -- -- -- 1-2 | 23(1) | | 40(1) 47(1) | 0.13152D+04 | 0.10471D+01 | 0.13259D+04 -- -- -- -- -- -- 2-2 | 23(2) | | 22(2) | 0.26230D+04 | -0.65709D+01 | 0.26259D+04 -- -- -- -- -- -- 1-2 | 20(1) | | 41(1) 45(1) | 0.14219D+04 | -0.34855D+01 | 0.14181D+04 -- -- -- -- -- -- 1-2 | 20(1) | | 36(1) 47(1) | 0.14219D+04 | 0.40152D+00 | 0.14299D+04 -- -- -- -- -- -- 2-2 | 20(2) | | 18(2) | 0.28330D+04 | -0.54755D+01 | 0.28457D+04 -- -- -- -- -- -- 1-1 | 19(1) | | 18(1) | 0.14210D+04 | 0.14951D+02 | 0.14272D+04 -- -- -- -- -- -- 2-2 | 19(2) | | 18(2) | 0.28332D+04 | -0.66507D+01 | 0.28457D+04 -- -- -- -- -- -- 1-2 | 18(1) | | 38(1) 46(1) | 0.14272D+04 | -0.14358D+01 | 0.14315D+04 -- -- -- -- -- -- 1-2 | 17(1) | | 31(1) 48(1) | 0.14585D+04 | 0.18120D+01 | 0.14770D+04 -- -- -- -- -- -- 2-2 | 17(2) | | 15(2) | 0.29102D+04 | -0.73442D+01 | 0.29282D+04 -- -- -- -- -- -- 1-2 | 16(1) | | 41(1) 43(1) | 0.14675D+04 | 0.66246D+00 | 0.14798D+04 -- -- -- -- -- -- 1-2 | 16(1) | | 20(1) 57(1) | 0.14675D+04 | -0.37180D+00 | 0.14703D+04 -- -- -- -- -- -- 1-1 | 16(1) | | 15(1) | 0.14675D+04 | -0.67507D+01 | 0.14667D+04 -- -- -- -- -- -- 2-2 | 16(2) | | 14(2) | 0.29302D+04 | -0.22469D+02 | 0.29410D+04 -- -- -- -- -- -- 1-2 | 15(1) | | 40(1) 45(1) | 0.14667D+04 | -0.73811D+00 | 0.14777D+04 -- -- -- -- -- -- 1-1 | 15(1) | | 14(1) | 0.14667D+04 | -0.51847D+01 | 0.14737D+04 -- -- -- -- -- -- 2-2 | 15(2) | | 14(2) | 0.29282D+04 | -0.57417D+01 | 0.29410D+04 -- -- -- -- -- -- 1-2 | 14(1) | | 39(1) 45(1) | 0.14737D+04 | -0.13587D+01 | 0.14820D+04 -- -- -- -- -- -- 1-2 | 13(1) | | 17(2) | 0.28802D+04 | 0.17371D+02 | 0.29102D+04 -- -- -- -- -- -- 1-2 | 13(1) | | 15(2) | 0.28802D+04 | 0.14687D+02 | 0.29282D+04 -- -- -- -- -- -- 1-2 | 13(1) | | 15(1) 17(1) | 0.28802D+04 | -0.92953D+01 | 0.29232D+04 -- -- -- -- -- -- 1-2 | 13(1) | | 15(1) 16(1) | 0.28802D+04 | -0.48992D+01 | 0.29312D+04 -- -- -- -- -- -- 1-2 | 13(1) | | 14(1) 17(1) | 0.28802D+04 | 0.64053D+00 | 0.29301D+04 -- -- -- -- -- -- 1-1 | 13(1) | | 12(1) | 0.28802D+04 | 0.11384D+02 | 0.28820D+04 -- -- -- -- -- -- 1-1 | 13(1) | | 11(1) | 0.28802D+04 | 0.20138D+02 | 0.28846D+04 -- -- -- -- -- -- 1-1 | 13(1) | | 8(1) | 0.28802D+04 | 0.12580D+02 | 0.29068D+04 -- -- -- -- -- -- 1-1 | 13(1) | | 5(1) | 0.28802D+04 | 0.94714D+01 | 0.29210D+04 -- -- -- -- -- -- 1-1 | 13(1) | | 4(1) | 0.28802D+04 | -0.84222D+01 | 0.29405D+04 -- -- -- -- -- -- 2-2 | 13(2) | | 12(2) | 0.57273D+04 | -0.32350D+02 | 0.57315D+04 -- -- -- -- -- -- 2-2 | 13(2) | | 11(2) | 0.57273D+04 | -0.11675D+02 | 0.57307D+04 -- -- -- -- -- -- 2-2 | 13(2) | | 7(2) | 0.57273D+04 | -0.25510D+02 | 0.57344D+04 -- -- -- -- -- -- 1-2 | 12(1) | | 17(2) | 0.28820D+04 | 0.15902D+02 | 0.29102D+04 -- -- -- -- -- -- 1-2 | 12(1) | | 15(2) | 0.28820D+04 | 0.13191D+02 | 0.29282D+04 -- -- -- -- -- -- 1-2 | 12(1) | | 15(1) 17(1) | 0.28820D+04 | -0.90187D+01 | 0.29232D+04 -- -- -- -- -- -- 1-2 | 12(1) | | 15(1) 16(1) | 0.28820D+04 | -0.38678D+01 | 0.29312D+04 -- -- -- -- -- -- 1-1 | 12(1) | | 11(1) | 0.28820D+04 | 0.21136D+02 | 0.28846D+04 -- -- -- -- -- -- 1-1 | 12(1) | | 8(1) | 0.28820D+04 | 0.11284D+02 | 0.29068D+04 -- -- -- -- -- -- 1-1 | 12(1) | | 5(1) | 0.28820D+04 | 0.81064D+01 | 0.29210D+04 -- -- -- -- -- -- 1-1 | 12(1) | | 4(1) | 0.28820D+04 | 0.85925D+01 | 0.29405D+04 -- -- -- -- -- -- 2-2 | 12(2) | | 11(2) | 0.57315D+04 | -0.86869D+01 | 0.57307D+04 -- -- -- -- -- -- 2-2 | 12(2) | | 7(2) | 0.57315D+04 | -0.32315D+02 | 0.57344D+04 -- -- -- -- -- -- 1-2 | 11(1) | | 16(1) 17(1) | 0.28846D+04 | 0.67679D+01 | 0.29227D+04 -- -- -- -- -- -- 1-2 | 11(1) | | 15(2) | 0.28846D+04 | -0.11785D+02 | 0.29282D+04 -- -- -- -- -- -- 1-2 | 11(1) | | 15(1) 17(1) | 0.28846D+04 | -0.33034D+02 | 0.29232D+04 -- -- -- -- -- -- 1-2 | 11(1) | | 14(1) 16(1) | 0.28846D+04 | -0.38249D+00 | 0.29330D+04 -- -- -- -- -- -- 1-2 | 11(1) | | 14(1) 15(1) | 0.28846D+04 | 0.19835D+01 | 0.29391D+04 -- -- -- -- -- -- 1-1 | 11(1) | | 10(1) | 0.28846D+04 | 0.48303D+02 | 0.28949D+04 -- -- -- -- -- -- 1-1 | 11(1) | | 8(1) | 0.28846D+04 | 0.50314D+01 | 0.29068D+04 -- -- -- -- -- -- 1-1 | 11(1) | | 6(1) | 0.28846D+04 | -0.91189D+01 | 0.29246D+04 -- -- -- -- -- -- 1-1 | 11(1) | | 5(1) | 0.28846D+04 | 0.15033D+02 | 0.29210D+04 -- -- -- -- -- -- 2-2 | 11(2) | | 10(2) | 0.57307D+04 | -0.19752D+02 | 0.57282D+04 -- -- -- -- -- -- 2-2 | 11(2) | | 6(2) | 0.57307D+04 | -0.15772D+02 | 0.58020D+04 -- -- -- -- -- -- 2-2 | 11(2) | | 5(2) | 0.57307D+04 | -0.22971D+02 | 0.58126D+04 -- -- -- -- -- -- 1-2 | 10(1) | | 15(2) | 0.28949D+04 | -0.83169D+01 | 0.29282D+04 -- -- -- -- -- -- 1-2 | 10(1) | | 15(1) 17(1) | 0.28949D+04 | -0.14719D+02 | 0.29232D+04 -- -- -- -- -- -- 1-2 | 10(1) | | 14(2) | 0.28949D+04 | -0.98186D+00 | 0.29410D+04 -- -- -- -- -- -- 1-1 | 10(1) | | 6(1) | 0.28949D+04 | -0.51471D+01 | 0.29246D+04 -- -- -- -- -- -- 2-2 | 10(2) | | 6(2) | 0.57282D+04 | -0.99259D+01 | 0.58020D+04 -- -- -- -- -- -- 2-2 | 10(2) | | 5(2) | 0.57282D+04 | -0.83827D+01 | 0.58126D+04 -- -- -- -- -- -- 1-2 | 9(1) | | 21(2) | 0.28823D+04 | -0.58408D+02 | 0.27752D+04 -- -- -- -- -- -- 1-2 | 9(1) | | 16(2) | 0.28823D+04 | -0.27185D+02 | 0.29302D+04 -- -- -- -- -- -- 1-2 | 9(1) | | 15(1) 16(1) | 0.28823D+04 | -0.76429D+01 | 0.29312D+04 -- -- -- -- -- -- 1-2 | 9(1) | | 14(2) | 0.28823D+04 | -0.27547D+02 | 0.29410D+04 -- -- -- -- -- -- 1-1 | 9(1) | | 7(1) | 0.28823D+04 | 0.75227D+01 | 0.28972D+04 -- -- -- -- -- -- 1-1 | 9(1) | | 1(1) | 0.28823D+04 | -0.16234D+02 | 0.29544D+04 -- -- -- -- -- -- 1-1 | 8(1) | | 6(1) | 0.29068D+04 | 0.66445D+01 | 0.29246D+04 -- -- -- -- -- -- 1-1 | 8(1) | | 3(1) | 0.29068D+04 | -0.14985D+02 | 0.29430D+04 -- -- -- -- -- -- 2-2 | 8(2) | | 6(2) | 0.57398D+04 | -0.68904D+01 | 0.58020D+04 -- -- -- -- -- -- 1-1 | 7(1) | | 4(1) | 0.28972D+04 | 0.56549D+01 | 0.29405D+04 -- -- -- -- -- -- 1-1 | 7(1) | | 1(1) | 0.28972D+04 | -0.14313D+02 | 0.29544D+04 -- -- -- -- -- -- 2-2 | 7(2) | | 1(2) | 0.57344D+04 | -0.59058D+01 | 0.58407D+04 -- -- -- -- -- -- 1-1 | 6(1) | | 3(1) | 0.29246D+04 | -0.55407D+01 | 0.29430D+04 -- -- -- -- -- -- 1-1 | 6(1) | | 2(1) | 0.29246D+04 | 0.55302D+01 | 0.29467D+04 -- -- -- -- -- -- 2-2 | 6(2) | | 5(2) | 0.58020D+04 | -0.34894D+02 | 0.58126D+04 -- -- -- -- -- -- 1-1 | 5(1) | | 3(1) | 0.29210D+04 | -0.14945D+02 | 0.29430D+04 -- -- -- -- -- -- 1-1 | 5(1) | | 2(1) | 0.29210D+04 | -0.13002D+02 | 0.29467D+04 -- -- -- -- -- -- 2-2 | 5(2) | | 3(2) | 0.58126D+04 | -0.55484D+01 | 0.58078D+04 -- -- -- -- -- -- 2-2 | 4(2) | | 1(2) | 0.58213D+04 | -0.19423D+02 | 0.58407D+04 -- -- -- -- -- -- 1-2 | 3(1) | | 12(1) 56(1) | 0.29430D+04 | -0.17869D+00 | 0.29512D+04 Projection of DVPT2 states on New Variational States ---------------------------------------------------- NOTE: Only states with projection lower than 80% are shown below. ## LOW CHANGES WITH RESPECT TO THE DEPERTURBED STATES (<=50%) ## State |57(1)> has overlap of 64.1% with state 1 State |56(1)> has overlap of 51.7% with state 2 State |54(1)> has overlap of 56.7% with state 4 State |51(1)> has overlap of 58.6% with state 7 State |50(1)> has overlap of 76.9% with state 8 State |44(1)> has overlap of 67.9% with state 14 State |42(1)> has overlap of 64.5% with state 16 State |35(1)> has overlap of 61.5% with state 23 State |31(1)> has overlap of 70.8% with state 27 State |20(1)> has overlap of 73.5% with state 38 State |19(1)> has overlap of 60.0% with state 39 State |18(1)> has overlap of 59.5% with state 40 State |15(1)> has overlap of 55.3% with state 43 State |12(1)> has overlap of 68.5% with state 45 State |11(1)> has overlap of 55.2% with state 47 State |8(1)> has overlap of 50.3% with state 52 State |7(1)> has overlap of 66.4% with state 51 State |5(1)> has overlap of 62.3% with state 53 State |4(1)> has overlap of 70.1% with state 54 State |2(1)> has overlap of 68.8% with state 56 State |1(1)> has overlap of 59.0% with state 57 State |50(1);48(1)> has overlap of 72.5% with state 110 State |55(1);46(1)> has overlap of 73.8% with state 126 State |51(1);43(1)> has overlap of 75.8% with state 169 State |45(1);41(1)> has overlap of 73.7% with state 206 State |53(1);40(1)> has overlap of 70.8% with state 215 State |45(1);40(1)> has overlap of 60.7% with state 223 State |23(2)> has overlap of 61.1% with state 687 State |22(2)> has overlap of 61.1% with state 723 State |20(2)> has overlap of 58.0% with state 798 State |18(2)> has overlap of 79.4% with state 877 State |16(1);15(1)> has overlap of 77.8% with state 1002 State |13(2)> has overlap of 54.6% with state 1383 State |12(2)> has overlap of 59.2% with state 1138 State |10(2)> has overlap of 52.9% with state 1185 State |5(2)> has overlap of 59.0% with state 1488 State |4(2)> has overlap of 72.6% with state 1542 State |1(2)> has overlap of 72.4% with state 1710 ## HIGH CHANGES WITH RESPECT TO THE DEPERTURBED STATES ## State |16(1)> has overlap of 41.2% with state 44 Highest overlap with available state (31.8% vs 34.5%). State |14(1)> has overlap of 31.8% with state 42 State |13(1)> has overlap of 49.8% with state 48 State |10(1)> has overlap of 27.9% with state 50 State |9(1)> has overlap of 40.8% with state 49 State |6(1)> has overlap of 38.0% with state 918 State |3(1)> has overlap of 46.1% with state 55 State |19(2)> has overlap of 45.6% with state 837 State |17(2)> has overlap of 35.4% with state 1001 State |16(2)> has overlap of 30.9% with state 1047 State |17(1);15(1)> has overlap of 24.7% with state 46 State |15(2)> has overlap of 38.7% with state 1003 Highest overlap with available state ( 1.1% vs 47.4%). State |14(2)> has overlap of 1.1% with state 960 State |11(2)> has overlap of 41.2% with state 1233 Highest overlap with available state (25.2% vs 32.3%). State |7(2)> has overlap of 25.2% with state 1092 State |6(2)> has overlap of 47.0% with state 1435 Vibrational Energies (cm^-1) ---------------------------- Mode(n) E(depert.) E(after diag.) 1(1) 2954.425 2966.917 2(1) 2946.706 2950.731 3(1) 2942.982 2957.465 4(1) 2940.466 2943.260 5(1) 2921.000 2912.732 6(1) 2924.583 2923.562 7(1) 2897.244 2893.581 8(1) 2906.786 2903.341 9(1) 2882.337 2873.463 10(1) 2894.912 2893.219 11(1) 2884.577 2827.611 12(1) 2882.049 2868.539 13(1) 2880.193 2863.118 14(1) 1473.730 1477.214 15(1) 1466.730 1459.282 16(1) 1467.529 1470.889 17(1) 1458.467 1458.291 18(1) 1427.244 1439.550 19(1) 1421.002 1408.813 20(1) 1421.851 1423.907 23(1) 1315.218 1315.675 24(1) 1258.550 1257.938 25(1) 1252.732 1252.034 29(1) 1153.865 1153.659 30(1) 1084.430 1084.303 31(1) 1038.180 1038.441 32(1) 1001.479 1005.887 33(1) 995.928 995.652 34(1) 969.234 968.505 35(1) 961.903 961.147 38(1) 848.563 848.959 42(1) 708.931 711.787 44(1) 695.103 691.279 50(1) 269.544 268.408 51(1) 248.501 283.027 52(1) 253.668 252.143 53(1) 205.105 207.350 54(1) 166.673 154.679 55(1) 114.972 112.917 56(1) 69.015 52.485 57(1) 46.293 42.762 1(2) 5840.709 5852.963 4(2) 5821.340 5809.483 5(2) 5812.625 5843.820 6(2) 5801.999 5786.076 7(2) 5734.413 5667.563 8(2) 5739.845 5739.087 10(2) 5728.248 5745.413 11(2) 5730.697 5700.212 12(2) 5731.541 5766.499 13(2) 5727.314 5757.658 14(2) 2940.962 2942.280 15(2) 2928.167 2937.926 16(2) 2930.219 2959.521 17(2) 2910.151 2921.026 18(2) 2845.702 2850.087 19(2) 2833.243 2828.777 21(2) 2775.224 2747.656 22(2) 2625.949 2631.195 23(2) 2622.964 2617.718 26(2) 2490.437 2492.331 27(2) 2479.069 2477.175 46(2) 1163.939 1164.146 16(1) 15(1) 2931.196 2930.468 17(1) 15(1) 2923.173 2980.836 45(1) 39(1) 1481.987 1482.278 45(1) 40(1) 1477.711 1478.069 45(1) 41(1) 1418.074 1415.995 46(1) 38(1) 1431.472 1431.355 47(1) 40(1) 1325.922 1326.028 47(1) 41(1) 1270.273 1271.159 48(1) 31(1) 1476.973 1477.149 49(1) 44(1) 1008.515 1008.790 50(1) 44(1) 964.037 963.779 50(1) 48(1) 709.536 708.714 51(1) 32(1) 1250.586 1250.445 51(1) 43(1) 953.168 950.502 52(1) 40(1) 1086.507 1086.633 53(1) 40(1) 1037.810 1037.549 55(1) 46(1) 696.891 698.680 56(1) 43(1) 773.222 772.905 57(1) 20(1) 1470.256 1470.153 ================================================== Anharmonic Zero Point Energy ================================================== Anharmonic X0 Term ------------------ U term : cm-1 = -0.04085 ; Kcal/mol = -0.000 ; KJ/mol = -0.000 Coriolis : cm-1 = -1.48690 ; Kcal/mol = -0.004 ; KJ/mol = -0.018 Anharmonic : cm-1 = 17.90030 ; Kcal/mol = 0.051 ; KJ/mol = 0.214 Total X0 : cm-1 = 16.37255 ; Kcal/mol = 0.047 ; KJ/mol = 0.196 Anharmonic Zero Point Energy ---------------------------- Harmonic : cm-1 = 39523.16097 ; Kcal/mol = 113.002 ; KJ/mol = 472.802 Anharmonic Pot.: cm-1 = -506.18361 ; Kcal/mol = -1.447 ; KJ/mol = -6.055 Watson+Coriolis: cm-1 = 1.57154 ; Kcal/mol = 0.004 ; KJ/mol = 0.019 Total Anharm : cm-1 = 39018.54890 ; Kcal/mol = 111.560 ; KJ/mol = 466.766 ================================================== Vibrational Energies at Anharmonic Level ================================================== Units: Vibrational energies and rotational constants in cm^-1. NOTE: Transition energies are given with respect to the ground state. NOTE: H and L indicates if there is a high or low overlap with the state to which it is assigned. In absence of indicator, the state is unchanged or nearly unchanged after variational correction. Reference Data -------------- E(harm) E(anharm) Aa(x) Ba(y) Ca(z) Equilibrium Geometry 0.090300 0.037013 0.036075 Ground State 39523.161 39018.549 0.089774 0.036805 0.035851 Fundamental Bands ----------------- Mode(n) Status E(harm) E(anharm) Aa(x) Ba(y) Ca(z) H 1(1) active 3088.696 2966.917 0.089622 0.036834 0.035865 H 2(1) active 3084.939 2950.731 0.089739 0.036801 0.035843 L 3(1) active 3081.823 2957.465 0.089778 0.036788 0.035844 H 4(1) active 3075.725 2943.260 0.089768 0.036805 0.035853 H 5(1) active 3058.135 2912.732 0.089770 0.036804 0.035851 L 6(1) active 3053.247 2923.562 0.089766 0.036802 0.035845 H 7(1) active 3038.877 2893.581 0.089741 0.036768 0.035835 H 8(1) active 3028.095 2903.341 0.089742 0.036803 0.035841 L 9(1) active 3022.532 2873.463 0.089732 0.036812 0.035854 L 10(1) active 3018.374 2893.219 0.089808 0.036800 0.035834 H 11(1) active 3013.769 2827.611 0.089789 0.036805 0.035849 H 12(1) active 3006.715 2868.539 0.089688 0.036802 0.035850 L 13(1) active 3005.989 2863.118 0.089688 0.036807 0.035852 L 14(1) active 1509.171 1477.214 0.089796 0.036801 0.035859 H 15(1) active 1505.532 1459.282 0.089789 0.036815 0.035854 L 16(1) active 1504.350 1470.889 0.089797 0.036819 0.035852 17(1) active 1497.032 1458.291 0.089811 0.036813 0.035854 H 18(1) active 1455.257 1439.550 0.089770 0.036816 0.035859 H 19(1) active 1452.852 1408.813 0.089769 0.036813 0.035859 H 20(1) active 1449.787 1423.907 0.089770 0.036815 0.035858 21(1) active 1417.428 1388.526 0.089720 0.036778 0.035826 22(1) active 1350.926 1319.994 0.089737 0.036794 0.035848 23(1) active 1345.200 1315.675 0.089741 0.036784 0.035849 24(1) active 1287.655 1257.938 0.089738 0.036797 0.035846 25(1) active 1283.911 1252.034 0.089779 0.036796 0.035841 26(1) active 1276.305 1250.385 0.089752 0.036801 0.035849 27(1) active 1265.078 1241.704 0.089779 0.036819 0.035853 28(1) active 1225.483 1198.746 0.089713 0.036813 0.035853 29(1) active 1182.650 1153.659 0.089725 0.036783 0.035834 30(1) active 1104.925 1084.303 0.089758 0.036810 0.035853 H 31(1) active 1054.408 1038.441 0.089781 0.036807 0.035862 32(1) active 1026.627 1005.887 0.089770 0.036809 0.035841 33(1) active 1023.176 995.652 0.089714 0.036795 0.035848 34(1) active 981.373 968.505 0.089672 0.036828 0.035853 H 35(1) active 973.900 961.147 0.089838 0.036789 0.035842 36(1) active 954.076 936.504 0.089756 0.036793 0.035832 37(1) active 930.988 916.980 0.089731 0.036796 0.035861 38(1) active 865.100 848.959 0.089728 0.036785 0.035831 39(1) active 852.460 836.005 0.089777 0.036782 0.035820 40(1) active 849.388 832.861 0.089700 0.036790 0.035833 41(1) active 789.374 776.572 0.089746 0.036749 0.035830 H 42(1) active 721.180 711.787 0.089785 0.036730 0.035802 43(1) active 714.974 704.489 0.089771 0.036762 0.035811 H 44(1) active 705.271 691.279 0.089569 0.036792 0.035816 45(1) active 655.560 645.262 0.089692 0.036768 0.035812 46(1) active 591.521 582.695 0.089735 0.036760 0.035798 47(1) active 495.689 493.834 0.089775 0.036802 0.035859 48(1) active 444.557 439.098 0.089593 0.036840 0.035848 49(1) active 317.337 313.621 0.090045 0.036753 0.035841 H 50(1) active 276.940 268.408 0.089553 0.036826 0.035827 H 51(1) active 257.289 283.027 0.089800 0.036798 0.035845 52(1) active 255.205 252.143 0.090045 0.036750 0.035825 53(1) active 205.285 207.350 0.089743 0.036811 0.035856 H 54(1) active 168.924 154.679 0.089749 0.036791 0.035849 55(1) active 115.647 112.917 0.089922 0.036812 0.035874 H 56(1) active 75.051 52.485 0.089955 0.036821 0.035853 H 57(1) active 54.563 42.762 0.089570 0.036840 0.035853 Overtones --------- Mode(n) E(harm) E(anharm) Aa(x) Ba(y) Ca(z) H 1(2) 6177.392 5852.963 0.089470 0.036863 0.035878 2(2) 6169.879 5801.654 0.089703 0.036797 0.035834 3(2) 6163.645 5807.777 0.089781 0.036771 0.035836 H 4(2) 6151.449 5809.483 0.089761 0.036805 0.035854 H 5(2) 6116.269 5843.820 0.089765 0.036803 0.035851 L 6(2) 6106.494 5786.076 0.089758 0.036800 0.035839 L 7(2) 6077.753 5667.563 0.089707 0.036732 0.035819 8(2) 6056.189 5739.087 0.089710 0.036800 0.035830 9(2) 6045.063 5728.230 0.089690 0.036819 0.035857 H 10(2) 6036.749 5745.413 0.089842 0.036795 0.035816 L 11(2) 6027.538 5700.212 0.089804 0.036805 0.035847 H 12(2) 6013.431 5766.499 0.089601 0.036800 0.035849 H 13(2) 6011.978 5757.658 0.089602 0.036810 0.035853 L 14(2) 3018.341 2942.280 0.089818 0.036796 0.035867 L 15(2) 3011.064 2937.926 0.089803 0.036825 0.035856 L 16(2) 3008.699 2959.521 0.089819 0.036834 0.035853 L 17(2) 2994.064 2921.026 0.089847 0.036822 0.035856 H 18(2) 2910.514 2850.087 0.089766 0.036827 0.035866 L 19(2) 2905.705 2828.777 0.089764 0.036820 0.035867 H 20(2) 2899.574 2833.128 0.089765 0.036824 0.035865 21(2) 2834.857 2747.656 0.089666 0.036750 0.035801 H 22(2) 2701.852 2631.195 0.089700 0.036782 0.035845 H 23(2) 2690.399 2617.718 0.089707 0.036763 0.035847 24(2) 2575.311 2513.824 0.089702 0.036789 0.035841 25(2) 2567.822 2501.652 0.089783 0.036787 0.035830 26(2) 2552.609 2492.331 0.089730 0.036797 0.035847 27(2) 2530.155 2477.175 0.089784 0.036834 0.035855 28(2) 2450.965 2395.225 0.089652 0.036821 0.035855 29(2) 2365.300 2302.148 0.089675 0.036760 0.035817 30(2) 2209.850 2166.519 0.089741 0.036814 0.035855 31(2) 2108.817 2075.849 0.089788 0.036809 0.035872 32(2) 2053.255 1998.380 0.089766 0.036813 0.035830 33(2) 2046.352 1987.361 0.089653 0.036786 0.035844 34(2) 1962.746 1936.911 0.089570 0.036851 0.035855 35(2) 1947.799 1922.259 0.089901 0.036772 0.035833 36(2) 1908.152 1871.271 0.089737 0.036781 0.035813 37(2) 1861.976 1834.150 0.089689 0.036787 0.035870 38(2) 1730.200 1695.807 0.089681 0.036765 0.035810 39(2) 1704.921 1670.254 0.089780 0.036758 0.035788 40(2) 1698.777 1664.290 0.089626 0.036775 0.035815 41(2) 1578.749 1551.198 0.089718 0.036693 0.035808 42(2) 1442.360 1413.756 0.089796 0.036655 0.035753 43(2) 1429.949 1405.407 0.089768 0.036719 0.035771 44(2) 1410.543 1388.434 0.089364 0.036779 0.035781 45(2) 1311.120 1289.476 0.089610 0.036730 0.035773 46(2) 1183.043 1164.146 0.089695 0.036716 0.035745 47(2) 991.379 988.100 0.089776 0.036798 0.035866 48(2) 889.114 877.724 0.089412 0.036874 0.035845 49(2) 634.673 626.659 0.090316 0.036701 0.035830 50(2) 553.879 535.764 0.089331 0.036847 0.035802 51(2) 514.578 492.722 0.089826 0.036790 0.035838 52(2) 510.410 505.021 0.090315 0.036696 0.035799 53(2) 410.570 410.198 0.089711 0.036818 0.035860 54(2) 337.848 334.350 0.089724 0.036778 0.035847 55(2) 231.294 229.822 0.090070 0.036820 0.035896 56(2) 150.103 135.657 0.090135 0.036836 0.035855 57(2) 109.127 89.453 0.089366 0.036875 0.035855 Combination Bands ----------------- Mode(n) Mode(n) E(harm) E(anharm) Aa(x) Ba(y) Ca(z) 2(1) 1(1) 6173.635 5900.394 0.089587 0.036830 0.035856 3(1) 1(1) 6170.518 5897.232 0.089626 0.036817 0.035857 3(1) 2(1) 6166.762 5886.774 0.089742 0.036784 0.035835 4(1) 1(1) 6164.420 5867.465 0.089616 0.036834 0.035866 4(1) 2(1) 6160.664 5886.836 0.089732 0.036801 0.035844 4(1) 3(1) 6157.547 5883.219 0.089771 0.036788 0.035845 5(1) 1(1) 6146.830 5875.429 0.089618 0.036833 0.035864 5(1) 2(1) 6143.074 5861.120 0.089734 0.036800 0.035842 5(1) 3(1) 6139.957 5853.785 0.089773 0.036787 0.035844 5(1) 4(1) 6133.859 5861.483 0.089763 0.036804 0.035853 6(1) 1(1) 6141.943 5879.040 0.089614 0.036831 0.035858 6(1) 2(1) 6138.186 5869.220 0.089731 0.036799 0.035837 6(1) 3(1) 6135.070 5862.374 0.089770 0.036785 0.035838 6(1) 4(1) 6128.972 5865.103 0.089760 0.036802 0.035847 6(1) 5(1) 6111.382 5776.949 0.089762 0.036802 0.035845 7(1) 1(1) 6127.572 5839.682 0.089589 0.036797 0.035848 7(1) 2(1) 6123.816 5843.879 0.089705 0.036764 0.035826 7(1) 3(1) 6120.699 5840.452 0.089744 0.036751 0.035827 7(1) 4(1) 6114.601 5830.758 0.089734 0.036768 0.035837 7(1) 5(1) 6097.011 5818.229 0.089736 0.036767 0.035835 7(1) 6(1) 6092.124 5821.810 0.089733 0.036766 0.035829 8(1) 1(1) 6116.790 5861.197 0.089590 0.036831 0.035854 8(1) 2(1) 6113.034 5852.929 0.089707 0.036799 0.035832 8(1) 3(1) 6109.917 5790.116 0.089746 0.036785 0.035833 8(1) 4(1) 6103.819 5847.169 0.089736 0.036802 0.035842 8(1) 5(1) 6086.229 5819.540 0.089738 0.036802 0.035840 8(1) 6(1) 6081.342 5818.214 0.089734 0.036800 0.035834 8(1) 7(1) 6066.971 5804.060 0.089709 0.036766 0.035824 9(1) 1(1) 6111.227 5780.725 0.089580 0.036841 0.035867 9(1) 2(1) 6107.471 5828.798 0.089697 0.036808 0.035846 9(1) 3(1) 6104.354 5825.221 0.089735 0.036795 0.035847 9(1) 4(1) 6098.256 5738.837 0.089726 0.036812 0.035856 9(1) 5(1) 6080.666 5803.344 0.089727 0.036811 0.035854 9(1) 6(1) 6075.779 5806.940 0.089724 0.036809 0.035848 9(1) 7(1) 6061.408 5774.815 0.089698 0.036775 0.035838 9(1) 8(1) 6050.626 5789.066 0.089700 0.036809 0.035843 10(1) 1(1) 6107.070 5849.186 0.089656 0.036829 0.035847 10(1) 2(1) 6103.314 5807.695 0.089773 0.036796 0.035825 10(1) 3(1) 6100.197 5837.675 0.089811 0.036783 0.035826 10(1) 4(1) 6094.099 5835.284 0.089802 0.036800 0.035835 10(1) 5(1) 6076.509 5800.281 0.089803 0.036799 0.035833 10(1) 6(1) 6071.621 5800.701 0.089800 0.036797 0.035828 10(1) 7(1) 6057.251 5791.355 0.089774 0.036763 0.035817 10(1) 8(1) 6046.469 5801.568 0.089776 0.036797 0.035823 10(1) 9(1) 6040.906 5777.078 0.089766 0.036807 0.035837 11(1) 1(1) 6102.465 5838.984 0.089637 0.036834 0.035862 11(1) 2(1) 6098.708 5825.089 0.089754 0.036801 0.035840 11(1) 3(1) 6095.591 5826.785 0.089793 0.036788 0.035841 11(1) 4(1) 6089.493 5825.032 0.089783 0.036805 0.035851 11(1) 5(1) 6071.903 5762.804 0.089785 0.036804 0.035849 11(1) 6(1) 6067.016 5780.614 0.089781 0.036802 0.035843 11(1) 7(1) 6052.645 5781.536 0.089756 0.036768 0.035833 11(1) 8(1) 6041.863 5789.464 0.089757 0.036802 0.035838 11(1) 9(1) 6036.300 5766.885 0.089747 0.036812 0.035852 11(1) 10(1) 6032.143 5739.815 0.089823 0.036800 0.035831 12(1) 1(1) 6095.411 5833.009 0.089536 0.036831 0.035863 12(1) 2(1) 6091.655 5828.257 0.089652 0.036798 0.035841 12(1) 3(1) 6088.538 5822.636 0.089691 0.036785 0.035843 12(1) 4(1) 6082.440 5820.724 0.089681 0.036802 0.035852 12(1) 5(1) 6064.850 5787.067 0.089683 0.036802 0.035850 12(1) 6(1) 6059.962 5801.685 0.089680 0.036800 0.035844 12(1) 7(1) 6045.592 5719.870 0.089654 0.036766 0.035834 12(1) 8(1) 6034.810 5787.078 0.089656 0.036800 0.035839 12(1) 9(1) 6029.247 5763.664 0.089646 0.036809 0.035853 12(1) 10(1) 6025.090 5775.797 0.089722 0.036797 0.035832 12(1) 11(1) 6020.484 5748.990 0.089703 0.036802 0.035848 13(1) 1(1) 6094.685 5831.732 0.089536 0.036836 0.035865 13(1) 2(1) 6090.929 5826.040 0.089653 0.036803 0.035844 13(1) 3(1) 6087.812 5820.742 0.089692 0.036790 0.035845 13(1) 4(1) 6081.714 5819.473 0.089682 0.036807 0.035854 13(1) 5(1) 6064.124 5781.535 0.089684 0.036806 0.035852 13(1) 6(1) 6059.236 5799.085 0.089680 0.036805 0.035846 13(1) 7(1) 6044.866 5730.613 0.089655 0.036771 0.035836 13(1) 8(1) 6034.084 5784.601 0.089656 0.036805 0.035841 13(1) 9(1) 6028.521 5762.028 0.089646 0.036814 0.035855 13(1) 10(1) 6024.363 5771.206 0.089722 0.036802 0.035835 13(1) 11(1) 6019.758 5741.013 0.089703 0.036807 0.035850 13(1) 12(1) 6012.704 5697.907 0.089602 0.036805 0.035851 14(1) 1(1) 4597.866 4421.316 0.089644 0.036829 0.035872 14(1) 2(1) 4594.110 4420.410 0.089761 0.036797 0.035850 14(1) 3(1) 4590.993 4416.734 0.089800 0.036784 0.035852 14(1) 4(1) 4584.895 4404.654 0.089790 0.036801 0.035861 14(1) 5(1) 4567.305 4394.691 0.089792 0.036800 0.035859 14(1) 6(1) 4562.418 4398.343 0.089788 0.036798 0.035853 14(1) 7(1) 4548.047 4372.419 0.089763 0.036764 0.035843 14(1) 8(1) 4537.265 4380.579 0.089764 0.036798 0.035848 14(1) 9(1) 4531.702 4339.329 0.089754 0.036807 0.035862 14(1) 10(1) 4527.545 4369.045 0.089830 0.036796 0.035841 14(1) 11(1) 4522.939 4359.487 0.089811 0.036801 0.035857 14(1) 12(1) 4515.886 4355.405 0.089710 0.036798 0.035858 14(1) 13(1) 4515.160 4353.149 0.089710 0.036803 0.035860 15(1) 1(1) 4594.228 4420.646 0.089637 0.036844 0.035867 15(1) 2(1) 4590.471 4412.929 0.089753 0.036811 0.035845 15(1) 3(1) 4587.355 4409.052 0.089792 0.036798 0.035846 15(1) 4(1) 4581.257 4406.991 0.089782 0.036815 0.035855 15(1) 5(1) 4563.667 4380.108 0.089784 0.036814 0.035854 15(1) 6(1) 4558.779 4391.014 0.089781 0.036813 0.035848 15(1) 7(1) 4544.409 4363.949 0.089755 0.036778 0.035838 15(1) 8(1) 4533.627 4374.935 0.089757 0.036813 0.035843 15(1) 9(1) 4528.064 4349.735 0.089747 0.036822 0.035857 15(1) 10(1) 4523.906 4359.692 0.089823 0.036810 0.035836 15(1) 11(1) 4519.301 4340.328 0.089804 0.036815 0.035851 15(1) 12(1) 4512.247 4343.899 0.089702 0.036813 0.035853 15(1) 13(1) 4511.521 4340.684 0.089703 0.036817 0.035855 15(1) 14(1) 3014.703 2939.135 0.089811 0.036811 0.035862 16(1) 1(1) 4593.045 4413.539 0.089645 0.036848 0.035865 16(1) 2(1) 4589.289 4414.201 0.089761 0.036815 0.035843 16(1) 3(1) 4586.172 4410.489 0.089800 0.036802 0.035845 16(1) 4(1) 4580.074 4400.945 0.089790 0.036819 0.035854 16(1) 5(1) 4562.484 4388.218 0.089792 0.036819 0.035852 16(1) 6(1) 4557.597 4392.122 0.089789 0.036817 0.035846 16(1) 7(1) 4543.226 4363.672 0.089763 0.036783 0.035836 16(1) 8(1) 4532.444 4374.433 0.089765 0.036817 0.035841 16(1) 9(1) 4526.881 4332.453 0.089755 0.036826 0.035855 16(1) 10(1) 4522.724 4363.498 0.089830 0.036814 0.035834 16(1) 11(1) 4518.118 4353.269 0.089812 0.036819 0.035850 16(1) 12(1) 4511.065 4348.149 0.089710 0.036817 0.035851 16(1) 13(1) 4510.339 4348.796 0.089711 0.036822 0.035853 16(1) 14(1) 3013.520 2932.994 0.089819 0.036815 0.035860 H 16(1) 15(1) 3009.882 2930.468 0.089811 0.036830 0.035855 17(1) 1(1) 4585.728 4412.880 0.089659 0.036842 0.035867 17(1) 2(1) 4581.971 4404.940 0.089775 0.036809 0.035845 17(1) 3(1) 4578.854 4401.042 0.089814 0.036796 0.035846 17(1) 4(1) 4572.756 4398.921 0.089804 0.036813 0.035855 17(1) 5(1) 4555.166 4371.601 0.089806 0.036813 0.035854 17(1) 6(1) 4550.279 4379.729 0.089803 0.036811 0.035848 17(1) 7(1) 4535.908 4355.673 0.089777 0.036777 0.035837 17(1) 8(1) 4525.126 4365.843 0.089779 0.036811 0.035843 17(1) 9(1) 4519.563 4340.855 0.089769 0.036820 0.035857 17(1) 10(1) 4515.406 4353.649 0.089845 0.036808 0.035836 17(1) 11(1) 4510.801 4333.887 0.089826 0.036813 0.035851 17(1) 12(1) 4503.747 4335.349 0.089724 0.036811 0.035853 17(1) 13(1) 4503.021 4331.745 0.089725 0.036816 0.035855 17(1) 14(1) 3006.202 2930.147 0.089833 0.036809 0.035862 L 17(1) 15(1) 3002.564 2980.836 0.089825 0.036824 0.035856 17(1) 16(1) 3001.381 2922.805 0.089833 0.036828 0.035855 18(1) 1(1) 4543.953 4381.007 0.089618 0.036845 0.035872 18(1) 2(1) 4540.197 4371.475 0.089735 0.036812 0.035850 18(1) 3(1) 4537.080 4364.659 0.089773 0.036799 0.035851 18(1) 4(1) 4530.982 4367.475 0.089764 0.036816 0.035860 18(1) 5(1) 4513.392 4348.228 0.089765 0.036815 0.035858 18(1) 6(1) 4508.504 4351.873 0.089762 0.036813 0.035853 18(1) 7(1) 4494.134 4315.388 0.089736 0.036779 0.035842 18(1) 8(1) 4483.352 4335.249 0.089738 0.036813 0.035848 18(1) 9(1) 4477.789 4309.459 0.089728 0.036823 0.035862 18(1) 10(1) 4473.631 4322.752 0.089804 0.036811 0.035841 18(1) 11(1) 4469.026 4311.880 0.089785 0.036816 0.035856 18(1) 12(1) 4461.972 4312.101 0.089684 0.036813 0.035857 18(1) 13(1) 4461.246 4309.626 0.089684 0.036818 0.035859 18(1) 14(1) 2964.428 2900.711 0.089792 0.036812 0.035866 18(1) 15(1) 2960.789 2893.047 0.089784 0.036826 0.035861 18(1) 16(1) 2959.607 2894.491 0.089792 0.036830 0.035859 18(1) 17(1) 2952.289 2885.668 0.089807 0.036824 0.035861 19(1) 1(1) 4541.548 4375.165 0.089617 0.036841 0.035872 19(1) 2(1) 4537.792 4365.360 0.089734 0.036809 0.035850 19(1) 3(1) 4534.675 4353.427 0.089772 0.036796 0.035852 19(1) 4(1) 4528.577 4361.338 0.089763 0.036812 0.035861 19(1) 5(1) 4510.987 4341.473 0.089764 0.036812 0.035859 19(1) 6(1) 4506.099 4345.266 0.089761 0.036810 0.035853 19(1) 7(1) 4491.729 4314.821 0.089735 0.036776 0.035843 19(1) 8(1) 4480.947 4329.493 0.089737 0.036810 0.035848 19(1) 9(1) 4475.384 4303.257 0.089727 0.036819 0.035862 19(1) 10(1) 4471.227 4316.411 0.089803 0.036808 0.035841 19(1) 11(1) 4466.621 4305.588 0.089784 0.036812 0.035857 19(1) 12(1) 4459.568 4303.899 0.089683 0.036810 0.035858 19(1) 13(1) 4458.841 4301.777 0.089683 0.036815 0.035860 19(1) 14(1) 2962.023 2894.632 0.089791 0.036808 0.035867 19(1) 15(1) 2958.384 2885.350 0.089783 0.036823 0.035862 19(1) 16(1) 2957.202 2888.347 0.089791 0.036827 0.035860 19(1) 17(1) 2949.884 2878.420 0.089806 0.036821 0.035862 19(1) 18(1) 2908.109 2834.643 0.089765 0.036824 0.035866 20(1) 1(1) 4538.483 4375.835 0.089618 0.036843 0.035872 20(1) 2(1) 4534.726 4357.912 0.089734 0.036811 0.035850 20(1) 3(1) 4531.609 4364.481 0.089773 0.036797 0.035851 20(1) 4(1) 4525.512 4362.179 0.089763 0.036814 0.035860 20(1) 5(1) 4507.921 4342.730 0.089765 0.036814 0.035858 20(1) 6(1) 4503.034 4346.365 0.089762 0.036812 0.035852 20(1) 7(1) 4488.663 4313.962 0.089736 0.036778 0.035842 20(1) 8(1) 4477.882 4328.718 0.089738 0.036812 0.035848 20(1) 9(1) 4472.318 4304.183 0.089728 0.036821 0.035861 20(1) 10(1) 4468.161 4318.207 0.089804 0.036809 0.035841 20(1) 11(1) 4463.556 4305.988 0.089785 0.036814 0.035856 20(1) 12(1) 4456.502 4305.439 0.089683 0.036812 0.035857 20(1) 13(1) 4455.776 4303.171 0.089684 0.036817 0.035859 20(1) 14(1) 2958.958 2895.408 0.089792 