Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-77271/392/Gau-380463.inp" -scrdir="/scratch/webmo-77271/392/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 380464. 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 30Si ------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C Si(iso=30) 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 1.88559 B2 1.88706 B3 1.55011 B4 1.54218 B5 1.09339 B6 1.09537 B7 1.09584 B8 1.09323 B9 1.09495 B10 1.09167 B11 1.63007 B12 1.87417 B13 1.53822 B14 1.09196 B15 1.09286 B16 1.09303 B17 1.09579 B18 1.09653 B19 1.09138 B20 1.09592 A1 96.45443 A2 103.74497 A3 109.04367 A4 111.13977 A5 109.03657 A6 109.34028 A7 111.84409 A8 108.60189 A9 114.83524 A10 109.92916 A11 116.88244 A12 114.78761 A13 111.24583 A14 111.38737 A15 111.57137 A16 107.94711 A17 107.77923 A18 114.26577 A19 109.70344 D1 9.95289 D2 -33.47455 D3 172.07039 D4 -70.63903 D5 85.41213 D6 -156.8615 D7 -107.49974 D8 132.94971 D9 -98.49639 D10 139.98422 D11 62.71358 D12 59.74969 D13 179.77517 D14 -60.24944 D15 -174.28832 D16 -60.50563 D17 137.93301 D18 -101.95054 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) 103.1792 estimate D2E/DX2 ! ! A2 A(2,1,20) 114.2658 estimate D2E/DX2 ! ! A3 A(2,1,21) 109.7034 estimate D2E/DX2 ! ! A4 A(5,1,20) 112.6608 estimate D2E/DX2 ! ! A5 A(5,1,21) 110.03 estimate D2E/DX2 ! ! A6 A(20,1,21) 106.9829 estimate D2E/DX2 ! ! A7 A(1,2,3) 96.4544 estimate D2E/DX2 ! ! A8 A(1,2,12) 109.9292 estimate D2E/DX2 ! ! A9 A(1,2,13) 116.8824 estimate D2E/DX2 ! ! A10 A(3,2,12) 109.7702 estimate D2E/DX2 ! ! A11 A(3,2,13) 116.9887 estimate D2E/DX2 ! ! A12 A(12,2,13) 106.5138 estimate D2E/DX2 ! ! A13 A(2,3,4) 103.745 estimate D2E/DX2 ! ! A14 A(2,3,10) 108.6019 estimate D2E/DX2 ! ! A15 A(2,3,11) 114.8352 estimate D2E/DX2 ! ! A16 A(4,3,10) 110.4033 estimate D2E/DX2 ! ! A17 A(4,3,11) 112.351 estimate D2E/DX2 ! ! A18 A(10,3,11) 106.8711 estimate D2E/DX2 ! ! A19 A(3,4,5) 109.0437 estimate D2E/DX2 ! ! A20 A(3,4,8) 109.3403 estimate D2E/DX2 ! ! A21 A(3,4,9) 111.8441 estimate D2E/DX2 ! ! A22 A(5,4,8) 108.833 estimate D2E/DX2 ! ! A23 A(5,4,9) 111.1873 estimate D2E/DX2 ! ! A24 A(8,4,9) 106.514 estimate D2E/DX2 ! ! A25 A(1,5,4) 108.6955 estimate D2E/DX2 ! ! A26 A(1,5,6) 112.0085 estimate D2E/DX2 ! ! A27 A(1,5,7) 109.2407 estimate D2E/DX2 ! ! A28 A(4,5,6) 111.1398 estimate D2E/DX2 ! ! A29 A(4,5,7) 109.0366 estimate D2E/DX2 ! ! A30 A(6,5,7) 106.6562 estimate D2E/DX2 ! ! A31 A(2,13,14) 114.7876 estimate D2E/DX2 ! ! A32 A(2,13,18) 107.9471 estimate D2E/DX2 ! ! A33 A(2,13,19) 107.7792 estimate D2E/DX2 ! ! A34 A(14,13,18) 109.9492 estimate D2E/DX2 ! ! A35 A(14,13,19) 110.2182 estimate D2E/DX2 ! ! A36 A(18,13,19) 105.7377 estimate D2E/DX2 ! ! A37 A(13,14,15) 111.2458 estimate D2E/DX2 ! ! A38 A(13,14,16) 111.3874 estimate D2E/DX2 ! ! A39 A(13,14,17) 111.5714 estimate D2E/DX2 ! ! A40 A(15,14,16) 107.5846 estimate D2E/DX2 ! ! A41 A(15,14,17) 107.4658 estimate D2E/DX2 ! ! A42 A(16,14,17) 107.3713 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 15.2762 estimate D2E/DX2 ! ! D2 D(5,1,2,12) -98.4964 estimate D2E/DX2 ! ! D3 D(5,1,2,13) 139.9842 estimate D2E/DX2 ! ! D4 D(20,1,2,3) 137.933 estimate D2E/DX2 ! ! D5 D(20,1,2,12) 24.1604 estimate D2E/DX2 ! ! D6 D(20,1,2,13) -97.359 estimate D2E/DX2 ! ! D7 D(21,1,2,3) -101.9505 estimate D2E/DX2 ! ! D8 D(21,1,2,12) 144.2768 estimate D2E/DX2 ! ! D9 D(21,1,2,13) 22.7574 estimate D2E/DX2 ! ! D10 D(2,1,5,4) -37.31 estimate D2E/DX2 ! ! D11 D(2,1,5,6) -160.5014 estimate D2E/DX2 ! ! D12 D(2,1,5,7) 81.56 estimate D2E/DX2 ! ! D13 D(20,1,5,4) -161.0319 estimate D2E/DX2 ! ! D14 D(20,1,5,6) 75.7768 estimate D2E/DX2 ! ! D15 D(20,1,5,7) -42.1619 estimate D2E/DX2 ! ! D16 D(21,1,5,4) 79.6863 estimate D2E/DX2 ! ! D17 D(21,1,5,6) -43.5051 estimate D2E/DX2 ! ! D18 D(21,1,5,7) -161.4438 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 9.9529 estimate D2E/DX2 ! ! D20 D(1,2,3,10) -107.4997 estimate D2E/DX2 ! ! D21 D(1,2,3,11) 132.9497 estimate D2E/DX2 ! ! D22 D(12,2,3,4) 123.8554 estimate D2E/DX2 ! ! D23 D(12,2,3,10) 6.4027 estimate D2E/DX2 ! ! D24 D(12,2,3,11) -113.1478 estimate D2E/DX2 ! ! D25 D(13,2,3,4) -114.677 estimate D2E/DX2 ! ! D26 D(13,2,3,10) 127.8704 estimate D2E/DX2 ! ! D27 D(13,2,3,11) 8.3198 estimate D2E/DX2 ! ! D28 D(1,2,13,14) 62.7136 estimate D2E/DX2 ! ! D29 D(1,2,13,18) -174.2883 estimate D2E/DX2 ! ! D30 D(1,2,13,19) -60.5056 estimate D2E/DX2 ! ! D31 D(3,2,13,14) 176.2674 estimate D2E/DX2 ! ! D32 D(3,2,13,18) -60.7345 estimate D2E/DX2 ! ! D33 D(3,2,13,19) 53.0482 estimate D2E/DX2 ! ! D34 D(12,2,13,14) -60.5775 estimate D2E/DX2 ! ! D35 D(12,2,13,18) 62.4206 estimate D2E/DX2 ! ! D36