0.036810 0.035866 20(1) 15(1) 2955.319 2887.175 0.089784 0.036825 0.035861 20(1) 16(1) 2954.136 2889.252 0.089792 0.036829 0.035859 20(1) 17(1) 2946.819 2880.002 0.089806 0.036823 0.035861 20(1) 18(1) 2905.044 2837.939 0.089766 0.036825 0.035866 20(1) 19(1) 2902.639 2836.305 0.089765 0.036822 0.035866 21(1) 1(1) 4506.124 4337.064 0.089568 0.036807 0.035839 21(1) 2(1) 4502.368 4335.254 0.089685 0.036774 0.035817 21(1) 3(1) 4499.251 4331.542 0.089723 0.036761 0.035818 21(1) 4(1) 4493.153 4323.751 0.089714 0.036778 0.035828 21(1) 5(1) 4475.563 4309.564 0.089715 0.036777 0.035826 21(1) 6(1) 4470.675 4313.156 0.089712 0.036775 0.035820 21(1) 7(1) 4456.305 4285.556 0.089686 0.036741 0.035810 21(1) 8(1) 4445.523 4295.334 0.089688 0.036775 0.035815 21(1) 9(1) 4439.960 4250.966 0.089678 0.036784 0.035829 21(1) 10(1) 4435.803 4283.432 0.089754 0.036773 0.035808 21(1) 11(1) 4431.197 4273.125 0.089735 0.036778 0.035824 21(1) 12(1) 4424.144 4270.484 0.089634 0.036775 0.035825 21(1) 13(1) 4423.417 4268.654 0.089634 0.036780 0.035827 21(1) 14(1) 2926.599 2857.915 0.089742 0.036773 0.035834 21(1) 15(1) 2922.960 2855.040 0.089735 0.036788 0.035829 21(1) 16(1) 2921.778 2851.304 0.089742 0.036792 0.035827 21(1) 17(1) 2914.460 2847.024 0.089757 0.036786 0.035828 21(1) 18(1) 2872.685 2815.535 0.089716 0.036789 0.035833 21(1) 19(1) 2870.281 2809.459 0.089715 0.036785 0.035834 21(1) 20(1) 2867.215 2810.097 0.089716 0.036787 0.035833 22(1) 1(1) 4439.622 4274.414 0.089585 0.036823 0.035861 22(1) 2(1) 4435.865 4265.752 0.089702 0.036790 0.035839 22(1) 3(1) 4432.749 4262.033 0.089741 0.036777 0.035840 22(1) 4(1) 4426.651 4260.457 0.089731 0.036794 0.035850 22(1) 5(1) 4409.060 4239.847 0.089733 0.036793 0.035848 22(1) 6(1) 4404.173 4245.122 0.089729 0.036791 0.035842 22(1) 7(1) 4389.803 4217.240 0.089704 0.036757 0.035832 22(1) 8(1) 4379.021 4226.680 0.089705 0.036791 0.035837 22(1) 9(1) 4373.457 4202.331 0.089695 0.036801 0.035851 22(1) 10(1) 4369.300 4215.454 0.089771 0.036789 0.035830 22(1) 11(1) 4364.695 4207.296 0.089752 0.036794 0.035846 22(1) 12(1) 4357.641 4204.673 0.089651 0.036791 0.035847 22(1) 13(1) 4356.915 4203.413 0.089651 0.036796 0.035849 22(1) 14(1) 2860.097 2793.756 0.089759 0.036789 0.035856 22(1) 15(1) 2856.458 2784.917 0.089752 0.036804 0.035851 22(1) 16(1) 2855.276 2787.502 0.089760 0.036808 0.035849 22(1) 17(1) 2847.958 2777.078 0.089774 0.036802 0.035850 22(1) 18(1) 2806.183 2746.988 0.089733 0.036805 0.035855 22(1) 19(1) 2803.778 2740.352 0.089732 0.036801 0.035856 22(1) 20(1) 2800.713 2741.431 0.089733 0.036803 0.035855 22(1) 21(1) 2768.354 2708.554 0.089683 0.036766 0.035823 23(1) 1(1) 4433.895 4269.630 0.089589 0.036813 0.035862 23(1) 2(1) 4430.139 4261.239 0.089705 0.036780 0.035840 23(1) 3(1) 4427.022 4257.637 0.089744 0.036767 0.035841 23(1) 4(1) 4420.924 4255.675 0.089734 0.036784 0.035850 23(1) 5(1) 4403.334 4233.361 0.089736 0.036783 0.035849 23(1) 6(1) 4398.447 4237.802 0.089733 0.036781 0.035843 23(1) 7(1) 4384.076 4212.438 0.089707 0.036747 0.035833 23(1) 8(1) 4373.294 4221.922 0.089709 0.036781 0.035838 23(1) 9(1) 4367.731 4197.544 0.089699 0.036791 0.035852 23(1) 10(1) 4363.574 4210.944 0.089774 0.036779 0.035831 23(1) 11(1) 4358.969 4203.995 0.089756 0.036784 0.035847 23(1) 12(1) 4351.915 4198.490 0.089654 0.036781 0.035848 23(1) 13(1) 4351.189 4196.822 0.089655 0.036786 0.035850 23(1) 14(1) 2854.370 2788.965 0.089763 0.036779 0.035857 23(1) 15(1) 2850.732 2780.537 0.089755 0.036794 0.035851 23(1) 16(1) 2849.549 2782.725 0.089763 0.036798 0.035850 23(1) 17(1) 2842.231 2772.489 0.089777 0.036792 0.035851 23(1) 18(1) 2800.457 2742.275 0.089736 0.036795 0.035856 23(1) 19(1) 2798.052 2735.745 0.089735 0.036791 0.035857 23(1) 20(1) 2794.987 2736.763 0.089736 0.036793 0.035856 23(1) 21(1) 2762.628 2703.752 0.089686 0.036756 0.035824 23(1) 22(1) 2696.126 2622.679 0.089704 0.036773 0.035846 24(1) 1(1) 4376.351 4212.965 0.089586 0.036826 0.035859 24(1) 2(1) 4372.595 4204.887 0.089703 0.036793 0.035837 24(1) 3(1) 4369.478 4200.906 0.089741 0.036780 0.035839 24(1) 4(1) 4363.380 4198.984 0.089732 0.036797 0.035848 24(1) 5(1) 4345.790 4178.369 0.089733 0.036796 0.035846 24(1) 6(1) 4340.902 4181.668 0.089730 0.036794 0.035840 24(1) 7(1) 4326.532 4155.706 0.089704 0.036760 0.035830 24(1) 8(1) 4315.750 4164.041 0.089706 0.036795 0.035835 24(1) 9(1) 4310.187 4140.858 0.089696 0.036804 0.035849 24(1) 10(1) 4306.030 4151.406 0.089772 0.036792 0.035829 24(1) 11(1) 4301.424 4141.046 0.089753 0.036797 0.035844 24(1) 12(1) 4294.371 4139.846 0.089652 0.036794 0.035845 24(1) 13(1) 4293.645 4137.811 0.089652 0.036799 0.035847 24(1) 14(1) 2796.826 2732.300 0.089760 0.036793 0.035854 24(1) 15(1) 2793.187 2723.836 0.089753 0.036807 0.035849 24(1) 16(1) 2792.005 2726.048 0.089761 0.036811 0.035847 24(1) 17(1) 2784.687 2715.988 0.089775 0.036805 0.035849 24(1) 18(1) 2742.913 2685.198 0.089734 0.036808 0.035853 24(1) 19(1) 2740.508 2678.580 0.089733 0.036805 0.035854 24(1) 20(1) 2737.442 2679.387 0.089734 0.036807 0.035853 24(1) 21(1) 2705.084 2647.079 0.089684 0.036770 0.035821 24(1) 22(1) 2638.581 2574.202 0.089701 0.036786 0.035843 24(1) 23(1) 2632.855 2568.866 0.089705 0.036776 0.035844 25(1) 1(1) 4372.607 4207.149 0.089626 0.036825 0.035854 25(1) 2(1) 4368.851 4198.603 0.089743 0.036792 0.035832 25(1) 3(1) 4365.734 4194.932 0.089782 0.036779 0.035833 25(1) 4(1) 4359.636 4193.166 0.089772 0.036796 0.035842 25(1) 5(1) 4342.046 4172.498 0.089774 0.036795 0.035840 25(1) 6(1) 4337.158 4175.447 0.089770 0.036793 0.035835 25(1) 7(1) 4322.788 4149.900 0.089745 0.036759 0.035824 25(1) 8(1) 4312.006 4159.853 0.089746 0.036793 0.035830 25(1) 9(1) 4306.443 4135.038 0.089736 0.036803 0.035844 25(1) 10(1) 4302.286 4148.092 0.089812 0.036791 0.035823 25(1) 11(1) 4297.680 4136.876 0.089793 0.036796 0.035838 25(1) 12(1) 4290.627 4134.392 0.089692 0.036793 0.035839 25(1) 13(1) 4289.900 4132.467 0.089692 0.036798 0.035842 25(1) 14(1) 2793.082 2726.415 0.089800 0.036791 0.035848 25(1) 15(1) 2789.443 2718.311 0.089793 0.036806 0.035843 25(1) 16(1) 2788.261 2720.152 0.089801 0.036810 0.035842 25(1) 17(1) 2780.943 2710.028 0.089815 0.036804 0.035843 25(1) 18(1) 2739.168 2679.510 0.089774 0.036807 0.035848 25(1) 19(1) 2736.764 2672.904 0.089773 0.036803 0.035848 25(1) 20(1) 2733.698 2674.127 0.089774 0.036805 0.035848 25(1) 21(1) 2701.340 2641.171 0.089724 0.036768 0.035815 25(1) 22(1) 2634.837 2569.672 0.089741 0.036785 0.035837 25(1) 23(1) 2629.111 2561.317 0.089745 0.036775 0.035838 25(1) 24(1) 2571.567 2508.038 0.089742 0.036788 0.035836 26(1) 1(1) 4365.000 4204.843 0.089600 0.036830 0.035862 26(1) 2(1) 4361.244 4197.145 0.089717 0.036797 0.035840 26(1) 3(1) 4358.127 4193.387 0.089756 0.036784 0.035842 26(1) 4(1) 4352.029 4190.076 0.089746 0.036801 0.035851 26(1) 5(1) 4334.439 4171.363 0.089748 0.036800 0.035849 26(1) 6(1) 4329.552 4174.918 0.089744 0.036799 0.035843 26(1) 7(1) 4315.181 4145.116 0.089719 0.036764 0.035833 26(1) 8(1) 4304.399 4157.156 0.089720 0.036799 0.035838 26(1) 9(1) 4298.836 4131.812 0.089710 0.036808 0.035852 26(1) 10(1) 4294.679 4145.375 0.089786 0.036796 0.035832 26(1) 11(1) 4290.073 4134.991 0.089767 0.036801 0.035847 26(1) 12(1) 4283.020 4135.847 0.089666 0.036799 0.035848 26(1) 13(1) 4282.294 4133.301 0.089666 0.036803 0.035850 26(1) 14(1) 2785.475 2721.646 0.089774 0.036797 0.035857 26(1) 15(1) 2781.837 2716.977 0.089767 0.036811 0.035852 26(1) 16(1) 2780.654 2715.320 0.089775 0.036816 0.035850 26(1) 17(1) 2773.336 2708.874 0.089789 0.036810 0.035852 26(1) 18(1) 2731.562 2676.653 0.089748 0.036812 0.035856 26(1) 19(1) 2729.157 2670.986 0.089747 0.036809 0.035857 26(1) 20(1) 2726.092 2671.780 0.089748 0.036811 0.035856 26(1) 21(1) 2693.733 2636.369 0.089698 0.036774 0.035824 26(1) 22(1) 2627.231 2570.302 0.089715 0.036790 0.035846 26(1) 23(1) 2621.504 2565.322 0.089719 0.036780 0.035847 26(1) 24(1) 2563.960 2508.506 0.089716 0.036793 0.035844 26(1) 25(1) 2560.216 2502.192 0.089756 0.036792 0.035839 27(1) 1(1) 4353.774 4195.104 0.089627 0.036848 0.035866 27(1) 2(1) 4350.017 4188.427 0.089744 0.036815 0.035845 27(1) 3(1) 4346.900 4184.652 0.089782 0.036802 0.035846 27(1) 4(1) 4340.802 4181.446 0.089773 0.036819 0.035855 27(1) 5(1) 4323.212 4162.704 0.089774 0.036819 0.035853 27(1) 6(1) 4318.325 4166.280 0.089771 0.036817 0.035847 27(1) 7(1) 4303.954 4137.096 0.089745 0.036783 0.035837 27(1) 8(1) 4293.172 4148.496 0.089747 0.036817 0.035842 27(1) 9(1) 4287.609 4123.338 0.089737 0.036826 0.035856 27(1) 10(1) 4283.452 4136.658 0.089813 0.036814 0.035836 27(1) 11(1) 4278.847 4126.321 0.089794 0.036819 0.035851 27(1) 12(1) 4271.793 4121.106 0.089693 0.036817 0.035852 27(1) 13(1) 4271.067 4119.788 0.089693 0.036822 0.035854 27(1) 14(1) 2774.248 2711.731 0.089801 0.036815 0.035861 27(1) 15(1) 2770.610 2708.316 0.089794 0.036830 0.035856 27(1) 16(1) 2769.427 2706.028 0.089801 0.036834 0.035854 27(1) 17(1) 2762.110 2700.232 0.089816 0.036828 0.035856 27(1) 18(1) 2720.335 2666.884 0.089775 0.036830 0.035860 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34(1) 27(1) 2246.451 2208.169 0.089677 0.036842 0.035855 34(1) 28(1) 2206.855 2167.863 0.089611 0.036836 0.035855 34(1) 29(1) 2164.023 2123.045 0.089622 0.036806 0.035836 34(1) 30(1) 2086.298 2053.641 0.089655 0.036833 0.035855 34(1) 31(1) 2035.781 2007.275 0.089679 0.036830 0.035863 34(1) 32(1) 2008.000 1968.285 0.089668 0.036832 0.035842 34(1) 33(1) 2004.549 1964.428 0.089612 0.036818 0.035849 35(1) 1(1) 4062.595 3916.231 0.089685 0.036817 0.035855 35(1) 2(1) 4058.839 3908.600 0.089802 0.036785 0.035833 35(1) 3(1) 4055.722 3904.903 0.089841 0.036772 0.035835 35(1) 4(1) 4049.624 3900.916 0.089831 0.036788 0.035844 35(1) 5(1) 4032.034 3882.906 0.089833 0.036788 0.035842 35(1) 6(1) 4027.147 3886.494 0.089829 0.036786 0.035836 35(1) 7(1) 4012.776 3857.238 0.089804 0.036752 0.035826 35(1) 8(1) 4001.994 3868.637 0.089805 0.036786 0.035831 35(1) 9(1) 3996.431 3843.241 0.089795 0.036795 0.035845 35(1) 10(1) 3992.274 3856.826 0.089871 0.036784 0.035824 35(1) 11(1) 3987.668 3846.442 0.089852 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0.035831 36(1) 13(1) 3960.065 3816.767 0.089670 0.036795 0.035833 36(1) 14(1) 2463.247 2410.220 0.089778 0.036789 0.035840 36(1) 15(1) 2459.608 2402.077 0.089770 0.036803 0.035835 36(1) 16(1) 2458.426 2403.990 0.089778 0.036807 0.035833 36(1) 17(1) 2451.108 2393.536 0.089792 0.036801 0.035835 36(1) 18(1) 2409.333 2363.638 0.089752 0.036804 0.035839 36(1) 19(1) 2406.928 2357.128 0.089751 0.036801 0.035840 36(1) 20(1) 2403.863 2358.158 0.089751 0.036802 0.035839 36(1) 21(1) 2371.504 2325.037 0.089702 0.036766 0.035807 36(1) 22(1) 2305.002 2255.477 0.089719 0.036782 0.035829 36(1) 23(1) 2299.276 2250.384 0.089722 0.036772 0.035830 36(1) 24(1) 2241.732 2193.157 0.089720 0.036785 0.035827 36(1) 25(1) 2237.987 2187.716 0.089760 0.036784 0.035821 36(1) 26(1) 2230.381 2186.827 0.089734 0.036789 0.035830 36(1) 27(1) 2219.154 2178.187 0.089761 0.036807 0.035834 36(1) 28(1) 2179.559 2133.817 0.089695 0.036801 0.035834 36(1) 29(1) 2136.726 2087.718 0.089706 0.036770 0.035815 36(1) 30(1) 2059.001 2020.276 0.089739 0.036797 0.035834 36(1) 31(1) 2008.485 1974.150 0.089763 0.036795 0.035842 36(1) 32(1) 1980.703 1937.033 0.089752 0.036797 0.035821 36(1) 33(1) 1977.252 1928.656 0.089695 0.036783 0.035828 36(1) 34(1) 1935.449 1905.729 0.089654 0.036816 0.035834 36(1) 35(1) 1927.976 1898.418 0.089819 0.036777 0.035823 37(1) 1(1) 4019.684 3871.367 0.089579 0.036825 0.035874 37(1) 2(1) 4015.928 3862.706 0.089696 0.036792 0.035852 37(1) 3(1) 4012.811 3859.207 0.089735 0.036779 0.035853 37(1) 4(1) 4006.713 3857.352 0.089725 0.036796 0.035862 37(1) 5(1) 3989.123 3837.164 0.089727 0.036795 0.035860 37(1) 6(1) 3984.235 3841.041 0.089723 0.036794 0.035854 37(1) 7(1) 3969.865 3814.174 0.089698 0.036759 0.035844 37(1) 8(1) 3959.083 3821.435 0.089699 0.036794 0.035850 37(1) 9(1) 3953.520 3799.240 0.089689 0.036803 0.035864 37(1) 10(1) 3949.362 3810.118 0.089765 0.036791 0.035843 37(1) 11(1) 3944.757 3799.982 0.089746 0.036796 0.035858 37(1) 12(1) 3937.703 3798.323 0.089645 0.036794 0.035859 37(1) 13(1) 3936.977 3796.263 0.089645 0.036798 0.035861 37(1) 14(1) 2440.159 2390.657 0.089753 0.036792 0.035868 37(1) 15(1) 2436.520 2379.938 0.089746 0.036806 0.035863 37(1) 16(1) 2435.338 2384.302 0.089754 0.036811 0.035861 37(1) 17(1) 2428.020 2372.497 0.089768 0.036804 0.035863 37(1) 18(1) 2386.245 2343.892 0.089727 0.036807 0.035868 37(1) 19(1) 2383.840 2336.941 0.089726 0.036804 0.035868 37(1) 20(1) 2380.775 2338.360 0.089727 0.036806 0.035868 37(1) 21(1) 2348.416 2305.501 0.089677 0.036769 0.035835 37(1) 22(1) 2281.914 2236.763 0.089694 0.036785 0.035857 37(1) 23(1) 2276.188 2232.095 0.089698 0.036775 0.035858 37(1) 24(1) 2218.644 2173.555 0.089695 0.036788 0.035855 37(1) 25(1) 2214.899 2168.230 0.089736 0.036787 0.035850 37(1) 26(1) 2207.293 2167.312 0.089709 0.036792 0.035858 37(1) 27(1) 2196.066 2158.750 0.089736 0.036810 0.035862 37(1) 28(1) 2156.471 2113.437 0.089670 0.036804 0.035862 37(1) 29(1) 2113.638 2066.734 0.089682 0.036774 0.035843 37(1) 30(1) 2035.913 2001.686 0.089715 0.036801 0.035862 37(1) 31(1) 1985.397 1955.949 0.089738 0.036798 0.035871 37(1) 32(1) 1957.616 1918.235 0.089727 0.036800 0.035850 37(1) 33(1) 1954.164 1912.397 0.089671 0.036787 0.035857 37(1) 34(1) 1912.361 1886.277 0.089629 0.036819 0.035862 37(1) 35(1) 1904.888 1878.991 0.089795 0.036780 0.035851 37(1) 36(1) 1885.064 1853.887 0.089713 0.036784 0.035841 38(1) 1(1) 3953.796 3802.894 0.089576 0.036814 0.035844 38(1) 2(1) 3950.040 3795.350 0.089692 0.036781 0.035822 38(1) 3(1) 3946.923 3791.282 0.089731 0.036768 0.035823 38(1) 4(1) 3940.825 3788.857 0.089721 0.036785 0.035832 38(1) 5(1) 3923.235 3769.510 0.089723 0.036784 0.035831 38(1) 6(1) 3918.347 3772.692 0.089720 0.036783 0.035825 38(1) 7(1) 3903.977 3745.640 0.089694 0.036748 0.035815 38(1) 8(1) 3893.195 3754.656 0.089696 0.036783 0.035820 38(1) 9(1) 3887.632 3730.779 0.089686 0.036792 0.035834 38(1) 10(1) 3883.474 3742.953 0.089761 0.036780 0.035813 38(1) 11(1) 3878.869 3732.500 0.089743 0.036785 0.035829 38(1) 12(1) 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0.036763 0.035814 38(1) 30(1) 1970.025 1932.476 0.089711 0.036790 0.035833 38(1) 31(1) 1919.509 1886.590 0.089734 0.036787 0.035841 38(1) 32(1) 1891.727 1849.507 0.089723 0.036789 0.035820 38(1) 33(1) 1888.276 1842.536 0.089667 0.036776 0.035827 38(1) 34(1) 1846.473 1817.882 0.089626 0.036808 0.035833 38(1) 35(1) 1839.000 1810.537 0.089791 0.036769 0.035822 38(1) 36(1) 1819.176 1783.414 0.089709 0.036773 0.035812 38(1) 37(1) 1796.088 1763.873 0.089685 0.036776 0.035840 39(1) 1(1) 3941.156 3790.452 0.089625 0.036810 0.035833 39(1) 2(1) 3937.400 3781.180 0.089742 0.036778 0.035811 39(1) 3(1) 3934.283 3778.339 0.089781 0.036764 0.035812 39(1) 4(1) 3928.185 3776.357 0.089771 0.036781 0.035821 39(1) 5(1) 3910.595 3757.199 0.089773 0.036781 0.035820 39(1) 6(1) 3905.707 3760.645 0.089769 0.036779 0.035814 39(1) 7(1) 3891.337 3733.333 0.089744 0.036745 0.035804 39(1) 8(1) 3880.555 3743.253 0.089745 0.036779 0.035809 39(1) 9(1) 3874.992 3718.274 0.089735 0.036788 0.035823 39(1) 10(1) 3870.835 3730.055 0.089811 0.036776 0.035802 39(1) 11(1) 3866.229 3720.637 0.089792 0.036781 0.035817 39(1) 12(1) 3859.176 3718.250 0.089691 0.036779 0.035819 39(1) 13(1) 3858.449 3716.438 0.089691 0.036784 0.035821 39(1) 14(1) 2361.631 2309.680 0.089799 0.036777 0.035828 39(1) 15(1) 2357.992 2301.186 0.089792 0.036792 0.035822 39(1) 16(1) 2356.810 2303.318 0.089800 0.036796 0.035821 39(1) 17(1) 2349.492 2293.716 0.089814 0.036790 0.035822 39(1) 18(1) 2307.717 2263.340 0.089773 0.036792 0.035827 39(1) 19(1) 2305.313 2256.077 0.089772 0.036789 0.035828 39(1) 20(1) 2302.247 2258.222 0.089773 0.036791 0.035827 39(1) 21(1) 2269.889 2224.539 0.089723 0.036754 0.035795 39(1) 22(1) 2203.386 2156.412 0.089740 0.036770 0.035817 39(1) 23(1) 2197.660 2149.890 0.089744 0.036760 0.035817 39(1) 24(1) 2140.116 2093.835 0.089741 0.036774 0.035815 39(1) 25(1) 2136.372 2087.719 0.089782 0.036772 0.035809 39(1) 26(1) 2128.765 2086.240 0.089755 0.036778 0.035818 39(1) 27(1) 2117.538 2077.732 0.089782 0.036796 0.035822 39(1) 28(1) 2077.943 2033.718 0.089716 0.036789 0.035821 39(1) 29(1) 2035.110 1989.312 0.089728 0.036759 0.035803 39(1) 30(1) 1957.385 1920.177 0.089761 0.036786 0.035822 39(1) 31(1) 1906.869 1873.865 0.089784 0.036783 0.035830 39(1) 32(1) 1879.088 1837.092 0.089773 0.036785 0.035809 39(1) 33(1) 1875.637 1830.176 0.089717 0.036772 0.035816 39(1) 34(1) 1833.833 1805.311 0.089675 0.036805 0.035822 39(1) 35(1) 1826.360 1797.933 0.089841 0.036765 0.035811 39(1) 36(1) 1806.536 1771.462 0.089759 0.036769 0.035801 39(1) 37(1) 1783.449 1752.629 0.089734 0.036773 0.035829 39(1) 38(1) 1717.560 1682.865 0.089731 0.036762 0.035799 40(1) 1(1) 3938.084 3787.255 0.089548 0.036819 0.035846 40(1) 2(1) 3934.328 3778.932 0.089665 0.036786 0.035824 40(1) 3(1) 3931.211 3774.488 0.089704 0.036773 0.035826 40(1) 4(1) 3925.113 3773.222 0.089694 0.036790 0.035835 40(1) 5(1) 3907.523 3754.146 0.089696 0.036789 0.035833 40(1) 6(1) 3902.635 3757.478 0.089692 0.036787 0.035827 40(1) 7(1) 3888.265 3730.074 0.089667 0.036753 0.035817 40(1) 8(1) 3877.483 3739.026 0.089668 0.036787 0.035822 40(1) 9(1) 3871.920 3715.128 0.089658 0.036797 0.035836 40(1) 10(1) 3867.763 3727.991 0.089734 0.036785 0.035815 40(1) 11(1) 3863.157 3717.828 0.089715 0.036790 0.035831 40(1) 12(1) 3856.104 3715.090 0.089614 0.036787 0.035832 40(1) 13(1) 3855.377 3713.320 0.089614 0.036792 0.035834 40(1) 14(1) 2358.559 2306.861 0.089722 0.036786 0.035841 40(1) 15(1) 2354.920 2298.677 0.089715 0.036800 0.035836 40(1) 16(1) 2353.738 2300.304 0.089723 0.036804 0.035834 40(1) 17(1) 2346.420 2290.374 0.089737 0.036798 0.035836 40(1) 18(1) 2304.645 2260.239 0.089696 0.036801 0.035840 40(1) 19(1) 2302.241 2253.516 0.089695 0.036798 0.035841 40(1) 20(1) 2299.175 2254.428 0.089696 0.036799 0.035840 40(1) 21(1) 2266.817 2221.397 0.089646 0.036763 0.035808 40(1) 22(1) 2200.314 2151.395 0.089663 0.036779 0.035830 40(1) 23(1) 2194.588 2146.167 0.089667 0.036769 0.035831 40(1) 24(1) 2137.044 2090.174 0.089664 0.036782 0.035828 40(1) 25(1) 2133.300 2084.038 0.089704 0.036781 0.035823 40(1) 26(1) 2125.693 2083.131 0.089678 0.036786 0.035831 40(1) 27(1) 2114.466 2074.649 0.089705 0.036804 0.035835 40(1) 28(1) 2074.871 2030.145 0.089639 0.036798 0.035835 40(1) 29(1) 2032.038 1985.716 0.089650 0.036767 0.035816 40(1) 30(1) 1954.313 1916.784 0.089683 0.036794 0.035835 40(1) 31(1) 1903.797 1870.481 0.089707 0.036792 0.035843 40(1) 32(1) 1876.016 1833.679 0.089696 0.036794 0.035822 40(1) 33(1) 1872.565 1825.832 0.089640 0.036780 0.035829 40(1) 34(1) 1830.761 1802.076 0.089598 0.036813 0.035835 40(1) 35(1) 1823.288 1794.799 0.089763 0.036774 0.035824 40(1) 36(1) 1803.464 1767.609 0.089682 0.036778 0.035814 40(1) 37(1) 1780.376 1749.099 0.089657 0.036781 0.035842 40(1) 38(1) 1714.488 1679.936 0.089654 0.036770 0.035813 40(1) 39(1) 1701.849 1667.151 0.089703 0.036766 0.035802 41(1) 1(1) 3878.070 3731.174 0.089594 0.036778 0.035843 41(1) 2(1) 3874.314 3720.823 0.089711 0.036745 0.035821 41(1) 3(1) 3871.197 3719.040 0.089750 0.036732 0.035822 41(1) 4(1) 3865.099 3717.134 0.089740 0.036749 0.035831 41(1) 5(1) 3847.509 3697.411 0.089742 0.036748 0.035830 41(1) 6(1) 3842.621 3701.079 0.089738 0.036747 0.035824 41(1) 7(1) 3828.251 3673.716 0.089713 0.036712 0.035814 41(1) 8(1) 3817.469 3682.780 0.089714 0.036747 0.035819 41(1) 9(1) 3811.906 3659.002 0.089704 0.036756 0.035833 41(1) 10(1) 3807.749 3671.360 0.089780 0.036744 0.035812 41(1) 11(1) 3803.143 3661.045 0.089761 0.036749 0.035827 41(1) 12(1) 3796.090 3658.505 0.089660 0.036747 0.035829 41(1) 13(1) 3795.363 3656.659 0.089660 0.036751 0.035831 41(1) 14(1) 2298.545 2251.044 0.089768 0.036745 0.035838 41(1) 15(1) 2294.906 2243.023 0.089761 0.036759 0.035832 41(1) 16(1) 2293.724 2244.093 0.089769 0.036764 0.035831 41(1) 17(1) 2286.406 2235.027 0.089783 0.036758 0.035832 41(1) 18(1) 2244.631 2203.871 0.089742 0.036760 0.035837 41(1) 19(1) 2242.227 2198.398 0.089741 0.036757 0.035838 41(1) 20(1) 2239.161 2196.876 0.089742 0.036759 0.035837 41(1) 21(1) 2206.803 2165.227 0.089692 0.036722 0.035805 41(1) 22(1) 2140.300 2096.449 0.089709 0.036738 0.035827 41(1) 23(1) 2134.574 2091.724 0.089713 0.036728 0.035827 41(1) 24(1) 2077.030 2034.738 0.089710 0.036741 0.035825 41(1) 25(1) 2073.286 2029.008 0.089750 0.036740 0.035819 41(1) 26(1) 2065.679 2026.853 0.089724 0.036745 0.035828 41(1) 27(1) 2054.452 2018.401 0.089751 0.036764 0.035832 41(1) 28(1) 2014.857 1974.774 0.089685 0.036757 0.035831 41(1) 29(1) 1972.024 1930.064 0.089696 0.036727 0.035813 41(1) 30(1) 1894.299 1860.957 0.089730 0.036754 0.035832 41(1) 31(1) 1843.783 1815.006 0.089753 0.036751 0.035840 41(1) 32(1) 1816.002 1778.123 0.089742 0.036753 0.035819 41(1) 33(1) 1812.551 1772.303 0.089686 0.036740 0.035826 41(1) 34(1) 1770.747 1745.916 0.089644 0.036772 0.035832 41(1) 35(1) 1763.274 1738.663 0.089809 0.036733 0.035821 41(1) 36(1) 1743.450 1713.013 0.089728 0.036737 0.035811 41(1) 37(1) 1720.363 1693.604 0.089703 0.036740 0.035839 41(1) 38(1) 1654.474 1624.591 0.089700 0.036729 0.035809 41(1) 39(1) 1641.835 1610.545 0.089749 0.036726 0.035798 41(1) 40(1) 1638.763 1608.574 0.089672 0.036734 0.035812 42(1) 1(1) 3809.876 3663.372 0.089633 0.036759 0.035815 42(1) 2(1) 3806.119 3655.037 0.089750 0.036726 0.035793 42(1) 3(1) 3803.002 3649.191 0.089788 0.036713 0.035795 42(1) 4(1) 3796.905 3649.348 0.089779 0.036730 0.035804 42(1) 5(1) 3779.314 3629.498 0.089780 0.036729 0.035802 42(1) 6(1) 3774.427 3633.201 0.089777 0.036728 0.035796 42(1) 7(1) 3760.056 3606.136 0.089751 0.036693 0.035786 42(1) 8(1) 3749.275 3616.307 0.089753 0.036728 0.035791 42(1) 9(1) 3743.711 3591.229 0.089743 0.036737 0.035805 42(1) 10(1) 3739.554 3603.899 0.089819 0.036725 0.035784 42(1) 11(1) 3734.949 3593.366 0.089800 0.036730 0.035800 42(1) 12(1) 3727.895 3590.966 0.089699 0.036728 0.035801 42(1) 13(1) 3727.169 3589.161 0.089699 0.036733 0.035803 42(1) 14(1) 2230.351 2182.699 0.089807 0.036726 0.035810 42(1) 15(1) 2226.712 2174.880 0.089800 0.036740 0.035805 42(1) 16(1) 2225.530 2176.424 0.089808 0.036745 0.035803 42(1) 17(1) 2218.212 2167.126 0.089822 0.036739 0.035805 42(1) 18(1) 2176.437 2136.903 0.089781 0.036741 0.035809 42(1) 19(1) 2174.032 2132.418 0.089780 0.036738 0.035810 42(1) 20(1) 2170.967 2130.812 0.089781 0.036740 0.035809 42(1) 21(1) 2138.608 2097.387 0.089731 0.036703 0.035777 42(1) 22(1) 2072.106 2028.790 0.089748 0.036719 0.035799 42(1) 23(1) 2066.380 2024.084 0.089752 0.036709 0.035800 42(1) 24(1) 2008.835 1967.155 0.089749 0.036722 0.035797 42(1) 25(1) 2005.091 1960.125 0.089789 0.036721 0.035792 42(1) 26(1) 1997.485 1958.411 0.089763 0.036726 0.035800 42(1) 27(1) 1986.258 1950.575 0.089790 0.036745 0.035804 42(1) 28(1) 1946.662 1907.043 0.089724 0.036738 0.035804 42(1) 29(1) 1903.830 1861.918 0.089735 0.036708 0.035785 42(1) 30(1) 1826.105 1793.501 0.089768 0.036735 0.035804 42(1) 31(1) 1775.588 1747.266 0.089792 0.036732 0.035812 42(1) 32(1) 1747.807 1710.258 0.089781 0.036734 0.035791 42(1) 33(1) 1744.356 1704.544 0.089725 0.036721 0.035798 42(1) 34(1) 1702.553 1678.398 0.089683 0.036753 0.035804 42(1) 35(1) 1695.080 1670.616 0.089848 0.036714 0.035793 42(1) 36(1) 1675.256 1645.228 0.089767 0.036718 0.035783 42(1) 37(1) 1652.168 1626.044 0.089742 0.036721 0.035811 42(1) 38(1) 1586.280 1557.384 0.089738 0.036710 0.035782 42(1) 39(1) 1573.640 1543.881 0.089788 0.036707 0.035771 42(1) 40(1) 1570.568 1541.209 0.089711 0.036715 0.035784 42(1) 41(1) 1510.554 1485.410 0.089757 0.036674 0.035781 43(1) 1(1) 3803.670 3658.185 0.089619 0.036791 0.035824 43(1) 2(1) 3799.914 3649.759 0.089736 0.036758 0.035803 43(1) 3(1) 3796.797 3647.369 0.089775 0.036745 0.035804 43(1) 4(1) 3790.699 3644.407 0.089765 0.036762 0.035813 43(1) 5(1) 3773.109 3625.457 0.089767 0.036761 0.035811 43(1) 6(1) 3768.221 3629.018 0.089763 0.036760 0.035805 43(1) 7(1) 3753.851 3598.721 0.089738 0.036725 0.035795 43(1) 8(1) 3743.069 3611.128 0.089739 0.036760 0.035800 43(1) 9(1) 3737.506 3586.437 0.089729 0.036769 0.035814 43(1) 10(1) 3733.349 3597.951 0.089805 0.036757 0.035794 43(1) 11(1) 3728.743 3588.830 0.089786 0.036762 0.035809 43(1) 12(1) 3721.690 3585.181 0.089685 0.036759 0.035810 43(1) 13(1) 3720.963 3583.612 0.089685 0.036764 0.035812 43(1) 14(1) 2224.145 2178.061 0.089793 0.036758 0.035819 43(1) 15(1) 2220.506 2171.503 0.089786 0.036772 0.035814 43(1) 16(1) 2219.324 2171.399 0.089794 0.036776 0.035812 43(1) 17(1) 2212.006 2162.699 0.089808 0.036770 0.035814 43(1) 18(1) 2170.231 2134.170 0.089767 0.036773 0.035818 43(1) 19(1) 2167.827 2126.993 0.089766 0.036770 0.035819 43(1) 20(1) 2164.761 2126.445 0.089767 0.036772 0.035818 43(1) 21(1) 2132.403 2093.089 0.089717 0.036735 0.035786 43(1) 22(1) 2065.900 2024.334 0.089734 0.036751 0.035808 43(1) 23(1) 2060.174 2019.568 0.089738 0.036741 0.035809 43(1) 24(1) 2002.630 1962.986 0.089735 0.036754 0.035806 43(1) 25(1) 1998.886 1956.958 0.089775 0.036753 0.035801 43(1) 26(1) 1991.279 1954.945 0.089749 0.036758 0.035809 43(1) 27(1) 1980.052 1945.563 0.089776 0.036776 0.035813 43(1) 28(1) 1940.457 1903.135 0.089710 0.036770 0.035813 43(1) 29(1) 1897.624 1858.345 0.089722 0.036740 0.035794 43(1) 30(1) 1819.899 1789.074 0.089755 0.036767 0.035813 43(1) 31(1) 1769.383 1743.034 0.089778 0.036764 0.035821 43(1) 32(1) 1741.602 1706.221 0.089767 0.036766 0.035800 43(1) 33(1) 1738.151 1700.508 0.089711 0.036752 0.035807 43(1) 34(1) 1696.347 1675.650 0.089669 0.036785 0.035813 43(1) 35(1) 1688.874 1667.502 0.089834 0.036746 0.035802 43(1) 36(1) 1669.050 1640.953 0.089753 0.036750 0.035792 43(1) 37(1) 1645.963 1621.725 0.089728 0.036753 0.035820 43(1) 38(1) 1580.074 1552.947 0.089725 0.036742 0.035791 43(1) 39(1) 1567.435 1540.023 0.089774 0.036739 0.035780 43(1) 40(1) 1564.363 1536.992 0.089697 0.036747 0.035793 43(1) 41(1) 1504.349 1479.895 0.089743 0.036706 0.035790 43(1) 42(1) 1436.154 1412.211 0.089782 0.036687 0.035762 44(1) 1(1) 3793.967 3649.328 0.089417 0.036821 0.035829 44(1) 2(1) 3790.211 3640.748 0.089534 0.036788 0.035807 44(1) 3(1) 3787.094 3636.975 0.089572 0.036775 0.035808 44(1) 4(1) 3780.996 3635.480 0.089563 0.036792 0.035818 44(1) 5(1) 3763.406 3615.642 0.089564 0.036791 0.035816 44(1) 6(1) 3758.518 3619.117 0.089561 0.036789 0.035810 44(1) 7(1) 3744.148 3591.975 0.089535 0.036755 0.035800 44(1) 8(1) 3733.366 3599.328 0.089537 0.036789 0.035805 44(1) 9(1) 3727.803 3577.346 0.089527 0.036799 0.035819 44(1) 10(1) 3723.646 3590.208 0.089603 0.036787 0.035798 44(1) 11(1) 3719.040 3579.649 0.089584 0.036792 0.035814 44(1) 12(1) 3711.987 3576.659 0.089483 0.036789 0.035815 44(1) 13(1) 3711.261 3574.835 0.089483 0.036794 0.035817 44(1) 14(1) 2214.442 2168.739 0.089591 0.036788 0.035824 44(1) 15(1) 2210.803 2161.420 0.089584 0.036802 0.035818 44(1) 16(1) 2209.621 2162.587 0.089592 0.036806 0.035817 44(1) 17(1) 2202.303 2153.151 0.089606 0.036800 0.035818 44(1) 18(1) 2160.529 2122.034 0.089565 0.036803 0.035823 44(1) 19(1) 2158.124 2117.032 0.089564 0.036800 0.035824 44(1) 20(1) 2155.058 2117.415 0.089565 0.036801 0.035823 44(1) 21(1) 2122.700 2083.618 0.089515 0.036765 0.035791 44(1) 22(1) 2056.197 2014.240 0.089532 0.036781 0.035813 44(1) 23(1) 2050.471 2010.410 0.089536 0.036771 0.035814 44(1) 24(1) 1992.927 1953.434 0.089533 0.036784 0.035811 44(1) 25(1) 1989.183 1947.552 0.089573 0.036783 0.035805 44(1) 26(1) 1981.576 1944.876 0.089547 0.036788 0.035814 44(1) 27(1) 1970.349 1936.835 0.089574 0.036806 0.035818 44(1) 28(1) 1930.754 1893.780 0.089508 0.036800 0.035818 44(1) 29(1) 1887.921 1848.548 0.089519 0.036769 0.035799 44(1) 30(1) 1810.196 1779.709 0.089552 0.036796 0.035818 44(1) 31(1) 1759.680 1734.082 0.089576 0.036794 0.035826 44(1) 32(1) 1731.899 1696.612 0.089565 0.036796 0.035805 44(1) 33(1) 1728.448 1691.202 0.089509 0.036782 0.035812 44(1) 34(1) 1686.644 1664.768 0.089467 0.036815 0.035818 44(1) 35(1) 1679.171 1657.496 0.089632 0.036776 0.035807 44(1) 36(1) 1659.348 1630.613 0.089551 0.036780 0.035797 44(1) 37(1) 1636.260 1612.734 0.089526 0.036783 0.035825 44(1) 38(1) 1570.372 1543.393 0.089523 0.036772 0.035795 44(1) 39(1) 1557.732 1530.678 0.089572 0.036768 0.035784 44(1) 40(1) 1554.660 1527.710 0.089495 0.036777 0.035798 44(1) 41(1) 1494.646 1471.740 0.089541 0.036736 0.035794 44(1) 42(1) 1426.451 1400.929 0.089580 0.036717 0.035767 44(1) 43(1) 1420.246 1398.191 0.089566 0.036749 0.035776 45(1) 1(1) 3744.256 3599.270 0.089540 0.036797 0.035825 45(1) 2(1) 3740.500 3591.715 0.089657 0.036764 0.035803 45(1) 3(1) 3737.383 3588.322 0.089696 0.036751 0.035805 45(1) 4(1) 3731.285 3585.499 0.089686 0.036768 0.035814 45(1) 5(1) 3713.695 3566.069 0.089688 0.036767 0.035812 45(1) 6(1) 3708.807 3569.551 0.089684 0.036765 0.035806 45(1) 7(1) 3694.437 3540.490 0.089659 0.036731 0.035796 45(1) 8(1) 3683.655 3551.750 0.089660 0.036765 0.035801 45(1) 9(1) 3678.092 3527.464 0.089650 0.036775 0.035815 45(1) 10(1) 3673.934 3538.473 0.089726 0.036763 0.035795 45(1) 11(1) 3669.329 3529.366 0.089707 0.036768 0.035810 45(1) 12(1) 3662.275 3525.861 0.089606 0.036765 0.035811 45(1) 13(1) 3661.549 3524.242 0.089606 0.036770 0.035813 45(1) 14(1) 2164.731 2118.426 0.089714 0.036763 0.035820 45(1) 15(1) 2161.092 2110.933 0.089707 0.036778 0.035815 45(1) 16(1) 2159.910 2112.058 0.089715 0.036782 0.035813 45(1) 17(1) 2152.592 2103.450 0.089729 0.036776 0.035815 45(1) 18(1) 2110.817 2073.488 0.089688 0.036779 0.035819 45(1) 19(1) 2108.412 2067.843 0.089687 0.036775 0.035820 45(1) 20(1) 2105.347 2067.060 0.089688 0.036777 0.035819 45(1) 21(1) 2072.988 2033.931 0.089638 0.036740 0.035787 45(1) 22(1) 2006.486 1964.617 0.089655 0.036756 0.035809 45(1) 23(1) 2000.760 1960.474 0.089659 0.036747 0.035810 45(1) 24(1) 1943.216 1903.811 0.089656 0.036760 0.035807 45(1) 25(1) 1939.471 1897.673 0.089696 0.036759 0.035802 45(1) 26(1) 1931.865 1896.189 0.089670 0.036764 0.035810 45(1) 27(1) 1920.638 1886.731 0.089697 0.036782 0.035814 45(1) 28(1) 1881.043 1844.023 0.089631 0.036776 0.035814 45(1) 29(1) 1838.210 1798.331 0.089642 0.036745 0.035795 45(1) 30(1) 1760.485 1729.825 0.089675 0.036772 0.035814 45(1) 31(1) 1709.969 1683.668 0.089699 0.036770 0.035822 45(1) 32(1) 1682.187 1646.941 0.089688 0.036772 0.035801 45(1) 33(1) 1678.736 1641.338 0.089632 0.036758 0.035808 45(1) 34(1) 1636.933 1616.387 0.089590 0.036791 0.035814 45(1) 35(1) 1629.460 1608.925 0.089755 0.036751 0.035803 45(1) 36(1) 1609.636 1582.360 0.089674 0.036756 0.035793 45(1) 37(1) 1586.548 1562.662 0.089649 0.036759 0.035821 45(1) 38(1) 1520.660 1494.429 0.089646 0.036748 0.035792 45(1) 39(1) 1508.021 1482.278 0.089695 0.036744 0.035781 H 45(1) 40(1) 1504.948 1478.069 0.089618 0.036753 0.035794 H 45(1) 41(1) 1444.935 1415.995 0.089664 0.036712 0.035791 45(1) 42(1) 1376.740 1353.833 0.089703 0.036693 0.035763 45(1) 43(1) 1370.534 1347.618 0.089689 0.036725 0.035772 45(1) 44(1) 1360.832 1338.882 0.089487 0.036755 0.035777 46(1) 1(1) 3680.217 3537.075 0.089583 0.036789 0.035811 46(1) 2(1) 3676.461 3529.483 0.089699 0.036756 0.035789 46(1) 3(1) 3673.344 3525.452 0.089738 0.036743 0.035791 46(1) 4(1) 3667.246 3522.973 0.089728 0.036760 0.035800 46(1) 5(1) 3649.656 3503.527 0.089730 0.036760 0.035798 46(1) 6(1) 3644.768 3507.005 0.089727 0.036758 0.035792 46(1) 7(1) 3630.398 3479.888 0.089701 0.036724 0.035782 46(1) 8(1) 3619.616 3487.674 0.089703 0.036758 0.035787 46(1) 9(1) 3614.053 3464.907 0.089692 0.036767 0.035801 46(1) 10(1) 3609.896 3476.116 0.089768 0.036755 0.035780 46(1) 11(1) 3605.290 3466.802 0.089750 0.036760 0.035796 46(1) 12(1) 3598.237 3464.734 0.089648 0.036758 0.035797 46(1) 13(1) 3597.510 3462.856 0.089649 0.036763 0.035799 46(1) 14(1) 2100.692 2056.175 0.089757 0.036756 0.035806 46(1) 15(1) 2097.053 2048.629 0.089749 0.036771 0.035801 46(1) 16(1) 2095.871 2049.864 0.089757 0.036775 0.035799 46(1) 17(1) 2088.553 2040.964 0.089771 0.036769 0.035801 46(1) 18(1) 2046.778 2011.369 0.089730 0.036771 0.035805 46(1) 19(1) 2044.374 2003.384 0.089729 0.036768 0.035806 46(1) 20(1) 2041.308 2006.072 0.089730 0.036770 0.035805 46(1) 21(1) 2008.950 1971.180 0.089680 0.036733 0.035773 46(1) 22(1) 1942.447 1902.608 0.089698 0.036749 0.035795 46(1) 23(1) 1936.721 1897.900 0.089701 0.036739 0.035796 46(1) 24(1) 1879.177 1841.119 0.089698 0.036752 0.035793 46(1) 25(1) 1875.432 1834.541 0.089739 0.036751 0.035788 46(1) 26(1) 1867.826 1832.418 0.089713 0.036757 0.035796 46(1) 27(1) 1856.599 1824.530 0.089739 0.036775 0.035800 46(1) 28(1) 1817.004 1781.197 0.089673 0.036768 0.035800 46(1) 29(1) 1774.171 1735.835 0.089685 0.036738 0.035781 46(1) 30(1) 1696.446 1666.907 0.089718 0.036765 0.035800 46(1) 31(1) 1645.930 1621.190 0.089741 0.036762 0.035808 46(1) 32(1) 1618.149 1583.128 0.089730 0.036764 0.035787 46(1) 33(1) 1614.697 1578.335 0.089674 0.036751 0.035794 46(1) 34(1) 1572.894 1551.947 0.089633 0.036783 0.035800 46(1) 35(1) 1565.421 1544.690 0.089798 0.036744 0.035789 46(1) 36(1) 1545.597 1519.430 0.089716 0.036748 0.035779 46(1) 37(1) 1522.509 1500.988 0.089692 0.036752 0.035807 46(1) 38(1) 1456.621 1431.355 0.089688 0.036740 0.035778 46(1) 39(1) 1443.982 1416.102 0.089738 0.036737 0.035767 46(1) 40(1) 1440.910 1414.217 0.089661 0.036745 0.035780 46(1) 41(1) 1380.896 1358.496 0.089707 0.036705 0.035777 46(1) 42(1) 1312.701 1292.310 0.089745 0.036686 0.035749 46(1) 43(1) 1306.496 1287.253 0.089732 0.036717 0.035758 46(1) 44(1) 1296.793 1277.246 0.089529 0.036747 0.035763 46(1) 45(1) 1247.081 1226.189 0.089653 0.036723 0.035759 47(1) 1(1) 3584.385 3448.291 0.089623 0.036830 0.035872 47(1) 2(1) 3580.629 3440.259 0.089740 0.036798 0.035850 47(1) 3(1) 3577.512 3436.654 0.089778 0.036785 0.035851 47(1) 4(1) 3571.414 3434.297 0.089769 0.036801 0.035860 47(1) 5(1) 3553.824 3414.331 0.089770 0.036801 0.035858 47(1) 6(1) 3548.936 3417.993 0.089767 0.036799 0.035852 47(1) 7(1) 3534.566 3391.100 0.089741 0.036765 0.035842 47(1) 8(1) 3523.784 3400.448 0.089743 0.036799 0.035848 47(1) 9(1) 3518.221 3376.162 0.089733 0.036808 0.035861 47(1) 10(1) 3514.064 3388.711 0.089809 0.036797 0.035841 47(1) 11(1) 3509.458 3378.048 0.089790 0.036801 0.035856 47(1) 12(1) 3502.405 3375.689 0.089689 0.036799 0.035857 47(1) 13(1) 3501.678 3373.801 0.089689 0.036804 0.035859 47(1) 14(1) 2004.860 1967.688 0.089797 0.036797 0.035866 47(1) 15(1) 2001.221 1960.874 0.089790 0.036812 0.035861 47(1) 16(1) 2000.039 1961.518 0.089798 0.036816 0.035859 47(1) 17(1) 1992.721 1952.384 0.089812 0.036810 0.035861 47(1) 18(1) 1950.946 1921.219 0.089771 0.036813 0.035866 47(1) 19(1) 1948.542 1914.670 0.089770 0.036809 0.035866 47(1) 20(1) 1945.476 1915.968 0.089771 0.036811 0.035866 47(1) 21(1) 1913.118 1882.424 0.089721 0.036774 0.035833 47(1) 22(1) 1846.615 1815.144 0.089738 0.036790 0.035855 47(1) 23(1) 1840.889 1808.396 0.089742 0.036780 0.035856 47(1) 24(1) 1783.345 1751.960 0.089739 0.036794 0.035853 47(1) 25(1) 1779.601 1746.111 0.089779 0.036792 0.035848 47(1) 26(1) 1771.994 1744.329 0.089753 0.036798 0.035856 47(1) 27(1) 1760.767 1735.737 0.089780 0.036816 0.035860 47(1) 28(1) 1721.172 1692.735 0.089714 0.036809 0.035860 47(1) 29(1) 1678.339 1647.342 0.089725 0.036779 0.035841 47(1) 30(1) 1600.614 1577.977 0.089758 0.036806 0.035860 47(1) 31(1) 1550.098 1532.305 0.089782 0.036803 0.035869 47(1) 32(1) 1522.317 1495.094 0.089771 0.036805 0.035848 47(1) 33(1) 1518.865 1488.627 0.089715 0.036792 0.035855 47(1) 34(1) 1477.062 1463.105 0.089673 0.036825 0.035860 47(1) 35(1) 1469.589 1455.864 0.089838 0.036785 0.035849 47(1) 36(1) 1449.765 1429.961 0.089757 0.036790 0.035839 47(1) 37(1) 1426.677 1410.247 0.089732 0.036793 0.035868 47(1) 38(1) 1360.789 1341.935 0.089729 0.036782 0.035838 47(1) 39(1) 1348.150 1328.281 0.089778 0.036778 0.035827 47(1) 40(1) 1345.078 1326.028 0.089701 0.036787 0.035840 47(1) 41(1) 1285.064 1271.159 0.089747 0.036746 0.035837 47(1) 42(1) 1216.869 1202.293 0.089786 0.036727 0.035809 47(1) 43(1) 1210.664 1198.234 0.089772 0.036759 0.035818 47(1) 44(1) 1200.961 1188.621 0.089570 0.036789 0.035823 47(1) 45(1) 1151.249 1138.695 0.089693 0.036764 0.035819 47(1) 46(1) 1087.211 1076.695 0.089735 0.036757 0.035805 48(1) 1(1) 3533.253 3393.080 0.089441 0.036868 0.035861 48(1) 2(1) 3529.497 3385.840 0.089558 0.036836 0.035839 48(1) 3(1) 3526.380 3382.120 0.089596 0.036822 0.035841 48(1) 4(1) 3520.282 3379.375 0.089587 0.036839 0.035850 48(1) 5(1) 3502.692 3360.124 0.089588 0.036839 0.035848 48(1) 6(1) 3497.804 3363.684 0.089585 0.036837 0.035842 48(1) 7(1) 3483.434 3336.207 0.089559 0.036803 0.035832 48(1) 8(1) 3472.652 3345.607 0.089561 0.036837 0.035837 48(1) 9(1) 3467.089 3321.213 0.089551 0.036846 0.035851 48(1) 10(1) 3462.931 3333.977 0.089627 0.036834 0.035830 48(1) 11(1) 3458.326 3323.673 0.089608 0.036839 0.035846 48(1) 12(1) 3451.272 3321.005 0.089507 0.036837 0.035847 48(1) 13(1) 3450.546 3319.173 0.089507 0.036842 0.035849 48(1) 14(1) 1953.728 1913.498 0.089615 0.036835 0.035856 48(1) 15(1) 1950.089 1905.782 0.089608 0.036850 0.035851 48(1) 16(1) 1948.907 1907.437 0.089616 0.036854 0.035849 48(1) 17(1) 1941.589 1897.487 0.089630 0.036848 0.035851 48(1) 18(1) 1899.814 1866.491 0.089589 0.036850 0.035855 48(1) 19(1) 1897.409 1860.082 0.089588 0.036847 0.035856 48(1) 20(1) 1894.344 1861.221 0.089589 0.036849 0.035855 48(1) 21(1) 1861.985 1827.663 0.089539 0.036812 0.035823 48(1) 22(1) 1795.483 1758.837 0.089556 0.036828 0.035845 48(1) 23(1) 1789.757 1754.045 0.089560 0.036818 0.035846 48(1) 24(1) 1732.213 1697.400 0.089557 0.036832 0.035843 48(1) 25(1) 1728.468 1691.536 0.089597 0.036830 0.035837 48(1) 26(1) 1720.862 1689.212 0.089571 0.036836 0.035846 48(1) 27(1) 1709.635 1680.918 0.089598 0.036854 0.035850 48(1) 28(1) 1670.040 1637.549 0.089532 0.036847 0.035850 48(1) 29(1) 1627.207 1592.445 0.089543 0.036817 0.035831 48(1) 30(1) 1549.482 1523.326 0.089576 0.036844 0.035850 48(1) 31(1) 1498.966 1477.149 0.089600 0.036841 0.035858 48(1) 32(1) 1471.184 1438.750 0.089589 0.036843 0.035837 48(1) 33(1) 1467.733 1434.268 0.089533 0.036830 0.035844 48(1) 34(1) 1425.930 1407.649 0.089491 0.036863 0.035850 48(1) 35(1) 1418.457 1400.949 0.089656 0.036823 0.035839 48(1) 36(1) 1398.633 1375.402 0.089575 0.036827 0.035829 48(1) 37(1) 1375.545 1355.991 0.089550 0.036831 0.035857 48(1) 38(1) 1309.657 1287.267 0.089547 0.036820 0.035828 48(1) 39(1) 1297.017 1274.682 0.089596 0.036816 0.035817 48(1) 40(1) 1293.945 1271.705 0.089519 0.036824 0.035830 48(1) 41(1) 1233.931 1215.340 0.089565 0.036784 0.035827 48(1) 42(1) 1165.737 1148.042 0.089604 0.036765 0.035799 48(1) 43(1) 1159.531 1143.305 0.089590 0.036797 0.035808 48(1) 44(1) 1149.829 1134.899 0.089388 0.036826 0.035813 48(1) 45(1) 1100.117 1083.728 0.089511 0.036802 0.035809 48(1) 46(1) 1036.078 1022.420 0.089553 0.036795 0.035795 48(1) 47(1) 940.246 932.081 0.089594 0.036836 0.035855 49(1) 1(1) 3406.032 3268.212 0.089893 0.036782 0.035854 49(1) 2(1) 3402.276 3260.303 0.090010 0.036749 0.035832 49(1) 3(1) 3399.159 3256.710 0.090048 0.036736 0.035833 49(1) 4(1) 3393.061 3253.857 0.090039 0.036753 0.035842 49(1) 5(1) 3375.471 3234.585 0.090040 0.036752 0.035840 49(1) 6(1) 3370.584 3238.148 0.090037 0.036751 0.035835 49(1) 7(1) 3356.213 3210.963 0.090011 0.036716 0.035824 49(1) 8(1) 3345.431 3220.567 0.090013 0.036751 0.035830 49(1) 9(1) 3339.868 3195.847 0.090003 0.036760 0.035844 49(1) 10(1) 3335.711 3208.445 0.090079 0.036748 0.035823 49(1) 11(1) 3331.105 3198.167 0.090060 0.036753 0.035838 49(1) 12(1) 3324.052 3195.756 0.089959 0.036751 0.035839 49(1) 13(1) 3323.326 3193.897 0.089959 0.036756 0.035842 49(1) 14(1) 1826.507 1787.538 0.090067 0.036749 0.035848 49(1) 15(1) 1822.869 1780.444 0.090059 0.036763 0.035843 49(1) 16(1) 1821.686 1781.335 0.090067 0.036768 0.035842 49(1) 17(1) 1814.368 1771.990 0.090082 0.036762 0.035843 49(1) 18(1) 1772.594 1741.210 0.090041 0.036764 0.035848 49(1) 19(1) 1770.189 1734.572 0.090040 0.036761 0.035848 49(1) 20(1) 1767.124 1735.871 0.090041 0.036763 0.035848 49(1) 21(1) 1734.765 1702.299 0.089991 0.036726 0.035815 49(1) 22(1) 1668.263 1633.710 0.090008 0.036742 0.035837 49(1) 23(1) 1662.536 1628.946 0.090011 0.036732 0.035838 49(1) 24(1) 1604.992 1572.198 0.090009 0.036745 0.035836 49(1) 25(1) 1601.248 1566.232 0.090049 0.036744 0.035830 49(1) 26(1) 1593.641 1562.072 0.090023 0.036749 0.035839 49(1) 27(1) 1582.414 1555.042 0.090050 0.036768 0.035843 49(1) 28(1) 1542.819 1512.368 0.089984 0.036761 0.035842 49(1) 29(1) 1499.986 1467.739 0.089995 0.036731 0.035823 49(1) 30(1) 1422.262 1397.614 0.090028 0.036758 0.035842 49(1) 31(1) 1371.745 1351.961 0.090052 0.036755 0.035851 49(1) 32(1) 1343.964 1314.771 0.090041 0.036757 0.035830 49(1) 33(1) 1340.513 1309.029 0.089985 0.036744 0.035837 49(1) 34(1) 1298.710 1284.989 0.089943 0.036776 0.035842 49(1) 35(1) 1291.236 1276.577 0.090108 0.036737 0.035831 49(1) 36(1) 1271.413 1249.894 0.090027 0.036741 0.035821 49(1) 37(1) 1248.325 1230.657 0.090002 0.036744 0.035850 49(1) 38(1) 1182.437 1162.046 0.089998 0.036733 0.035820 49(1) 39(1) 1169.797 1149.270 0.090048 0.036730 0.035809 49(1) 40(1) 1166.725 1146.109 0.089971 0.036738 0.035823 49(1) 41(1) 1106.711 1090.172 0.090017 0.036697 0.035819 49(1) 42(1) 1038.517 1021.847 0.090056 0.036678 0.035792 49(1) 43(1) 1032.311 1017.906 0.090042 0.036710 0.035801 49(1) 44(1) 1022.608 1008.790 0.089840 0.036740 0.035805 49(1) 45(1) 972.897 957.751 0.089963 0.036716 0.035802 49(1) 46(1) 908.858 895.564 0.090005 0.036709 0.035788 49(1) 47(1) 813.026 807.419 0.090046 0.036750 0.035848 49(1) 48(1) 761.894 752.915 0.089864 0.036788 0.035837 50(1) 1(1) 3365.635 3223.915 0.089401 0.036855 0.035840 50(1) 2(1) 3361.879 3216.013 0.089517 0.036822 0.035818 50(1) 3(1) 3358.762 3212.458 0.089556 0.036809 0.035819 50(1) 4(1) 3352.664 3209.962 0.089546 0.036826 0.035828 50(1) 5(1) 3335.074 3191.080 0.089548 0.036825 0.035826 50(1) 6(1) 3330.187 3194.237 0.089545 0.036823 0.035820 50(1) 7(1) 3315.816 3166.705 0.089519 0.036789 0.035810 50(1) 8(1) 3305.034 3176.220 0.089521 0.036824 0.035816 50(1) 9(1) 3299.471 3151.813 0.089511 0.036833 0.035829 50(1) 10(1) 3295.314 3164.940 0.089587 0.036821 0.035809 50(1) 11(1) 3290.708 3154.941 0.089568 0.036826 0.035824 50(1) 12(1) 3283.655 3151.919 0.089466 0.036823 0.035825 50(1) 13(1) 3282.929 3150.212 0.089467 0.036828 0.035827 50(1) 14(1) 1786.110 1743.394 0.089575 0.036822 0.035834 50(1) 15(1) 1782.472 1737.252 0.089567 0.036836 0.035829 50(1) 16(1) 1781.289 1737.395 0.089575 0.036840 0.035827 50(1) 17(1) 1773.971 1727.721 0.089589 0.036834 0.035829 50(1) 18(1) 1732.197 1696.755 0.089549 0.036837 0.035834 50(1) 19(1) 1729.792 1690.601 0.089548 0.036834 0.035834 50(1) 20(1) 1726.727 1691.594 0.089548 0.036836 0.035834 50(1) 21(1) 1694.368 1658.121 0.089499 0.036799 0.035801 50(1) 22(1) 1627.866 1589.461 0.089516 0.036815 0.035823 50(1) 23(1) 1622.139 1585.383 0.089519 0.036805 0.035824 50(1) 24(1) 1564.595 1527.458 0.089517 0.036818 0.035821 50(1) 25(1) 1560.851 1521.734 0.089557 0.036817 0.035816 50(1) 26(1) 1553.244 1520.208 0.089531 0.036822 0.035824 50(1) 27(1) 1542.017 1511.884 0.089558 0.036840 0.035828 50(1) 28(1) 1502.422 1465.979 0.089492 0.036834 0.035828 50(1) 29(1) 1459.589 1423.779 0.089503 0.036803 0.035809 50(1) 30(1) 1381.865 1355.551 0.089536 0.036831 0.035828 50(1) 31(1) 1331.348 1307.969 0.089560 0.036828 0.035837 50(1) 32(1) 1303.567 1270.903 0.089549 0.036830 0.035816 50(1) 33(1) 1300.116 1265.401 0.089492 0.036816 0.035823 50(1) 34(1) 1258.313 1238.645 0.089451 0.036849 0.035828 50(1) 35(1) 1250.839 1231.671 0.089616 0.036810 0.035817 50(1) 36(1) 1231.016 1206.917 0.089534 0.036814 0.035807 50(1) 37(1) 1207.928 1185.712 0.089510 0.036817 0.035836 50(1) 38(1) 1142.040 1117.051 0.089506 0.036806 0.035806 50(1) 39(1) 1129.400 1104.312 0.089556 0.036802 0.035795 50(1) 40(1) 1126.328 1101.267 0.089479 0.036811 0.035808 50(1) 41(1) 1066.314 1045.785 0.089525 0.036770 0.035805 50(1) 42(1) 998.120 978.417 0.089564 0.036751 0.035777 50(1) 43(1) 991.914 972.573 0.089550 0.036783 0.035786 50(1) 44(1) 982.211 963.779 0.089348 0.036813 0.035791 50(1) 45(1) 932.500 913.629 0.089471 0.036789 0.035787 50(1) 46(1) 868.461 852.238 0.089513 0.036781 0.035773 50(1) 47(1) 772.629 765.932 0.089554 0.036823 0.035834 H 50(1) 48(1) 721.497 708.714 0.089372 0.036860 0.035823 50(1) 49(1) 594.276 582.855 0.089823 0.036774 0.035816 51(1) 1(1) 3345.985 3202.687 0.089648 0.036826 0.035858 51(1) 2(1) 3342.229 3195.084 0.089764 0.036794 0.035836 51(1) 3(1) 3339.112 3191.499 0.089803 0.036781 0.035837 51(1) 4(1) 3333.014 3189.289 0.089793 0.036797 0.035846 51(1) 5(1) 3315.424 3169.493 0.089795 0.036797 0.035845 51(1) 6(1) 3310.536 3173.064 0.089792 0.036795 0.035839 51(1) 7(1) 3296.166 3146.609 0.089766 0.036761 0.035829 51(1) 8(1) 3285.384 3155.265 0.089768 0.036795 0.035834 51(1) 9(1) 3279.821 3131.012 0.089758 0.036804 0.035848 51(1) 10(1) 3275.663 3143.651 0.089834 0.036793 0.035827 51(1) 11(1) 3271.058 3133.145 0.089815 0.036797 0.035842 51(1) 12(1) 3264.004 3131.050 0.089713 0.036795 0.035844 51(1) 13(1) 3263.278 3129.105 0.089714 0.036800 0.035846 51(1) 14(1) 1766.460 1721.780 0.089822 0.036793 0.035853 51(1) 15(1) 1762.821 1715.174 0.089814 0.036808 0.035847 51(1) 16(1) 1761.639 1716.061 0.089822 0.036812 0.035846 51(1) 17(1) 1754.321 1706.813 0.089836 0.036806 0.035847 51(1) 18(1) 1712.546 1676.125 0.089796 0.036808 0.035852 51(1) 19(1) 1710.141 1669.526 0.089795 0.036805 0.035853 51(1) 20(1) 1707.076 1670.927 0.089795 0.036807 0.035852 51(1) 21(1) 1674.717 1637.993 0.089746 0.036770 0.035820 51(1) 22(1) 1608.215 1568.397 0.089763 0.036786 0.035842 51(1) 23(1) 1602.489 1563.568 0.089766 0.036776 0.035842 51(1) 24(1) 1544.945 1507.077 0.089764 0.036790 0.035840 51(1) 25(1) 1541.200 1501.082 0.089804 0.036788 0.035834 51(1) 26(1) 1533.594 1498.358 0.089778 0.036794 0.035843 51(1) 27(1) 1522.367 1487.779 0.089805 0.036812 0.035847 51(1) 28(1) 1482.772 1447.219 0.089739 0.036805 0.035847 51(1) 29(1) 1439.939 1401.991 0.089750 0.036775 0.035828 51(1) 30(1) 1362.214 1332.905 0.089783 0.036802 0.035847 51(1) 31(1) 1311.698 1286.750 0.089807 0.036799 0.035855 51(1) 32(1) 1283.917 1250.445 0.089796 0.036801 0.035834 51(1) 33(1) 1280.465 1244.363 0.089739 0.036788 0.035841 51(1) 34(1) 1238.662 1220.175 0.089698 0.036821 0.035847 51(1) 35(1) 1231.189 1211.635 0.089863 0.036781 0.035836 51(1) 36(1) 1211.365 1184.861 0.089781 0.036786 0.035826 51(1) 37(1) 1188.277 1165.740 0.089757 0.036789 0.035854 51(1) 38(1) 1122.389 1097.170 0.089753 0.036778 0.035824 51(1) 39(1) 1109.750 1084.588 0.089803 0.036774 0.035813 51(1) 40(1) 1106.677 1081.637 0.089726 0.036783 0.035827 51(1) 41(1) 1046.664 1024.937 0.089772 0.036742 0.035823 51(1) 42(1) 978.469 956.948 0.089811 0.036723 0.035796 H 51(1) 43(1) 972.264 950.502 0.089797 0.036755 0.035805 51(1) 44(1) 962.561 943.403 0.089595 0.036784 0.035809 51(1) 45(1) 912.849 892.809 0.089718 0.036760 0.035806 51(1) 46(1) 848.810 830.871 0.089760 0.036753 0.035792 51(1) 47(1) 752.978 742.199 0.089801 0.036794 0.035852 51(1) 48(1) 701.846 686.712 0.089619 0.036832 0.035842 51(1) 49(1) 574.626 561.024 0.090071 0.036746 0.035834 51(1) 50(1) 534.229 516.932 0.089578 0.036819 0.035820 52(1) 1(1) 3343.901 3208.124 0.089893 0.036779 0.035838 52(1) 2(1) 3340.145 3200.360 0.090009 0.036746 0.035817 52(1) 3(1) 3337.028 3196.349 0.090048 0.036733 0.035818 52(1) 4(1) 3330.930 3194.114 0.090038 0.036750 0.035827 52(1) 5(1) 3313.340 3174.921 0.090040 0.036749 0.035825 52(1) 6(1) 3308.452 3178.360 0.090037 0.036748 0.035819 52(1) 7(1) 3294.082 3150.946 0.090011 0.036714 0.035809 52(1) 8(1) 3283.300 3161.533 0.090013 0.036748 0.035814 52(1) 9(1) 3277.737 3135.978 0.090002 0.036757 0.035828 52(1) 10(1) 3273.580 3148.120 0.090078 0.036745 0.035808 52(1) 11(1) 3268.974 3138.307 0.090060 0.036750 0.035823 52(1) 12(1) 3261.921 3136.108 0.089958 0.036748 0.035824 52(1) 13(1) 3261.194 3134.351 0.089959 0.036753 0.035826 52(1) 14(1) 1764.376 1727.689 0.090067 0.036746 0.035833 52(1) 15(1) 1760.737 1720.587 0.090059 0.036760 0.035828 52(1) 16(1) 1759.555 1721.487 0.090067 0.036765 0.035826 52(1) 17(1) 1752.237 1712.163 0.090081 0.036759 0.035828 52(1) 18(1) 1710.462 1681.052 0.090040 0.036761 0.035833 52(1) 19(1) 1708.058 1674.579 0.090039 0.036758 0.035833 52(1) 20(1) 1704.992 1676.097 0.090040 0.036760 0.035832 52(1) 21(1) 1672.634 1642.403 0.089990 0.036723 0.035800 52(1) 22(1) 1606.131 1573.422 0.090008 0.036739 0.035822 52(1) 23(1) 1600.405 1569.040 0.090011 0.036729 0.035823 52(1) 24(1) 1542.861 1512.133 0.090008 0.036742 0.035820 52(1) 25(1) 1539.116 1506.320 0.090049 0.036741 0.035815 52(1) 26(1) 1531.510 1504.451 0.090023 0.036746 0.035823 52(1) 27(1) 1520.283 1495.951 0.090049 0.036765 0.035827 52(1) 28(1) 1480.688 1452.082 0.089983 0.036758 0.035827 52(1) 29(1) 1437.855 1405.225 0.089995 0.036728 0.035808 52(1) 30(1) 1360.130 1339.260 0.090028 0.036755 0.035827 52(1) 31(1) 1309.614 1292.429 0.090051 0.036752 0.035835 52(1) 32(1) 1281.833 1254.961 0.090040 0.036754 0.035815 52(1) 33(1) 1278.381 1249.402 0.089984 0.036741 0.035822 52(1) 34(1) 1236.578 1223.134 0.089943 0.036773 0.035827 52(1) 35(1) 1229.105 1216.039 0.090108 0.036734 0.035816 52(1) 36(1) 1209.281 1189.452 0.090026 0.036738 0.035806 52(1) 37(1) 1186.193 1172.565 0.090002 0.036741 0.035835 52(1) 38(1) 1120.305 1101.947 0.089998 0.036730 0.035805 52(1) 39(1) 1107.666 1088.673 0.090048 0.036727 0.035794 52(1) 40(1) 1104.594 1086.633 0.089971 0.036735 0.035807 52(1) 41(1) 1044.580 1029.684 0.090017 0.036694 0.035804 52(1) 42(1) 976.385 961.286 0.090055 0.036675 0.035776 52(1) 43(1) 970.180 958.038 0.090042 0.036707 0.035785 52(1) 44(1) 960.477 951.146 0.089839 0.036737 0.035790 52(1) 45(1) 910.765 898.826 0.089963 0.036713 0.035786 52(1) 46(1) 846.727 836.334 0.090005 0.036706 0.035772 52(1) 47(1) 750.895 749.163 0.090045 0.036747 0.035832 52(1) 48(1) 699.762 691.792 0.089863 0.036785 0.035822 52(1) 49(1) 572.542 567.221 0.090315 0.036698 0.035815 52(1) 50(1) 532.145 522.379 0.089823 0.036771 0.035800 52(1) 51(1) 512.494 501.860 0.090070 0.036743 0.035819 53(1) 1(1) 3293.981 3159.645 0.089591 0.036840 0.035869 53(1) 2(1) 3290.225 3151.896 0.089707 0.036807 0.035847 53(1) 3(1) 3287.108 3148.143 0.089746 0.036794 0.035848 53(1) 4(1) 3281.010 3145.471 0.089736 0.036811 0.035857 53(1) 5(1) 3263.420 3126.180 0.089738 0.036810 0.035856 53(1) 6(1) 3258.532 3129.676 0.089735 0.036809 0.035850 53(1) 7(1) 3244.162 3102.358 0.089709 0.036775 0.035840 53(1) 8(1) 3233.380 3112.116 0.089711 0.036809 0.035845 53(1) 9(1) 3227.817 3087.395 0.089701 0.036818 0.035859 53(1) 10(1) 3223.660 3099.929 0.089777 0.036806 0.035838 53(1) 11(1) 3219.054 3089.747 0.089758 0.036811 0.035854 53(1) 12(1) 3212.001 3087.290 0.089656 0.036809 0.035855 53(1) 13(1) 3211.274 3085.469 0.089657 0.036814 0.035857 53(1) 14(1) 1714.456 1679.316 0.089765 0.036807 0.035864 53(1) 15(1) 1710.817 1672.022 0.089757 0.036821 0.035858 53(1) 16(1) 1709.635 1673.035 0.089765 0.036826 0.035857 53(1) 17(1) 1702.317 1663.780 0.089779 0.036820 0.035858 53(1) 18(1) 1660.542 1632.734 0.089739 0.036822 0.035863 53(1) 19(1) 1658.138 1626.193 0.089738 0.036819 0.035864 53(1) 20(1) 1655.072 1627.568 0.089738 0.036821 0.035863 53(1) 21(1) 1622.714 1594.081 0.089689 0.036784 0.035831 53(1) 22(1) 1556.211 1524.995 0.089706 0.036800 0.035853 53(1) 23(1) 1550.485 1520.283 0.089709 0.036790 0.035853 53(1) 24(1) 1492.941 1463.621 0.089707 0.036803 0.035851 53(1) 25(1) 1489.196 1457.562 0.089747 0.036802 0.035845 53(1) 26(1) 1481.590 1455.695 0.089721 0.036807 0.035854 53(1) 27(1) 1470.363 1447.398 0.089748 0.036826 0.035858 53(1) 28(1) 1430.768 1403.615 0.089682 0.036819 0.035858 53(1) 29(1) 1387.935 1359.004 0.089693 0.036789 0.035839 53(1) 30(1) 1310.210 1289.789 0.089726 0.036816 0.035858 53(1) 31(1) 1259.694 1243.488 0.089750 0.036813 0.035866 53(1) 32(1) 1231.913 1206.595 0.089739 0.036815 0.035845 53(1) 33(1) 1228.461 1201.023 0.089682 0.036802 0.035852 53(1) 34(1) 1186.658 1174.551 0.089641 0.036834 0.035858 53(1) 35(1) 1179.185 1167.221 0.089806 0.036795 0.035847 53(1) 36(1) 1159.361 1141.771 0.089724 0.036799 0.035837 53(1) 37(1) 1136.273 1122.296 0.089700 0.036802 0.035865 53(1) 38(1) 1070.385 1053.955 0.089696 0.036791 0.035835 53(1) 39(1) 1057.746 1040.667 0.089746 0.036788 0.035824 H 53(1) 40(1) 1054.674 1037.549 0.089669 0.036796 0.035838 53(1) 41(1) 994.660 981.431 0.089715 0.036755 0.035834 53(1) 42(1) 926.465 913.588 0.089754 0.036737 0.035807 53(1) 43(1) 920.260 909.464 0.089740 0.036768 0.035816 53(1) 44(1) 910.557 900.217 0.089538 0.036798 0.035821 53(1) 45(1) 860.845 849.693 0.089661 0.036774 0.035817 53(1) 46(1) 796.806 787.624 0.089703 0.036767 0.035803 53(1) 47(1) 700.975 699.805 0.089744 0.036808 0.035863 53(1) 48(1) 649.842 644.057 0.089562 0.036846 0.035853 53(1) 49(1) 522.622 518.764 0.090014 0.036760 0.035845 53(1) 50(1) 482.225 473.713 0.089521 0.036832 0.035831 53(1) 51(1) 462.574 452.298 0.089769 0.036804 0.035849 53(1) 52(1) 460.490 458.644 0.090013 0.036757 0.035830 54(1) 1(1) 3257.620 3120.894 0.089597 0.036820 0.035862 54(1) 2(1) 3253.863 3113.365 0.089714 0.036787 0.035840 54(1) 3(1) 3250.747 3109.654 0.089753 0.036774 0.035842 54(1) 4(1) 3244.649 3106.803 0.089743 0.036791 0.035851 54(1) 5(1) 3227.059 3087.678 0.089745 0.036790 0.035849 54(1) 6(1) 3222.171 3091.247 0.089741 0.036789 0.035843 54(1) 7(1) 3207.801 3063.857 0.089716 0.036755 0.035833 54(1) 8(1) 3197.019 3073.655 0.089717 0.036789 0.035838 54(1) 9(1) 3191.456 3048.646 0.089707 0.036798 0.035852 54(1) 10(1) 3187.298 3061.776 0.089783 0.036786 0.035831 54(1) 11(1) 3182.693 3051.284 0.089764 0.036791 0.035847 54(1) 12(1) 3175.639 3048.779 0.089663 0.036789 0.035848 54(1) 13(1) 3174.913 3046.929 0.089663 0.036794 0.035850 54(1) 14(1) 1678.095 1641.178 0.089771 0.036787 0.035857 54(1) 15(1) 1674.456 1633.336 0.089764 0.036801 0.035852 54(1) 16(1) 1673.274 1634.247 0.089772 0.036806 0.035850 54(1) 17(1) 1665.956 1625.000 0.089786 0.036800 0.035852 54(1) 18(1) 1624.181 1594.617 0.089745 0.036802 0.035856 54(1) 19(1) 1621.776 1587.818 0.089744 0.036799 0.035857 54(1) 20(1) 1618.711 1589.603 0.089745 0.036801 0.035856 54(1) 21(1) 1586.352 1555.859 0.089695 0.036764 0.035824 54(1) 22(1) 1519.850 1486.595 0.089712 0.036780 0.035846 54(1) 23(1) 1514.124 1481.858 0.089716 0.036770 0.035847 54(1) 24(1) 1456.579 1425.397 0.089713 0.036783 0.035844 54(1) 25(1) 1452.835 1419.304 0.089753 0.036782 0.035838 54(1) 26(1) 1445.229 1416.725 0.089727 0.036787 0.035847 54(1) 27(1) 1434.002 1408.010 0.089754 0.036806 0.035851 54(1) 28(1) 1394.407 1365.398 0.089688 0.036799 0.035851 54(1) 29(1) 1351.574 1320.596 0.089700 0.036769 0.035832 54(1) 30(1) 1273.849 1250.976 0.089733 0.036796 0.035851 54(1) 31(1) 1223.332 1204.844 0.089756 0.036793 0.035859 54(1) 32(1) 1195.551 1168.492 0.089745 0.036795 0.035838 54(1) 33(1) 1192.100 1162.760 0.089689 0.036782 0.035845 54(1) 34(1) 1150.297 1136.563 0.089647 0.036814 0.035851 54(1) 35(1) 1142.824 1129.724 0.089812 0.036775 0.035840 54(1) 36(1) 1123.000 1103.337 0.089731 0.036779 0.035830 54(1) 37(1) 1099.912 1083.590 0.089706 0.036782 0.035858 54(1) 38(1) 1034.024 1015.168 0.089703 0.036771 0.035829 54(1) 39(1) 1021.384 1002.199 0.089752 0.036768 0.035818 54(1) 40(1) 1018.312 999.358 0.089675 0.036776 0.035831 54(1) 41(1) 958.298 942.783 0.089721 0.036735 0.035828 54(1) 42(1) 890.104 875.270 0.089760 0.036716 0.035800 54(1) 43(1) 883.898 871.197 0.089746 0.036748 0.035809 54(1) 44(1) 874.195 861.739 0.089544 0.036778 0.035814 54(1) 45(1) 824.484 811.788 0.089667 0.036754 0.035810 54(1) 46(1) 760.445 749.012 0.089710 0.036747 0.035796 54(1) 47(1) 664.613 660.511 0.089750 0.036788 0.035856 54(1) 48(1) 613.481 605.543 0.089568 0.036826 0.035846 54(1) 49(1) 486.261 479.798 0.090020 0.036740 0.035839 54(1) 50(1) 445.864 435.378 0.089528 0.036812 0.035824 54(1) 51(1) 426.213 412.766 0.089775 0.036784 0.035843 54(1) 52(1) 424.129 419.802 0.090020 0.036737 0.035823 54(1) 53(1) 374.209 371.695 0.089718 0.036798 0.035854 55(1) 1(1) 3204.343 3069.574 0.089770 0.036841 0.035887 55(1) 2(1) 3200.587 3061.690 0.089887 0.036808 0.035865 55(1) 3(1) 3197.470 3057.989 0.089925 0.036795 0.035866 55(1) 4(1) 3191.372 3055.315 0.089916 0.036812 0.035875 55(1) 5(1) 3173.782 3035.953 0.089917 0.036812 0.035873 55(1) 6(1) 3168.894 3039.493 0.089914 0.036810 0.035867 55(1) 7(1) 3154.524 3012.139 0.089888 0.036776 0.035857 55(1) 8(1) 3143.742 3021.684 0.089890 0.036810 0.035863 55(1) 9(1) 3138.179 2997.238 0.089880 0.036819 0.035876 55(1) 10(1) 3134.021 3009.912 0.089956 0.036807 0.035856 55(1) 11(1) 3129.416 2999.562 0.089937 0.036812 0.035871 55(1) 12(1) 3122.362 2996.975 0.089836 0.036810 0.035872 55(1) 13(1) 3121.636 2995.154 0.089836 0.036815 0.035874 55(1) 14(1) 1624.818 1589.135 0.089944 0.036808 0.035881 55(1) 15(1) 1621.179 1581.675 0.089936 0.036823 0.035876 55(1) 16(1) 1619.997 1582.825 0.089944 0.036827 0.035874 55(1) 17(1) 1612.679 1573.388 0.089959 0.036821 0.035876 55(1) 18(1) 1570.904 1542.921 0.089918 0.036823 0.035881 55(1) 19(1) 1568.499 1535.970 0.089917 0.036820 0.035881 55(1) 20(1) 1565.434 1538.039 0.089918 0.036822 0.035881 55(1) 21(1) 1533.075 1503.964 0.089868 0.036785 0.035848 55(1) 22(1) 1466.573 1434.979 0.089885 0.036801 0.035870 55(1) 23(1) 1460.847 1430.160 0.089888 0.036791 0.035871 55(1) 24(1) 1403.303 1373.813 0.089886 0.036804 0.035868 55(1) 25(1) 1399.558 1367.616 0.089926 0.036803 0.035863 55(1) 26(1) 1391.952 1365.904 0.089900 0.036809 0.035871 55(1) 27(1) 1380.725 1357.996 0.089927 0.036827 0.035875 55(1) 28(1) 1341.130 1313.930 0.089861 0.036820 0.035875 55(1) 29(1) 1298.297 1269.053 0.089872 0.036790 0.035856 55(1) 30(1) 1220.572 1199.513 0.089905 0.036817 0.035875 55(1) 31(1) 1170.056 1153.327 0.089929 0.036814 0.035884 55(1) 32(1) 1142.274 1116.038 0.089918 0.036816 0.035863 55(1) 33(1) 1138.823 1110.770 0.089862 0.036803 0.035870 55(1) 34(1) 1097.020 1084.513 0.089820 0.036835 0.035875 55(1) 35(1) 1089.547 1077.438 0.089985 0.036796 0.035864 55(1) 36(1) 1069.723 1051.637 0.089904 0.036800 0.035854 55(1) 37(1) 1046.635 1031.972 0.089879 0.036803 0.035883 55(1) 38(1) 980.747 963.409 0.089875 0.036792 0.035853 55(1) 39(1) 968.107 950.753 0.089925 0.036789 0.035842 55(1) 40(1) 965.035 947.904 0.089848 0.036797 0.035855 55(1) 41(1) 905.021 891.377 0.089894 0.036756 0.035852 55(1) 42(1) 836.827 823.874 0.089933 0.036738 0.035824 55(1) 43(1) 830.621 819.560 0.089919 0.036769 0.035833 55(1) 44(1) 820.919 809.839 0.089717 0.036799 0.035838 55(1) 45(1) 771.207 760.014 0.089840 0.036775 0.035834 H 55(1) 46(1) 707.168 698.680 0.089882 0.036768 0.035820 55(1) 47(1) 611.336 608.899 0.089923 0.036809 0.035881 55(1) 48(1) 560.204 553.603 0.089741 0.036847 0.035870 55(1) 49(1) 432.984 428.568 0.090193 0.036761 0.035863 55(1) 50(1) 392.587 383.790 0.089700 0.036833 0.035849 55(1) 51(1) 372.936 362.459 0.089948 0.036805 0.035867 55(1) 52(1) 370.852 368.542 0.090192 0.036758 0.035847 55(1) 53(1) 320.932 319.832 0.089891 0.036819 0.035878 55(1) 54(1) 284.571 280.927 0.089897 0.036799 0.035871 56(1) 1(1) 3163.747 3023.362 0.089802 0.036849 0.035866 56(1) 2(1) 3159.991 3015.505 0.089919 0.036817 0.035844 56(1) 3(1) 3156.874 3012.264 0.089958 0.036804 0.035846 56(1) 4(1) 3150.776 3009.317 0.089948 0.036820 0.035855 56(1) 5(1) 3133.186 2990.125 0.089950 0.036820 0.035853 56(1) 6(1) 3128.298 2993.659 0.089946 0.036818 0.035847 56(1) 7(1) 3113.928 2966.290 0.089921 0.036784 0.035837 56(1) 8(1) 3103.146 2975.968 0.089923 0.036818 0.035842 56(1) 9(1) 3097.583 2951.172 0.089912 0.036827 0.035856 56(1) 10(1) 3093.426 2964.120 0.089988 0.036816 0.035835 56(1) 11(1) 3088.820 2953.781 0.089970 0.036820 0.035851 56(1) 12(1) 3081.767 2951.229 0.089868 0.036818 0.035852 56(1) 13(1) 3081.041 2949.321 0.089869 0.036823 0.035854 56(1) 14(1) 1584.222 1544.082 0.089976 0.036816 0.035861 56(1) 15(1) 1580.583 1535.702 0.089969 0.036831 0.035856 56(1) 16(1) 1579.401 1537.382 0.089977 0.036835 0.035854 56(1) 17(1) 1572.083 1527.279 0.089991 0.036829 0.035856 56(1) 18(1) 1530.309 1497.244 0.089950 0.036832 0.035860 56(1) 19(1) 1527.904 1489.994 0.089949 0.036828 0.035861 56(1) 20(1) 1524.838 1492.662 0.089950 0.036830 0.035860 56(1) 21(1) 1492.480 1457.684 0.089900 0.036793 0.035828 56(1) 22(1) 1425.977 1388.716 0.089918 0.036809 0.035850 56(1) 23(1) 1420.251 1383.954 0.089921 0.036799 0.035851 56(1) 24(1) 1362.707 1327.612 0.089918 0.036813 0.035848 56(1) 25(1) 1358.963 1321.413 0.089959 0.036811 0.035842 56(1) 26(1) 1351.356 1320.382 0.089932 0.036817 0.035851 56(1) 27(1) 1340.129 1312.395 0.089959 0.036835 0.035855 56(1) 28(1) 1300.534 1267.693 0.089893 0.036828 0.035855 56(1) 29(1) 1257.701 1223.318 0.089905 0.036798 0.035836 56(1) 30(1) 1179.976 1153.245 0.089938 0.036825 0.035855 56(1) 31(1) 1129.460 1107.422 0.089961 0.036822 0.035863 56(1) 32(1) 1101.679 1070.292 0.089950 0.036824 0.035842 56(1) 33(1) 1098.228 1064.577 0.089894 0.036811 0.035849 56(1) 34(1) 1056.424 1038.671 0.089852 0.036844 0.035855 56(1) 35(1) 1048.951 1031.476 0.090018 0.036804 0.035844 56(1) 36(1) 1029.128 1005.272 0.089936 0.036809 0.035834 56(1) 37(1) 1006.040 985.321 0.089912 0.036812 0.035862 56(1) 38(1) 940.152 917.656 0.089908 0.036801 0.035833 56(1) 39(1) 927.512 904.243 0.089958 0.036797 0.035822 56(1) 40(1) 924.440 901.231 0.089880 0.036806 0.035835 56(1) 41(1) 864.426 845.960 0.089927 0.036765 0.035832 56(1) 42(1) 796.231 777.800 0.089965 0.036746 0.035804 56(1) 43(1) 790.026 772.905 0.089952 0.036778 0.035813 56(1) 44(1) 780.323 762.845 0.089749 0.036808 0.035818 56(1) 45(1) 730.612 714.179 0.089872 0.036783 0.035814 56(1) 46(1) 666.573 651.987 0.089915 0.036776 0.035800 56(1) 47(1) 570.741 562.409 0.089955 0.036817 0.035860 56(1) 48(1) 519.609 507.752 0.089773 0.036855 0.035850 56(1) 49(1) 392.388 381.707 0.090225 0.036769 0.035843 56(1) 50(1) 351.991 336.835 0.089733 0.036842 0.035828 56(1) 51(1) 332.341 316.243 0.089980 0.036813 0.035847 56(1) 52(1) 330.257 322.131 0.090225 0.036766 0.035827 56(1) 53(1) 280.337 273.440 0.089923 0.036827 0.035858 56(1) 54(1) 243.975 234.821 0.089930 0.036807 0.035851 56(1) 55(1) 190.699 183.015 0.090102 0.036828 0.035875 57(1) 1(1) 3143.259 3000.595 0.089418 0.036869 0.035866 57(1) 2(1) 3139.503 2992.832 0.089535 0.036836 0.035844 57(1) 3(1) 3136.386 2989.128 0.089573 0.036823 0.035846 57(1) 4(1) 3130.288 2986.382 0.089564 0.036840 0.035855 57(1) 5(1) 3112.698 2967.287 0.089565 0.036839 0.035853 57(1) 6(1) 3107.810 2970.917 0.089562 0.036837 0.035847 57(1) 7(1) 3093.440 2943.255 0.089536 0.036803 0.035837 57(1) 8(1) 3082.658 2953.091 0.089538 0.036837 0.035842 57(1) 9(1) 3077.095 2928.168 0.089528 0.036847 0.035856 57(1) 10(1) 3072.938 2940.992 0.089604 0.036835 0.035835 57(1) 11(1) 3068.332 2930.853 0.089585 0.036840 0.035851 57(1) 12(1) 3061.279 2928.379 0.089484 0.036837 0.035852 57(1) 13(1) 3060.552 2926.575 0.089484 0.036842 0.035854 57(1) 14(1) 1563.734 1521.089 0.089592 0.036835 0.035861 57(1) 15(1) 1560.095 1513.029 0.089584 0.036850 0.035856 57(1) 16(1) 1558.913 1515.055 0.089592 0.036854 0.035854 57(1) 17(1) 1551.595 1504.698 0.089607 0.036848 0.035856 57(1) 18(1) 1509.820 1474.857 0.089566 0.036851 0.035860 57(1) 19(1) 1507.416 1467.097 0.089565 0.036847 0.035861 57(1) 20(1) 1504.350 1470.153 0.089566 0.036849 0.035860 57(1) 21(1) 1471.992 1435.274 0.089516 0.036812 0.035828 57(1) 22(1) 1405.489 1366.137 0.089533 0.036829 0.035850 57(1) 23(1) 1399.763 1361.310 0.089536 0.036819 0.035851 57(1) 24(1) 1342.219 1305.258 0.089534 0.036832 0.035848 57(1) 25(1) 1338.475 1298.779 0.089574 0.036831 0.035842 57(1) 26(1) 1330.868 1298.030 0.089548 0.036836 0.035851 57(1) 27(1) 1319.641 1290.325 0.089575 0.036854 0.035855 57(1) 28(1) 1280.046 1244.662 0.089509 0.036848 0.035855 57(1) 29(1) 1237.213 1200.484 0.089520 0.036817 0.035836 57(1) 30(1) 1159.488 1130.861 0.089553 0.036844 0.035855 57(1) 31(1) 1108.972 1084.632 0.089577 0.036842 0.035863 57(1) 32(1) 1081.191 1047.523 0.089566 0.036844 0.035842 57(1) 33(1) 1077.739 1041.989 0.089510 0.036830 0.035849 57(1) 34(1) 1035.936 1015.865 0.089468 0.036863 0.035855 57(1) 35(1) 1028.463 1009.056 0.089633 0.036823 0.035844 57(1) 36(1) 1008.639 982.359 0.089551 0.036828 0.035834 57(1) 37(1) 985.551 963.331 0.089527 0.036831 0.035862 57(1) 38(1) 919.663 894.538 0.089523 0.036820 0.035833 57(1) 39(1) 907.024 882.009 0.089573 0.036816 0.035822 57(1) 40(1) 903.952 878.694 0.089496 0.036825 0.035835 57(1) 41(1) 843.938 822.713 0.089542 0.036784 0.035832 57(1) 42(1) 775.743 755.093 0.089581 0.036765 0.035804 57(1) 43(1) 769.538 750.436 0.089567 0.036797 0.035813 57(1) 44(1) 759.835 739.690 0.089365 0.036827 0.035818 57(1) 45(1) 710.123 691.927 0.089488 0.036803 0.035814 57(1) 46(1) 646.085 627.695 0.089530 0.036795 0.035800 57(1) 47(1) 550.253 539.511 0.089571 0.036836 0.035860 57(1) 48(1) 499.120 485.117 0.089389 0.036874 0.035850 57(1) 49(1) 371.900 358.948 0.089841 0.036788 0.035842 57(1) 50(1) 331.503 314.247 0.089348 0.036861 0.035828 57(1) 51(1) 311.852 292.695 0.089596 0.036832 0.035847 57(1) 52(1) 309.769 299.853 0.089840 0.036785 0.035827 57(1) 53(1) 259.849 250.865 0.089539 0.036846 0.035858 57(1) 54(1) 223.487 210.395 0.089545 0.036826 0.035851 57(1) 55(1) 170.210 159.910 0.089718 0.036847 0.035875 57(1) 56(1) 129.615 111.152 0.089750 0.036855 0.035855 ================================================== Thermodynamic properties and Partition Functions ================================================== ZPE(harm) = 0.47280D+03 kJ/mol ZPE(anh)= 0.46677D+03 kJ/mol Input values of T(K) and P(atm): 298.15 1.00 Harmonic value SPT anharmonic value Qvib 0.85861D-80 0.17901D-78 QZvib 0.58228D+03 0.10633D+04 Energy 0.49890D+03 0.49330D+03 kJ/mol Enthalpy 0.50138D+03 0.49578D+03 kJ/mol Entropy 0.40644D+03 0.41291D+03 J/(mol K) Sp.Heat(V) 0.15368D+03 0.15615D+03 J/(mol K) Sp.Heat(P) 0.16199D+03 0.16446D+03 J/(mol K) T = 298.15 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.85861D-80 0.17901D-78 QZvib 0.58228D+03 0.10633D+04 Energy 0.49890D+03 0.49330D+03 kJ/mol Enthalpy 0.50138D+03 0.49578D+03 kJ/mol Entropy 0.40644D+03 0.41291D+03 J/(mol K) Sp.Heat(V) 0.15368D+03 0.15615D+03 J/(mol K) Sp.Heat(P) 0.16199D+03 0.16446D+03 J/(mol K) T = 500.00 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.41912D-44 0.36590D-43 QZvib 0.10343D+06 0.21138D+06 Energy 0.53912D+03 0.53419D+03 kJ/mol Enthalpy 0.54328D+03 0.53835D+03 kJ/mol Entropy 0.51181D+03 0.51996D+03 J/(mol K) Sp.Heat(V) 0.24093D+03 0.24479D+03 J/(mol K) Sp.Heat(P) 0.24924D+03 0.25310D+03 J/(mol K) T = 1000.00 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.56913D-14 0.30384D-13 QZvib 0.28273D+11 0.73029D+11 Energy 0.69419D+03 0.69157D+03 kJ/mol Enthalpy 0.70250D+03 0.69989D+03 kJ/mol Entropy 0.72769D+03 0.73901D+03 J/(mol K) Sp.Heat(V) 0.36267D+03 0.36771D+03 J/(mol K) Sp.Heat(P) 0.37098D+03 0.37602D+03 J/(mol K) T = 1500.00 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.57477D-01 0.28824D+00 QZvib 0.16734D+16 0.51719D+16 Energy 0.89149D+03 0.89122D+03 kJ/mol Enthalpy 0.90396D+03 0.90370D+03 kJ/mol Entropy 0.89028D+03 0.90351D+03 J/(mol K) Sp.Heat(V) 0.41986D+03 0.42406D+03 J/(mol K) Sp.Heat(P) 0.42818D+03 0.43237D+03 J/(mol K) T = 2000.00 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.98454D+07 0.49973D+08 QZvib 0.21944D+20 0.77476D+20 Energy 0.11095D+04 0.11110D+04 kJ/mol Enthalpy 0.11261D+04 0.11276D+04 kJ/mol Entropy 0.10179D+04 0.10322D+04 J/(mol K) Sp.Heat(V) 0.44900D+03 0.45207D+03 J/(mol K) Sp.Heat(P) 0.45731D+03 0.46038D+03 J/(mol K) ================================================== Anharmonic Transition Moments ================================================== ## DEPERTURBED TRANSITIONS MOMENTS ## Electric dipole : Fundamental Bands ------------------------------------------------------------------------ Mode(n) X Y Z 1(1) 0.494643D-02 0.201296D-01 -0.125894D-01 2(1) 0.193498D-02 0.312137D-02 -0.228497D-01 3(1) -0.707031D-02 0.404735D-02 -0.186985D-01 4(1) -0.195190D-01 -0.963938D-02 -0.145722D-01 5(1) 0.254502D-01 -0.303049D-01 0.124534D-02 6(1) 0.302514D-01 0.280156D-01 -0.704486D-02 7(1) -0.208868D-02 -0.142848D-01 0.710764D-03 8(1) 0.203678D-01 0.646742D-02 -0.510691D-03 9(1) 0.221439D-01 -0.126535D-01 -0.649717D-02 10(1) -0.250142D-01 0.418406D-02 -0.609100D-02 11(1) 0.545786D-02 -0.703878D-02 -0.186189D-01 12(1) -0.194546D-01 0.919552D-02 0.118692D-01 13(1) 0.624273D-02 0.570193D-02 0.265889D-02 14(1) 0.434025D-02 0.111172D-01 -0.724947D-03 15(1) 0.286090D-02 0.426897D-02 0.500505D-03 16(1) 0.471639D-02 -0.316142D-02 0.118727D-01 17(1) 0.183280D-02 -0.393338D-02 0.128307D-01 18(1) 0.944535D-02 -0.481493D-02 0.102258D-01 19(1) -0.309308D-02 -0.424832D-02 0.173041D-02 20(1) -0.264819D-02 0.206750D-01 0.383916D-02 21(1) 0.937300D-03 0.208668D-02 0.486090D-02 22(1) -0.617833D-02 -0.479602D-04 -0.864009D-03 23(1) 0.294961D-02 -0.730844D-02 -0.132946D-02 24(1) -0.147229D-01 -0.827652D-02 -0.199979D-02 25(1) 0.173200D-01 0.215549D-02 -0.293611D-02 26(1) -0.345512D-02 0.748788D-02 -0.744772D-02 27(1) -0.367099D-02 -0.524326D-02 -0.666230D-03 28(1) -0.558899D-03 -0.382351D-02 0.546696D-03 29(1) -0.164697D-02 0.552687D-02 0.645442D-02 30(1) 0.396504D-01 0.941778D-02 -0.671757D-03 31(1) -0.285819D-02 0.170647D-01 -0.188550D-01 32(1) -0.357473D-01 0.169545D-01 0.222546D-02 33(1) 0.362562D-01 0.630970D-02 0.214728D-02 34(1) 0.123742D-01 0.832913D-02 0.216364D-02 35(1) -0.457866D-02 -0.702621D-02 0.204042D-02 36(1) 0.288821D-02 0.231009D-02 0.647050D-02 37(1) 0.152077D-02 -0.620581D-02 -0.246886D-02 38(1) -0.130432D-02 0.430583D-01 -0.302887D-01 39(1) 0.993760D-02 0.310164D-01 -0.772587D-01 40(1) -0.409014D-02 -0.128940D-02 -0.256956D-02 41(1) -0.574883D-01 -0.483478D-01 -0.777527D-02 42(1) 0.294455D-01 -0.291516D-01 0.824949D-02 43(1) -0.347959D-01 -0.922817D-02 -0.160483D-01 44(1) 0.379059D-01 -0.282435D-01 -0.175643D-01 45(1) -0.379986D-02 -0.163124D-01 -0.204069D-01 46(1) -0.157656D-01 -0.465105D-02 -0.382107D-02 47(1) -0.429703D-02 -0.143400D-02 -0.149965D-01 48(1) 0.500823D-01 -0.798287D-02 0.365986D-02 49(1) 0.568123D-02 -0.265136D-01 -0.241158D-01 50(1) -0.132858D-01 -0.941580D-02 -0.159334D-01 51(1) 0.343246D-02 0.890333D-02 0.113821D-02 52(1) -0.320122D-01 0.469232D-02 -0.155441D-01 53(1) 0.100871D-01 -0.230623D-01 -0.150582D-01 54(1) 0.188162D-01 -0.567453D-03 0.380667D-02 55(1) 0.131368D-01 -0.572607D-02 0.283888D-02 56(1) -0.175972D-01 0.280759D-02 -0.772597D-02 57(1) 0.376530D-02 0.582888D-02 0.481151D-02 Electric dipole : Overtones ------------------------------------------------------------------------ Mode(n) X Y Z 1(2) -0.104247D-02 -0.391176D-03 0.133336D-02 2(2) -0.611655D-03 0.106987D-02 0.188116D-02 3(2) -0.561721D-04 -0.139431D-02 -0.159224D-02 4(2) -0.173776D-02 0.142446D-02 -0.187379D-03 5(2) 0.203403D-02 0.399937D-03 0.808137D-04 6(2) 0.208489D-02 0.382246D-03 0.482084D-04 7(2) -0.725582D-03 -0.728745D-03 -0.178297D-02 8(2) 0.908104D-03 -0.167070D-02 0.368182D-04 9(2) -0.181353D-03 0.171582D-03 -0.157404D-03 10(2) 0.118653D-03 0.157078D-02 0.909850D-05 11(2) 0.757999D-03 -0.170262D-04 0.329536D-03 12(2) -0.190959D-03 0.277264D-03 -0.908829D-03 13(2) -0.811560D-04 0.436225D-03 -0.947476D-03 14(2) 0.218733D-02 0.149506D-02 0.330902D-02 15(2) -0.690283D-02 -0.516489D-02 -0.724466D-03 16(2) 0.488942D-02 0.560333D-03 -0.180662D-01 17(2) -0.116729D-01 -0.798232D-03 -0.452349D-02 18(2) -0.171191D-03 0.200197D-02 0.419563D-02 19(2) -0.965813D-04 0.298428D-02 0.239843D-02 20(2) 0.156588D-02 -0.286816D-02 0.136675D-02 21(2) -0.461904D-02 0.224263D-02 0.100666D-02 22(2) -0.641915D-03 -0.485839D-03 0.347165D-03 23(2) -0.268100D-02 -0.719027D-03 -0.577385D-05 24(2) -0.417419D-03 -0.295676D-03 0.850624D-04 25(2) -0.871982D-03 -0.161031D-03 0.352444D-04 26(2) 0.326474D-03 -0.408362D-03 -0.880355D-04 27(2) 0.591697D-03 -0.497144D-03 -0.410430D-03 28(2) -0.115629D-02 -0.295389D-03 0.107777D-03 29(2) 0.467724D-03 -0.777003D-04 0.581566D-04 30(2) 0.131462D-02 0.221838D-03 0.595287D-04 31(2) 0.106703D-02 0.150293D-03 0.442611D-05 32(2) -0.496958D-03 0.114852D-03 0.277179D-03 33(2) 0.193108D-03 0.210938D-03 0.644128D-04 34(2) -0.865978D-03 -0.801205D-03 -0.802805D-03 35(2) -0.321652D-03 0.613529D-03 -0.121228D-02 36(2) -0.523050D-05 0.212647D-04 -0.194193D-04 37(2) 0.567093D-03 -0.273349D-04 0.256362D-04 38(2) 0.109812D-02 0.265282D-03 -0.331281D-03 39(2) 0.839867D-03 0.136944D-02 -0.906414D-03 40(2) 0.489617D-03 -0.310406D-04 -0.289781D-03 41(2) 0.124667D-02 0.144848D-02 -0.144275D-02 42(2) -0.435151D-02 0.475926D-02 0.307796D-02 43(2) 0.196366D-02 -0.296192D-02 0.325295D-02 44(2) -0.231901D-02 0.710176D-03 0.139346D-02 45(2) -0.200350D-02 -0.244063D-02 0.848312D-03 46(2) -0.213825D-02 -0.130930D-02 0.278380D-03 47(2) -0.121354D-02 -0.170997D-02 0.343532D-03 48(2) -0.956205D-03 -0.280703D-02 0.157512D-02 49(2) 0.121777D-02 -0.185739D-02 -0.220694D-02 50(2) 0.668729D-03 -0.614099D-04 -0.490664D-03 51(2) 0.290412D-02 -0.115043D-03 0.307928D-03 52(2) -0.102896D-03 0.528857D-03 0.135633D-03 53(2) -0.810121D-03 0.787336D-03 -0.402350D-03 54(2) -0.773740D-03 -0.196206D-03 -0.842708D-03 55(2) -0.231708D-03 0.156524D-02 0.395435D-03 56(2) 0.176190D-03 0.861728D-03 0.207544D-03 57(2) 0.175540D-03 -0.469535D-03 -0.717418D-03 Electric dipole : Combination Bands ------------------------------------------------------------------------ Mode(n) Mode(n) X Y Z 2(1) 1(1) 0.286244D-04 0.865674D-04 -0.248029D-04 3(1) 1(1) 0.120617D-04 -0.626025D-04 -0.129386D-03 3(1) 2(1) 0.103566D-03 -0.299142D-03 -0.454230D-03 4(1) 1(1) -0.129989D-02 -0.780887D-03 -0.467123D-03 4(1) 2(1) 0.336916D-04 0.427299D-04 -0.955844D-04 4(1) 3(1) -0.266331D-06 0.144180D-03 0.128204D-03 5(1) 1(1) -0.265217D-04 0.739726D-05 0.510262D-04 5(1) 2(1) -0.388147D-03 0.166382D-04 0.433287D-03 5(1) 3(1) -0.424164D-03 -0.302437D-03 -0.603208D-03 5(1) 4(1) 0.612660D-04 -0.235626D-04 -0.947322D-06 6(1) 1(1) 0.292094D-05 -0.365763D-04 0.244734D-04 6(1) 2(1) 0.169220D-03 0.576513D-04 0.135588D-03 6(1) 3(1) -0.305245D-03 -0.357106D-04 0.540875D-04 6(1) 4(1) 0.245014D-04 0.131727D-04 0.164513D-04 6(1) 5(1) 0.643941D-04 -0.650743D-03 -0.165165D-02 7(1) 1(1) 0.266546D-04 0.406278D-04 0.979031D-03 7(1) 2(1) -0.545187D-05 -0.267735D-04 0.111048D-04 7(1) 3(1) 0.488272D-04 0.613133D-06 -0.335191D-04 7(1) 4(1) 0.372216D-04 -0.703508D-03 -0.311729D-03 7(1) 5(1) -0.129382D-03 -0.382894D-04 -0.754345D-05 7(1) 6(1) 0.608325D-04 0.106954D-03 0.586485D-04 8(1) 1(1) 0.244049D-05 -0.300315D-05 0.180329D-05 8(1) 2(1) 0.265791D-04 -0.515915D-04 0.626987D-04 8(1) 3(1) 0.452491D-03 -0.101691D-02 0.110530D-02 8(1) 4(1) -0.222707D-04 0.252779D-04 -0.452682D-04 8(1) 5(1) 0.911589D-03 -0.348315D-03 0.450051D-04 8(1) 6(1) 0.930430D-03 -0.699976D-04 -0.224873D-03 8(1) 7(1) 0.328086D-04 -0.523677D-04 0.591123D-05 9(1) 1(1) 0.197938D-03 -0.564620D-03 0.217480D-03 9(1) 2(1) 0.694225D-04 -0.394373D-05 -0.115407D-03 9(1) 3(1) -0.328730D-04 0.758719D-04 -0.283496D-04 9(1) 4(1) 0.110271D-02 0.152115D-03 0.820053D-03 9(1) 5(1) -0.571150D-04 -0.967814D-04 -0.589751D-04 9(1) 6(1) 0.478169D-04 0.688537D-04 0.221710D-04 9(1) 7(1) -0.317142D-03 -0.508840D-03 0.138826D-03 9(1) 8(1) -0.163898D-05 0.108556D-03 -0.105988D-04 10(1) 1(1) 0.201395D-04 -0.322625D-04 -0.226213D-04 10(1) 2(1) -0.219285D-03 0.632115D-03 -0.101369D-02 10(1) 3(1) -0.352510D-04 -0.587236D-04 0.258251D-03 10(1) 4(1) 0.734539D-04 0.163457D-04 0.808285D-04 10(1) 5(1) 0.936708D-03 0.811406D-03 -0.264095D-03 10(1) 6(1) -0.315522D-03 -0.993352D-03 0.993424D-06 10(1) 7(1) -0.156277D-03 -0.274866D-03 -0.151236D-03 10(1) 8(1) 0.137299D-03 -0.675855D-04 -0.118973D-03 10(1) 9(1) -0.316774D-04 0.124241D-04 0.212745D-04 11(1) 1(1) -0.153043D-04 0.109603D-04 -0.274533D-04 11(1) 2(1) 0.228321D-03 -0.618539D-03 -0.193265D-03 11(1) 3(1) -0.120719D-03 0.250174D-03 0.255185D-03 11(1) 4(1) -0.455559D-04 0.128601D-04 -0.272754D-04 11(1) 5(1) 0.847586D-03 0.377767D-03 -0.504461D-03 11(1) 6(1) 0.794423D-03 -0.135007D-02 0.674483D-03 11(1) 7(1) 0.228156D-04 0.651551D-04 0.126728D-04 11(1) 8(1) 0.414678D-03 -0.683487D-04 -0.273763D-03 11(1) 9(1) 0.130093D-04 -0.510650D-04 0.140305D-05 11(1) 10(1) 0.987449D-03 -0.649544D-03 0.691239D-03 12(1) 1(1) 0.210809D-03 0.735952D-04 0.102392D-03 12(1) 2(1) -0.943703D-04 0.481824D-04 0.175349D-03 12(1) 3(1) 0.606419D-04 0.335456D-03 0.430323D-03 12(1) 4(1) 0.371104D-03 -0.230631D-03 0.271499D-03 12(1) 5(1) 0.383945D-03 -0.352072D-03 0.101245D-02 12(1) 6(1) -0.368541D-03 -0.471466D-03 0.256641D-03 12(1) 7(1) -0.849135D-03 -0.136855D-02 0.181571D-03 12(1) 8(1) 0.339871D-04 -0.973733D-04 -0.178790D-03 12(1) 9(1) -0.329153D-03 0.221088D-03 -0.327475D-03 12(1) 10(1) 0.869262D-04 -0.179368D-05 -0.162147D-03 12(1) 11(1) 0.840039D-04 0.611979D-03 -0.632220D-03 13(1) 1(1) -0.173520D-03 -0.102339D-03 -0.827594D-05 13(1) 2(1) -0.115838D-03 0.263616D-03 0.101428D-03 13(1) 3(1) 0.230497D-04 0.319762D-03 0.186114D-03 13(1) 4(1) -0.274591D-03 0.162853D-03 -0.218282D-03 13(1) 5(1) 0.408307D-03 -0.373452D-03 0.112277D-02 13(1) 6(1) -0.515099D-03 -0.553525D-03 0.172807D-03 13(1) 7(1) 0.710365D-03 0.129361D-02 -0.330112D-03 13(1) 8(1) 0.164126D-04 -0.269413D-04 -0.109363D-03 13(1) 9(1) 0.252959D-03 -0.199839D-03 0.294454D-03 13(1) 10(1) 0.138761D-03 0.479231D-03 -0.166525D-03 13(1) 11(1) 0.972971D-04 0.587300D-03 -0.720842D-03 13(1) 12(1) 0.311692D-03 0.336378D-03 0.276431D-03 14(1) 1(1) -0.405035D-03 0.277565D-03 -0.152048D-02 14(1) 2(1) -0.329626D-05 0.964121D-04 0.780271D-04 14(1) 3(1) 0.230475D-04 0.388964D-04 0.827542D-05 14(1) 4(1) 0.226598D-03 0.142818D-02 0.407787D-05 14(1) 5(1) 0.105546D-04 -0.124640D-03 0.906241D-05 14(1) 6(1) 0.112611D-03 0.722501D-04 -0.908538D-05 14(1) 7(1) -0.116764D-03 -0.219702D-03 -0.613739D-03 14(1) 8(1) 0.582399D-04 -0.101375D-04 0.235436D-04 14(1) 9(1) 0.855899D-03 0.129169D-02 0.191352D-03 14(1) 10(1) -0.123547D-03 0.371757D-04 -0.791790D-04 14(1) 11(1) -0.533490D-05 -0.339227D-04 -0.785319D-04 14(1) 12(1) 0.961932D-05 -0.196980D-03 0.721736D-04 14(1) 13(1) 0.311808D-04 0.221317D-03 -0.117860D-03 15(1) 1(1) -0.256269D-03 -0.196775D-03 -0.764735D-04 15(1) 2(1) 0.446031D-04 -0.219422D-03 0.364994D-03 15(1) 3(1) 0.171526D-03 -0.179579D-03 0.334912D-03 15(1) 4(1) -0.340729D-03 0.283516D-03 -0.216200D-03 15(1) 5(1) -0.259793D-03 0.133649D-02 -0.356327D-03 15(1) 6(1) -0.148638D-02 -0.568498D-03 0.110456D-03 15(1) 7(1) -0.794455D-04 -0.181335D-03 0.532990D-04 15(1) 8(1) -0.518232D-03 0.848546D-04 -0.138725D-04 15(1) 9(1) 0.302114D-03 0.151200D-04 0.287306D-03 15(1) 10(1) 0.589229D-03 0.418182D-03 0.489720D-03 15(1) 11(1) 0.318336D-03 -0.148388D-03 0.132498D-02 15(1) 12(1) -0.266749D-03 -0.492549D-04 0.219631D-03 15(1) 13(1) -0.431064D-03 -0.156923D-04 0.243023D-03 15(1) 14(1) 0.110307D-01 -0.897102D-02 0.272093D-02 16(1) 1(1) -0.105477D-02 -0.960665D-03 0.282475D-03 16(1) 2(1) -0.483629D-04 0.157746D-03 -0.298841D-04 16(1) 3(1) -0.386981D-04 0.599231D-04 -0.131143D-03 16(1) 4(1) -0.160318D-02 0.439720D-03 -0.961079D-03 16(1) 5(1) 0.938373D-04 -0.311027D-03 0.115535D-03 16(1) 6(1) 0.331047D-03 0.827933D-04 -0.530713D-04 16(1) 7(1) -0.634746D-05 -0.523375D-03 0.410643D-03 16(1) 8(1) 0.150407D-03 -0.505448D-04 0.171625D-04 16(1) 9(1) 0.921295D-03 -0.486709D-03 0.122344D-02 16(1) 10(1) -0.773700D-04 -0.542649D-04 -0.101410D-03 16(1) 11(1) -0.244386D-04 0.148901D-04 -0.277957D-03 16(1) 12(1) 0.326646D-03 0.136230D-04 -0.604198D-04 16(1) 13(1) -0.123553D-03 0.412235D-04 -0.869913D-04 16(1) 14(1) -0.523813D-02 0.744046D-02 -0.448083D-02 16(1) 15(1) 0.824508D-02 -0.645564D-03 0.147804D-01 17(1) 1(1) 0.298837D-04 0.307602D-04 -0.329477D-04 17(1) 2(1) 0.699536D-04 -0.137831D-03 -0.176754D-03 17(1) 3(1) -0.106127D-03 0.234322D-03 0.102409D-03 17(1) 4(1) 0.636777D-04 -0.126872D-04 0.281837D-04 17(1) 5(1) 0.129287D-02 0.285608D-03 -0.110341D-03 17(1) 6(1) 0.684593D-03 -0.157901D-02 0.201997D-04 17(1) 7(1) -0.448803D-04 -0.662721D-04 -0.636848D-04 17(1) 8(1) 0.597048D-03 -0.329495D-03 -0.386612D-03 17(1) 9(1) -0.462157D-04 0.512751D-05 -0.399913D-04 17(1) 10(1) 0.952433D-03 0.408506D-03 0.558652D-03 17(1) 11(1) 0.178473D-02 -0.346633D-04 0.352525D-03 17(1) 12(1) 0.231001D-03 0.780557D-03 -0.123646D-02 17(1) 13(1) 0.379559D-03 0.100261D-02 -0.134536D-02 17(1) 14(1) -0.138938D-01 -0.387984D-02 0.299427D-01 17(1) 15(1) 0.201254D-02 0.154193D-03 0.494741D-03 17(1) 16(1) -0.104833D-01 -0.727548D-02 0.975245D-02 18(1) 1(1) -0.420856D-04 0.369073D-04 0.587033D-04 18(1) 2(1) 0.464984D-04 0.493611D-04 -0.803420D-03 18(1) 3(1) 0.218958D-03 -0.237050D-03 0.108606D-02 18(1) 4(1) -0.176100D-03 -0.594366D-04 0.275443D-04 18(1) 5(1) -0.417277D-04 -0.763449D-04 0.845456D-04 18(1) 6(1) -0.589106D-04 0.251886D-03 0.166998D-03 18(1) 7(1) -0.642603D-03 -0.136537D-02 0.155753D-03 18(1) 8(1) 0.541936D-03 -0.881841D-03 0.686491D-04 18(1) 9(1) -0.165875D-03 0.169724D-03 0.239873D-04 18(1) 10(1) -0.667626D-04 0.434937D-03 -0.967475D-06 18(1) 11(1) -0.950481D-06 -0.104520D-03 0.205136D-05 18(1) 12(1) -0.223420D-03 -0.389502D-04 -0.106150D-02 18(1) 13(1) 0.196322D-03 0.435267D-04 0.479551D-03 18(1) 14(1) -0.171648D-03 -0.272085D-03 0.267879D-03 18(1) 15(1) 0.614945D-04 0.214786D-02 0.149898D-02 18(1) 16(1) 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55(1) 16(1) -0.275166D-03 0.593537D-03 0.371461D-03 55(1) 17(1) 0.807379D-04 -0.355740D-03 -0.800782D-04 55(1) 18(1) -0.230032D-03 0.469977D-03 -0.609722D-03 55(1) 19(1) -0.815452D-04 -0.118953D-03 0.430856D-03 55(1) 20(1) -0.897771D-04 0.210659D-03 0.322876D-03 55(1) 21(1) 0.103996D-02 -0.402328D-03 0.112908D-02 55(1) 22(1) -0.366449D-04 0.131095D-03 -0.470002D-03 55(1) 23(1) 0.665131D-05 -0.658418D-04 0.370618D-03 55(1) 24(1) 0.403534D-03 0.366340D-03 0.479128D-03 55(1) 25(1) 0.835358D-04 -0.566260D-03 -0.928847D-04 55(1) 26(1) -0.370120D-03 0.276266D-04 -0.963692D-03 55(1) 27(1) -0.207173D-03 0.438429D-03 -0.184770D-03 55(1) 28(1) 0.247312D-03 0.192963D-03 -0.139767D-03 55(1) 29(1) -0.564353D-03 -0.215924D-03 0.103492D-03 55(1) 30(1) 0.178076D-03 -0.687508D-05 -0.697152D-03 55(1) 31(1) -0.158173D-03 -0.312285D-03 -0.649692D-03 55(1) 32(1) 0.916573D-04 -0.332483D-03 -0.512322D-03 55(1) 33(1) -0.148922D-03 -0.202488D-03 -0.111110D-03 55(1) 34(1) 0.162015D-02 -0.818284D-03 -0.218314D-03 55(1) 35(1) 0.196097D-02 -0.834817D-03 0.174872D-03 55(1) 36(1) 0.106795D-02 0.816176D-03 -0.963948D-03 55(1) 37(1) 0.396909D-03 -0.130532D-03 -0.358077D-03 55(1) 38(1) -0.127793D-03 0.821390D-05 -0.655035D-03 55(1) 39(1) -0.145277D-02 -0.101525D-02 -0.825159D-03 55(1) 40(1) 0.906459D-03 0.325816D-03 0.577860D-03 55(1) 41(1) 0.133012D-02 0.391658D-03 -0.504685D-03 55(1) 42(1) -0.540277D-03 0.378097D-02 -0.580217D-02 55(1) 43(1) 0.247805D-02 0.183820D-02 0.117300D-03 55(1) 44(1) -0.187638D-02 0.135693D-02 -0.123520D-02 55(1) 45(1) -0.269269D-02 -0.304173D-02 -0.324859D-02 55(1) 46(1) -0.117029D-01 -0.448978D-03 -0.634227D-02 55(1) 47(1) 0.742078D-03 -0.688168D-03 0.139956D-03 55(1) 48(1) -0.164724D-02 -0.432662D-03 -0.126618D-02 55(1) 49(1) -0.733939D-03 0.314746D-03 -0.582962D-03 55(1) 50(1) -0.138074D-02 -0.278177D-03 -0.455058D-03 55(1) 51(1) -0.230085D-03 -0.843597D-04 0.567827D-05 55(1) 52(1) 0.760761D-03 -0.623165D-04 0.462984D-03 55(1) 53(1) 0.143636D-03 0.141823D-03 -0.847019D-04 55(1) 54(1) -0.925841D-03 0.585340D-03 -0.350532D-03 56(1) 1(1) 0.196988D-03 0.830937D-03 0.136676D-02 56(1) 2(1) -0.719241D-03 0.462959D-03 -0.504641D-04 56(1) 3(1) -0.365987D-03 -0.847265D-03 -0.984760D-04 56(1) 4(1) 0.108339D-02 0.829569D-03 -0.134991D-02 56(1) 5(1) 0.549376D-03 0.113918D-03 -0.234032D-03 56(1) 6(1) -0.285145D-03 0.798794D-03 -0.110702D-02 56(1) 7(1) 0.131155D-03 0.196183D-03 -0.118978D-02 56(1) 8(1) 0.438868D-04 -0.368648D-04 -0.355104D-03 56(1) 9(1) 0.108787D-02 0.232405D-02 -0.101983D-02 56(1) 10(1) -0.422404D-03 0.525006D-03 -0.482371D-03 56(1) 11(1) -0.121505D-02 -0.481107D-03 0.702383D-03 56(1) 12(1) 0.268068D-03 0.931068D-03 -0.183492D-03 56(1) 13(1) -0.289267D-02 -0.803513D-03 -0.452110D-02 56(1) 14(1) -0.308819D-03 -0.154135D-03 0.160824D-02 56(1) 15(1) -0.905116D-04 -0.265644D-03 -0.214768D-04 56(1) 16(1) -0.829942D-03 -0.923129D-03 0.809169D-04 56(1) 17(1) 0.330818D-03 -0.344650D-04 -0.672536D-05 56(1) 18(1) -0.221669D-04 -0.834452D-03 0.118240D-03 56(1) 19(1) -0.260588D-03 0.161904D-03 -0.820435D-03 56(1) 20(1) -0.177995D-04 -0.406657D-03 0.362820D-03 56(1) 21(1) -0.107254D-02 -0.262071D-02 0.911970D-04 56(1) 22(1) -0.148302D-04 0.312130D-03 0.853859D-04 56(1) 23(1) 0.219472D-03 -0.803601D-04 0.521326D-04 56(1) 24(1) 0.447006D-04 0.157343D-03 0.491305D-04 56(1) 25(1) -0.316583D-05 0.178402D-03 -0.127227D-03 56(1) 26(1) -0.192751D-03 0.171428D-03 -0.302638D-03 56(1) 27(1) 0.291717D-03 0.594466D-04 -0.360319D-03 56(1) 28(1) 0.233610D-03 0.108202D-02 0.562523D-03 56(1) 29(1) 0.121385D-02 0.904036D-04 -0.221499D-03 56(1) 30(1) 0.509231D-03 -0.352843D-02 -0.532979D-02 56(1) 31(1) -0.145346D-02 -0.784698D-04 -0.134786D-03 56(1) 32(1) 0.100092D-01 0.218987D-02 -0.109929D-03 56(1) 33(1) -0.304073D-04 -0.969511D-05 -0.484080D-03 56(1) 34(1) 0.238859D-02 -0.373274D-03 0.998821D-03 56(1) 35(1) 0.186129D-03 0.131927D-03 -0.810274D-03 56(1) 36(1) -0.183713D-02 -0.638289D-03 0.101588D-03 56(1) 37(1) 0.847901D-03 -0.231405D-03 0.739399D-03 56(1) 38(1) -0.240091D-03 0.257754D-02 0.786725D-03 56(1) 39(1) 0.765655D-03 0.211455D-02 -0.459773D-03 56(1) 40(1) -0.260786D-03 0.782681D-03 -0.378249D-03 56(1) 41(1) -0.461498D-02 -0.324662D-02 0.524617D-02 56(1) 42(1) -0.152143D-01 -0.141268D-01 0.534189D-03 56(1) 43(1) 0.529024D-02 -0.337691D-02 0.121940D-02 56(1) 44(1) -0.207249D-01 -0.165347D-01 -0.339661D-02 56(1) 45(1) 0.340885D-02 0.124878D-02 0.278470D-02 56(1) 46(1) -0.313607D-03 0.203808D-02 0.216268D-02 56(1) 47(1) 0.104225D-02 0.115202D-02 0.105913D-02 56(1) 48(1) 0.630290D-03 0.394817D-04 0.174338D-02 56(1) 49(1) 0.329998D-03 0.863007D-03 0.920261D-03 56(1) 50(1) -0.147545D-03 0.247484D-02 0.248043D-02 56(1) 51(1) -0.548371D-03 0.963782D-03 0.112297D-02 56(1) 52(1) -0.299801D-02 0.104830D-02 -0.196910D-02 56(1) 53(1) -0.433416D-03 -0.656385D-04 -0.325895D-03 56(1) 54(1) 0.273945D-03 -0.430081D-03 0.573892D-03 56(1) 55(1) -0.328648D-04 -0.108340D-02 0.333188D-03 57(1) 1(1) -0.672298D-03 0.927304D-03 0.714140D-03 57(1) 2(1) 0.739339D-03 -0.426960D-03 -0.216491D-03 57(1) 3(1) 0.472852D-03 0.733331D-03 0.397016D-05 57(1) 4(1) 0.481353D-03 0.156725D-03 -0.522016D-03 57(1) 5(1) -0.104516D-02 -0.215439D-03 0.347232D-03 57(1) 6(1) 0.429044D-03 -0.122446D-02 0.113482D-02 57(1) 7(1) 0.856485D-03 0.884278D-03 -0.980028D-03 57(1) 8(1) -0.274554D-02 0.109275D-02 -0.798513D-02 57(1) 9(1) 0.406579D-03 -0.164607D-03 0.227506D-03 57(1) 10(1) 0.967172D-03 0.570125D-03 -0.115976D-02 57(1) 11(1) 0.708116D-03 0.128481D-03 0.113455D-03 57(1) 12(1) -0.166983D-04 0.385103D-02 -0.335192D-03 57(1) 13(1) -0.506840D-03 0.280241D-02 0.105852D-04 57(1) 14(1) -0.367916D-03 0.159769D-03 0.859361D-03 57(1) 15(1) -0.135863D-03 -0.142194D-03 0.219222D-03 57(1) 16(1) -0.112385D-03 -0.539399D-03 -0.163367D-03 57(1) 17(1) -0.326946D-03 0.163134D-04 -0.477164D-04 57(1) 18(1) -0.177380D-03 0.127613D-04 -0.598161D-04 57(1) 19(1) 0.241751D-03 -0.304591D-03 0.221092D-03 57(1) 20(1) 0.447473D-03 0.340017D-04 -0.246961D-03 57(1) 21(1) -0.115437D-03 -0.134136D-02 0.423430D-03 57(1) 22(1) -0.171552D-03 0.457754D-04 -0.266777D-03 57(1) 23(1) -0.408414D-03 -0.766034D-04 -0.133034D-03 57(1) 24(1) 0.351223D-03 0.981534D-04 0.883397D-04 57(1) 25(1) 0.190104D-03 -0.646506D-03 0.104510D-03 57(1) 26(1) -0.145366D-03 -0.513869D-03 0.377342D-03 57(1) 27(1) 0.569925D-03 -0.298032D-03 -0.114674D-03 57(1) 28(1) 0.663490D-03 0.209081D-03 0.291739D-03 57(1) 29(1) -0.669991D-03 0.544558D-03 0.121017D-04 57(1) 30(1) 0.563956D-03 -0.919100D-03 0.976371D-03 57(1) 31(1) 0.932522D-03 -0.256020D-03 0.559329D-03 57(1) 32(1) -0.504546D-03 -0.320938D-03 -0.489420D-04 57(1) 33(1) 0.155150D-03 -0.647249D-03 0.697305D-03 57(1) 34(1) 0.718505D-03 0.181338D-03 0.904798D-03 57(1) 35(1) -0.131376D-01 0.666482D-02 0.198474D-03 57(1) 36(1) -0.902417D-03 0.275135D-03 0.321726D-04 57(1) 37(1) -0.133092D-03 0.744187D-04 -0.112889D-02 57(1) 38(1) -0.140203D-03 0.515645D-03 0.818679D-03 57(1) 39(1) 0.592028D-03 -0.648991D-03 0.106456D-02 57(1) 40(1) 0.638317D-03 0.144402D-03 0.192030D-03 57(1) 41(1) 0.158686D-02 -0.256621D-02 0.878400D-02 57(1) 42(1) -0.526551D-02 -0.333031D-02 -0.213673D-02 57(1) 43(1) -0.295271D-03 -0.226990D-03 -0.142187D-02 57(1) 44(1) 0.714142D-02 0.845686D-03 0.710005D-03 57(1) 45(1) -0.148477D-01 0.204689D-01 0.188713D-01 57(1) 46(1) -0.102086D-03 0.347196D-02 0.377765D-02 57(1) 47(1) 0.594318D-03 -0.409981D-03 -0.916215D-05 57(1) 48(1) 0.239159D-02 -0.127320D-02 -0.623848D-02 57(1) 49(1) -0.113391D-02 0.135386D-02 0.101145D-02 57(1) 50(1) 0.338183D-03 -0.469094D-02 -0.429505D-02 57(1) 51(1) 0.204875D-03 0.211710D-03 -0.134520D-03 57(1) 52(1) 0.292071D-02 -0.389916D-03 0.164210D-02 57(1) 53(1) 0.788337D-05 -0.330563D-03 0.396485D-03 57(1) 54(1) 0.547649D-03 -0.397374D-03 0.217397D-03 57(1) 55(1) 0.329968D-03 -0.372535D-03 0.363988D-03 57(1) 56(1) 0.135442D-03 0.317354D-04 0.302131D-03 ## AFTER VARIATIONAL CORRECTION Electric dipole : Fundamental Bands ------------------------------------------------------------------------ Mode(n) X Y Z 1(1) -0.275835D-02 0.249428D-01 -0.549724D-02 2(1) 0.116164D-01 0.154110D-01 -0.143272D-01 3(1) -0.257110D-01 0.881761D-02 -0.284294D-01 4(1) -0.184195D-01 -0.992700D-02 -0.999497D-02 5(1) 0.220904D-01 -0.179316D-01 -0.122299D-01 6(1) 0.209501D-01 0.251239D-01 -0.520989D-02 7(1) 0.145968D-01 -0.125530D-01 0.634076D-03 8(1) 0.152355D-01 0.370412D-02 -0.706139D-02 9(1) 0.184996D-01 -0.311669D-02 -0.111922D-01 10(1) 0.165058D-01 -0.408712D-02 0.610791D-02 11(1) 0.180377D-01 -0.813518D-02 -0.164449D-01 12(1) 0.148185D-01 -0.793373D-02 -0.129023D-01 13(1) -0.437890D-02 -0.932256D-02 -0.559387D-02 14(1) -0.167326D-03 0.258325D-02 0.704396D-03 15(1) 0.617034D-02 0.437207D-02 0.750522D-02 16(1) 0.497323D-03 0.930698D-02 -0.773875D-02 17(1) 0.193744D-02 -0.377431D-02 0.129517D-01 18(1) 0.543795D-02 -0.682448D-02 0.805930D-02 19(1) -0.833663D-02 -0.387360D-03 -0.537952D-02 20(1) -0.145030D-02 0.166876D-01 0.693801D-02 21(1) 0.937300D-03 0.208668D-02 0.486090D-02 22(1) -0.617833D-02 -0.479602D-04 -0.864009D-03 23(1) 0.119053D-02 -0.746061D-02 -0.121213D-02 24(1) -0.127205D-01 -0.807060D-02 -0.187811D-02 25(1) 0.174565D-01 0.228817D-02 -0.294742D-02 26(1) -0.345512D-02 0.748788D-02 -0.744772D-02 27(1) -0.367099D-02 -0.524326D-02 -0.666230D-03 28(1) -0.558899D-03 -0.382351D-02 0.546696D-03 29(1) -0.193082D-02 0.528835D-02 0.642959D-02 30(1) 0.387008D-01 0.933818D-02 -0.934025D-03 31(1) -0.242616D-02 0.138568D-01 -0.164085D-01 32(1) -0.326501D-01 0.160020D-01 0.301988D-02 33(1) 0.358297D-01 0.627722D-02 0.223557D-02 34(1) 0.176304D-01 0.792389D-02 0.111499D-02 35(1) 0.710586D-02 -0.976685D-02 0.132553D-02 36(1) 0.288821D-02 0.231009D-02 0.647050D-02 37(1) 0.152077D-02 -0.620581D-02 -0.246886D-02 38(1) 0.293290D-02 0.465095D-01 -0.296342D-01 39(1) 0.993760D-02 0.310164D-01 -0.772587D-01 40(1) -0.409014D-02 -0.128940D-02 -0.256956D-02 41(1) -0.533355D-01 -0.440305D-01 -0.919668D-02 42(1) 0.235059D-01 -0.311073D-01 -0.277725D-02 43(1) -0.347959D-01 -0.922817D-02 -0.160483D-01 44(1) 0.291279D-01 -0.155053D-01 -0.135701D-01 45(1) -0.379986D-02 -0.163124D-01 -0.204069D-01 46(1) -0.157656D-01 -0.465105D-02 -0.382107D-02 47(1) -0.429703D-02 -0.143400D-02 -0.149965D-01 48(1) 0.500823D-01 -0.798287D-02 0.365986D-02 49(1) 0.568123D-02 -0.265136D-01 -0.241158D-01 50(1) 0.474845D-02 -0.116319D-01 -0.111873D-01 51(1) 0.254246D-01 0.768285D-02 0.122893D-01 52(1) -0.292475D-01 0.653354D-02 -0.154088D-01 53(1) 0.118426D-01 -0.225665D-01 -0.127915D-01 54(1) 0.178220D-01 0.540797D-03 0.969799D-02 55(1) 0.817804D-02 -0.302493D-02 0.277877D-02 56(1) -0.102438D-01 -0.134537D-02 -0.704220D-02 57(1) -0.334965D-02 0.626641D-02 0.573212D-03 Electric dipole : Overtones ------------------------------------------------------------------------ Mode(n) X Y Z 1(2) 0.530702D-04 -0.103659D-02 0.129974D-02 2(2) -0.611655D-03 0.106987D-02 0.188116D-02 3(2) -0.382330D-03 -0.144517D-02 -0.155651D-02 4(2) -0.198305D-02 0.106669D-02 0.606354D-03 5(2) 0.254576D-03 0.190392D-03 0.191421D-03 6(2) 0.216103D-02 0.498396D-03 -0.297102D-03 7(2) -0.110141D-03 0.224893D-03 -0.185804D-02 8(2) 0.118148D-02 -0.179754D-02 0.398381D-04 9(2) -0.181353D-03 0.171582D-03 -0.157404D-03 10(2) 0.942883D-03 -0.574139D-03 0.563881D-03 11(2) 0.184332D-02 0.113870D-02 0.828203D-03 12(2) 0.267866D-04 0.540170D-03 0.475026D-03 13(2) 0.254380D-03 -0.839105D-03 -0.285782D-03 14(2) 0.127693D-01 0.701825D-04 0.105292D-01 15(2) -0.105137D-01 0.198374D-03 0.282226D-02 16(2) -0.889962D-02 -0.508580D-02 0.922800D-02 17(2) -0.151454D-01 -0.181502D-01 0.313926D-02 18(2) -0.566970D-03 0.155531D-02 0.250371D-02 19(2) 0.767812D-03 0.125530D-02 0.431745D-02 20(2) 0.125683D-02 -0.414070D-02 -0.561093D-03 21(2) 0.604230D-02 -0.232231D-02 -0.308091D-02 22(2) 0.117099D-02 0.689077D-04 0.274915D-03 23(2) -0.249571D-02 -0.865038D-03 0.212081D-03 24(2) -0.417419D-03 -0.295676D-03 0.850624D-04 25(2) -0.871982D-03 -0.161031D-03 0.352444D-04 26(2) 0.962396D-04 -0.206265D-03 0.627296D-04 27(2) 0.668901D-03 -0.609398D-03 -0.415052D-03 28(2) -0.115629D-02 -0.295389D-03 0.107777D-03 29(2) 0.467724D-03 -0.777003D-04 0.581566D-04 30(2) 0.131462D-02 0.221838D-03 0.595287D-04 31(2) 0.106703D-02 0.150293D-03 0.442611D-05 32(2) -0.496958D-03 0.114852D-03 0.277179D-03 33(2) 0.193108D-03 0.210938D-03 0.644128D-04 34(2) -0.865978D-03 -0.801205D-03 -0.802805D-03 35(2) -0.321652D-03 0.613529D-03 -0.121228D-02 36(2) -0.523050D-05 0.212647D-04 -0.194193D-04 37(2) 0.567093D-03 -0.273349D-04 0.256362D-04 38(2) 0.109812D-02 0.265282D-03 -0.331281D-03 39(2) 0.839867D-03 0.136944D-02 -0.906414D-03 40(2) 0.489617D-03 -0.310406D-04 -0.289781D-03 41(2) 0.124667D-02 0.144848D-02 -0.144275D-02 42(2) -0.435151D-02 0.475926D-02 0.307796D-02 43(2) 0.196366D-02 -0.296192D-02 0.325295D-02 44(2) -0.231901D-02 0.710176D-03 0.139346D-02 45(2) -0.200350D-02 -0.244063D-02 0.848312D-03 46(2) -0.188588D-02 -0.207218D-02 -0.630423D-03 47(2) -0.121354D-02 -0.170997D-02 0.343532D-03 48(2) -0.956205D-03 -0.280703D-02 0.157512D-02 49(2) 0.121777D-02 -0.185739D-02 -0.220694D-02 50(2) 0.668729D-03 -0.614099D-04 -0.490664D-03 51(2) 0.290412D-02 -0.115043D-03 0.307928D-03 52(2) -0.102896D-03 0.528857D-03 0.135633D-03 53(2) -0.810121D-03 0.787336D-03 -0.402350D-03 54(2) -0.773740D-03 -0.196206D-03 -0.842708D-03 55(2) -0.231708D-03 0.156524D-02 0.395435D-03 56(2) 0.176190D-03 0.861728D-03 0.207544D-03 57(2) 0.175540D-03 -0.469535D-03 -0.717418D-03 Electric dipole : Combination Bands ------------------------------------------------------------------------ Mode(n) Mode(n) X Y Z 2(1) 1(1) 0.286244D-04 0.865674D-04 -0.248029D-04 3(1) 1(1) 0.120617D-04 -0.626025D-04 -0.129386D-03 3(1) 2(1) 0.103566D-03 -0.299142D-03 -0.454230D-03 4(1) 1(1) -0.129989D-02 -0.780887D-03 -0.467123D-03 4(1) 2(1) 0.336916D-04 0.427299D-04 -0.955844D-04 4(1) 3(1) -0.266331D-06 0.144180D-03 0.128204D-03 5(1) 1(1) -0.265217D-04 0.739726D-05 0.510262D-04 5(1) 2(1) -0.388147D-03 0.166382D-04 0.433287D-03 5(1) 3(1) -0.424164D-03 -0.302437D-03 -0.603208D-03 5(1) 4(1) 0.612660D-04 -0.235626D-04 -0.947322D-06 6(1) 1(1) 0.292094D-05 -0.365763D-04 0.244734D-04 6(1) 2(1) 0.169220D-03 0.576513D-04 0.135588D-03 6(1) 3(1) -0.305245D-03 -0.357106D-04 0.540875D-04 6(1) 4(1) 0.245014D-04 0.131727D-04 0.164513D-04 6(1) 5(1) 0.643941D-04 -0.650743D-03 -0.165165D-02 7(1) 1(1) 0.266546D-04 0.406278D-04 0.979031D-03 7(1) 2(1) -0.545187D-05 -0.267735D-04 0.111048D-04 7(1) 3(1) 0.488272D-04 0.613133D-06 -0.335191D-04 7(1) 4(1) 0.372216D-04 -0.703508D-03 -0.311729D-03 7(1) 5(1) -0.129382D-03 -0.382894D-04 -0.754345D-05 7(1) 6(1) 0.608325D-04 0.106954D-03 0.586485D-04 8(1) 1(1) 0.244049D-05 -0.300315D-05 0.180329D-05 8(1) 2(1) 0.265791D-04 -0.515915D-04 0.626987D-04 8(1) 3(1) 0.452491D-03 -0.101691D-02 0.110530D-02 8(1) 4(1) -0.222707D-04 0.252779D-04 -0.452682D-04 8(1) 5(1) 0.911589D-03 -0.348315D-03 0.450051D-04 8(1) 6(1) 0.930430D-03 -0.699976D-04 -0.224873D-03 8(1) 7(1) 0.328086D-04 -0.523677D-04 0.591123D-05 9(1) 1(1) 0.197938D-03 -0.564620D-03 0.217480D-03 9(1) 2(1) 0.694225D-04 -0.394373D-05 -0.115407D-03 9(1) 3(1) -0.328730D-04 0.758719D-04 -0.283496D-04 9(1) 4(1) 0.110271D-02 0.152115D-03 0.820053D-03 9(1) 5(1) -0.571150D-04 -0.967814D-04 -0.589751D-04 9(1) 6(1) 0.478169D-04 0.688537D-04 0.221710D-04 9(1) 7(1) -0.317142D-03 -0.508840D-03 0.138826D-03 9(1) 8(1) -0.163898D-05 0.108556D-03 -0.105988D-04 10(1) 1(1) 0.201395D-04 -0.322625D-04 -0.226213D-04 10(1) 2(1) -0.219285D-03 0.632115D-03 -0.101369D-02 10(1) 3(1) -0.352510D-04 -0.587236D-04 0.258251D-03 10(1) 4(1) 0.734539D-04 0.163457D-04 0.808285D-04 10(1) 5(1) 0.936708D-03 0.811406D-03 -0.264095D-03 10(1) 6(1) -0.315522D-03 -0.993352D-03 0.993424D-06 10(1) 7(1) -0.156277D-03 -0.274866D-03 -0.151236D-03 10(1) 8(1) 0.137299D-03 -0.675855D-04 -0.118973D-03 10(1) 9(1) -0.316774D-04 0.124241D-04 0.212745D-04 11(1) 1(1) -0.153043D-04 0.109603D-04 -0.274533D-04 11(1) 2(1) 0.228321D-03 -0.618539D-03 -0.193265D-03 11(1) 3(1) -0.120719D-03 0.250174D-03 0.255185D-03 11(1) 4(1) -0.455559D-04 0.128601D-04 -0.272754D-04 11(1) 5(1) 0.847586D-03 0.377767D-03 -0.504461D-03 11(1) 6(1) 0.794423D-03 -0.135007D-02 0.674483D-03 11(1) 7(1) 0.228156D-04 0.651551D-04 0.126728D-04 11(1) 8(1) 0.414678D-03 -0.683487D-04 -0.273763D-03 11(1) 9(1) 0.130093D-04 -0.510650D-04 0.140305D-05 11(1) 10(1) 0.987449D-03 -0.649544D-03 0.691239D-03 12(1) 1(1) 0.210809D-03 0.735952D-04 0.102392D-03 12(1) 2(1) -0.943703D-04 0.481824D-04 0.175349D-03 12(1) 3(1) 0.606419D-04 0.335456D-03 0.430323D-03 12(1) 4(1) 0.371104D-03 -0.230631D-03 0.271499D-03 12(1) 5(1) 0.383945D-03 -0.352072D-03 0.101245D-02 12(1) 6(1) -0.368541D-03 -0.471466D-03 0.256641D-03 12(1) 7(1) -0.849135D-03 -0.136855D-02 0.181571D-03 12(1) 8(1) 0.339871D-04 -0.973733D-04 -0.178790D-03 12(1) 9(1) -0.329153D-03 0.221088D-03 -0.327475D-03 12(1) 10(1) 0.869262D-04 -0.179368D-05 -0.162147D-03 12(1) 11(1) 0.840039D-04 0.611979D-03 -0.632220D-03 13(1) 1(1) -0.173520D-03 -0.102339D-03 -0.827594D-05 13(1) 2(1) -0.115838D-03 0.263616D-03 0.101428D-03 13(1) 3(1) 0.230497D-04 0.319762D-03 0.186114D-03 13(1) 4(1) -0.274591D-03 0.162853D-03 -0.218282D-03 13(1) 5(1) 0.408307D-03 -0.373452D-03 0.112277D-02 13(1) 6(1) -0.515099D-03 -0.553525D-03 0.172807D-03 13(1) 7(1) 0.710365D-03 0.129361D-02 -0.330112D-03 13(1) 8(1) 0.164126D-04 -0.269413D-04 -0.109363D-03 13(1) 9(1) 0.252959D-03 -0.199839D-03 0.294454D-03 13(1) 10(1) 0.138761D-03 0.479231D-03 -0.166525D-03 13(1) 11(1) 0.972971D-04 0.587300D-03 -0.720842D-03 13(1) 12(1) 0.311692D-03 0.336378D-03 0.276431D-03 14(1) 1(1) -0.405035D-03 0.277565D-03 -0.152048D-02 14(1) 2(1) -0.329626D-05 0.964121D-04 0.780271D-04 14(1) 3(1) 0.230475D-04 0.388964D-04 0.827542D-05 14(1) 4(1) 0.226598D-03 0.142818D-02 0.407787D-05 14(1) 5(1) 0.105546D-04 -0.124640D-03 0.906241D-05 14(1) 6(1) 0.112611D-03 0.722501D-04 -0.908538D-05 14(1) 7(1) -0.116764D-03 -0.219702D-03 -0.613739D-03 14(1) 8(1) 0.582399D-04 -0.101375D-04 0.235436D-04 14(1) 9(1) 0.855899D-03 0.129169D-02 0.191352D-03 14(1) 10(1) -0.123547D-03 0.371757D-04 -0.791790D-04 14(1) 11(1) -0.533490D-05 -0.339227D-04 -0.785319D-04 14(1) 12(1) 0.961932D-05 -0.196980D-03 0.721736D-04 14(1) 13(1) 0.311808D-04 0.221317D-03 -0.117860D-03 15(1) 1(1) -0.256269D-03 -0.196775D-03 -0.764735D-04 15(1) 2(1) 0.446031D-04 -0.219422D-03 0.364994D-03 15(1) 3(1) 0.171526D-03 -0.179579D-03 0.334912D-03 15(1) 4(1) -0.340729D-03 0.283516D-03 -0.216200D-03 15(1) 5(1) -0.259793D-03 0.133649D-02 -0.356327D-03 15(1) 6(1) -0.148638D-02 -0.568498D-03 0.110456D-03 15(1) 7(1) -0.794455D-04 -0.181335D-03 0.532990D-04 15(1) 8(1) -0.518232D-03 0.848546D-04 -0.138725D-04 15(1) 9(1) 0.302114D-03 0.151200D-04 0.287306D-03 15(1) 10(1) 0.589229D-03 0.418182D-03 0.489720D-03 15(1) 11(1) 0.318336D-03 -0.148388D-03 0.132498D-02 15(1) 12(1) -0.266749D-03 -0.492549D-04 0.219631D-03 15(1) 13(1) -0.431064D-03 -0.156923D-04 0.243023D-03 15(1) 14(1) 0.124795D-01 -0.896417D-02 0.275628D-02 16(1) 1(1) -0.105477D-02 -0.960665D-03 0.282475D-03 16(1) 2(1) -0.483629D-04 0.157746D-03 -0.298841D-04 16(1) 3(1) -0.386981D-04 0.599231D-04 -0.131143D-03 16(1) 4(1) -0.160318D-02 0.439720D-03 -0.961079D-03 16(1) 5(1) 0.938373D-04 -0.311027D-03 0.115535D-03 16(1) 6(1) 0.331047D-03 0.827933D-04 -0.530713D-04 16(1) 7(1) -0.634746D-05 -0.523375D-03 0.410643D-03 16(1) 8(1) 0.150407D-03 -0.505448D-04 0.171625D-04 16(1) 9(1) 0.921295D-03 -0.486709D-03 0.122344D-02 16(1) 10(1) -0.773700D-04 -0.542649D-04 -0.101410D-03 16(1) 11(1) -0.244386D-04 0.148901D-04 -0.277957D-03 16(1) 12(1) 0.326646D-03 0.136230D-04 -0.604198D-04 16(1) 13(1) -0.123553D-03 0.412235D-04 -0.869913D-04 16(1) 14(1) -0.534910D-02 0.745765D-02 -0.455852D-02 16(1) 15(1) 0.731986D-02 -0.382228D-02 0.141905D-01 17(1) 1(1) 0.298837D-04 0.307602D-04 -0.329477D-04 17(1) 2(1) 0.699536D-04 -0.137831D-03 -0.176754D-03 17(1) 3(1) -0.106127D-03 0.234322D-03 0.102409D-03 17(1) 4(1) 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-0.564994D-03 54(1) 42(1) -0.107566D-02 -0.332956D-02 0.455338D-02 54(1) 43(1) 0.239646D-03 0.407475D-02 -0.556905D-02 54(1) 44(1) -0.232607D-02 -0.561180D-02 0.135624D-02 54(1) 45(1) 0.418223D-02 0.312323D-02 -0.624064D-03 54(1) 46(1) -0.327769D-02 -0.549050D-02 -0.388175D-03 54(1) 47(1) 0.675456D-03 -0.442532D-03 -0.119787D-02 54(1) 48(1) 0.934281D-03 -0.512126D-03 -0.147242D-02 54(1) 49(1) 0.704087D-04 0.338070D-03 -0.327947D-03 54(1) 50(1) 0.547493D-03 -0.530219D-03 -0.170275D-03 54(1) 51(1) 0.294470D-02 0.218913D-04 -0.380908D-03 54(1) 52(1) 0.698048D-03 -0.196099D-03 0.932958D-03 54(1) 53(1) -0.143241D-03 0.118167D-03 -0.142954D-03 55(1) 1(1) -0.954494D-04 -0.180527D-03 -0.713080D-03 55(1) 2(1) -0.834439D-04 0.320627D-03 0.265788D-04 55(1) 3(1) -0.516761D-03 0.762890D-03 0.292820D-03 55(1) 4(1) 0.841891D-03 -0.102694D-02 -0.871196D-04 55(1) 5(1) -0.438412D-03 -0.111141D-03 -0.881390D-03 55(1) 6(1) 0.292528D-03 -0.234327D-03 0.686934D-05 55(1) 7(1) 0.596252D-03 0.825927D-03 0.440383D-03 55(1) 8(1) 0.106801D-03 0.133386D-03 0.121386D-03 55(1) 9(1) 0.338172D-03 -0.397140D-03 0.709726D-03 55(1) 10(1) 0.433206D-03 0.653920D-03 0.214732D-03 55(1) 11(1) -0.130749D-03 0.431421D-03 0.175976D-03 55(1) 12(1) 0.606724D-03 -0.184927D-03 0.712770D-03 55(1) 13(1) -0.650883D-03 0.353740D-03 -0.662422D-03 55(1) 14(1) 0.655979D-05 0.377704D-04 -0.431367D-03 55(1) 15(1) -0.601335D-04 0.146978D-03 -0.357853D-05 55(1) 16(1) -0.275166D-03 0.593537D-03 0.371461D-03 55(1) 17(1) 0.807379D-04 -0.355740D-03 -0.800782D-04 55(1) 18(1) -0.230032D-03 0.469977D-03 -0.609722D-03 55(1) 19(1) -0.815452D-04 -0.118953D-03 0.430856D-03 55(1) 20(1) -0.897771D-04 0.210659D-03 0.322876D-03 55(1) 21(1) 0.103996D-02 -0.402328D-03 0.112908D-02 55(1) 22(1) -0.366449D-04 0.131095D-03 -0.470002D-03 55(1) 23(1) 0.665131D-05 -0.658418D-04 0.370618D-03 55(1) 24(1) 0.403534D-03 0.366340D-03 0.479128D-03 55(1) 25(1) 0.835358D-04 -0.566260D-03 -0.928847D-04 55(1) 26(1) -0.370120D-03 0.276266D-04 -0.963692D-03 55(1) 27(1) -0.207173D-03 0.438429D-03 -0.184770D-03 55(1) 28(1) 0.247312D-03 0.192963D-03 -0.139767D-03 55(1) 29(1) -0.564353D-03 -0.215924D-03 0.103492D-03 55(1) 30(1) 0.178076D-03 -0.687508D-05 -0.697152D-03 55(1) 31(1) -0.158173D-03 -0.312285D-03 -0.649692D-03 55(1) 32(1) 0.916573D-04 -0.332483D-03 -0.512322D-03 55(1) 33(1) -0.148922D-03 -0.202488D-03 -0.111110D-03 55(1) 34(1) 0.162015D-02 -0.818284D-03 -0.218314D-03 55(1) 35(1) 0.196097D-02 -0.834817D-03 0.174872D-03 55(1) 36(1) 0.106795D-02 0.816176D-03 -0.963948D-03 55(1) 37(1) 0.396909D-03 -0.130532D-03 -0.358077D-03 55(1) 38(1) -0.127793D-03 0.821390D-05 -0.655035D-03 55(1) 39(1) -0.145277D-02 -0.101525D-02 -0.825159D-03 55(1) 40(1) 0.906459D-03 0.325816D-03 0.577860D-03 55(1) 41(1) 0.133012D-02 0.391658D-03 -0.504685D-03 55(1) 42(1) -0.540277D-03 0.378097D-02 -0.580217D-02 55(1) 43(1) 0.247805D-02 0.183820D-02 0.117300D-03 55(1) 44(1) -0.187638D-02 0.135693D-02 -0.123520D-02 55(1) 45(1) -0.269269D-02 -0.304173D-02 -0.324859D-02 55(1) 46(1) -0.918813D-03 -0.588302D-02 -0.155977D-01 55(1) 47(1) 0.742078D-03 -0.688168D-03 0.139956D-03 55(1) 48(1) -0.164724D-02 -0.432662D-03 -0.126618D-02 55(1) 49(1) -0.733939D-03 0.314746D-03 -0.582962D-03 55(1) 50(1) -0.138074D-02 -0.278177D-03 -0.455058D-03 55(1) 51(1) -0.230085D-03 -0.843597D-04 0.567827D-05 55(1) 52(1) 0.760761D-03 -0.623165D-04 0.462984D-03 55(1) 53(1) 0.143636D-03 0.141823D-03 -0.847019D-04 55(1) 54(1) -0.925841D-03 0.585340D-03 -0.350532D-03 56(1) 1(1) 0.196988D-03 0.830937D-03 0.136676D-02 56(1) 2(1) -0.719241D-03 0.462959D-03 -0.504641D-04 56(1) 3(1) -0.365987D-03 -0.847265D-03 -0.984760D-04 56(1) 4(1) 0.108339D-02 0.829569D-03 -0.134991D-02 56(1) 5(1) 0.549376D-03 0.113918D-03 -0.234032D-03 56(1) 6(1) -0.285145D-03 0.798794D-03 -0.110702D-02 56(1) 7(1) 0.131155D-03 0.196183D-03 -0.118978D-02 56(1) 8(1) 0.438868D-04 -0.368648D-04 -0.355104D-03 56(1) 9(1) 0.108787D-02 0.232405D-02 -0.101983D-02 56(1) 10(1) -0.422404D-03 0.525006D-03 -0.482371D-03 56(1) 11(1) -0.121505D-02 -0.481107D-03 0.702383D-03 56(1) 12(1) 0.118772D-02 0.304319D-02 -0.251870D-02 56(1) 13(1) -0.289267D-02 -0.803513D-03 -0.452110D-02 56(1) 14(1) -0.308819D-03 -0.154135D-03 0.160824D-02 56(1) 15(1) -0.905116D-04 -0.265644D-03 -0.214768D-04 56(1) 16(1) -0.829942D-03 -0.923129D-03 0.809169D-04 56(1) 17(1) 0.330818D-03 -0.344650D-04 -0.672536D-05 56(1) 18(1) -0.221669D-04 -0.834452D-03 0.118240D-03 56(1) 19(1) -0.260588D-03 0.161904D-03 -0.820435D-03 56(1) 20(1) -0.177995D-04 -0.406657D-03 0.362820D-03 56(1) 21(1) -0.107254D-02 -0.262071D-02 0.911970D-04 56(1) 22(1) -0.148302D-04 0.312130D-03 0.853859D-04 56(1) 23(1) 0.219472D-03 -0.803601D-04 0.521326D-04 56(1) 24(1) 0.447006D-04 0.157343D-03 0.491305D-04 56(1) 25(1) -0.316583D-05 0.178402D-03 -0.127227D-03 56(1) 26(1) -0.192751D-03 0.171428D-03 -0.302638D-03 56(1) 27(1) 0.291717D-03 0.594466D-04 -0.360319D-03 56(1) 28(1) 0.233610D-03 0.108202D-02 0.562523D-03 56(1) 29(1) 0.121385D-02 0.904036D-04 -0.221499D-03 56(1) 30(1) 0.509231D-03 -0.352843D-02 -0.532979D-02 56(1) 31(1) -0.145346D-02 -0.784698D-04 -0.134786D-03 56(1) 32(1) 0.100092D-01 0.218987D-02 -0.109929D-03 56(1) 33(1) -0.304073D-04 -0.969511D-05 -0.484080D-03 56(1) 34(1) 0.238859D-02 -0.373274D-03 0.998821D-03 56(1) 35(1) 0.186129D-03 0.131927D-03 -0.810274D-03 56(1) 36(1) -0.183713D-02 -0.638289D-03 0.101588D-03 56(1) 37(1) 0.847901D-03 -0.231405D-03 0.739399D-03 56(1) 38(1) -0.240091D-03 0.257754D-02 0.786725D-03 56(1) 39(1) 0.765655D-03 0.211455D-02 -0.459773D-03 56(1) 40(1) -0.260786D-03 0.782681D-03 -0.378249D-03 56(1) 41(1) -0.461498D-02 -0.324662D-02 0.524617D-02 56(1) 42(1) -0.152143D-01 -0.141268D-01 0.534189D-03 56(1) 43(1) 0.219389D-01 0.100557D-01 0.407262D-02 56(1) 44(1) -0.207249D-01 -0.165347D-01 -0.339661D-02 56(1) 45(1) 0.340885D-02 0.124878D-02 0.278470D-02 56(1) 46(1) -0.313607D-03 0.203808D-02 0.216268D-02 56(1) 47(1) 0.104225D-02 0.115202D-02 0.105913D-02 56(1) 48(1) 0.630290D-03 0.394817D-04 0.174338D-02 56(1) 49(1) 0.329998D-03 0.863007D-03 0.920261D-03 56(1) 50(1) -0.147545D-03 0.247484D-02 0.248043D-02 56(1) 51(1) -0.548371D-03 0.963782D-03 0.112297D-02 56(1) 52(1) -0.299801D-02 0.104830D-02 -0.196910D-02 56(1) 53(1) -0.433416D-03 -0.656385D-04 -0.325895D-03 56(1) 54(1) 0.273945D-03 -0.430081D-03 0.573892D-03 56(1) 55(1) -0.328648D-04 -0.108340D-02 0.333188D-03 57(1) 1(1) -0.672298D-03 0.927304D-03 0.714140D-03 57(1) 2(1) 0.739339D-03 -0.426960D-03 -0.216491D-03 57(1) 3(1) 0.472852D-03 0.733331D-03 0.397016D-05 57(1) 4(1) 0.481353D-03 0.156725D-03 -0.522016D-03 57(1) 5(1) -0.104516D-02 -0.215439D-03 0.347232D-03 57(1) 6(1) 0.429044D-03 -0.122446D-02 0.113482D-02 57(1) 7(1) 0.856485D-03 0.884278D-03 -0.980028D-03 57(1) 8(1) -0.274554D-02 0.109275D-02 -0.798513D-02 57(1) 9(1) 0.406579D-03 -0.164607D-03 0.227506D-03 57(1) 10(1) 0.967172D-03 0.570125D-03 -0.115976D-02 57(1) 11(1) 0.708116D-03 0.128481D-03 0.113455D-03 57(1) 12(1) -0.166983D-04 0.385103D-02 -0.335192D-03 57(1) 13(1) -0.506840D-03 0.280241D-02 0.105852D-04 57(1) 14(1) -0.367916D-03 0.159769D-03 0.859361D-03 57(1) 15(1) -0.135863D-03 -0.142194D-03 0.219222D-03 57(1) 16(1) -0.112385D-03 -0.539399D-03 -0.163367D-03 57(1) 17(1) -0.326946D-03 0.163134D-04 -0.477164D-04 57(1) 18(1) -0.177380D-03 0.127613D-04 -0.598161D-04 57(1) 19(1) 0.241751D-03 -0.304591D-03 0.221092D-03 57(1) 20(1) 0.199238D-03 -0.378646D-02 0.279858D-02 57(1) 21(1) -0.115437D-03 -0.134136D-02 0.423430D-03 57(1) 22(1) -0.171552D-03 0.457754D-04 -0.266777D-03 57(1) 23(1) -0.408414D-03 -0.766034D-04 -0.133034D-03 57(1) 24(1) 0.351223D-03 0.981534D-04 0.883397D-04 57(1) 25(1) 0.190104D-03 -0.646506D-03 0.104510D-03 57(1) 26(1) -0.145366D-03 -0.513869D-03 0.377342D-03 57(1) 27(1) 0.569925D-03 -0.298032D-03 -0.114674D-03 57(1) 28(1) 0.663490D-03 0.209081D-03 0.291739D-03 57(1) 29(1) -0.669991D-03 0.544558D-03 0.121017D-04 57(1) 30(1) 0.563956D-03 -0.919100D-03 0.976371D-03 57(1) 31(1) 0.932522D-03 -0.256020D-03 0.559329D-03 57(1) 32(1) -0.504546D-03 -0.320938D-03 -0.489420D-04 57(1) 33(1) 0.155150D-03 -0.647249D-03 0.697305D-03 57(1) 34(1) 0.718505D-03 0.181338D-03 0.904798D-03 57(1) 35(1) -0.131376D-01 0.666482D-02 0.198474D-03 57(1) 36(1) -0.902417D-03 0.275135D-03 0.321726D-04 57(1) 37(1) -0.133092D-03 0.744187D-04 -0.112889D-02 57(1) 38(1) -0.140203D-03 0.515645D-03 0.818679D-03 57(1) 39(1) 0.592028D-03 -0.648991D-03 0.106456D-02 57(1) 40(1) 0.638317D-03 0.144402D-03 0.192030D-03 57(1) 41(1) 0.158686D-02 -0.256621D-02 0.878400D-02 57(1) 42(1) -0.526551D-02 -0.333031D-02 -0.213673D-02 57(1) 43(1) -0.295271D-03 -0.226990D-03 -0.142187D-02 57(1) 44(1) 0.714142D-02 0.845686D-03 0.710005D-03 57(1) 45(1) -0.148477D-01 0.204689D-01 0.188713D-01 57(1) 46(1) -0.102086D-03 0.347196D-02 0.377765D-02 57(1) 47(1) 0.594318D-03 -0.409981D-03 -0.916215D-05 57(1) 48(1) 0.239159D-02 -0.127320D-02 -0.623848D-02 57(1) 49(1) -0.113391D-02 0.135386D-02 0.101145D-02 57(1) 50(1) 0.338183D-03 -0.469094D-02 -0.429505D-02 57(1) 51(1) 0.204875D-03 0.211710D-03 -0.134520D-03 57(1) 52(1) 0.292071D-02 -0.389916D-03 0.164210D-02 57(1) 53(1) 0.788337D-05 -0.330563D-03 0.396485D-03 57(1) 54(1) 0.547649D-03 -0.397374D-03 0.217397D-03 57(1) 55(1) 0.329968D-03 -0.372535D-03 0.363988D-03 57(1) 56(1) 0.135442D-03 0.317354D-04 0.302131D-03 ================================================== Anharmonic Infrared Spectroscopy ================================================== Units: Transition energies (E) in cm^-1 Integrated intensity (I) in km.mol^-1 Fundamental Bands ----------------- Mode(n) E(harm) E(anharm) I(harm) I(anharm) 1(1) 3088.696 2966.917 28.38434561 31.70935881 2(1) 3084.939 2950.731 19.10364009 27.60539668 3(1) 3081.823 2957.465 18.46352006 74.09295827 4(1) 3075.725 2943.260 32.53334410 25.62980998 5(1) 3058.135 2912.732 48.49332378 45.23973392 6(1) 3053.247 2923.562 47.53324379 51.94936285 7(1) 3038.877 2893.581 7.44049083 17.38685008 8(1) 3028.095 2903.341 13.99627499 13.90316912 9(1) 3022.532 2873.463 40.03181758 22.20623530 10(1) 3018.374 2893.219 24.11495069 15.29533976 11(1) 3013.769 2827.611 22.44793598 30.31227363 12(1) 3006.715 2868.539 30.64765326 20.85765923 13(1) 3005.989 2863.118 6.24230057 6.36953294 14(1) 1509.171 1477.214 5.88133322 0.17217573 15(1) 1505.532 1459.282 1.92085307 2.68259016 16(1) 1504.350 1470.889 5.31767691 3.49567555 17(1) 1497.032 1458.291 5.20718939 4.38651002 18(1) 1455.257 1439.550 9.45065091 3.28929033 19(1) 1452.852 1408.813 3.56699352 2.24924616 20(1) 1449.787 1423.907 8.29643232 7.57977685 21(1) 1417.428 1388.526 1.15381772 0.64897004 22(1) 1350.926 1319.994 1.04288497 0.83197145 23(1) 1345.200 1315.675 1.64325748 1.24742038 24(1) 1287.655 1257.938 0.90370846 4.69499247 25(1) 1283.911 1252.034 8.10983435 6.46086703 26(1) 1276.305 1250.385 4.88245754 2.50022381 27(1) 1265.078 1241.704 1.49245980 0.83272204 28(1) 1225.483 1198.746 0.39441772 0.29566384 29(1) 1182.650 1153.659 3.61968627 1.36446302 30(1) 1104.925 1084.303 48.80022544 27.84599404 31(1) 1054.408 1038.441 12.77700668 7.85563220 32(1) 1026.627 1005.887 34.79688177 21.68466830 33(1) 1023.176 995.652 5.15272858 21.41498517 34(1) 981.373 968.505 6.78836226 5.87936308 35(1) 973.900 961.147 3.53422147 2.29802923 36(1) 954.076 936.504 1.10935707 0.84239750 37(1) 930.988 916.980 1.22440212 0.69674755 38(1) 865.100 848.959 28.05603091 41.93063454 39(1) 852.460 836.005 71.84464286 95.17019324 40(1) 849.388 832.861 32.89143971 0.33711045 41(1) 789.374 776.572 87.04446558 61.21868680 42(1) 721.180 711.787 19.97404776 17.61182654 43(1) 714.974 704.489 28.29709420 17.72275157 44(1) 705.271 691.279 57.36559691 14.25074908 45(1) 655.560 645.262 8.41550344 7.28302699 46(1) 591.521 582.695 3.50367118 2.68731931 47(1) 495.689 493.834 2.08930989 1.96262960 48(1) 444.557 439.098 19.27369765 18.38395346 49(1) 317.337 313.621 7.03758475 6.68785847 50(1) 276.940 268.408 2.61241764 1.23011884 51(1) 257.289 283.027 0.29397066 3.92550346 52(1) 255.205 252.143 5.20222514 4.63663678 53(1) 205.285 207.350 3.13785885 2.73031005 54(1) 168.924 154.679 1.49367827 1.03193459 55(1) 115.647 112.917 0.39544028 0.15314889 56(1) 75.051 52.485 0.69573576 0.13288009 57(1) 54.563 42.762 0.06337959 0.03518989 Overtones --------- Mode(n) E(harm) E(anharm) I(anharm) 1(2) 6177.392 5852.963 0.26223415 2(2) 6169.879 5801.654 0.47516655 3(2) 6163.645 5807.777 0.43803748 4(2) 6151.449 5809.483 0.51159976 5(2) 6116.269 5843.820 0.01303133 6(2) 6106.494 5786.076 0.46912951 7(2) 6077.753 5667.563 0.32261267 8(2) 6056.189 5739.087 0.43018083 9(2) 6045.063 5728.230 0.00808019 10(2) 6036.749 5745.413 0.14297047 11(2) 6027.538 5700.212 0.49666183 12(2) 6013.431 5766.499 0.04838671 13(2) 6011.978 5757.658 0.07929863 14(2) 3018.341 2942.280 13.05186330 15(2) 3011.064 2937.926 5.63987616 16(2) 3008.699 2959.521 9.11686002 17(2) 2994.064 2921.026 26.89984417 18(2) 2910.514 2850.087 0.41580878 19(2) 2905.705 2828.777 0.95309770 20(2) 2899.574 2833.128 0.87354613 21(2) 2834.857 2747.656 2.28684379 22(2) 2701.852 2631.195 0.06185029 23(2) 2690.399 2617.718 0.29766704 24(2) 2575.311 2513.824 0.01094662 25(2) 2567.822 2501.652 0.03190427 26(2) 2552.609 2492.331 0.00224981 27(2) 2530.155 2477.175 0.03975713 28(2) 2450.965 2395.225 0.05569595 29(2) 2365.300 2302.148 0.00850703 30(2) 2209.850 2166.519 0.06248523 31(2) 2108.817 2075.849 0.03903431 32(2) 2053.255 1998.380 0.01090555 33(2) 2046.352 1987.361 0.00276567 34(2) 1962.746 1936.911 0.06387307 35(2) 1947.799 1922.259 0.06068666 36(2) 1908.152 1871.271 0.00002596 37(2) 1861.976 1834.150 0.00959385 38(2) 1730.200 1695.807 0.03806229 39(2) 1704.921 1670.254 0.09202709 40(2) 1698.777 1664.290 0.00875016 41(2) 1578.749 1551.198 0.14403473 42(2) 1442.360 1413.756 1.16899360 43(2) 1429.949 1405.407 0.52825773 44(2) 1410.543 1388.434 0.17591538 45(2) 1311.120 1289.476 0.22323514 46(2) 1183.043 1164.146 0.15549220 47(2) 991.379 988.100 0.07224111 48(2) 889.114 877.724 0.16025850 49(2) 634.673 626.659 0.09948727 50(2) 553.879 535.764 0.00600152 51(2) 514.578 492.722 0.06815793 52(2) 510.410 505.021 0.00252445 53(2) 410.570 410.198 0.00955287 54(2) 337.848 334.350 0.00729511 55(2) 231.294 229.822 0.00989997 56(2) 150.103 135.657 0.00179414 57(2) 109.127 89.453 0.00110958 Combination Bands ----------------- Mode(n) Mode(n) E(harm) E(anharm) I(anharm) 2(1) 1(1) 6173.635 5900.394 0.00085313 3(1) 1(1) 6170.518 5897.232 0.00198691 3(1) 2(1) 6166.762 5886.774 0.02922250 4(1) 1(1) 6164.420 5867.465 0.23922828 4(1) 2(1) 6160.664 5886.836 0.00115326 4(1) 3(1) 6157.547 5883.219 0.00354649 5(1) 1(1) 6146.830 5875.429 0.00031987 5(1) 2(1) 6143.074 5861.120 0.03214526 5(1) 3(1) 6139.957 5853.785 0.06021898 5(1) 4(1) 6133.859 5861.483 0.00040908 6(1) 1(1) 6141.943 5879.040 0.00018520 6(1) 2(1) 6138.186 5869.220 0.00478493 6(1) 3(1) 6135.070 5862.374 0.00924441 6(1) 4(1) 6128.972 5865.103 0.00009921 6(1) 5(1) 6111.382 5776.949 0.29521043 7(1) 1(1) 6127.572 5839.682 0.09086732 7(1) 2(1) 6123.816 5843.879 0.00008232 7(1) 3(1) 6120.699 5840.452 0.00033179 7(1) 4(1) 6114.601 5830.758 0.05603909 7(1) 5(1) 6097.011 5818.229 0.00172072 7(1) 6(1) 6092.124 5821.810 0.00175164 8(1) 1(1) 6116.790 5861.197 0.00000173 8(1) 2(1) 6113.034 5852.929 0.00069185 8(1) 3(1) 6109.917 5790.116 0.23071381 8(1) 4(1) 6103.819 5847.169 0.00030151 8(1) 5(1) 6086.229 5819.540 0.08993943 8(1) 6(1) 6081.342 5818.214 0.08679308 8(1) 7(1) 6066.971 5804.060 0.00036222 9(1) 1(1) 6111.227 5780.725 0.03793915 9(1) 2(1) 6107.471 5828.798 0.00171358 9(1) 3(1) 6104.354 5825.221 0.00072080 9(1) 4(1) 6098.256 5738.837 0.17765383 9(1) 5(1) 6080.666 5803.344 0.00151372 9(1) 6(1) 6075.779 5806.940 0.00070706 9(1) 7(1) 6061.408 5774.815 0.03542180 9(1) 8(1) 6050.626 5789.066 0.00111555 10(1) 1(1) 6107.070 5849.186 0.00018548 10(1) 2(1) 6103.314 5807.695 0.13874613 10(1) 3(1) 6100.197 5837.675 0.00674844 10(1) 4(1) 6094.099 5835.284 0.00115248 10(1) 5(1) 6076.509 5800.281 0.15080970 10(1) 6(1) 6071.621 5800.701 0.10204432 10(1) 7(1) 6057.251 5791.355 0.01152123 10(1) 8(1) 6046.469 5801.568 0.00353006 10(1) 9(1) 6040.906 5777.078 0.00015066 11(1) 1(1) 6102.465 5838.984 0.00010477 11(1) 2(1) 6098.708 5825.089 0.04453157 11(1) 3(1) 6095.591 5826.785 0.01342544 11(1) 4(1) 6089.493 5825.032 0.00028155 11(1) 5(1) 6071.903 5762.804 0.10411088 11(1) 6(1) 6067.016 5780.614 0.27229194 11(1) 7(1) 6052.645 5781.536 0.00046124 11(1) 8(1) 6041.863 5789.464 0.02358651 11(1) 9(1) 6036.300 5766.885 0.00025952 11(1) 10(1) 6032.143 5739.815 0.17426253 12(1) 1(1) 6095.411 5833.009 0.00569983 12(1) 2(1) 6091.655 5828.257 0.00396170 12(1) 3(1) 6088.538 5822.636 0.02841840 12(1) 4(1) 6082.440 5820.724 0.02494351 12(1) 5(1) 6064.850 5787.067 0.12149591 12(1) 6(1) 6059.962 5801.685 0.03983300 12(1) 7(1) 6045.592 5719.870 0.24332630 12(1) 8(1) 6034.810 5787.078 0.00399255 12(1) 9(1) 6029.247 5763.664 0.02468413 12(1) 10(1) 6025.090 5775.797 0.00316622 12(1) 11(1) 6020.484 5748.990 0.07273669 13(1) 1(1) 6094.685 5831.732 0.00383908 13(1) 2(1) 6090.929 5826.040 0.00879314 13(1) 3(1) 6087.812 5820.742 0.01295323 13(1) 4(1) 6081.714 5819.473 0.01409548 13(1) 5(1) 6064.124 5781.535 0.14669372 13(1) 6(1) 6059.236 5799.085 0.05649488 13(1) 7(1) 6044.866 5730.613 0.21224057 13(1) 8(1) 6034.084 5784.601 0.00121362 13(1) 9(1) 6028.521 5762.028 0.01778756 13(1) 10(1) 6024.363 5771.206 0.02585532 13(1) 11(1) 6019.758 5741.013 0.08125647 13(1) 12(1) 6012.704 5697.907 0.02645598 14(1) 1(1) 4597.866 4421.316 0.18278982 14(1) 2(1) 4594.110 4420.410 0.00110200 14(1) 3(1) 4590.993 4416.734 0.00015110 14(1) 4(1) 4584.895 4404.654 0.14915339 14(1) 5(1) 4567.305 4394.691 0.00111938 14(1) 6(1) 4562.418 4398.343 0.00128095 14(1) 7(1) 4548.047 4372.419 0.03105457 14(1) 8(1) 4537.265 4380.579 0.00028723 14(1) 9(1) 4531.702 4339.329 0.17129598 14(1) 10(1) 4527.545 4369.045 0.00162131 14(1) 11(1) 4522.939 4359.487 0.00051865 14(1) 12(1) 4515.886 4355.405 0.00311065 14(1) 13(1) 4515.160 4353.149 0.00450075 15(1) 1(1) 4594.228 4420.646 0.00789207 15(1) 2(1) 4590.471 4412.929 0.01310326 15(1) 3(1) 4587.355 4409.052 0.01241198 15(1) 4(1) 4581.257 4406.991 0.01735792 15(1) 5(1) 4563.667 4380.108 0.14049256 15(1) 6(1) 4558.779 4391.014 0.18095005 15(1) 7(1) 4544.409 4363.949 0.00297060 15(1) 8(1) 4533.627 4374.935 0.01955106 15(1) 9(1) 4528.064 4349.735 0.01225980 15(1) 10(1) 4523.906 4359.692 0.05379059 15(1) 11(1) 4519.301 4340.328 0.13206601 15(1) 12(1) 4512.247 4343.899 0.00856941 15(1) 13(1) 4511.521 4340.684 0.01723050 15(1) 14(1) 3014.703 2939.135 11.59889779 16(1) 1(1) 4593.045 4413.539 0.15118083 16(1) 2(1) 4589.289 4414.201 0.00200983 16(1) 3(1) 4586.172 4410.489 0.00159181 16(1) 4(1) 4580.074 4400.945 0.26278563 16(1) 5(1) 4562.484 4388.218 0.00844882 16(1) 6(1) 4557.597 4392.122 0.00848278 16(1) 7(1) 4543.226 4363.672 0.03127595 16(1) 8(1) 4532.444 4374.433 0.00180441 16(1) 9(1) 4526.881 4332.453 0.18118718 16(1) 10(1) 4522.724 4363.498 0.00135778 16(1) 11(1) 4518.118 4353.269 0.00550437 16(1) 12(1) 4511.065 4348.149 0.00778317 16(1) 13(1) 4510.339 4348.796 0.00172768 16(1) 14(1) 3013.520 2932.994 4.98766233 16(1) 15(1) 3009.882 2930.468 12.79239558 17(1) 1(1) 4585.728 4412.880 0.00020901 17(1) 2(1) 4581.971 4404.940 0.00393287 17(1) 3(1) 4578.854 4401.042 0.00546344 17(1) 4(1) 4572.756 4398.921 0.00035691 17(1) 5(1) 4555.166 4371.601 0.12496980 17(1) 6(1) 4550.279 4379.729 0.21010622 17(1) 7(1) 4535.908 4355.673 0.00073795 17(1) 8(1) 4525.126 4365.843 0.04344590 17(1) 9(1) 4519.563 4340.855 0.00026442 17(1) 10(1) 4515.406 4353.649 0.09772478 17(1) 11(1) 4510.801 4333.887 0.23235793 17(1) 12(1) 4503.747 4335.349 0.15385576 17(1) 13(1) 4503.021 4331.745 0.20759115 17(1) 14(1) 3006.202 2930.147 53.71247418 17(1) 15(1) 3002.564 2980.836 7.72443027 17(1) 16(1) 3001.381 2922.805 2.76442846 18(1) 1(1) 4543.953 4381.007 0.00046679 18(1) 2(1) 4540.197 4371.475 0.04602067 18(1) 3(1) 4537.080 4364.659 0.09073090 18(1) 4(1) 4530.982 4367.475 0.00249687 18(1) 5(1) 4513.392 4348.228 0.00103636 18(1) 6(1) 4508.504 4351.873 0.00668139 18(1) 7(1) 4494.134 4315.388 0.16083315 18(1) 8(1) 4483.352 4335.249 0.07554461 18(1) 9(1) 4477.789 4309.459 0.00397066 18(1) 10(1) 4473.631 4322.752 0.01355459 18(1) 11(1) 4469.026 4311.880 0.00076318 18(1) 12(1) 4461.972 4312.101 0.08227625 18(1) 13(1) 4461.246 4309.626 0.01887177 18(1) 14(1) 2964.428 2900.711 0.00823240 18(1) 15(1) 2960.789 2893.047 0.32158187 18(1) 16(1) 2959.607 2894.491 0.05167383 18(1) 17(1) 2952.289 2885.668 0.01421859 19(1) 1(1) 4541.548 4375.165 0.00018545 19(1) 2(1) 4537.792 4365.360 0.04488573 19(1) 3(1) 4534.675 4353.427 0.14809964 19(1) 4(1) 4528.577 4361.338 0.00112743 19(1) 5(1) 4510.987 4341.473 0.03487975 19(1) 6(1) 4506.099 4345.266 0.01235651 19(1) 7(1) 4491.729 4314.821 0.06065176 19(1) 8(1) 4480.947 4329.493 0.17484916 19(1) 9(1) 4475.384 4303.257 0.00131083 19(1) 10(1) 4471.227 4316.411 0.02519764 19(1) 11(1) 4466.621 4305.588 0.06623686 19(1) 12(1) 4459.568 4303.899 0.00819794 19(1) 13(1) 4458.841 4301.777 0.04445548 19(1) 14(1) 2962.023 2894.632 0.00967499 19(1) 15(1) 2958.384 2885.350 0.96575734 19(1) 16(1) 2957.202 2888.347 0.06642407 19(1) 17(1) 2949.884 2878.420 0.33842833 19(1) 18(1) 2908.109 2834.643 0.87857817 20(1) 1(1) 4538.483 4375.835 0.00018715 20(1) 2(1) 4534.726 4357.912 0.17071282 20(1) 3(1) 4531.609 4364.481 0.02055306 20(1) 4(1) 4525.512 4362.179 0.00071048 20(1) 5(1) 4507.921 4342.730 0.01073977 20(1) 6(1) 4503.034 4346.365 0.00632683 20(1) 7(1) 4488.663 4313.962 0.08081819 20(1) 8(1) 4477.882 4328.718 0.00162773 20(1) 9(1) 4472.318 4304.183 0.00491340 20(1) 10(1) 4468.161 4318.207 0.11981657 20(1) 11(1) 4463.556 4305.988 0.05955006 20(1) 12(1) 4456.502 4305.439 0.01787761 20(1) 13(1) 4455.776 4303.171 0.03580795 20(1) 14(1) 2958.958 2895.408 0.01252376 20(1) 15(1) 2955.319 2887.175 0.44331109 20(1) 16(1) 2954.136 2889.252 0.11931509 20(1) 17(1) 2946.819 2880.002 0.12086841 20(1) 18(1) 2905.044 2837.939 1.27228649 20(1) 19(1) 2902.639 2836.305 1.08237144 21(1) 1(1) 4506.124 4337.064 0.28085413 21(1) 2(1) 4502.368 4335.254 0.00105590 21(1) 3(1) 4499.251 4331.542 0.00106485 21(1) 4(1) 4493.153 4323.751 0.31072612 21(1) 5(1) 4475.563 4309.564 0.00024587 21(1) 6(1) 4470.675 4313.156 0.00038030 21(1) 7(1) 4456.305 4285.556 0.14841945 21(1) 8(1) 4445.523 4295.334 0.00100561 21(1) 9(1) 4439.960 4250.966 0.37973061 21(1) 10(1) 4435.803 4283.432 0.00325616 21(1) 11(1) 4431.197 4273.125 0.00079302 21(1) 12(1) 4424.144 4270.484 0.04749372 21(1) 13(1) 4423.417 4268.654 0.03586731 21(1) 14(1) 2926.599 2857.915 0.54585777 21(1) 15(1) 2922.960 2855.040 0.02987647 21(1) 16(1) 2921.778 2851.304 0.57562737 21(1) 17(1) 2914.460 2847.024 0.00053003 21(1) 18(1) 2872.685 2815.535 0.02805210 21(1) 19(1) 2870.281 2809.459 0.00740606 21(1) 20(1) 2867.215 2810.097 0.01451254 22(1) 1(1) 4439.622 4274.414 0.00011892 22(1) 2(1) 4435.865 4265.752 0.00559646 22(1) 3(1) 4432.749 4262.033 0.00654554 22(1) 4(1) 4426.651 4260.457 0.00017024 22(1) 5(1) 4409.060 4239.847 0.02382648 22(1) 6(1) 4404.173 4245.122 0.00183879 22(1) 7(1) 4389.803 4217.240 0.00066453 22(1) 8(1) 4379.021 4226.680 0.01052213 22(1) 9(1) 4373.457 4202.331 0.00069733 22(1) 10(1) 4369.300 4215.454 0.00226366 22(1) 11(1) 4364.695 4207.296 0.08050615 22(1) 12(1) 4357.641 4204.673 0.01562556 22(1) 13(1) 4356.915 4203.413 0.01382306 22(1) 14(1) 2860.097 2793.756 0.00112642 22(1) 15(1) 2856.458 2784.917 0.12299793 22(1) 16(1) 2855.276 2787.502 0.00512009 22(1) 17(1) 2847.958 2777.078 0.16009899 22(1) 18(1) 2806.183 2746.988 0.01841492 22(1) 19(1) 2803.778 2740.352 0.00563522 22(1) 20(1) 2800.713 2741.431 0.01775636 22(1) 21(1) 2768.354 2708.554 0.00037776 23(1) 1(1) 4433.895 4269.630 0.00022629 23(1) 2(1) 4430.139 4261.239 0.01564462 23(1) 3(1) 4427.022 4257.637 0.02439546 23(1) 4(1) 4420.924 4255.675 0.00034859 23(1) 5(1) 4403.334 4233.361 0.00615008 23(1) 6(1) 4398.447 4237.802 0.00960606 23(1) 7(1) 4384.076 4212.438 0.00528869 23(1) 8(1) 4373.294 4221.922 0.03019957 23(1) 9(1) 4367.731 4197.544 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31(1) 2035.781 2007.275 0.01439188 34(1) 32(1) 2008.000 1968.285 0.02253328 34(1) 33(1) 2004.549 1964.428 0.00625955 35(1) 1(1) 4062.595 3916.231 0.01677197 35(1) 2(1) 4058.839 3908.600 0.00385819 35(1) 3(1) 4055.722 3904.903 0.00033918 35(1) 4(1) 4049.624 3900.916 0.06129454 35(1) 5(1) 4032.034 3882.906 0.00253782 35(1) 6(1) 4027.147 3886.494 0.00064128 35(1) 7(1) 4012.776 3857.238 0.13613893 35(1) 8(1) 4001.994 3868.637 0.00351463 35(1) 9(1) 3996.431 3843.241 0.10170475 35(1) 10(1) 3992.274 3856.826 0.00422626 35(1) 11(1) 3987.668 3846.442 0.00223051 35(1) 12(1) 3980.615 3842.023 0.10918296 35(1) 13(1) 3979.889 3840.492 0.11822531 35(1) 14(1) 2483.070 2433.450 0.03870902 35(1) 15(1) 2479.432 2428.503 0.00149670 35(1) 16(1) 2478.249 2427.173 0.03278041 35(1) 17(1) 2470.931 2420.338 0.00080494 35(1) 18(1) 2429.157 2388.649 0.05631095 35(1) 19(1) 2426.752 2382.567 0.02033693 35(1) 20(1) 2423.686 2383.415 0.02470988 35(1) 21(1) 2391.328 2347.642 0.06265011 35(1) 22(1) 2324.826 2281.763 0.00465009 35(1) 23(1) 2319.099 2277.041 0.00626202 35(1) 24(1) 2261.555 2220.330 0.00210284 35(1) 25(1) 2257.811 2214.249 0.00658747 35(1) 26(1) 2250.204 2208.648 0.18893502 35(1) 27(1) 2238.977 2199.804 0.01607082 35(1) 28(1) 2199.382 2160.593 0.00019796 35(1) 29(1) 2156.549 2115.737 0.00177801 35(1) 30(1) 2078.825 2046.314 0.00218863 35(1) 31(1) 2028.308 2000.119 0.00713236 35(1) 32(1) 2000.527 1960.209 0.03777697 35(1) 33(1) 1997.076 1956.887 0.00696112 35(1) 34(1) 1955.272 1929.199 0.00924678 36(1) 1(1) 4042.772 3890.846 0.00035247 36(1) 2(1) 4039.016 3881.907 0.00221377 36(1) 3(1) 4035.899 3878.312 0.00851563 36(1) 4(1) 4029.801 3876.890 0.00084646 36(1) 5(1) 4012.211 3856.617 0.03565688 36(1) 6(1) 4007.323 3859.701 0.08000761 36(1) 7(1) 3992.953 3833.642 0.00683202 36(1) 8(1) 3982.171 3842.528 0.00380257 36(1) 9(1) 3976.608 3818.772 0.00375354 36(1) 10(1) 3972.450 3830.572 0.00036603 36(1) 11(1) 3967.845 3820.823 0.10579270 36(1) 12(1) 3960.791 3818.578 0.01069794 36(1) 13(1) 3960.065 3816.767 0.02521044 36(1) 14(1) 2463.247 2410.220 0.00426647 36(1) 15(1) 2459.608 2402.077 0.00808652 36(1) 16(1) 2458.426 2403.990 0.00215943 36(1) 17(1) 2451.108 2393.536 0.02066049 36(1) 18(1) 2409.333 2363.638 0.02908999 36(1) 19(1) 2406.928 2357.128 0.00616995 36(1) 20(1) 2403.863 2358.158 0.03565470 36(1) 21(1) 2371.504 2325.037 0.00195859 36(1) 22(1) 2305.002 2255.477 0.01617086 36(1) 23(1) 2299.276 2250.384 0.08611833 36(1) 24(1) 2241.732 2193.157 0.02494207 36(1) 25(1) 2237.987 2187.716 0.10063330 36(1) 26(1) 2230.381 2186.827 0.00116047 36(1) 27(1) 2219.154 2178.187 0.00088282 36(1) 28(1) 2179.559 2133.817 0.08696759 36(1) 29(1) 2136.726 2087.718 0.02190946 36(1) 30(1) 2059.001 2020.276 0.26813531 36(1) 31(1) 2008.485 1974.150 0.01519995 36(1) 32(1) 1980.703 1937.033 0.00246812 36(1) 33(1) 1977.252 1928.656 0.00105697 36(1) 34(1) 1935.449 1905.729 0.00321055 36(1) 35(1) 1927.976 1898.418 0.00354747 37(1) 1(1) 4019.684 3871.367 0.00008294 37(1) 2(1) 4015.928 3862.706 0.03140812 37(1) 3(1) 4012.811 3859.207 0.03546546 37(1) 4(1) 4006.713 3857.352 0.00097728 37(1) 5(1) 3989.123 3837.164 0.01111112 37(1) 6(1) 3984.235 3841.041 0.00117548 37(1) 7(1) 3969.865 3814.174 0.00764516 37(1) 8(1) 3959.083 3821.435 0.05644068 37(1) 9(1) 3953.520 3799.240 0.00267893 37(1) 10(1) 3949.362 3810.118 0.15828832 37(1) 11(1) 3944.757 3799.982 0.03627500 37(1) 12(1) 3937.703 3798.323 0.02287920 37(1) 13(1) 3936.977 3796.263 0.07320972 37(1) 14(1) 2440.159 2390.657 0.00338662 37(1) 15(1) 2436.520 2379.938 0.00620197 37(1) 16(1) 2435.338 2384.302 0.00100730 37(1) 17(1) 2428.020 2372.497 0.05323616 37(1) 18(1) 2386.245 2343.892 0.00355967 37(1) 19(1) 2383.840 2336.941 0.00342600 37(1) 20(1) 2380.775 2338.360 0.00634183 37(1) 21(1) 2348.416 2305.501 0.00101038 37(1) 22(1) 2281.914 2236.763 0.04096461 37(1) 23(1) 2276.188 2232.095 0.00233826 37(1) 24(1) 2218.644 2173.555 0.11006113 37(1) 25(1) 2214.899 2168.230 0.01429524 37(1) 26(1) 2207.293 2167.312 0.00794617 37(1) 27(1) 2196.066 2158.750 0.00078718 37(1) 28(1) 2156.471 2113.437 0.12291252 37(1) 29(1) 2113.638 2066.734 0.01687893 37(1) 30(1) 2035.913 2001.686 0.00955154 37(1) 31(1) 1985.397 1955.949 0.10824506 37(1) 32(1) 1957.616 1918.235 0.00340837 37(1) 33(1) 1954.164 1912.397 0.00059116 37(1) 34(1) 1912.361 1886.277 0.01091542 37(1) 35(1) 1904.888 1878.991 0.00463345 37(1) 36(1) 1885.064 1853.887 0.07605611 38(1) 1(1) 3953.796 3802.894 0.00521719 38(1) 2(1) 3950.040 3795.350 0.00347296 38(1) 3(1) 3946.923 3791.282 0.00843543 38(1) 4(1) 3940.825 3788.857 0.00184059 38(1) 5(1) 3923.235 3769.510 0.00394839 38(1) 6(1) 3918.347 3772.692 0.01636230 38(1) 7(1) 3903.977 3745.640 0.02601197 38(1) 8(1) 3893.195 3754.656 0.11402560 38(1) 9(1) 3887.632 3730.779 0.00859361 38(1) 10(1) 3883.474 3742.953 0.07340348 38(1) 11(1) 3878.869 3732.500 0.02399916 38(1) 12(1) 3871.815 3730.197 0.02557787 38(1) 13(1) 3871.089 3728.293 0.05309042 38(1) 14(1) 2374.271 2322.117 0.00614903 38(1) 15(1) 2370.632 2313.192 0.03027623 38(1) 16(1) 2369.450 2315.728 0.00257966 38(1) 17(1) 2362.132 2304.372 0.00120525 38(1) 18(1) 2320.357 2275.379 0.00028090 38(1) 19(1) 2317.952 2268.389 0.03436895 38(1) 20(1) 2314.887 2269.689 0.01038992 38(1) 21(1) 2282.528 2237.062 0.00813342 38(1) 22(1) 2216.026 2167.497 0.00925260 38(1) 23(1) 2210.300 2162.804 0.00503666 38(1) 24(1) 2152.756 2106.066 0.01313192 38(1) 25(1) 2149.011 2100.548 0.01719559 38(1) 26(1) 2141.405 2098.879 0.00585939 38(1) 27(1) 2130.178 2090.173 0.00223982 38(1) 28(1) 2090.583 2045.536 0.01110185 38(1) 29(1) 2047.750 2001.597 0.06894735 38(1) 30(1) 1970.025 1932.476 0.01044954 38(1) 31(1) 1919.509 1886.590 0.01796491 38(1) 32(1) 1891.727 1849.507 0.00748861 38(1) 33(1) 1888.276 1842.536 0.00056289 38(1) 34(1) 1846.473 1817.882 0.00327948 38(1) 35(1) 1839.000 1810.537 0.00040086 38(1) 36(1) 1819.176 1783.414 0.10581110 38(1) 37(1) 1796.088 1763.873 0.03412526 39(1) 1(1) 3941.156 3790.452 0.01024556 39(1) 2(1) 3937.400 3781.180 0.05508031 39(1) 3(1) 3934.283 3778.339 0.02853770 39(1) 4(1) 3928.185 3776.357 0.00636369 39(1) 5(1) 3910.595 3757.199 0.01793088 39(1) 6(1) 3905.707 3760.645 0.04629167 39(1) 7(1) 3891.337 3733.333 0.00312608 39(1) 8(1) 3880.555 3743.253 0.05278800 39(1) 9(1) 3874.992 3718.274 0.01068250 39(1) 10(1) 3870.835 3730.055 0.03174197 39(1) 11(1) 3866.229 3720.637 0.03534052 39(1) 12(1) 3859.176 3718.250 0.00612379 39(1) 13(1) 3858.449 3716.438 0.00458241 39(1) 14(1) 2361.631 2309.680 0.00199930 39(1) 15(1) 2357.992 2301.186 0.01849142 39(1) 16(1) 2356.810 2303.318 0.00360324 39(1) 17(1) 2349.492 2293.716 0.01656251 39(1) 18(1) 2307.717 2263.340 0.00250027 39(1) 19(1) 2305.313 2256.077 0.03755670 39(1) 20(1) 2302.247 2258.222 0.00938706 39(1) 21(1) 2269.889 2224.539 0.00280141 39(1) 22(1) 2203.386 2156.412 0.01575480 39(1) 23(1) 2197.660 2149.890 0.02625041 39(1) 24(1) 2140.116 2093.835 0.00908901 39(1) 25(1) 2136.372 2087.719 0.00719064 39(1) 26(1) 2128.765 2086.240 0.00157435 39(1) 27(1) 2117.538 2077.732 0.00032670 39(1) 28(1) 2077.943 2033.718 0.00157599 39(1) 29(1) 2035.110 1989.312 0.06680039 39(1) 30(1) 1957.385 1920.177 0.03111364 39(1) 31(1) 1906.869 1873.865 0.00477111 39(1) 32(1) 1879.088 1837.092 0.00834382 39(1) 33(1) 1875.637 1830.176 0.02015482 39(1) 34(1) 1833.833 1805.311 0.00219212 39(1) 35(1) 1826.360 1797.933 0.00975395 39(1) 36(1) 1806.536 1771.462 0.01414336 39(1) 37(1) 1783.449 1752.629 0.00435038 39(1) 38(1) 1717.560 1682.865 0.03445029 40(1) 1(1) 3938.084 3787.255 0.00569569 40(1) 2(1) 3934.328 3778.932 0.03742622 40(1) 3(1) 3931.211 3774.488 0.02613430 40(1) 4(1) 3925.113 3773.222 0.00240507 40(1) 5(1) 3907.523 3754.146 0.04627041 40(1) 6(1) 3902.635 3757.478 0.11365128 40(1) 7(1) 3888.265 3730.074 0.00081142 40(1) 8(1) 3877.483 3739.026 0.04831628 40(1) 9(1) 3871.920 3715.128 0.00516242 40(1) 10(1) 3867.763 3727.991 0.01408846 40(1) 11(1) 3863.157 3717.828 0.02921790 40(1) 12(1) 3856.104 3715.090 0.01040465 40(1) 13(1) 3855.377 3713.320 0.01247311 40(1) 14(1) 2358.559 2306.861 0.00067216 40(1) 15(1) 2354.920 2298.677 0.01159116 40(1) 16(1) 2353.738 2300.304 0.00641336 40(1) 17(1) 2346.420 2290.374 0.02914678 40(1) 18(1) 2304.645 2260.239 0.00717973 40(1) 19(1) 2302.241 2253.516 0.04038047 40(1) 20(1) 2299.175 2254.428 0.00974657 40(1) 21(1) 2266.817 2221.397 0.00154718 40(1) 22(1) 2200.314 2151.395 0.02088734 40(1) 23(1) 2194.588 2146.167 0.04025827 40(1) 24(1) 2137.044 2090.174 0.01668153 40(1) 25(1) 2133.300 2084.038 0.01187071 40(1) 26(1) 2125.693 2083.131 0.00201928 40(1) 27(1) 2114.466 2074.649 0.00018791 40(1) 28(1) 2074.871 2030.145 0.00328283 40(1) 29(1) 2032.038 1985.716 0.08596615 40(1) 30(1) 1954.313 1916.784 0.05389603 40(1) 31(1) 1903.797 1870.481 0.02447759 40(1) 32(1) 1876.016 1833.679 0.00646165 40(1) 33(1) 1872.565 1825.832 0.04681851 40(1) 34(1) 1830.761 1802.076 0.00793270 40(1) 35(1) 1823.288 1794.799 0.00743726 40(1) 36(1) 1803.464 1767.609 0.01180331 40(1) 37(1) 1780.376 1749.099 0.00497792 40(1) 38(1) 1714.488 1679.936 0.03236507 40(1) 39(1) 1701.849 1667.151 0.05361438 41(1) 1(1) 3878.070 3731.174 0.00456502 41(1) 2(1) 3874.314 3720.823 0.03481831 41(1) 3(1) 3871.197 3719.040 0.03323854 41(1) 4(1) 3865.099 3717.134 0.01194403 41(1) 5(1) 3847.509 3697.411 0.03655449 41(1) 6(1) 3842.621 3701.079 0.01418257 41(1) 7(1) 3828.251 3673.716 0.00200508 41(1) 8(1) 3817.469 3682.780 0.04142639 41(1) 9(1) 3811.906 3659.002 0.00818237 41(1) 10(1) 3807.749 3671.360 0.14284567 41(1) 11(1) 3803.143 3661.045 0.01009380 41(1) 12(1) 3796.090 3658.505 0.02583087 41(1) 13(1) 3795.363 3656.659 0.02562572 41(1) 14(1) 2298.545 2251.044 0.00158441 41(1) 15(1) 2294.906 2243.023 0.00329792 41(1) 16(1) 2293.724 2244.093 0.00384878 41(1) 17(1) 2286.406 2235.027 0.00037303 41(1) 18(1) 2244.631 2203.871 0.02955142 41(1) 19(1) 2242.227 2198.398 0.05275228 41(1) 20(1) 2239.161 2196.876 0.02097998 41(1) 21(1) 2206.803 2165.227 0.00395918 41(1) 22(1) 2140.300 2096.449 0.01727199 41(1) 23(1) 2134.574 2091.724 0.01760623 41(1) 24(1) 2077.030 2034.738 0.01026754 41(1) 25(1) 2073.286 2029.008 0.02675938 41(1) 26(1) 2065.679 2026.853 0.04085195 41(1) 27(1) 2054.452 2018.401 0.00160704 41(1) 28(1) 2014.857 1974.774 0.01521072 41(1) 29(1) 1972.024 1930.064 0.08730107 41(1) 30(1) 1894.299 1860.957 0.05535308 41(1) 31(1) 1843.783 1815.006 0.02728512 41(1) 32(1) 1816.002 1778.123 0.00717272 41(1) 33(1) 1812.551 1772.303 0.01885883 41(1) 34(1) 1770.747 1745.916 0.03054855 41(1) 35(1) 1763.274 1738.663 0.00264757 41(1) 36(1) 1743.450 1713.013 0.00412327 41(1) 37(1) 1720.363 1693.604 0.03292612 41(1) 38(1) 1654.474 1624.591 0.05039733 41(1) 39(1) 1641.835 1610.545 0.13668553 41(1) 40(1) 1638.763 1608.574 0.05799061 42(1) 1(1) 3809.876 3663.372 0.00547753 42(1) 2(1) 3806.119 3655.037 0.00724126 42(1) 3(1) 3803.002 3649.191 0.06108797 42(1) 4(1) 3796.905 3649.348 0.00274955 42(1) 5(1) 3779.314 3629.498 0.04532451 42(1) 6(1) 3774.427 3633.201 0.00941960 42(1) 7(1) 3760.056 3606.136 0.01387252 42(1) 8(1) 3749.275 3616.307 0.08533655 42(1) 9(1) 3743.711 3591.229 0.00431407 42(1) 10(1) 3739.554 3603.899 0.00506552 42(1) 11(1) 3734.949 3593.366 0.00496897 42(1) 12(1) 3727.895 3590.966 0.04869481 42(1) 13(1) 3727.169 3589.161 0.02075045 42(1) 14(1) 2230.351 2182.699 0.00080384 42(1) 15(1) 2226.712 2174.880 0.00896276 42(1) 16(1) 2225.530 2176.424 0.00435241 42(1) 17(1) 2218.212 2167.126 0.00197976 42(1) 18(1) 2176.437 2136.903 0.10400073 42(1) 19(1) 2174.032 2132.418 0.03725399 42(1) 20(1) 2170.967 2130.812 0.01303548 42(1) 21(1) 2138.608 2097.387 0.00314759 42(1) 22(1) 2072.106 2028.790 0.01562356 42(1) 23(1) 2066.380 2024.084 0.00713061 42(1) 24(1) 2008.835 1967.155 0.01277467 42(1) 25(1) 2005.091 1960.125 0.09542661 42(1) 26(1) 1997.485 1958.411 0.12466942 42(1) 27(1) 1986.258 1950.575 0.00808162 42(1) 28(1) 1946.662 1907.043 0.02258768 42(1) 29(1) 1903.830 1861.918 0.25172263 42(1) 30(1) 1826.105 1793.501 0.06845209 42(1) 31(1) 1775.588 1747.266 0.04656665 42(1) 32(1) 1747.807 1710.258 0.01770691 42(1) 33(1) 1744.356 1704.544 0.06000117 42(1) 34(1) 1702.553 1678.398 0.01319207 42(1) 35(1) 1695.080 1670.616 0.00844882 42(1) 36(1) 1675.256 1645.228 0.00525663 42(1) 37(1) 1652.168 1626.044 0.04553612 42(1) 38(1) 1586.280 1557.384 0.01885825 42(1) 39(1) 1573.640 1543.881 0.03361217 42(1) 40(1) 1570.568 1541.209 0.03522816 42(1) 41(1) 1510.554 1485.410 0.49601923 43(1) 1(1) 3803.670 3658.185 0.06445571 43(1) 2(1) 3799.914 3649.759 0.05770507 43(1) 3(1) 3796.797 3647.369 0.00086873 43(1) 4(1) 3790.699 3644.407 0.03217734 43(1) 5(1) 3773.109 3625.457 0.01817595 43(1) 6(1) 3768.221 3629.018 0.00436151 43(1) 7(1) 3753.851 3598.721 0.02040902 43(1) 8(1) 3743.069 3611.128 0.00512224 43(1) 9(1) 3737.506 3586.437 0.00916065 43(1) 10(1) 3733.349 3597.951 0.06380997 43(1) 11(1) 3728.743 3588.830 0.02334781 43(1) 12(1) 3721.690 3585.181 0.06329696 43(1) 13(1) 3720.963 3583.612 0.04953119 43(1) 14(1) 2224.145 2178.061 0.01835450 43(1) 15(1) 2220.506 2171.503 0.01010202 43(1) 16(1) 2219.324 2171.399 0.00866177 43(1) 17(1) 2212.006 2162.699 0.00172419 43(1) 18(1) 2170.231 2134.170 0.07857930 43(1) 19(1) 2167.827 2126.993 0.02363535 43(1) 20(1) 2164.761 2126.445 0.04633553 43(1) 21(1) 2132.403 2093.089 0.03004119 43(1) 22(1) 2065.900 2024.334 0.00428384 43(1) 23(1) 2060.174 2019.568 0.00307281 43(1) 24(1) 2002.630 1962.986 0.00983902 43(1) 25(1) 1998.886 1956.958 0.00301753 43(1) 26(1) 1991.279 1954.945 0.06446145 43(1) 27(1) 1980.052 1945.563 0.02753746 43(1) 28(1) 1940.457 1903.135 0.00927650 43(1) 29(1) 1897.624 1858.345 0.00283481 43(1) 30(1) 1819.899 1789.074 0.00624388 43(1) 31(1) 1769.383 1743.034 0.00919240 43(1) 32(1) 1741.602 1706.221 0.01670016 43(1) 33(1) 1738.151 1700.508 0.00675892 43(1) 34(1) 1696.347 1675.650 0.00662725 43(1) 35(1) 1688.874 1667.502 0.06269218 43(1) 36(1) 1669.050 1640.953 0.00261479 43(1) 37(1) 1645.963 1621.725 0.02950057 43(1) 38(1) 1580.074 1552.947 0.01257839 43(1) 39(1) 1567.435 1540.023 0.06129392 43(1) 40(1) 1564.363 1536.992 0.04226092 43(1) 41(1) 1504.349 1479.895 1.83658498 43(1) 42(1) 1436.154 1412.211 0.14740671 44(1) 1(1) 3793.967 3649.328 0.01163455 44(1) 2(1) 3790.211 3640.748 0.00645585 44(1) 3(1) 3787.094 3636.975 0.11218531 44(1) 4(1) 3780.996 3635.480 0.00371193 44(1) 5(1) 3763.406 3615.642 0.04397533 44(1) 6(1) 3758.518 3619.117 0.01495227 44(1) 7(1) 3744.148 3591.975 0.01177189 44(1) 8(1) 3733.366 3599.328 0.11041845 44(1) 9(1) 3727.803 3577.346 0.00167015 44(1) 10(1) 3723.646 3590.208 0.01948212 44(1) 11(1) 3719.040 3579.649 0.01954883 44(1) 12(1) 3711.987 3576.659 0.03700257 44(1) 13(1) 3711.261 3574.835 0.04019701 44(1) 14(1) 2214.442 2168.739 0.00236925 44(1) 15(1) 2210.803 2161.420 0.04022660 44(1) 16(1) 2209.621 2162.587 0.00520608 44(1) 17(1) 2202.303 2153.151 0.00492574 44(1) 18(1) 2160.529 2122.034 0.01457125 44(1) 19(1) 2158.124 2117.032 0.08804636 44(1) 20(1) 2155.058 2117.415 0.04377108 44(1) 21(1) 2122.700 2083.618 0.00602589 44(1) 22(1) 2056.197 2014.240 0.00267578 44(1) 23(1) 2050.471 2010.410 0.00247328 44(1) 24(1) 1992.927 1953.434 0.01337394 44(1) 25(1) 1989.183 1947.552 0.01839519 44(1) 26(1) 1981.576 1944.876 0.08274014 44(1) 27(1) 1970.349 1936.835 0.01780117 44(1) 28(1) 1930.754 1893.780 0.01454206 44(1) 29(1) 1887.921 1848.548 0.06028701 44(1) 30(1) 1810.196 1779.709 0.02068450 44(1) 31(1) 1759.680 1734.082 0.01620886 44(1) 32(1) 1731.899 1696.612 0.01494290 44(1) 33(1) 1728.448 1691.202 0.01446563 44(1) 34(1) 1686.644 1664.768 0.01691485 44(1) 35(1) 1679.171 1657.496 0.00026679 44(1) 36(1) 1659.348 1630.613 0.02834186 44(1) 37(1) 1636.260 1612.734 0.01099706 44(1) 38(1) 1570.372 1543.393 0.02644303 44(1) 39(1) 1557.732 1530.678 0.06665314 44(1) 40(1) 1554.660 1527.710 0.07452311 44(1) 41(1) 1494.646 1471.740 0.95103444 44(1) 42(1) 1426.451 1400.929 0.16620436 44(1) 43(1) 1420.246 1398.191 0.17010392 45(1) 1(1) 3744.256 3599.270 0.06980236 45(1) 2(1) 3740.500 3591.715 0.03382664 45(1) 3(1) 3737.383 3588.322 0.00917174 45(1) 4(1) 3731.285 3585.499 0.00364658 45(1) 5(1) 3713.695 3566.069 0.00565372 45(1) 6(1) 3708.807 3569.551 0.00866966 45(1) 7(1) 3694.437 3540.490 0.07272225 45(1) 8(1) 3683.655 3551.750 0.01463393 45(1) 9(1) 3678.092 3527.464 0.00886184 45(1) 10(1) 3673.934 3538.473 0.10643856 45(1) 11(1) 3669.329 3529.366 0.01189998 45(1) 12(1) 3662.275 3525.861 0.03844249 45(1) 13(1) 3661.549 3524.242 0.04057451 45(1) 14(1) 2164.731 2118.426 0.00920698 45(1) 15(1) 2161.092 2110.933 0.01403027 45(1) 16(1) 2159.910 2112.058 0.00848798 45(1) 17(1) 2152.592 2103.450 0.00061943 45(1) 18(1) 2110.817 2073.488 0.02791254 45(1) 19(1) 2108.412 2067.843 0.00427703 45(1) 20(1) 2105.347 2067.060 0.12218927 45(1) 21(1) 2072.988 2033.931 0.01417908 45(1) 22(1) 2006.486 1964.617 0.00063948 45(1) 23(1) 2000.760 1960.474 0.00037725 45(1) 24(1) 1943.216 1903.811 0.04915846 45(1) 25(1) 1939.471 1897.673 0.03308567 45(1) 26(1) 1931.865 1896.189 0.07315763 45(1) 27(1) 1920.638 1886.731 0.06542311 45(1) 28(1) 1881.043 1844.023 0.01453121 45(1) 29(1) 1838.210 1798.331 0.08891438 45(1) 30(1) 1760.485 1729.825 0.01789463 45(1) 31(1) 1709.969 1683.668 0.01061380 45(1) 32(1) 1682.187 1646.941 0.02573236 45(1) 33(1) 1678.736 1641.338 0.00335457 45(1) 34(1) 1636.933 1616.387 0.11109984 45(1) 35(1) 1629.460 1608.925 0.01449388 45(1) 36(1) 1609.636 1582.360 0.03224559 45(1) 37(1) 1586.548 1562.662 0.01782263 45(1) 38(1) 1520.660 1494.429 0.09686613 45(1) 39(1) 1508.021 1482.278 1.13464298 45(1) 40(1) 1504.948 1478.069 1.18873815 45(1) 41(1) 1444.935 1415.995 4.05010696 45(1) 42(1) 1376.740 1353.833 0.10843671 45(1) 43(1) 1370.534 1347.618 0.11928638 45(1) 44(1) 1360.832 1338.882 0.07019670 46(1) 1(1) 3680.217 3537.075 0.00033136 46(1) 2(1) 3676.461 3529.483 0.02380712 46(1) 3(1) 3673.344 3525.452 0.03345282 46(1) 4(1) 3667.246 3522.973 0.00397547 46(1) 5(1) 3649.656 3503.527 0.03171781 46(1) 6(1) 3644.768 3507.005 0.00982815 46(1) 7(1) 3630.398 3479.888 0.00201121 46(1) 8(1) 3619.616 3487.674 0.02925388 46(1) 9(1) 3614.053 3464.907 0.00715960 46(1) 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1551.947 0.04769787 46(1) 35(1) 1565.421 1544.690 0.11536831 46(1) 36(1) 1545.597 1519.430 0.00800373 46(1) 37(1) 1522.509 1500.988 0.08883550 46(1) 38(1) 1456.621 1431.355 1.46769917 46(1) 39(1) 1443.982 1416.102 4.00815377 46(1) 40(1) 1440.910 1414.217 1.44463287 46(1) 41(1) 1380.896 1358.496 0.22992677 46(1) 42(1) 1312.701 1292.310 1.31369606 46(1) 43(1) 1306.496 1287.253 0.58354974 46(1) 44(1) 1296.793 1277.246 0.42392068 46(1) 45(1) 1247.081 1226.189 0.30583438 47(1) 1(1) 3584.385 3448.291 0.00041913 47(1) 2(1) 3580.629 3440.259 0.04589199 47(1) 3(1) 3577.512 3436.654 0.07159237 47(1) 4(1) 3571.414 3434.297 0.00063126 47(1) 5(1) 3553.824 3414.331 0.17595078 47(1) 6(1) 3548.936 3417.993 0.15802176 47(1) 7(1) 3534.566 3391.100 0.00144910 47(1) 8(1) 3523.784 3400.448 0.00788751 47(1) 9(1) 3518.221 3376.162 0.00058097 47(1) 10(1) 3514.064 3388.711 0.00205084 47(1) 11(1) 3509.458 3378.048 0.02281441 47(1) 12(1) 3502.405 3375.689 0.01470957 47(1) 13(1) 3501.678 3373.801 0.01526351 47(1) 14(1) 2004.860 1967.688 0.00203104 47(1) 15(1) 2001.221 1960.874 0.15227299 47(1) 16(1) 2000.039 1961.518 0.00579111 47(1) 17(1) 1992.721 1952.384 0.00276079 47(1) 18(1) 1950.946 1921.219 0.00450170 47(1) 19(1) 1948.542 1914.670 0.02384598 47(1) 20(1) 1945.476 1915.968 0.01142674 47(1) 21(1) 1913.118 1882.424 0.00018812 47(1) 22(1) 1846.615 1815.144 0.03072520 47(1) 23(1) 1840.889 1808.396 0.02848829 47(1) 24(1) 1783.345 1751.960 0.00850622 47(1) 25(1) 1779.601 1746.111 0.04735485 47(1) 26(1) 1771.994 1744.329 0.01407459 47(1) 27(1) 1760.767 1735.737 0.00073702 47(1) 28(1) 1721.172 1692.735 0.00233833 47(1) 29(1) 1678.339 1647.342 0.04185587 47(1) 30(1) 1600.614 1577.977 0.00080896 47(1) 31(1) 1550.098 1532.305 0.00060284 47(1) 32(1) 1522.317 1495.094 0.00087868 47(1) 33(1) 1518.865 1488.627 0.01885392 47(1) 34(1) 1477.062 1463.105 0.02223452 47(1) 35(1) 1469.589 1455.864 0.00684645 47(1) 36(1) 1449.765 1429.961 0.06310466 47(1) 37(1) 1426.677 1410.247 0.19888755 47(1) 38(1) 1360.789 1341.935 0.01565107 47(1) 39(1) 1348.150 1328.281 0.29687227 47(1) 40(1) 1345.078 1326.028 0.08092303 47(1) 41(1) 1285.064 1271.159 0.88130570 47(1) 42(1) 1216.869 1202.293 0.06224811 47(1) 43(1) 1210.664 1198.234 0.00073067 47(1) 44(1) 1200.961 1188.621 0.02096518 47(1) 45(1) 1151.249 1138.695 0.01088109 47(1) 46(1) 1087.211 1076.695 0.16611715 48(1) 1(1) 3533.253 3393.080 0.01311128 48(1) 2(1) 3529.497 3385.840 0.04101658 48(1) 3(1) 3526.380 3382.120 0.02941615 48(1) 4(1) 3520.282 3379.375 0.06640460 48(1) 5(1) 3502.692 3360.124 0.02692505 48(1) 6(1) 3497.804 3363.684 0.01489736 48(1) 7(1) 3483.434 3336.207 0.02780358 48(1) 8(1) 3472.652 3345.607 0.01291332 48(1) 9(1) 3467.089 3321.213 0.00830208 48(1) 10(1) 3462.931 3333.977 0.01842731 48(1) 11(1) 3458.326 3323.673 0.00707261 48(1) 12(1) 3451.272 3321.005 0.00906860 48(1) 13(1) 3450.546 3319.173 0.01048170 48(1) 14(1) 1953.728 1913.498 0.00533423 48(1) 15(1) 1950.089 1905.782 0.00372342 48(1) 16(1) 1948.907 1907.437 0.00334025 48(1) 17(1) 1941.589 1897.487 0.00404746 48(1) 18(1) 1899.814 1866.491 0.01085452 48(1) 19(1) 1897.409 1860.082 0.00270093 48(1) 20(1) 1894.344 1861.221 0.01410044 48(1) 21(1) 1861.985 1827.663 0.00845216 48(1) 22(1) 1795.483 1758.837 0.00424925 48(1) 23(1) 1789.757 1754.045 0.00789170 48(1) 24(1) 1732.213 1697.400 0.01082913 48(1) 25(1) 1728.468 1691.536 0.03168682 48(1) 26(1) 1720.862 1689.212 0.04878995 48(1) 27(1) 1709.635 1680.918 0.00062031 48(1) 28(1) 1670.040 1637.549 0.00475685 48(1) 29(1) 1627.207 1592.445 0.02773323 48(1) 30(1) 1549.482 1523.326 0.04484052 48(1) 31(1) 1498.966 1477.149 0.11297925 48(1) 32(1) 1471.184 1438.750 0.15518081 48(1) 33(1) 1467.733 1434.268 0.03059258 48(1) 34(1) 1425.930 1407.649 0.09044527 48(1) 35(1) 1418.457 1400.949 0.41250304 48(1) 36(1) 1398.633 1375.402 0.00572364 48(1) 37(1) 1375.545 1355.991 0.00097801 48(1) 38(1) 1309.657 1287.267 0.00164112 48(1) 39(1) 1297.017 1274.682 0.04580560 48(1) 40(1) 1293.945 1271.705 0.07668466 48(1) 41(1) 1233.931 1215.340 0.12538765 48(1) 42(1) 1165.737 1148.042 0.10050812 48(1) 43(1) 1159.531 1143.305 0.01703742 48(1) 44(1) 1149.829 1134.899 0.01736158 48(1) 45(1) 1100.117 1083.728 1.43327780 48(1) 46(1) 1036.078 1022.420 4.17779109 48(1) 47(1) 940.246 932.081 0.04523248 49(1) 1(1) 3406.032 3268.212 0.00674791 49(1) 2(1) 3402.276 3260.303 0.00850629 49(1) 3(1) 3399.159 3256.710 0.00789992 49(1) 4(1) 3393.061 3253.857 0.05243862 49(1) 5(1) 3375.471 3234.585 0.00351475 49(1) 6(1) 3370.584 3238.148 0.00418601 49(1) 7(1) 3356.213 3210.963 0.03008254 49(1) 8(1) 3345.431 3220.567 0.02093320 49(1) 9(1) 3339.868 3195.847 0.00443665 49(1) 10(1) 3335.711 3208.445 0.00796184 49(1) 11(1) 3331.105 3198.167 0.00024268 49(1) 12(1) 3324.052 3195.756 0.00955923 49(1) 13(1) 3323.326 3193.897 0.00612887 49(1) 14(1) 1826.507 1787.538 0.00116402 49(1) 15(1) 1822.869 1780.444 0.00157481 49(1) 16(1) 1821.686 1781.335 0.00392157 49(1) 17(1) 1814.368 1771.990 0.00071394 49(1) 18(1) 1772.594 1741.210 0.01253049 49(1) 19(1) 1770.189 1734.572 0.00179155 49(1) 20(1) 1767.124 1735.871 0.00079106 49(1) 21(1) 1734.765 1702.299 0.01536029 49(1) 22(1) 1668.263 1633.710 0.00117700 49(1) 23(1) 1662.536 1628.946 0.01002751 49(1) 24(1) 1604.992 1572.198 0.01709915 49(1) 25(1) 1601.248 1566.232 0.03683999 49(1) 26(1) 1593.641 1562.072 0.02850529 49(1) 27(1) 1582.414 1555.042 0.01055963 49(1) 28(1) 1542.819 1512.368 0.00516796 49(1) 29(1) 1499.986 1467.739 0.15035933 49(1) 30(1) 1422.262 1397.614 0.19609100 49(1) 31(1) 1371.745 1351.961 0.00593115 49(1) 32(1) 1343.964 1314.771 0.12352060 49(1) 33(1) 1340.513 1309.029 0.06197697 49(1) 34(1) 1298.710 1284.989 0.29034173 49(1) 35(1) 1291.236 1276.577 0.38648793 49(1) 36(1) 1271.413 1249.894 0.08865403 49(1) 37(1) 1248.325 1230.657 0.00170215 49(1) 38(1) 1182.437 1162.046 0.00772909 49(1) 39(1) 1169.797 1149.270 0.01809861 49(1) 40(1) 1166.725 1146.109 0.07361804 49(1) 41(1) 1106.711 1090.172 7.63155657 49(1) 42(1) 1038.517 1021.847 0.02787563 49(1) 43(1) 1032.311 1017.906 0.02217703 49(1) 44(1) 1022.608 1008.790 0.51461276 49(1) 45(1) 972.897 957.751 0.89432939 49(1) 46(1) 908.858 895.564 0.20503602 49(1) 47(1) 813.026 807.419 0.20973592 49(1) 48(1) 761.894 752.915 0.05525916 50(1) 1(1) 3365.635 3223.915 0.00286408 50(1) 2(1) 3361.879 3216.013 0.11659126 50(1) 3(1) 3358.762 3212.458 0.00821579 50(1) 4(1) 3352.664 3209.962 0.00417742 50(1) 5(1) 3335.074 3191.080 0.09367467 50(1) 6(1) 3330.187 3194.237 0.04606213 50(1) 7(1) 3315.816 3166.705 0.00438575 50(1) 8(1) 3305.034 3176.220 0.01115369 50(1) 9(1) 3299.471 3151.813 0.00075798 50(1) 10(1) 3295.314 3164.940 0.05377672 50(1) 11(1) 3290.708 3154.941 0.06689612 50(1) 12(1) 3283.655 3151.919 0.02415499 50(1) 13(1) 3282.929 3150.212 0.02512898 50(1) 14(1) 1786.110 1743.394 0.00181223 50(1) 15(1) 1782.472 1737.252 0.00261607 50(1) 16(1) 1781.289 1737.395 0.00081349 50(1) 17(1) 1773.971 1727.721 0.01697273 50(1) 18(1) 1732.197 1696.755 0.02634374 50(1) 19(1) 1729.792 1690.601 0.00119371 50(1) 20(1) 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0.22908324 50(1) 45(1) 932.500 913.629 0.22750491 50(1) 46(1) 868.461 852.238 0.22878080 50(1) 47(1) 772.629 765.932 0.14851238 50(1) 48(1) 721.497 708.714 21.20905084 50(1) 49(1) 594.276 582.855 0.74108132 51(1) 1(1) 3345.985 3202.687 0.08455348 51(1) 2(1) 3342.229 3195.084 0.01101432 51(1) 3(1) 3339.112 3191.499 0.02482036 51(1) 4(1) 3333.014 3189.289 0.15552517 51(1) 5(1) 3315.424 3169.493 0.00381101 51(1) 6(1) 3310.536 3173.064 0.00495968 51(1) 7(1) 3296.166 3146.609 0.13846706 51(1) 8(1) 3285.384 3155.265 0.00250654 51(1) 9(1) 3279.821 3131.012 0.01537124 51(1) 10(1) 3275.663 3143.651 0.01345023 51(1) 11(1) 3271.058 3133.145 0.00587966 51(1) 12(1) 3264.004 3131.050 0.01092239 51(1) 13(1) 3263.278 3129.105 0.01927274 51(1) 14(1) 1766.460 1721.780 0.05957415 51(1) 15(1) 1762.821 1715.174 0.00894526 51(1) 16(1) 1761.639 1716.061 0.04418475 51(1) 17(1) 1754.321 1706.813 0.00152061 51(1) 18(1) 1712.546 1676.125 0.01079807 51(1) 19(1) 1710.141 1669.526 0.02785818 51(1) 20(1) 1707.076 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51(1) 45(1) 912.849 892.809 0.07154797 51(1) 46(1) 848.810 830.871 25.67641572 51(1) 47(1) 752.978 742.199 0.09820885 51(1) 48(1) 701.846 686.712 7.18138058 51(1) 49(1) 574.626 561.024 0.07411217 51(1) 50(1) 534.229 516.932 0.00835769 52(1) 1(1) 3343.901 3208.124 0.00207232 52(1) 2(1) 3340.145 3200.360 0.02504520 52(1) 3(1) 3337.028 3196.349 0.15692233 52(1) 4(1) 3330.930 3194.114 0.00591360 52(1) 5(1) 3313.340 3174.921 0.05054561 52(1) 6(1) 3308.452 3178.360 0.03761875 52(1) 7(1) 3294.082 3150.946 0.00848195 52(1) 8(1) 3283.300 3161.533 0.03510459 52(1) 9(1) 3277.737 3135.978 0.00076560 52(1) 10(1) 3273.580 3148.120 0.02651313 52(1) 11(1) 3268.974 3138.307 0.00645444 52(1) 12(1) 3261.921 3136.108 0.04397890 52(1) 13(1) 3261.194 3134.351 0.00774845 52(1) 14(1) 1764.376 1727.689 0.00280900 52(1) 15(1) 1760.737 1720.587 0.00408258 52(1) 16(1) 1759.555 1721.487 0.00176387 52(1) 17(1) 1752.237 1712.163 0.00576355 52(1) 18(1) 1710.462 1681.052 0.02208194 52(1) 19(1) 1708.058 1674.579 0.07345340 52(1) 20(1) 1704.992 1676.097 0.00237062 52(1) 21(1) 1672.634 1642.403 0.00185633 52(1) 22(1) 1606.131 1573.422 0.00694499 52(1) 23(1) 1600.405 1569.040 0.00284547 52(1) 24(1) 1542.861 1512.133 0.01085138 52(1) 25(1) 1539.116 1506.320 0.00924057 52(1) 26(1) 1531.510 1504.451 0.01574918 52(1) 27(1) 1520.283 1495.951 0.00182376 52(1) 28(1) 1480.688 1452.082 0.00096751 52(1) 29(1) 1437.855 1405.225 0.12296860 52(1) 30(1) 1360.130 1339.260 0.02315799 52(1) 31(1) 1309.614 1292.429 0.04453013 52(1) 32(1) 1281.833 1254.961 1.18506350 52(1) 33(1) 1278.381 1249.402 0.17961587 52(1) 34(1) 1236.578 1223.134 0.01012792 52(1) 35(1) 1229.105 1216.039 0.00120714 52(1) 36(1) 1209.281 1189.452 0.06876691 52(1) 37(1) 1186.193 1172.565 1.98815384 52(1) 38(1) 1120.305 1101.947 0.05538928 52(1) 39(1) 1107.666 1088.673 1.33996487 52(1) 40(1) 1104.594 1086.633 1.37055629 52(1) 41(1) 1044.580 1029.684 0.41093099 52(1) 42(1) 976.385 961.286 0.10351098 52(1) 43(1) 970.180 958.038 0.05630180 52(1) 44(1) 960.477 951.146 0.16362121 52(1) 45(1) 910.765 898.826 0.02350011 52(1) 46(1) 846.727 836.334 0.94307965 52(1) 47(1) 750.895 749.163 0.22147241 52(1) 48(1) 699.762 691.792 14.84495407 52(1) 49(1) 572.542 567.221 0.01556158 52(1) 50(1) 532.145 522.379 0.01512648 52(1) 51(1) 512.494 501.860 0.00778020 53(1) 1(1) 3293.981 3159.645 0.04141479 53(1) 2(1) 3290.225 3151.896 0.01720861 53(1) 3(1) 3287.108 3148.143 0.02427389 53(1) 4(1) 3281.010 3145.471 0.11005001 53(1) 5(1) 3263.420 3126.180 0.06998943 53(1) 6(1) 3258.532 3129.676 0.02740804 53(1) 7(1) 3244.162 3102.358 0.00339243 53(1) 8(1) 3233.380 3112.116 0.00753452 53(1) 9(1) 3227.817 3087.395 0.00961938 53(1) 10(1) 3223.660 3099.929 0.01950713 53(1) 11(1) 3219.054 3089.747 0.01559070 53(1) 12(1) 3212.001 3087.290 0.01607664 53(1) 13(1) 3211.274 3085.469 0.01471234 53(1) 14(1) 1714.456 1679.316 0.01559149 53(1) 15(1) 1710.817 1672.022 0.00193864 53(1) 16(1) 1709.635 1673.035 0.01522150 53(1) 17(1) 1702.317 1663.780 0.00817188 53(1) 18(1) 1660.542 1632.734 0.00359988 53(1) 19(1) 1658.138 1626.193 0.00164696 53(1) 20(1) 1655.072 1627.568 0.00227930 53(1) 21(1) 1622.714 1594.081 0.00944393 53(1) 22(1) 1556.211 1524.995 0.00220657 53(1) 23(1) 1550.485 1520.283 0.00014431 53(1) 24(1) 1492.941 1463.621 0.25712662 53(1) 25(1) 1489.196 1457.562 0.04640143 53(1) 26(1) 1481.590 1455.695 0.10287299 53(1) 27(1) 1470.363 1447.398 0.02874365 53(1) 28(1) 1430.768 1403.615 0.02495386 53(1) 29(1) 1387.935 1359.004 0.01398249 53(1) 30(1) 1310.210 1289.789 0.00559938 53(1) 31(1) 1259.694 1243.488 0.01184668 53(1) 32(1) 1231.913 1206.595 0.00411813 53(1) 33(1) 1228.461 1201.023 0.02725891 53(1) 34(1) 1186.658 1174.551 0.03446466 53(1) 35(1) 1179.185 1167.221 0.00520361 53(1) 36(1) 1159.361 1141.771 0.02041510 53(1) 37(1) 1136.273 1122.296 0.01411627 53(1) 38(1) 1070.385 1053.955 0.06036358 53(1) 39(1) 1057.746 1040.667 0.33243324 53(1) 40(1) 1054.674 1037.549 3.18608777 53(1) 41(1) 994.660 981.431 0.02490992 53(1) 42(1) 926.465 913.588 0.14333335 53(1) 43(1) 920.260 909.464 0.08934699 53(1) 44(1) 910.557 900.217 0.15746918 53(1) 45(1) 860.845 849.693 1.01574136 53(1) 46(1) 796.806 787.624 0.84746863 53(1) 47(1) 700.975 699.805 0.69737918 53(1) 48(1) 649.842 644.057 0.05076559 53(1) 49(1) 522.622 518.764 0.01203069 53(1) 50(1) 482.225 473.713 0.02955938 53(1) 51(1) 462.574 452.298 0.00935697 53(1) 52(1) 460.490 458.644 0.08524474 54(1) 1(1) 3257.620 3120.894 0.37374541 54(1) 2(1) 3253.863 3113.365 0.01513018 54(1) 3(1) 3250.747 3109.654 0.00644910 54(1) 4(1) 3244.649 3106.803 0.45499902 54(1) 5(1) 3227.059 3087.678 0.00794809 54(1) 6(1) 3222.171 3091.247 0.00329179 54(1) 7(1) 3207.801 3063.857 0.09602856 54(1) 8(1) 3197.019 3073.655 0.00285009 54(1) 9(1) 3191.456 3048.646 0.00320210 54(1) 10(1) 3187.298 3061.776 0.01047685 54(1) 11(1) 3182.693 3051.284 0.00530431 54(1) 12(1) 3175.639 3048.779 0.02179785 54(1) 13(1) 3174.913 3046.929 0.01888111 54(1) 14(1) 1678.095 1641.178 0.15889578 54(1) 15(1) 1674.456 1633.336 0.00331932 54(1) 16(1) 1673.274 1634.247 0.11363135 54(1) 17(1) 1665.956 1625.000 0.00077247 54(1) 18(1) 1624.181 1594.617 0.00761406 54(1) 19(1) 1621.776 1587.818 0.01701803 54(1) 20(1) 1618.711 1589.603 0.00465017 54(1) 21(1) 1586.352 1555.859 0.00267496 54(1) 22(1) 1519.850 1486.595 0.00066670 54(1) 23(1) 1514.124 1481.858 0.00331937 54(1) 24(1) 1456.579 1425.397 0.44395939 54(1) 25(1) 1452.835 1419.304 0.04184150 54(1) 26(1) 1445.229 1416.725 0.27611704 54(1) 27(1) 1434.002 1408.010 0.18749563 54(1) 28(1) 1394.407 1365.398 0.00443127 54(1) 29(1) 1351.574 1320.596 0.00378365 54(1) 30(1) 1273.849 1250.976 0.14902461 54(1) 31(1) 1223.332 1204.844 0.01407437 54(1) 32(1) 1195.551 1168.492 0.00359510 54(1) 33(1) 1192.100 1162.760 0.00699621 54(1) 34(1) 1150.297 1136.563 0.01896134 54(1) 35(1) 1142.824 1129.724 0.07468810 54(1) 36(1) 1123.000 1103.337 0.32700592 54(1) 37(1) 1099.912 1083.590 0.18339213 54(1) 38(1) 1034.024 1015.168 0.09964600 54(1) 39(1) 1021.384 1002.199 0.68002523 54(1) 40(1) 1018.312 999.358 0.05939053 54(1) 41(1) 958.298 942.783 0.23097250 54(1) 42(1) 890.104 875.270 0.46741282 54(1) 43(1) 883.898 871.197 0.67261512 54(1) 44(1) 874.195 861.739 0.54065162 54(1) 45(1) 824.484 811.788 0.36329547 54(1) 46(1) 760.445 749.012 0.49779146 54(1) 47(1) 664.613 660.511 0.02232314 54(1) 48(1) 613.481 605.543 0.03239172 54(1) 49(1) 486.261 479.798 0.00176220 54(1) 50(1) 445.864 435.378 0.00429995 54(1) 51(1) 426.213 412.766 0.05893487 54(1) 52(1) 424.129 419.802 0.00949138 54(1) 53(1) 374.209 371.695 0.00033056 55(1) 1(1) 3204.343 3069.574 0.02734906 55(1) 2(1) 3200.587 3061.690 0.00547730 55(1) 3(1) 3197.470 3057.989 0.04629192 55(1) 4(1) 3191.372 3055.315 0.08762472 55(1) 5(1) 3173.782 3035.953 0.04825039 55(1) 6(1) 3168.894 3039.493 0.00691711 55(1) 7(1) 3154.524 3012.139 0.06007655 55(1) 8(1) 3143.742 3021.684 0.00214978 55(1) 9(1) 3138.179 2997.238 0.03765501 55(1) 10(1) 3134.021 3009.912 0.03223793 55(1) 11(1) 3129.416 2999.562 0.01137570 55(1) 12(1) 3122.362 2996.975 0.04418247 55(1) 13(1) 3121.636 2995.154 0.04790162 55(1) 14(1) 1624.818 1589.135 0.00482645 55(1) 15(1) 1621.179 1581.675 0.00064627 55(1) 16(1) 1619.997 1582.825 0.01450759 55(1) 17(1) 1612.679 1573.388 0.00355395 55(1) 18(1) 1570.904 1542.921 0.01612994 55(1) 19(1) 1568.499 1535.970 0.00513483 55(1) 20(1) 1565.434 1538.039 0.00390261 55(1) 21(1) 1533.075 1503.964 0.06133145 55(1) 22(1) 1466.573 1434.979 0.00556394 55(1) 23(1) 1460.847 1430.160 0.00328265 55(1) 24(1) 1403.303 1373.813 0.01171579 55(1) 25(1) 1399.558 1367.616 0.00744718 55(1) 26(1) 1391.952 1365.904 0.02358956 55(1) 27(1) 1380.725 1357.996 0.00592190 55(1) 28(1) 1341.130 1313.930 0.00250936 55(1) 29(1) 1298.297 1269.053 0.00772371 55(1) 30(1) 1220.572 1199.513 0.01005788 55(1) 31(1) 1170.056 1153.327 0.01017230 55(1) 32(1) 1142.274 1116.038 0.00689349 55(1) 33(1) 1138.823 1110.770 0.00135853 55(1) 34(1) 1097.020 1084.513 0.05869672 55(1) 35(1) 1089.547 1077.438 0.07978899 55(1) 36(1) 1069.723 1051.637 0.04659263 55(1) 37(1) 1046.635 1031.972 0.00506026 55(1) 38(1) 980.747 963.409 0.00695001 55(1) 39(1) 968.107 950.753 0.05884820 55(1) 40(1) 965.035 947.904 0.01936838 55(1) 41(1) 905.021 891.377 0.03142979 55(1) 42(1) 836.827 823.874 0.64378378 55(1) 43(1) 830.621 819.560 0.12652868 55(1) 44(1) 820.919 809.839 0.09033062 55(1) 45(1) 771.207 760.014 0.33299876 55(1) 46(1) 707.168 698.680 3.15383276 55(1) 47(1) 611.336 608.899 0.01029289 55(1) 48(1) 560.204 553.603 0.04037723 55(1) 49(1) 432.984 428.568 0.00678464 55(1) 50(1) 392.587 383.790 0.01361670 55(1) 51(1) 372.936 362.459 0.00035270 55(1) 52(1) 370.852 368.542 0.00475663 55(1) 53(1) 320.932 319.832 0.00024819 55(1) 54(1) 284.571 280.927 0.00601734 56(1) 1(1) 3163.747 3023.362 0.12716516 56(1) 2(1) 3159.991 3015.505 0.03585280 56(1) 3(1) 3156.874 3012.264 0.04202486 56(1) 4(1) 3150.776 3009.317 0.17954175 56(1) 5(1) 3133.186 2990.125 0.01789510 56(1) 6(1) 3128.298 2993.659 0.09428670 56(1) 7(1) 3113.928 2966.290 0.07067418 56(1) 8(1) 3103.146 2975.968 0.00623541 56(1) 9(1) 3097.583 2951.172 0.36439700 56(1) 10(1) 3093.426 2964.120 0.03296429 56(1) 11(1) 3088.820 2953.781 0.10528978 56(1) 12(1) 3081.767 2951.229 0.81321527 56(1) 13(1) 3081.041 2949.321 1.40674881 56(1) 14(1) 1584.222 1544.082 0.06765272 56(1) 15(1) 1580.583 1535.702 0.00197016 56(1) 16(1) 1579.401 1537.382 0.03852782 56(1) 17(1) 1572.083 1527.279 0.00273728 56(1) 18(1) 1530.309 1497.244 0.01723401 56(1) 19(1) 1527.904 1489.994 0.01851264 56(1) 20(1) 1524.838 1492.662 0.00718704 56(1) 21(1) 1492.480 1457.684 0.18947935 56(1) 22(1) 1425.977 1388.716 0.00235991 56(1) 23(1) 1420.251 1383.954 0.00128517 56(1) 24(1) 1362.707 1327.612 0.00062711 56(1) 25(1) 1358.963 1321.413 0.00102767 56(1) 26(1) 1351.356 1320.382 0.00338121 56(1) 27(1) 1340.129 1312.395 0.00464300 56(1) 28(1) 1300.534 1267.693 0.03165151 56(1) 29(1) 1257.701 1223.318 0.03032336 56(1) 30(1) 1179.976 1153.245 0.76786835 56(1) 31(1) 1129.460 1107.422 0.03832221 56(1) 32(1) 1101.679 1070.292 1.81977692 56(1) 33(1) 1098.228 1064.577 0.00405744 56(1) 34(1) 1056.424 1038.671 0.11509090 56(1) 35(1) 1048.951 1031.476 0.01183620 56(1) 36(1) 1029.128 1005.272 0.06174457 56(1) 37(1) 1006.040 985.321 0.02104960 56(1) 38(1) 940.152 917.656 0.10878434 56(1) 39(1) 927.512 904.243 0.07715521 56(1) 40(1) 924.440 901.231 0.01202118 56(1) 41(1) 864.426 845.960 0.81321770 56(1) 42(1) 796.231 777.800 5.43287762 56(1) 43(1) 790.026 772.905 7.49763651 56(1) 44(1) 780.323 762.845 8.82606655 56(1) 45(1) 730.612 714.179 0.24211554 56(1) 46(1) 666.573 651.987 0.09427879 56(1) 47(1) 570.741 562.409 0.03219736 56(1) 48(1) 519.609 507.752 0.02827095 56(1) 49(1) 392.388 381.707 0.01051186 56(1) 50(1) 351.991 336.835 0.06708849 56(1) 51(1) 332.341 316.243 0.01275530 56(1) 52(1) 330.257 322.131 0.07284683 56(1) 53(1) 280.337 273.440 0.00132119 56(1) 54(1) 243.975 234.821 0.00224120 56(1) 55(1) 190.699 183.015 0.00381095 57(1) 1(1) 3143.259 3000.595 0.08852842 57(1) 2(1) 3139.503 2992.832 0.03759935 57(1) 3(1) 3136.386 2989.128 0.03685551 57(1) 4(1) 3130.288 2986.382 0.02557199 57(1) 5(1) 3112.698 2967.287 0.06051492 57(1) 6(1) 3107.810 2970.917 0.14294792 57(1) 7(1) 3093.440 2943.255 0.11801303 57(1) 8(1) 3082.658 2953.091 3.46687841 57(1) 9(1) 3077.095 2928.168 0.01157787 57(1) 10(1) 3072.938 2940.992 0.12409151 57(1) 11(1) 3068.332 2930.853 0.02519352 57(1) 12(1) 3061.279 2928.379 0.70863553 57(1) 13(1) 3060.552 2926.575 0.38438256 57(1) 14(1) 1563.734 1521.089 0.02215437 57(1) 15(1) 1560.095 1513.029 0.00212522 57(1) 16(1) 1558.913 1515.055 0.00810318 57(1) 17(1) 1551.595 1504.698 0.00266667 57(1) 18(1) 1509.820 1474.857 0.00084082 57(1) 19(1) 1507.416 1467.097 0.00475406 57(1) 20(1) 1504.350 1470.153 0.52874950 57(1) 21(1) 1471.992 1435.274 0.04629718 57(1) 22(1) 1405.489 1366.137 0.00227197 57(1) 23(1) 1399.763 1361.310 0.00419670 57(1) 24(1) 1342.219 1305.258 0.00297606 57(1) 25(1) 1338.475 1298.779 0.00978081 57(1) 26(1) 1330.868 1298.030 0.00898792 57(1) 27(1) 1319.641 1290.325 0.00891803 57(1) 28(1) 1280.046 1244.662 0.01146980 57(1) 29(1) 1237.213 1200.484 0.01449463 57(1) 30(1) 1159.488 1130.861 0.03875260 57(1) 31(1) 1108.972 1084.632 0.02192056 57(1) 32(1) 1081.191 1047.523 0.00610631 57(1) 33(1) 1077.739 1041.989 0.01568003 57(1) 34(1) 1035.936 1015.865 0.02250157 57(1) 35(1) 1028.463 1009.056 3.54683987 57(1) 36(1) 1008.639 982.359 0.01417586 57(1) 37(1) 985.551 963.331 0.02024366 57(1) 38(1) 919.663 894.538 0.01384568 57(1) 39(1) 907.024 882.009 0.02720949 57(1) 40(1) 903.952 878.694 0.00661930 57(1) 41(1) 843.938 822.713 1.14927997 57(1) 42(1) 775.743 755.093 0.53048050 57(1) 43(1) 769.538 750.436 0.02625471 57(1) 44(1) 759.835 739.690 0.62551337 57(1) 45(1) 710.123 691.927 11.15535001 57(1) 46(1) 646.085 627.695 0.26770014 57(1) 47(1) 550.253 539.511 0.00455527 57(1) 48(1) 499.120 485.117 0.36341545 57(1) 49(1) 371.900 358.948 0.02407508 57(1) 50(1) 331.503 314.247 0.20644246 57(1) 51(1) 311.852 292.695 0.00049717 57(1) 52(1) 309.769 299.853 0.05525511 57(1) 53(1) 259.849 250.865 0.00108280 57(1) 54(1) 223.487 210.395 0.00172091 57(1) 55(1) 170.210 159.910 0.00098443 57(1) 56(1) 129.615 111.152 0.00019914 Units: Transition energies (E) in cm^-1 Dipole strengths (DS) in 10^-40 esu^2.cm^2 Fundamental Bands ----------------- Mode(n) E(harm) E(anharm) DS(harm) DS(anharm) 1(1) 3088.696 2966.917 36.66157820 42.63727372 2(1) 3084.939 2950.731 24.70454643 37.32259007 3(1) 3081.823 2957.465 23.90090139 99.94584642 4(1) 3075.725 2943.260 42.19768848 34.73954270 5(1) 3058.135 2912.732 63.26052200 61.96221327 6(1) 3053.247 2923.562 62.10733765 70.88842707 7(1) 3038.877 2893.581 9.76778145 23.97136153 8(1) 3028.095 2903.341 18.43955489 19.10395266 9(1) 3022.532 2873.463 52.83745311 30.83022980 10(1) 3018.374 2893.219 31.87283389 21.09042330 11(1) 3013.769 2827.611 29.71487327 42.76675521 12(1) 3006.715 2868.539 40.66420820 29.00762708 13(1) 3005.989 2863.118 8.28446910 8.87515194 14(1) 1509.171 1477.214 15.54693754 0.46498174 15(1) 1505.532 1459.282 5.08992699 7.33369139 16(1) 1504.350 1470.889 14.10199584 9.48109991 17(1) 1497.032 1458.291 13.87649426 12.00002911 18(1) 1455.257 1439.550 25.90773225 9.11554807 19(1) 1452.852 1408.813 9.79463478 6.36928888 20(1) 1449.787 1423.907 22.82940545 21.23646726 21(1) 1417.428 1388.526 3.24745770 1.86456688 22(1) 1350.926 1319.994 3.07972727 2.51445594 23(1) 1345.200 1315.675 4.87333482 3.78243512 24(1) 1287.655 1257.938 2.79985846 14.88959925 25(1) 1283.911 1252.034 25.19906324 20.58648409 26(1) 1276.305 1250.385 15.26129982 7.97705384 27(1) 1265.078 1241.704 4.70644328 2.67540321 28(1) 1225.483 1198.746 1.28397538 0.98396239 29(1) 1182.650 1153.659 12.21018273 4.71836776 30(1) 1104.925 1084.303 176.19616722 102.45174295 31(1) 1054.408 1038.441 48.34233737 30.17914150 32(1) 1026.627 1005.887 135.21811821 86.00250404 33(1) 1023.176 995.652 20.09066190 85.80595688 34(1) 981.373 968.505 27.59550544 24.21785310 35(1) 973.900 961.147 14.47728039 9.53834897 36(1) 954.076 936.504 4.63869425 3.58851604 37(1) 930.988 916.980 5.24671328 3.03125939 38(1) 865.100 848.959 129.38004500 197.03906013 39(1) 852.460 836.005 336.22312412 454.15034715 40(1) 849.388 832.861 154.48417060 1.61475723 41(1) 789.374 776.572 439.91171955 314.49186799 42(1) 721.180 711.787 110.49175060 98.71010573 43(1) 714.974 704.489 157.89150666 100.36091456 44(1) 705.271 691.279 324.49096607 82.24162276 45(1) 655.560 645.262 51.21238250 45.02803947 46(1) 591.521 582.695 23.62981839 18.39863382 47(1) 495.689 493.834 16.81514877 15.85496158 48(1) 444.557 439.098 172.95970569 167.02616793 49(1) 317.337 313.621 88.47302432 85.07263791 50(1) 276.940 268.408 37.63265324 18.28350285 51(1) 257.289 283.027 4.55816394 55.33178817 52(1) 255.205 252.143 81.32179362 73.36079600 53(1) 205.285 207.350 60.97939751 52.53108421 54(1) 168.924 154.679 35.27549574 26.61514943 55(1) 115.647 112.917 13.64123357 5.41078640 56(1) 75.051 52.485 36.98218191 10.10023508 57(1) 54.563 42.762 4.63400143 3.28299662 Overtones --------- Mode(n) E(harm) E(anharm) DS(anharm) 1(2) 6177.392 5852.963 0.17873963 2(2) 6169.879 5801.654 0.32673934 3(2) 6163.645 5807.777 0.30089069 4(2) 6151.449 5809.483 0.35131788 5(2) 6116.269 5843.820 0.00889609 6(2) 6106.494 5786.076 0.32345660 7(2) 6077.753 5667.563 0.22708708 8(2) 6056.189 5739.087 0.29903060 9(2) 6045.063 5728.230 0.00562741 10(2) 6036.749 5745.413 0.09927331 11(2) 6027.538 5700.212 0.34759791 12(2) 6013.431 5766.499 0.03347506 13(2) 6011.978 5757.658 0.05494488 14(2) 3018.341 2942.280 17.69684854 15(2) 3011.064 2937.926 7.65836709 16(2) 3008.699 2959.521 12.28941710 17(2) 2994.064 2921.026 36.73852863 18(2) 2910.514 2850.087 0.58202674 19(2) 2905.705 2828.777 1.34414511 20(2) 2899.574 2833.128 1.23006234 21(2) 2834.857 2747.656 3.32033168 22(2) 2701.852 2631.195 0.09377696 23(2) 2690.399 2617.718 0.45364410 24(2) 2575.311 2513.824 0.01737212 25(2) 2567.822 2501.652 0.05087791 26(2) 2552.609 2492.331 0.00360121 27(2) 2530.155 2477.175 0.06402738 28(2) 2450.965 2395.225 0.09276514 29(2) 2365.300 2302.148 0.01474186 30(2) 2209.850 2166.519 0.11505944 31(2) 2108.817 2075.849 0.07501673 32(2) 2053.255 1998.380 0.02177094 33(2) 2046.352 1987.361 0.00555177 34(2) 1962.746 1936.911 0.13155744 35(2) 1947.799 1922.259 0.12594728 36(2) 1908.152 1871.271 0.00005534 37(2) 1861.976 1834.150 0.02086725 38(2) 1730.200 1695.807 0.08954185 39(2) 1704.921 1670.254 0.21980657 40(2) 1698.777 1664.290 0.02097465 41(2) 1578.749 1551.198 0.37043109 42(2) 1442.360 1413.756 3.29871675 43(2) 1429.949 1405.407 1.49951571 44(2) 1410.543 1388.434 0.50545885 45(2) 1311.120 1289.476 0.69064767 46(2) 1183.043 1164.146 0.53285454 47(2) 991.379 988.100 0.29166939 48(2) 889.114 877.724 0.72840114 49(2) 634.673 626.659 0.63334964 50(2) 553.879 535.764 0.04468846 51(2) 514.578 492.722 0.55185104 52(2) 510.410 505.021 0.01994180 53(2) 410.570 410.198 0.09290682 54(2) 337.848 334.350 0.08704375 55(2) 231.294 229.822 0.17185034 56(2) 150.103 135.657 0.05276225 57(2) 109.127 89.453 0.04948509 Combination Bands ----------------- Mode(n) Mode(n) E(harm) E(anharm) DS(anharm) 2(1) 1(1) 6173.635 5900.394 0.00057682 3(1) 1(1) 6170.518 5897.232 0.00134412 3(1) 2(1) 6166.762 5886.774 0.01980375 4(1) 1(1) 6164.420 5867.465 0.16265574 4(1) 2(1) 6160.664 5886.836 0.00078155 4(1) 3(1) 6157.547 5883.219 0.00240487 5(1) 1(1) 6146.830 5875.429 0.00021719 5(1) 2(1) 6143.074 5861.120 0.02187982 5(1) 3(1) 6139.957 5853.785 0.04103969 5(1) 4(1) 6133.859 5861.483 0.00027842 6(1) 1(1) 6141.943 5879.040 0.00012568 6(1) 2(1) 6138.186 5869.220 0.00325239 6(1) 3(1) 6135.070 5862.374 0.00629090 6(1) 4(1) 6128.972 5865.103 0.00006748 6(1) 5(1) 6111.382 5776.949 0.20386402 7(1) 1(1) 6127.572 5839.682 0.06207631 7(1) 2(1) 6123.816 5843.879 0.00005620 7(1) 3(1) 6120.699 5840.452 0.00022663 7(1) 4(1) 6114.601 5830.758 0.03834189 7(1) 5(1) 6097.011 5818.229 0.00117985 7(1) 6(1) 6092.124 5821.810 0.00120031 8(1) 1(1) 6116.790 5861.197 0.00000118 8(1) 2(1) 6113.034 5852.929 0.00047157 8(1) 3(1) 6109.917 5790.116 0.15896216 8(1) 4(1) 6103.819 5847.169 0.00020571 8(1) 5(1) 6086.229 5819.540 0.06165509 8(1) 6(1) 6081.342 5818.214 0.05951176 8(1) 7(1) 6066.971 5804.060 0.00024897 9(1) 1(1) 6111.227 5780.725 0.02618259 9(1) 2(1) 6107.471 5828.798 0.00117282 9(1) 3(1) 6104.354 5825.221 0.00049364 9(1) 4(1) 6098.256 5738.837 0.12349747 9(1) 5(1) 6080.666 5803.344 0.00104058 9(1) 6(1) 6075.779 5806.940 0.00048575 9(1) 7(1) 6061.408 5774.815 0.02447034 9(1) 8(1) 6050.626 5789.066 0.00076876 10(1) 1(1) 6107.070 5849.186 0.00012651 10(1) 2(1) 6103.314 5807.695 0.09530693 10(1) 3(1) 6100.197 5837.675 0.00461180 10(1) 4(1) 6094.099 5835.284 0.00078791 10(1) 5(1) 6076.509 5800.281 0.10372600 10(1) 6(1) 6071.621 5800.701 0.07018039 10(1) 7(1) 6057.251 5791.355 0.00793645 10(1) 8(1) 6046.469 5801.568 0.00242742 10(1) 9(1) 6040.906 5777.078 0.00010404 11(1) 1(1) 6102.465 5838.984 0.00007158 11(1) 2(1) 6098.708 5825.089 0.03049810 11(1) 3(1) 6095.591 5826.785 0.00919193 11(1) 4(1) 6089.493 5825.032 0.00019282 11(1) 5(1) 6071.903 5762.804 0.07207251 11(1) 6(1) 6067.016 5780.614 0.18791794 11(1) 7(1) 6052.645 5781.536 0.00031827 11(1) 8(1) 6041.863 5789.464 0.01625297 11(1) 9(1) 6036.300 5766.885 0.00017953 11(1) 10(1) 6032.143 5739.815 0.12111936 12(1) 1(1) 6095.411 5833.009 0.00389832 12(1) 2(1) 6091.655 5828.257 0.00271176 12(1) 3(1) 6088.538 5822.636 0.01947096 12(1) 4(1) 6082.440 5820.724 0.01709574 12(1) 5(1) 6064.850 5787.067 0.08375496 12(1) 6(1) 6059.962 5801.685 0.02739027 12(1) 7(1) 6045.592 5719.870 0.16971111 12(1) 8(1) 6034.810 5787.078 0.00275232 12(1) 9(1) 6029.247 5763.664 0.01708546 12(1) 10(1) 6025.090 5775.797 0.00218694 12(1) 11(1) 6020.484 5748.990 0.05047419 13(1) 1(1) 6094.685 5831.732 0.00262625 13(1) 2(1) 6090.929 5826.040 0.00602113 13(1) 3(1) 6087.812 5820.742 0.00887784 13(1) 4(1) 6081.714 5819.473 0.00966282 13(1) 5(1) 6064.124 5781.535 0.10122221 13(1) 6(1) 6059.236 5799.085 0.03886485 13(1) 7(1) 6044.866 5730.613 0.14775246 13(1) 8(1) 6034.084 5784.601 0.00083699 13(1) 9(1) 6028.521 5762.028 0.01231539 13(1) 10(1) 6024.363 5771.206 0.01787272 13(1) 11(1) 6019.758 5741.013 0.05646467 13(1) 12(1) 6012.704 5697.907 0.01852320 14(1) 1(1) 4597.866 4421.316 0.16493310 14(1) 2(1) 4594.110 4420.410 0.00099455 14(1) 3(1) 4590.993 4416.734 0.00013648 14(1) 4(1) 4584.895 4404.654 0.13509172 14(1) 5(1) 4567.305 4394.691 0.00101615 14(1) 6(1) 4562.418 4398.343 0.00116185 14(1) 7(1) 4548.047 4372.419 0.02833421 14(1) 8(1) 4537.265 4380.579 0.00026158 14(1) 9(1) 4531.702 4339.329 0.15748240 14(1) 10(1) 4527.545 4369.045 0.00148043 14(1) 11(1) 4522.939 4359.487 0.00047462 14(1) 12(1) 4515.886 4355.405 0.00284924 14(1) 13(1) 4515.160 4353.149 0.00412467 15(1) 1(1) 4594.228 4420.646 0.00712217 15(1) 2(1) 4590.471 4412.929 0.01184568 15(1) 3(1) 4587.355 4409.052 0.01123061 15(1) 4(1) 4581.257 4406.991 0.01571314 15(1) 5(1) 4563.667 4380.108 0.12796049 15(1) 6(1) 4558.779 4391.014 0.16439981 15(1) 7(1) 4544.409 4363.949 0.00271564 15(1) 8(1) 4533.627 4374.935 0.01782814 15(1) 9(1) 4528.064 4349.735 0.01124418 15(1) 10(1) 4523.906 4359.692 0.04922185 15(1) 11(1) 4519.301 4340.328 0.12138806 15(1) 12(1) 4512.247 4343.899 0.00787007 15(1) 13(1) 4511.521 4340.684 0.01583606 15(1) 14(1) 3014.703 2939.135 15.74361799 16(1) 1(1) 4593.045 4413.539 0.13665237 16(1) 2(1) 4589.289 4414.201 0.00181642 16(1) 3(1) 4586.172 4410.489 0.00143984 16(1) 4(1) 4580.074 4400.945 0.23821167 16(1) 5(1) 4562.484 4388.218 0.00768095 16(1) 6(1) 4557.597 4392.122 0.00770497 16(1) 7(1) 4543.226 4363.672 0.02859341 16(1) 8(1) 4532.444 4374.433 0.00164558 16(1) 9(1) 4526.881 4332.453 0.16684030 16(1) 10(1) 4522.724 4363.498 0.00124137 16(1) 11(1) 4518.118 4353.269 0.00504428 16(1) 12(1) 4511.065 4348.149 0.00714101 16(1) 13(1) 4510.339 4348.796 0.00158490 16(1) 14(1) 3013.520 2932.994 6.78411523 16(1) 15(1) 3009.882 2930.468 17.41495114 17(1) 1(1) 4585.728 4412.880 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2304.645 2260.239 0.01267246 40(1) 19(1) 2302.241 2253.516 0.07148552 40(1) 20(1) 2299.175 2254.428 0.01724737 40(1) 21(1) 2266.817 2221.397 0.00277858 40(1) 22(1) 2200.314 2151.395 0.03873204 40(1) 23(1) 2194.588 2146.167 0.07483400 40(1) 24(1) 2137.044 2090.174 0.03183909 40(1) 25(1) 2133.300 2084.038 0.02272368 40(1) 26(1) 2125.693 2083.131 0.00386712 40(1) 27(1) 2114.466 2074.649 0.00036134 40(1) 28(1) 2074.871 2030.145 0.00645102 40(1) 29(1) 2032.038 1985.716 0.17271007 40(1) 30(1) 1954.313 1916.784 0.11217367 40(1) 31(1) 1903.797 1870.481 0.05220630 40(1) 32(1) 1876.016 1833.679 0.01405812 40(1) 33(1) 1872.565 1825.832 0.10229732 40(1) 34(1) 1830.761 1802.076 0.01756124 40(1) 35(1) 1823.288 1794.799 0.01653121 40(1) 36(1) 1803.464 1767.609 0.02663943 40(1) 37(1) 1780.376 1749.099 0.01135379 40(1) 38(1) 1714.488 1679.936 0.07685838 40(1) 39(1) 1701.849 1667.151 0.12829619 41(1) 1(1) 3878.070 3731.174 0.00488096 41(1) 2(1) 3874.314 3720.823 0.03733156 41(1) 3(1) 3871.197 3719.040 0.03565484 41(1) 4(1) 3865.099 3717.134 0.01281888 41(1) 5(1) 3847.509 3697.411 0.03944123 41(1) 6(1) 3842.621 3701.079 0.01528741 41(1) 7(1) 3828.251 3673.716 0.00217738 41(1) 8(1) 3817.469 3682.780 0.04487545 41(1) 9(1) 3811.906 3659.002 0.00892121 41(1) 10(1) 3807.749 3671.360 0.15521996 41(1) 11(1) 3803.143 3661.045 0.01099910 41(1) 12(1) 3796.090 3658.505 0.02816714 41(1) 13(1) 3795.363 3656.659 0.02795754 41(1) 14(1) 2298.545 2251.044 0.00280797 41(1) 15(1) 2294.906 2243.023 0.00586562 41(1) 16(1) 2293.724 2244.093 0.00684210 41(1) 17(1) 2286.406 2235.027 0.00066583 41(1) 18(1) 2244.631 2203.871 0.05349333 41(1) 19(1) 2242.227 2198.398 0.09572872 41(1) 20(1) 2239.161 2196.876 0.03809842 41(1) 21(1) 2206.803 2165.227 0.00729473 41(1) 22(1) 2140.300 2096.449 0.03286741 41(1) 23(1) 2134.574 2091.724 0.03357913 41(1) 24(1) 2077.030 2034.738 0.02013100 41(1) 25(1) 2073.286 2029.008 0.05261380 41(1) 26(1) 2065.679 2026.853 0.08040775 41(1) 27(1) 2054.452 2018.401 0.00317635 41(1) 28(1) 2014.857 1974.774 0.03072839 41(1) 29(1) 1972.024 1930.064 0.18044935 41(1) 30(1) 1894.299 1860.957 0.11866231 41(1) 31(1) 1843.783 1815.006 0.05997291 41(1) 32(1) 1816.002 1778.123 0.01609272 41(1) 33(1) 1812.551 1772.303 0.04245064 41(1) 34(1) 1770.747 1745.916 0.06980308 41(1) 35(1) 1763.274 1738.663 0.00607490 41(1) 36(1) 1743.450 1713.013 0.00960258 41(1) 37(1) 1720.363 1693.604 0.07755968 41(1) 38(1) 1654.474 1624.591 0.12375735 41(1) 39(1) 1641.835 1610.545 0.33857678 41(1) 40(1) 1638.763 1608.574 0.14382160 42(1) 1(1) 3809.876 3663.372 0.00596500 42(1) 2(1) 3806.119 3655.037 0.00790369 42(1) 3(1) 3803.002 3649.191 0.06678310 42(1) 4(1) 3796.905 3649.348 0.00300576 42(1) 5(1) 3779.314 3629.498 0.04981889 42(1) 6(1) 3774.427 3633.201 0.01034310 42(1) 7(1) 3760.056 3606.136 0.01534690 42(1) 8(1) 3749.275 3616.307 0.09414066 42(1) 9(1) 3743.711 3591.229 0.00479239 42(1) 10(1) 3739.554 3603.899 0.00560737 42(1) 11(1) 3734.949 3593.366 0.00551661 42(1) 12(1) 3727.895 3590.966 0.05409769 42(1) 13(1) 3727.169 3589.161 0.02306439 42(1) 14(1) 2230.351 2182.699 0.00146920 42(1) 15(1) 2226.712 2174.880 0.01644046 42(1) 16(1) 2225.530 2176.424 0.00797800 42(1) 17(1) 2218.212 2167.126 0.00364449 42(1) 18(1) 2176.437 2136.903 0.19415964 42(1) 19(1) 2174.032 2132.418 0.06969600 42(1) 20(1) 2170.967 2130.812 0.02440559 42(1) 21(1) 2138.608 2097.387 0.00598697 42(1) 22(1) 2072.106 2028.790 0.03072206 42(1) 23(1) 2066.380 2024.084 0.01405419 42(1) 24(1) 2008.835 1967.155 0.02590709 42(1) 25(1) 2005.091 1960.125 0.19421966 42(1) 26(1) 1997.485 1958.411 0.25395895 42(1) 27(1) 1986.258 1950.575 0.01652888 42(1) 28(1) 1946.662 1907.043 0.04725182 42(1) 29(1) 1903.830 1861.918 0.53934790 42(1) 30(1) 1826.105 1793.501 0.15226232 42(1) 31(1) 1775.588 1747.266 0.10632207 42(1) 32(1) 1747.807 1710.258 0.04130367 42(1) 33(1) 1744.356 1704.544 0.14042970 42(1) 34(1) 1702.553 1678.398 0.03135635 42(1) 35(1) 1695.080 1670.616 0.02017561 42(1) 36(1) 1675.256 1645.228 0.01274643 42(1) 37(1) 1652.168 1626.044 0.11172002 42(1) 38(1) 1586.280 1557.384 0.04830734 42(1) 39(1) 1573.640 1543.881 0.08685407 42(1) 40(1) 1570.568 1541.209 0.09118758 42(1) 41(1) 1510.554 1485.410 1.33216964 43(1) 1(1) 3803.670 3658.185 0.07029155 43(1) 2(1) 3799.914 3649.759 0.06307499 43(1) 3(1) 3796.797 3647.369 0.00095020 43(1) 4(1) 3790.699 3644.407 0.03522335 43(1) 5(1) 3773.109 3625.457 0.02000054 43(1) 6(1) 3768.221 3629.018 0.00479463 43(1) 7(1) 3753.851 3598.721 0.02262463 43(1) 8(1) 3743.069 3611.128 0.00565880 43(1) 9(1) 3737.506 3586.437 0.01018992 43(1) 10(1) 3733.349 3597.951 0.07075232 43(1) 11(1) 3728.743 3588.830 0.02595379 43(1) 12(1) 3721.690 3585.181 0.07043349 43(1) 13(1) 3720.963 3583.612 0.05513981 43(1) 14(1) 2224.145 2178.061 0.03361863 43(1) 15(1) 2220.506 2171.503 0.01855903 43(1) 16(1) 2219.324 2171.399 0.01591382 43(1) 17(1) 2212.006 2162.699 0.00318051 43(1) 18(1) 2170.231 2134.170 0.14688810 43(1) 19(1) 2167.827 2126.993 0.04433058 43(1) 20(1) 2164.761 2126.445 0.08692951 43(1) 21(1) 2132.403 2093.089 0.05725808 43(1) 22(1) 2065.900 2024.334 0.00844225 43(1) 23(1) 2060.174 2019.568 0.00606994 43(1) 24(1) 2002.630 1962.986 0.01999596 43(1) 25(1) 1998.886 1956.958 0.00615146 43(1) 26(1) 1991.279 1954.945 0.13154458 43(1) 27(1) 1980.052 1945.563 0.05646587 43(1) 28(1) 1940.457 1903.135 0.01944563 43(1) 29(1) 1897.624 1858.345 0.00608563 43(1) 30(1) 1819.899 1789.074 0.01392304 43(1) 31(1) 1769.383 1743.034 0.02103925 43(1) 32(1) 1741.602 1706.221 0.03904746 43(1) 33(1) 1738.151 1700.508 0.01585646 43(1) 34(1) 1696.347 1675.650 0.01577820 43(1) 35(1) 1688.874 1667.502 0.14998725 43(1) 36(1) 1669.050 1640.953 0.00635694 43(1) 37(1) 1645.963 1621.725 0.07257059 43(1) 38(1) 1580.074 1552.947 0.03231289 43(1) 39(1) 1567.435 1540.023 0.15878069 43(1) 40(1) 1564.363 1536.992 0.10969194 43(1) 41(1) 1504.349 1479.895 4.95093778 43(1) 42(1) 1436.154 1412.211 0.41641371 44(1) 1(1) 3793.967 3649.328 0.01271874 44(1) 2(1) 3790.211 3640.748 0.00707408 44(1) 3(1) 3787.094 3636.975 0.12305607 44(1) 4(1) 3780.996 3635.480 0.00407329 44(1) 5(1) 3763.406 3615.642 0.04852115 44(1) 6(1) 3758.518 3619.117 0.01648208 44(1) 7(1) 3744.148 3591.975 0.01307435 44(1) 8(1) 3733.366 3599.328 0.12238485 44(1) 9(1) 3727.803 3577.346 0.00186252 44(1) 10(1) 3723.646 3590.208 0.02164831 44(1) 11(1) 3719.040 3579.649 0.02178652 44(1) 12(1) 3711.987 3576.659 0.04127259 44(1) 13(1) 3711.261 3574.835 0.04485854 44(1) 14(1) 2214.442 2168.739 0.00435825 44(1) 15(1) 2210.803 2161.420 0.07424743 44(1) 16(1) 2209.621 2162.587 0.00960384 44(1) 17(1) 2202.303 2153.151 0.00912651 44(1) 18(1) 2160.529 2122.034 0.02739377 44(1) 19(1) 2158.124 2117.032 0.16591718 44(1) 20(1) 2155.058 2117.415 0.08246860 44(1) 21(1) 2122.700 2083.618 0.01153746 44(1) 22(1) 2056.197 2014.240 0.00529965 44(1) 23(1) 2050.471 2010.410 0.00490791 44(1) 24(1) 1992.927 1953.434 0.02731291 44(1) 25(1) 1989.183 1947.552 0.03768101 44(1) 26(1) 1981.576 1944.876 0.16971948 44(1) 27(1) 1970.349 1936.835 0.03666598 44(1) 28(1) 1930.754 1893.780 0.03063400 44(1) 29(1) 1887.921 1848.548 0.13010695 44(1) 30(1) 1810.196 1779.709 0.04636642 44(1) 31(1) 1759.680 1734.082 0.03728982 44(1) 32(1) 1731.899 1696.612 0.03513659 44(1) 33(1) 1728.448 1691.202 0.03412316 44(1) 34(1) 1686.644 1664.768 0.04053422 44(1) 35(1) 1679.171 1657.496 0.00064213 44(1) 36(1) 1659.348 1630.613 0.06934019 44(1) 37(1) 1636.260 1612.734 0.02720328 44(1) 38(1) 1570.372 1543.393 0.06835055 44(1) 39(1) 1557.732 1530.678 0.17371769 44(1) 40(1) 1554.660 1527.710 0.19460649 44(1) 41(1) 1494.646 1471.740 2.57793923 44(1) 42(1) 1426.451 1400.929 0.47329707 44(1) 43(1) 1420.246 1398.191 0.48535035 45(1) 1(1) 3744.256 3599.270 0.07736831 45(1) 2(1) 3740.500 3591.715 0.03757201 45(1) 3(1) 3737.383 3588.322 0.01019689 45(1) 4(1) 3731.285 3585.499 0.00405736 45(1) 5(1) 3713.695 3566.069 0.00632488 45(1) 6(1) 3708.807 3569.551 0.00968938 45(1) 7(1) 3694.437 3540.490 0.08194289 45(1) 8(1) 3683.655 3551.750 0.01643713 45(1) 9(1) 3678.092 3527.464 0.01002233 45(1) 10(1) 3673.934 3538.473 0.12000254 45(1) 11(1) 3669.329 3529.366 0.01345107 45(1) 12(1) 3662.275 3525.861 0.04349643 45(1) 13(1) 3661.549 3524.242 0.04592984 45(1) 14(1) 2164.731 2118.426 0.01733850 45(1) 15(1) 2161.092 2110.933 0.02651545 45(1) 16(1) 2159.910 2112.058 0.01603267 45(1) 17(1) 2152.592 2103.450 0.00117481 45(1) 18(1) 2110.817 2073.488 0.05370382 45(1) 19(1) 2108.412 2067.843 0.00825148 45(1) 20(1) 2105.347 2067.060 0.23582367 45(1) 21(1) 2072.988 2033.931 0.02781117 45(1) 22(1) 2006.486 1964.617 0.00129855 45(1) 23(1) 2000.760 1960.474 0.00076768 45(1) 24(1) 1943.216 1903.811 0.10301057 45(1) 25(1) 1939.471 1897.673 0.06955461 45(1) 26(1) 1931.865 1896.189 0.15391659 45(1) 27(1) 1920.638 1886.731 0.13833388 45(1) 28(1) 1881.043 1844.023 0.03143714 45(1) 29(1) 1838.210 1798.331 0.19724676 45(1) 30(1) 1760.485 1729.825 0.04126936 45(1) 31(1) 1709.969 1683.668 0.02514907 45(1) 32(1) 1682.187 1646.941 0.06233168 45(1) 33(1) 1678.736 1641.338 0.00815355 45(1) 34(1) 1636.933 1616.387 0.27420500 45(1) 35(1) 1629.460 1608.925 0.03593819 45(1) 36(1) 1609.636 1582.360 0.08129660 45(1) 37(1) 1586.548 1562.662 0.04550027 45(1) 38(1) 1520.660 1494.429 0.25858548 45(1) 39(1) 1508.021 1482.278 3.05377550 45(1) 40(1) 1504.948 1478.069 3.20847576 45(1) 41(1) 1444.935 1415.995 11.41069835 45(1) 42(1) 1376.740 1353.833 0.31953522 45(1) 43(1) 1370.534 1347.618 0.35312754 45(1) 44(1) 1360.832 1338.882 0.20916153 46(1) 1(1) 3680.217 3537.075 0.00037373 46(1) 2(1) 3676.461 3529.483 0.02690935 46(1) 3(1) 3673.344 3525.452 0.03785518 46(1) 4(1) 3667.246 3522.973 0.00450180 46(1) 5(1) 3649.656 3503.527 0.03611646 46(1) 6(1) 3644.768 3507.005 0.01118003 46(1) 7(1) 3630.398 3479.888 0.00230569 46(1) 8(1) 3619.616 3487.674 0.03346224 46(1) 9(1) 3614.053 3464.907 0.00824336 46(1) 10(1) 3609.896 3476.116 0.05088548 46(1) 11(1) 3605.290 3466.802 0.00418134 46(1) 12(1) 3598.237 3464.734 0.05571534 46(1) 13(1) 3597.510 3462.856 0.01531707 46(1) 14(1) 2100.692 2056.175 0.00287119 46(1) 15(1) 2097.053 2048.629 0.00112819 46(1) 16(1) 2095.871 2049.864 0.01080870 46(1) 17(1) 2088.553 2040.964 0.01594790 46(1) 18(1) 2046.778 2011.369 0.18382620 46(1) 19(1) 2044.374 2003.384 0.02324468 46(1) 20(1) 2041.308 2006.072 0.08915058 46(1) 21(1) 2008.950 1971.180 0.00165473 46(1) 22(1) 1942.447 1902.608 0.00098326 46(1) 23(1) 1936.721 1897.900 0.00489426 46(1) 24(1) 1879.177 1841.119 0.09497582 46(1) 25(1) 1875.432 1834.541 0.25836691 46(1) 26(1) 1867.826 1832.418 0.55672281 46(1) 27(1) 1856.599 1824.530 0.00565696 46(1) 28(1) 1817.004 1781.197 0.05399331 46(1) 29(1) 1774.171 1735.835 0.16048299 46(1) 30(1) 1696.446 1666.907 0.06203380 46(1) 31(1) 1645.930 1621.190 0.06262207 46(1) 32(1) 1618.149 1583.128 0.09403979 46(1) 33(1) 1614.697 1578.335 0.02978743 46(1) 34(1) 1572.894 1551.947 0.12261098 46(1) 35(1) 1565.421 1544.690 0.29795630 46(1) 36(1) 1545.597 1519.430 0.02101450 46(1) 37(1) 1522.509 1500.988 0.23611132 46(1) 38(1) 1456.621 1431.355 4.09069633 46(1) 39(1) 1443.982 1416.102 11.29164408 46(1) 40(1) 1440.910 1414.217 4.07519979 46(1) 41(1) 1380.896 1358.496 0.67520978 46(1) 42(1) 1312.701 1292.310 4.05541719 46(1) 43(1) 1306.496 1287.253 1.80851239 46(1) 44(1) 1296.793 1277.246 1.32409017 46(1) 45(1) 1247.081 1226.189 0.99503048 47(1) 1(1) 3584.385 3448.291 0.00048490 47(1) 2(1) 3580.629 3440.259 0.05321734 47(1) 3(1) 3577.512 3436.654 0.08310713 47(1) 4(1) 3571.414 3434.297 0.00073330 47(1) 5(1) 3553.824 3414.331 0.20558576 47(1) 6(1) 3548.936 3417.993 0.18443917 47(1) 7(1) 3534.566 3391.100 0.00170476 47(1) 8(1) 3523.784 3400.448 0.00925361 47(1) 9(1) 3518.221 3376.162 0.00068650 47(1) 10(1) 3514.064 3388.711 0.00241438 47(1) 11(1) 3509.458 3378.048 0.02694330 47(1) 12(1) 3502.405 3375.689 0.01738381 47(1) 13(1) 3501.678 3373.801 0.01804855 47(1) 14(1) 2004.860 1967.688 0.00411785 47(1) 15(1) 2001.221 1960.874 0.30979944 47(1) 16(1) 2000.039 1961.518 0.01177815 47(1) 17(1) 1992.721 1952.384 0.00564125 47(1) 18(1) 1950.946 1921.219 0.00934774 47(1) 19(1) 1948.542 1914.670 0.04968538 47(1) 20(1) 1945.476 1915.968 0.02379258 47(1) 21(1) 1913.118 1882.424 0.00039868 47(1) 22(1) 1846.615 1815.144 0.06752910 47(1) 23(1) 1840.889 1808.396 0.06284636 47(1) 24(1) 1783.345 1751.960 0.01936958 47(1) 25(1) 1779.601 1746.111 0.10819322 47(1) 26(1) 1771.994 1744.329 0.03218955 47(1) 27(1) 1760.767 1735.737 0.00169395 47(1) 28(1) 1721.172 1692.735 0.00551093 47(1) 29(1) 1678.339 1647.342 0.10136310 47(1) 30(1) 1600.614 1577.977 0.00204520 47(1) 31(1) 1550.098 1532.305 0.00156950 47(1) 32(1) 1522.317 1495.094 0.00234460 47(1) 33(1) 1518.865 1488.627 0.05052696 47(1) 34(1) 1477.062 1463.105 0.06062610 47(1) 35(1) 1469.589 1455.864 0.01876084 47(1) 36(1) 1449.765 1429.961 0.17605356 47(1) 37(1) 1426.677 1410.247 0.56262593 47(1) 38(1) 1360.789 1341.935 0.04652859 47(1) 39(1) 1348.150 1328.281 0.89163485 47(1) 40(1) 1345.078 1326.028 0.24345953 47(1) 41(1) 1285.064 1271.159 2.76588442 47(1) 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1594.617 0.01904878 54(1) 19(1) 1621.776 1587.818 0.04275787 54(1) 20(1) 1618.711 1589.603 0.01167045 54(1) 21(1) 1586.352 1555.859 0.00685890 54(1) 22(1) 1519.850 1486.595 0.00178915 54(1) 23(1) 1514.124 1481.858 0.00893628 54(1) 24(1) 1456.579 1425.397 1.24255273 54(1) 25(1) 1452.835 1419.304 0.11760861 54(1) 26(1) 1445.229 1416.725 0.77752608 54(1) 27(1) 1434.002 1408.010 0.53124249 54(1) 28(1) 1394.407 1365.398 0.01294721 54(1) 29(1) 1351.574 1320.596 0.01143005 54(1) 30(1) 1273.849 1250.976 0.47524389 54(1) 31(1) 1223.332 1204.844 0.04660209 54(1) 32(1) 1195.551 1168.492 0.01227417 54(1) 33(1) 1192.100 1162.760 0.02400383 54(1) 34(1) 1150.297 1136.563 0.06655532 54(1) 35(1) 1142.824 1129.724 0.26374634 54(1) 36(1) 1123.000 1103.337 1.18237343 54(1) 37(1) 1099.912 1083.590 0.67518525 54(1) 38(1) 1034.024 1015.168 0.39158818 54(1) 39(1) 1021.384 1002.199 2.70693787 54(1) 40(1) 1018.312 999.358 0.23708462 54(1) 41(1) 958.298 942.783 0.97736313 54(1) 42(1) 890.104 875.270 2.13042424 54(1) 43(1) 883.898 871.197 3.08004970 54(1) 44(1) 874.195 861.739 2.50293165 54(1) 45(1) 824.484 811.788 1.78535539 54(1) 46(1) 760.445 749.012 2.65134352 54(1) 47(1) 664.613 660.511 0.13482878 54(1) 48(1) 613.481 605.543 0.21340097 54(1) 49(1) 486.261 479.798 0.01465226 54(1) 50(1) 445.864 435.378 0.03940078 54(1) 51(1) 426.213 412.766 0.56960805 54(1) 52(1) 424.129 419.802 0.09019711 54(1) 53(1) 374.209 371.695 0.00354790 55(1) 1(1) 3204.343 3069.574 0.03554444 55(1) 2(1) 3200.587 3061.690 0.00713695 55(1) 3(1) 3197.470 3057.989 0.06039161 55(1) 4(1) 3191.372 3055.315 0.11441372 55(1) 5(1) 3173.782 3035.953 0.06340350 55(1) 6(1) 3168.894 3039.493 0.00907885 55(1) 7(1) 3154.524 3012.139 0.07956780 55(1) 8(1) 3143.742 3021.684 0.00283826 55(1) 9(1) 3138.179 2997.238 0.05011976 55(1) 10(1) 3134.021 3009.912 0.04272881 55(1) 11(1) 3129.416 2999.562 0.01512961 55(1) 12(1) 3122.362 2996.975 0.05881313 55(1) 13(1) 3121.636 2995.154 0.06380262 55(1) 14(1) 1624.818 1589.135 0.01211642 55(1) 15(1) 1621.179 1581.675 0.00163006 55(1) 16(1) 1619.997 1582.825 0.03656536 55(1) 17(1) 1612.679 1573.388 0.00901120 55(1) 18(1) 1570.904 1542.921 0.04170580 55(1) 19(1) 1568.499 1535.970 0.01333677 55(1) 20(1) 1565.434 1538.039 0.01012267 55(1) 21(1) 1533.075 1503.964 0.16268715 55(1) 22(1) 1466.573 1434.979 0.01546835 55(1) 23(1) 1460.847 1430.160 0.00915689 55(1) 24(1) 1403.303 1373.813 0.03402135 55(1) 25(1) 1399.558 1367.616 0.02172375 55(1) 26(1) 1391.952 1365.904 0.06889805 55(1) 27(1) 1380.725 1357.996 0.01739682 55(1) 28(1) 1341.130 1313.930 0.00761901 55(1) 29(1) 1298.297 1269.053 0.02428028 55(1) 30(1) 1220.572 1199.513 0.03345098 55(1) 31(1) 1170.056 1153.327 0.03518634 55(1) 32(1) 1142.274 1116.038 0.02464152 55(1) 33(1) 1138.823 1110.770 0.00487923 55(1) 34(1) 1097.020 1084.513 0.21591689 55(1) 35(1) 1089.547 1077.438 0.29543227 55(1) 36(1) 1069.723 1051.637 0.17674972 55(1) 37(1) 1046.635 1031.972 0.01956196 55(1) 38(1) 980.747 963.409 0.02877941 55(1) 39(1) 968.107 950.753 0.24692936 55(1) 40(1) 965.035 947.904 0.08151474 55(1) 41(1) 905.021 891.377 0.14066550 55(1) 42(1) 836.827 823.874 3.11735861 55(1) 43(1) 830.621 819.560 0.61590745 55(1) 44(1) 820.919 809.839 0.44498336 55(1) 45(1) 771.207 760.014 1.74794765 55(1) 46(1) 707.168 698.680 18.00809503 55(1) 47(1) 611.336 608.899 0.06743721 55(1) 48(1) 560.204 553.603 0.29096831 55(1) 49(1) 432.984 428.568 0.06315606 55(1) 50(1) 392.587 383.790 0.14154201 55(1) 51(1) 372.936 362.459 0.00388195 55(1) 52(1) 370.852 368.542 0.05148964 55(1) 53(1) 320.932 319.832 0.00309582 55(1) 54(1) 284.571 280.927 0.08545121 56(1) 1(1) 3163.747 3023.362 0.16779749 56(1) 2(1) 3159.991 3015.505 0.04743188 56(1) 3(1) 3156.874 3012.264 0.05565710 56(1) 4(1) 3150.776 3009.317 0.23801536 56(1) 5(1) 3133.186 2990.125 0.02387548 56(1) 6(1) 3128.298 2993.659 0.12564800 56(1) 7(1) 3113.928 2966.290 0.09505054 56(1) 8(1) 3103.146 2975.968 0.00835880 56(1) 9(1) 3097.583 2951.172 0.49259235 56(1) 10(1) 3093.426 2964.120 0.04436652 56(1) 11(1) 3088.820 2953.781 0.14220516 56(1) 12(1) 3081.767 2951.229 1.09928423 56(1) 13(1) 3081.041 2949.321 1.90283836 56(1) 14(1) 1584.222 1544.082 0.17479226 56(1) 15(1) 1580.583 1535.702 0.00511802 56(1) 16(1) 1579.401 1537.382 0.09997697 56(1) 17(1) 1572.083 1527.279 0.00715005 56(1) 18(1) 1530.309 1497.244 0.04591993 56(1) 19(1) 1527.904 1489.994 0.04956686 56(1) 20(1) 1524.838 1492.662 0.01920860 56(1) 21(1) 1492.480 1457.684 0.51856827 56(1) 22(1) 1425.977 1388.716 0.00677937 56(1) 23(1) 1420.251 1383.954 0.00370465 56(1) 24(1) 1362.707 1327.612 0.00188443 56(1) 25(1) 1358.963 1321.413 0.00310259 56(1) 26(1) 1351.356 1320.382 0.01021597 56(1) 27(1) 1340.129 1312.395 0.01411371 56(1) 28(1) 1300.534 1267.693 0.09960651 56(1) 29(1) 1257.701 1223.318 0.09888843 56(1) 30(1) 1179.976 1153.245 2.65627115 56(1) 31(1) 1129.460 1107.422 0.13805268 56(1) 32(1) 1101.679 1070.292 6.78302303 56(1) 33(1) 1098.228 1064.577 0.01520484 56(1) 34(1) 1056.424 1038.671 0.44204909 56(1) 35(1) 1048.951 1031.476 0.04577841 56(1) 36(1) 1029.128 1005.272 0.24503183 56(1) 37(1) 1006.040 985.321 0.08522625 56(1) 38(1) 940.152 917.656 0.47292687 56(1) 39(1) 927.512 904.243 0.34039833 56(1) 40(1) 924.440 901.231 0.05321309 56(1) 41(1) 864.426 845.960 3.83499305 56(1) 42(1) 796.231 777.800 27.86566558 56(1) 43(1) 790.026 772.905 38.69952674 56(1) 44(1) 780.323 762.845 46.15710446 56(1) 45(1) 730.612 714.179 1.35245557 56(1) 46(1) 666.573 651.987 0.57687634 56(1) 47(1) 570.741 562.409 0.22838911 56(1) 48(1) 519.609 507.752 0.22212458 56(1) 49(1) 392.388 381.707 0.10986430 56(1) 50(1) 351.991 336.835 0.79458111 56(1) 51(1) 332.341 316.243 0.16090760 56(1) 52(1) 330.257 322.131 0.90216430 56(1) 53(1) 280.337 273.440 0.01927581 56(1) 54(1) 243.975 234.821 0.03807593 56(1) 55(1) 190.699 183.015 0.08307184 57(1) 1(1) 3143.259 3000.595 0.11770168 57(1) 2(1) 3139.503 2992.832 0.05011935 57(1) 3(1) 3136.386 2989.128 0.04918870 57(1) 4(1) 3130.288 2986.382 0.03416069 57(1) 5(1) 3112.698 2967.287 0.08135987 57(1) 6(1) 3107.810 2970.917 0.19195295 57(1) 7(1) 3093.440 2943.255 0.15995931 57(1) 8(1) 3082.658 2953.091 4.68348600 57(1) 9(1) 3077.095 2928.168 0.01577393 57(1) 10(1) 3072.938 2940.992 0.16832774 57(1) 11(1) 3068.332 2930.853 0.03429274 57(1) 12(1) 3061.279 2928.379 0.96539058 57(1) 13(1) 3060.552 2926.575 0.52397601 57(1) 14(1) 1563.734 1521.089 0.05810482 57(1) 15(1) 1560.095 1513.029 0.00560357 57(1) 16(1) 1558.913 1515.055 0.02133705 57(1) 17(1) 1551.595 1504.698 0.00707012 57(1) 18(1) 1509.820 1474.857 0.00227437 57(1) 19(1) 1507.416 1467.097 0.01292747 57(1) 20(1) 1504.350 1470.153 1.43481146 57(1) 21(1) 1471.992 1435.274 0.12868478 57(1) 22(1) 1405.489 1366.137 0.00663462 57(1) 23(1) 1399.763 1361.310 0.01229869 57(1) 24(1) 1342.219 1305.258 0.00909605 57(1) 25(1) 1338.475 1298.779 0.03004325 57(1) 26(1) 1330.868 1298.030 0.02762369 57(1) 27(1) 1319.641 1290.325 0.02757255 57(1) 28(1) 1280.046 1244.662 0.03676308 57(1) 29(1) 1237.213 1200.484 0.04816794 57(1) 30(1) 1159.488 1130.861 0.13670956 57(1) 31(1) 1108.972 1084.632 0.08062626 57(1) 32(1) 1081.191 1047.523 0.02325534 57(1) 33(1) 1077.739 1041.989 0.06003314 57(1) 34(1) 1035.936 1015.865 0.08836581 57(1) 35(1) 1028.463 1009.056 14.02277293 57(1) 36(1) 1008.639 982.359 0.05756872 57(1) 37(1) 985.551 963.331 0.08383411 57(1) 38(1) 919.663 894.538 0.06174801 57(1) 39(1) 907.024 882.009 0.12307073 57(1) 40(1) 903.952 878.694 0.03005261 57(1) 41(1) 843.938 822.713 5.57294789 57(1) 42(1) 775.743 755.093 2.80269869 57(1) 43(1) 769.538 750.436 0.13957290 57(1) 44(1) 759.835 739.690 3.37360422 57(1) 45(1) 710.123 691.927 64.31769221 57(1) 46(1) 646.085 627.695 1.70140288 57(1) 47(1) 550.253 539.511 0.03368378 57(1) 48(1) 499.120 485.117 2.98857462 57(1) 49(1) 371.900 358.948 0.26757413 57(1) 50(1) 331.503 314.247 2.62080465 57(1) 51(1) 311.852 292.695 0.00677642 57(1) 52(1) 309.769 299.853 0.73514252 57(1) 53(1) 259.849 250.865 0.01721938 57(1) 54(1) 223.487 210.395 0.03263103 57(1) 55(1) 170.210 159.910 0.02455942 57(1) 56(1) 129.615 111.152 0.00714751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000070 RMS 0.000000017 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 --- 0.00097 0.00143 0.00204 0.00333 0.01003 Eigenvalues --- 0.01073 0.01924 0.02508 0.03062 0.03491 Eigenvalues --- 0.03594 0.03684 0.03796 0.03956 0.04107 Eigenvalues --- 0.04230 0.04586 0.04658 0.04730 0.04779 Eigenvalues --- 0.05157 0.05546 0.05858 0.06481 0.06656 Eigenvalues --- 0.07170 0.08154 0.08341 0.09498 0.09723 Eigenvalues --- 0.11830 0.12238 0.14961 0.15665 0.15905 Eigenvalues --- 0.16036 0.17818 0.18633 0.20656 0.23823 Eigenvalues --- 0.24074 0.25393 0.28327 0.28909 0.32071 Eigenvalues --- 0.32165 0.32222 0.32516 0.32719 0.32799 Eigenvalues --- 0.32992 0.33096 0.33105 0.33347 0.33670 Eigenvalues --- 0.33757 0.34196 Angle between quadratic step and forces= 66.79 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000812 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.56326 0.00000 0.00000 -0.00000 -0.00000 3.56326 R2 2.92665 0.00000 0.00000 0.00000 0.00000 2.92665 R3 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R4 2.07100 0.00000 0.00000 0.00000 0.00000 2.07100 R5 3.56602 0.00000 0.00000 0.00000 0.00000 3.56602 R6 3.08038 -0.00000 0.00000 -0.00000 -0.00000 3.08038 R7 3.54167 0.00000 0.00000 0.00000 0.00000 3.54167 R8 2.92928 -0.00000 0.00000 -0.00000 -0.00000 2.92928 R9 2.06916 -0.00000 0.00000 -0.00000 -0.00000 2.06916 R10 2.06296 -0.00000 0.00000 -0.00000 -0.00000 2.06296 R11 2.91430 -0.00000 0.00000 -0.00000 -0.00000 2.91430 R12 2.07084 0.00000 0.00000 0.00000 0.00000 2.07084 R13 2.06591 -0.00000 0.00000 -0.00000 -0.00000 2.06591 R14 2.06620 0.00000 0.00000 0.00000 0.00000 2.06620 R15 2.06996 -0.00000 0.00000 -0.00000 -0.00000 2.06996 R16 2.90681 0.00000 0.00000 0.00000 0.00000 2.90681 R17 2.07074 0.00000 0.00000 0.00000 0.00000 2.07074 R18 2.07214 0.00000 0.00000 0.00000 0.00000 2.07214 R19 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R20 2.06521 0.00000 0.00000 0.00000 0.00000 2.06521 R21 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 A1 1.80082 -0.00000 0.00000 -0.00000 -0.00000 1.80082 A2 1.99431 0.00000 0.00000 0.00000 0.00000 1.99431 A3 1.91469 0.00000 0.00000 -0.00000 -0.00000 1.91469 A4 1.96630 0.00000 0.00000 0.00000 0.00000 1.96630 A5 1.92039 -0.00000 0.00000 -0.00000 -0.00000 1.92038 A6 1.86720 -0.00000 0.00000 -0.00000 -0.00000 1.86720 A7 1.68345 -0.00000 0.00000 -0.00000 -0.00000 1.68345 A8 1.91863 0.00000 0.00000 0.00000 0.00000 1.91863 A9 2.03998 -0.00000 0.00000 -0.00000 -0.00000 2.03998 A10 1.91585 0.00000 0.00000 -0.00000 -0.00000 1.91585 A11 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 A12 1.85902 0.00000 0.00000 0.00000 0.00000 1.85902 A13 1.81069 0.00000 0.00000 0.00000 0.00000 1.81069 A14 1.89546 -0.00000 0.00000 -0.00000 -0.00000 1.89546 A15 2.00425 0.00000 0.00000 -0.00000 -0.00000 2.00425 A16 1.92690 -0.00000 0.00000 0.00000 0.00000 1.92690 A17 1.96090 -0.00000 0.00000 -0.00000 -0.00000 1.96090 A18 1.86525 0.00000 0.00000 0.00000 0.00000 1.86525 A19 1.90317 0.00000 0.00000 0.00000 0.00000 1.90317 A20 1.90835 0.00000 0.00000 0.00000 0.00000 1.90835 A21 1.95205 0.00000 0.00000 0.00000 0.00000 1.95205 A22 1.89949 -0.00000 0.00000 -0.00000 -0.00000 1.89949 A23 1.94059 -0.00000 0.00000 0.00000 0.00000 1.94059 A24 1.85902 0.00000 0.00000 -0.00000 -0.00000 1.85902 A25 1.89709 -0.00000 0.00000 -0.00000 -0.00000 1.89709 A26 1.95492 -0.00000 0.00000 -0.00000 -0.00000 1.95492 A27 1.90661 -0.00000 0.00000 -0.00000 -0.00000 1.90661 A28 1.93976 0.00000 0.00000 0.00000 0.00000 1.93976 A29 1.90305 0.00000 0.00000 0.00000 0.00000 1.90305 A30 1.86150 -0.00000 0.00000 0.00000 0.00000 1.86150 A31 2.00342 0.00000 0.00000 0.00000 0.00000 2.00342 A32 1.88403 -0.00000 0.00000 -0.00000 -0.00000 1.88403 A33 1.88110 0.00000 0.00000 0.00000 0.00000 1.88110 A34 1.91898 -0.00000 0.00000 -0.00000 -0.00000 1.91898 A35 1.92367 -0.00000 0.00000 -0.00000 -0.00000 1.92367 A36 1.84547 0.00000 0.00000 -0.00000 -0.00000 1.84547 A37 1.94161 -0.00000 0.00000 0.00000 0.00000 1.94161 A38 1.94408 -0.00000 0.00000 -0.00000 -0.00000 1.94408 A39 1.94729 -0.00000 0.00000 -0.00000 -0.00000 1.94729 A40 1.87771 0.00000 0.00000 -0.00000 -0.00000 1.87771 A41 1.87563 0.00000 0.00000 0.00000 0.00000 1.87563 A42 1.87398 0.00000 0.00000 0.00000 0.00000 1.87398 D1 0.26662 -0.00000 0.00000 0.00000 0.00000 0.26662 D2 -1.71909 -0.00000 0.00000 0.00000 0.00000 -1.71909 D3 2.44319 -0.00000 0.00000 0.00000 0.00000 2.44319 D4 2.40739 0.00000 0.00000 0.00000 0.00000 2.40739 D5 0.42168 0.00000 0.00000 0.00000 0.00000 0.42168 D6 -1.69924 -0.00000 0.00000 0.00000 0.00000 -1.69923 D7 -1.77937 0.00000 0.00000 0.00000 0.00000 -1.77937 D8 2.51811 0.00000 0.00000 0.00000 0.00000 2.51811 D9 0.39719 0.00000 0.00000 0.00000 0.00000 0.39719 D10 -0.65118 0.00000 0.00000 -0.00000 -0.00000 -0.65118 D11 -2.80128 -0.00000 0.00000 -0.00000 -0.00000 -2.80128 D12 1.42349 0.00000 0.00000 -0.00000 -0.00000 1.42349 D13 -2.81054 -0.00000 0.00000 -0.00000 -0.00000 -2.81054 D14 1.32255 -0.00000 0.00000 -0.00000 -0.00000 1.32255 D15 -0.73586 -0.00000 0.00000 -0.00000 -0.00000 -0.73587 D16 1.39079 0.00000 0.00000 -0.00000 -0.00000 1.39079 D17 -0.75931 -0.00000 0.00000 -0.00000 -0.00000 -0.75931 D18 -2.81772 0.00000 0.00000 -0.00000 -0.00000 -2.81773 D19 0.17371 -0.00000 0.00000 -0.00000 -0.00000 0.17371 D20 -1.87623 -0.00000 0.00000 -0.00000 -0.00000 -1.87623 D21 2.32041 -0.00000 0.00000 -0.00000 -0.00000 2.32041 D22 2.16168 -0.00000 0.00000 -0.00000 -0.00000 2.16168 D23 0.11175 -0.00000 0.00000 -0.00000 -0.00000 0.11175 D24 -1.97480 -0.00000 0.00000 -0.00000 -0.00000 -1.97480 D25 -2.00149 0.00000 0.00000 -0.00000 -0.00000 -2.00149 D26 2.23176 0.00000 0.00000 -0.00000 -0.00000 2.23176 D27 0.14521 0.00000 0.00000 -0.00000 -0.00000 0.14521 D28 1.09456 -0.00000 0.00000 -0.00002 -0.00002 1.09454 D29 -3.04190 -0.00000 0.00000 -0.00002 -0.00002 -3.04192 D30 -1.05602 -0.00000 0.00000 -0.00002 -0.00002 -1.05604 D31 3.07645 -0.00000 0.00000 -0.00002 -0.00002 3.07643 D32 -1.06002 -0.00000 0.00000 -0.00002 -0.00002 -1.06003 D33 0.92587 -0.00000 0.00000 -0.00002 -0.00002 0.92585 D34 -1.05728 -0.00000 0.00000 -0.00002 -0.00002 -1.05729 D35 1.08945 -0.00000 0.00000 -0.00002 -0.00002 1.08943 D36 3.07533 -0.00000 0.00000 -0.00002 -0.00002 3.07531 D37 -0.58424 0.00000 0.00000 0.00000 0.00000 -0.58424 D38 1.49072 -0.00000 0.00000 0.00000 0.00000 1.49072 D39 -2.73775 0.00000 0.00000 0.00000 0.00000 -2.73775 D40 1.44367 -0.00000 0.00000 0.00000 0.00000 1.44367 D41 -2.76455 -0.00000 0.00000 0.00000 0.00000 -2.76455 D42 -0.70984 -0.00000 0.00000 0.00000 0.00000 -0.70984 D43 -2.75922 0.00000 0.00000 0.00000 0.00000 -2.75922 D44 -0.68426 -0.00000 0.00000 0.00000 0.00000 -0.68426 D45 1.37045 0.00000 0.00000 0.00000 0.00000 1.37045 D46 0.84402 -0.00000 0.00000 0.00000 0.00000 0.84402 D47 3.00319 -0.00000 0.00000 -0.00000 -0.00000 3.00319 D48 -1.23288 -0.00000 0.00000 0.00000 0.00000 -1.23288 D49 -1.23646 -0.00000 0.00000 0.00000 0.00000 -1.23646 D50 0.92271 -0.00000 0.00000 -0.00000 -0.00000 0.92271 D51 2.96982 -0.00000 0.00000 0.00000 0.00000 2.96982 D52 3.00434 0.00000 0.00000 0.00000 0.00000 3.00434 D53 -1.11968 -0.00000 0.00000 0.00000 0.00000 -1.11968 D54 0.92743 0.00000 0.00000 0.00000 0.00000 0.92743 D55 1.04283 -0.00000 0.00000 0.00000 0.00000 1.04283 D56 3.13767 -0.00000 0.00000 0.00000 0.00000 3.13767 D57 -1.05155 -0.00000 0.00000 0.00000 0.00000 -1.05155 D58 -1.08503 -0.00000 0.00000 0.00000 0.00000 -1.08503 D59 1.00981 -0.00000 0.00000 0.00000 0.00000 1.00981 D60 3.10377 -0.00000 0.00000 0.00000 0.00000 3.10378 D61 -3.11273 0.00000 0.00000 0.00000 0.00000 -3.11273 D62 -1.01789 0.00000 0.00000 0.00000 0.00000 -1.01789 D63 1.07608 0.00000 0.00000 0.00000 0.00000 1.07608 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.863898D-12 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8856 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5487 -DE/DX = 0.0 ! ! R3 R(1,20) 1.0914 -DE/DX = 0.0 ! ! R4 R(1,21) 1.0959 -DE/DX = 0.0 ! ! R5 R(2,3) 1.8871 -DE/DX = 0.0 ! ! R6 R(2,12) 1.6301 -DE/DX = 0.0 ! ! R7 R(2,13) 1.8742 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5501 -DE/DX = 0.0 ! ! R9 R(3,10) 1.0949 -DE/DX = 0.0 ! ! R10 R(3,11) 1.0917 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5422 -DE/DX = 0.0 ! ! R12 R(4,8) 1.0958 -DE/DX = 0.0 ! ! R13 R(4,9) 1.0932 -DE/DX = 0.0 ! ! R14 R(5,6) 1.0934 -DE/DX = 0.0 ! ! R15 R(5,7) 1.0954 -DE/DX = 0.0 ! ! R16 R(13,14) 1.5382 -DE/DX = 0.0 ! ! R17 R(13,18) 1.0958 -DE/DX = 0.0 ! ! R18 R(13,19) 1.0965 -DE/DX = 0.0 ! ! R19 R(14,15) 1.092 -DE/DX = 0.0 ! ! R20 R(14,16) 1.0929 -DE/DX = 0.0 ! ! R21 R(14,17) 1.093 -DE/DX = 0.0 ! ! A1 A(2,1,5) 103.1792 -DE/DX = 0.0 ! ! A2 A(2,1,20) 114.2658 -DE/DX = 0.0 ! ! A3 A(2,1,21) 109.7035 -DE/DX = 0.0 ! ! A4 A(5,1,20) 112.6607 -DE/DX = 0.0 ! ! A5 A(5,1,21) 110.0299 -DE/DX = 0.0 ! ! A6 A(20,1,21) 106.9829 -DE/DX = 0.0 ! ! A7 A(1,2,3) 96.4544 -DE/DX = 0.0 ! ! A8 A(1,2,12) 109.9291 -DE/DX = 0.0 ! ! A9 A(1,2,13) 116.8824 -DE/DX = 0.0 ! ! A10 A(3,2,12) 109.7703 -DE/DX = 0.0 ! ! A11 A(3,2,13) 116.9887 -DE/DX = 0.0 ! ! A12 A(12,2,13) 106.5138 -DE/DX = 0.0 ! ! A13 A(2,3,4) 103.745 -DE/DX = 0.0 ! ! A14 A(2,3,10) 108.6018 -DE/DX = 0.0 ! ! A15 A(2,3,11) 114.8352 -DE/DX = 0.0 ! ! A16 A(4,3,10) 110.4033 -DE/DX = 0.0 ! ! A17 A(4,3,11) 112.3511 -DE/DX = 0.0 ! ! A18 A(10,3,11) 106.871 -DE/DX = 0.0 ! ! A19 A(3,4,5) 109.0437 -DE/DX = 0.0 ! ! A20 A(3,4,8) 109.3402 -DE/DX = 0.0 ! ! A21 A(3,4,9) 111.8441 -DE/DX = 0.0 ! ! A22 A(5,4,8) 108.833 -DE/DX = 0.0 ! ! A23 A(5,4,9) 111.1874 -DE/DX = 0.0 ! ! A24 A(8,4,9) 106.514 -DE/DX = 0.0 ! ! A25 A(1,5,4) 108.6955 -DE/DX = 0.0 ! ! A26 A(1,5,6) 112.0085 -DE/DX = 0.0 ! ! A27 A(1,5,7) 109.2407 -DE/DX = 0.0 ! ! A28 A(4,5,6) 111.1398 -DE/DX = 0.0 ! ! A29 A(4,5,7) 109.0366 -DE/DX = 0.0 ! ! A30 A(6,5,7) 106.6562 -DE/DX = 0.0 ! ! A31 A(2,13,14) 114.7877 -DE/DX = 0.0 ! ! A32 A(2,13,18) 107.9471 -DE/DX = 0.0 ! ! A33 A(2,13,19) 107.7793 -DE/DX = 0.0 ! ! A34 A(14,13,18) 109.9492 -DE/DX = 0.0 ! ! A35 A(14,13,19) 110.2181 -DE/DX = 0.0 ! ! A36 A(18,13,19) 105.7376 -DE/DX = 0.0 ! ! A37 A(13,14,15) 111.2458 -DE/DX = 0.0 ! ! A38 A(13,14,16) 111.3874 -DE/DX = 0.0 ! ! A39 A(13,14,17) 111.5713 -DE/DX = 0.0 ! ! A40 A(15,14,16) 107.5846 -DE/DX = 0.0 ! ! A41 A(15,14,17) 107.4659 -DE/DX = 0.0 ! ! A42 A(16,14,17) 107.3713 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 15.2763 -DE/DX = 0.0 ! ! D2 D(5,1,2,12) -98.4963 -DE/DX = 0.0 ! ! D3 D(5,1,2,13) 139.9842 -DE/DX = 0.0 ! ! D4 D(20,1,2,3) 137.9331 -DE/DX = 0.0 ! ! D5 D(20,1,2,12) 24.1605 -DE/DX = 0.0 ! ! D6 D(20,1,2,13) -97.359 -DE/DX = 0.0 ! ! D7 D(21,1,2,3) -101.9504 -DE/DX = 0.0 ! ! D8 D(21,1,2,12) 144.2769 -DE/DX = 0.0 ! ! D9 D(21,1,2,13) 22.7575 -DE/DX = 0.0 ! ! D10 D(2,1,5,4) -37.31 -DE/DX = 0.0 ! ! D11 D(2,1,5,6) -160.5014 -DE/DX = 0.0 ! ! D12 D(2,1,5,7) 81.5599 -DE/DX = 0.0 ! ! D13 D(20,1,5,4) -161.0319 -DE/DX = 0.0 ! ! D14 D(20,1,5,6) 75.7767 -DE/DX = 0.0 ! ! D15 D(20,1,5,7) -42.162 -DE/DX = 0.0 ! ! D16 D(21,1,5,4) 79.6863 -DE/DX = 0.0 ! ! D17 D(21,1,5,6) -43.5051 -DE/DX = 0.0 ! ! D18 D(21,1,5,7) -161.4438 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 9.9528 -DE/DX = 0.0 ! ! D20 D(1,2,3,10) -107.4998 -DE/DX = 0.0 ! ! D21 D(1,2,3,11) 132.9497 -DE/DX = 0.0 ! ! D22 D(12,2,3,4) 123.8553 -DE/DX = 0.0 ! ! D23 D(12,2,3,10) 6.4026 -DE/DX = 0.0 ! ! D24 D(12,2,3,11) -113.1479 -DE/DX = 0.0 ! ! D25 D(13,2,3,4) -114.677 -DE/DX = 0.0 ! ! D26 D(13,2,3,10) 127.8703 -DE/DX = 0.0 ! ! D27 D(13,2,3,11) 8.3198 -DE/DX = 0.0 ! ! D28 D(1,2,13,14) 62.7127 -DE/DX = 0.0 ! ! D29 D(1,2,13,18) -174.2892 -DE/DX = 0.0 ! ! D30 D(1,2,13,19) -60.5066 -DE/DX = 0.0 ! ! D31 D(3,2,13,14) 176.2665 -DE/DX = 0.0 ! ! D32 D(3,2,13,18) -60.7355 -DE/DX = 0.0 ! ! D33 D(3,2,13,19) 53.0472 -DE/DX = 0.0 ! ! D34 D(12,2,13,14) -60.5784 -DE/DX = 0.0 ! ! D35 D(12,2,13,18) 62.4197 -DE/DX = 0.0 ! ! D36 D(12,2,13,19) 176.2023 -DE/DX = 0.0 ! ! D37 D(2,3,4,5) -33.4745 -DE/DX = 0.0 ! ! D38 D(2,3,4,8) 85.4122 -DE/DX = 0.0 ! ! D39 D(2,3,4,9) -156.8615 -DE/DX = 0.0 ! ! D40 D(10,3,4,5) 82.7162 -DE/DX = 0.0 ! ! D41 D(10,3,4,8) -158.3971 -DE/DX = 0.0 ! ! D42 D(10,3,4,9) -40.6708 -DE/DX = 0.0 ! ! D43 D(11,3,4,5) -158.0918 -DE/DX = 0.0 ! ! D44 D(11,3,4,8) -39.2051 -DE/DX = 0.0 ! ! D45 D(11,3,4,9) 78.5212 -DE/DX = 0.0 ! ! D46 D(3,4,5,1) 48.359 -DE/DX = 0.0 ! ! D47 D(3,4,5,6) 172.0704 -DE/DX = 0.0 ! ! D48 D(3,4,5,7) -70.639 -DE/DX = 0.0 ! ! D49 D(8,4,5,1) -70.8437 -DE/DX = 0.0 ! ! D50 D(8,4,5,6) 52.8677 -DE/DX = 0.0 ! ! D51 D(8,4,5,7) 170.1583 -DE/DX = 0.0 ! ! D52 D(9,4,5,1) 172.136 -DE/DX = 0.0 ! ! D53 D(9,4,5,6) -64.1527 -DE/DX = 0.0 ! ! D54 D(9,4,5,7) 53.138 -DE/DX = 0.0 ! ! D55 D(2,13,14,15) 59.7497 -DE/DX = 0.0 ! ! D56 D(2,13,14,16) 179.7752 -DE/DX = 0.0 ! ! D57 D(2,13,14,17) -60.2494 -DE/DX = 0.0 ! ! D58 D(18,13,14,15) -62.1676 -DE/DX = 0.0 ! ! D59 D(18,13,14,16) 57.8579 -DE/DX = 0.0 ! ! D60 D(18,13,14,17) 177.8333 -DE/DX = 0.0 ! ! D61 D(19,13,14,15) -178.3461 -DE/DX = 0.0 ! ! D62 D(19,13,14,16) -58.3206 -DE/DX = 0.0 ! ! D63 D(19,13,14,17) 61.6547 -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 0.738827D+00 0.187791D+01 0.626404D+01 x 0.249533D+00 0.634250D+00 0.211563D+01 y 0.660121D+00 0.167786D+01 0.559674D+01 z -0.218721D+00 -0.555933D+00 -0.185439D+01 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 0.924950D+02 0.137063D+02 0.152504D+02 aniso 0.248247D+02 0.367864D+01 0.409304D+01 xx 0.102565D+03 0.151985D+02 0.169106D+02 yx -0.586206D+01 -0.868668D+00 -0.966523D+00 yy 0.822033D+02 0.121813D+02 0.135535D+02 zx -0.681995D+01 -0.101061D+01 -0.112446D+01 zy 0.456771D+01 0.676865D+00 0.753114D+00 zz 0.927171D+02 0.137393D+02 0.152870D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00005957 -0.00000940 0.00075706 14 1.20326577 -3.18368858 -1.05423183 6 4.57031136 -2.71686298 0.02354416 6 4.45989497 -0.25312197 1.60419778 6 2.45638949 1.52452324 0.45567921 1 2.13514059 3.16698274 1.66741571 1 3.15432172 2.24924060 -1.35329619 1 3.91260951 -0.70966453 3.54853260 1 6.30358872 0.67234102 1.71501958 1 5.76626665 -2.45113403 -1.64393393 1 5.36674467 -4.29561348 1.08610617 9 1.11003122 -3.37578065 -4.12720733 6 -0.50080216 -6.03061241 0.18456517 6 -3.28790390 -6.22735412 -0.61725123 1 -3.47129935 -6.30697258 -2.67104217 1 -4.17563676 -7.92473500 0.15469900 1 -4.38371731 -4.60474781 0.04056916 1 0.53349016 -7.71367260 -0.43634371 1 -0.34997686 -6.00880987 2.25109651 1 -1.26606613 0.91612062 -1.34514457 1 -1.04804208 -0.20272167 1.77548710 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.738827D+00 0.187791D+01 0.626404D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.738827D+00 0.187791D+01 0.626404D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.924950D+02 0.137063D+02 0.152504D+02 aniso 0.248247D+02 0.367864D+01 0.409304D+01 xx 0.979073D+02 0.145084D+02 0.161427D+02 yx 0.890044D+01 0.131891D+01 0.146748D+01 yy 0.987208D+02 0.146289D+02 0.162769D+02 zx 0.366129D+01 0.542548D+00 0.603666D+00 zy 0.332401D+01 0.492567D+00 0.548055D+00 zz 0.808569D+02 0.119818D+02 0.133315D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-19\Freq\RB3LYP\6-311+G(2d,p)\C6H13F1Si1\ESSELMAN\25 -Jun-2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 311+G(2d,p) Freq\\C6H13FSi 1-ETHYL-1-FLUOROSILACYCLOPENTANE conformer B C1 28Si\\0,1\C,0.0001053992,0.0003671896,-0.0001248026\Si,0.00001451 81,0.0003248811,1.8854700511\C,1.8751017637,0.0001714396,2.0976892376\ C,2.4078780815,0.2604063329,0.6654666306\C,1.4547382432,-0.3970385785, 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WHEN YOU'VE SEEN ONE NUCLEAR WAR YOU'VE SEEN THEM ALL. Job cpu time: 7 days 6 hours 38 minutes 37.7 seconds. Elapsed time: 0 days 5 hours 29 minutes 52.9 seconds. File lengths (MBytes): RWF= 224 Int= 0 D2E= 0 Chk= 67 Scr= 1 Normal termination of Gaussian 16 at Wed Jun 25 23:25:27 2025.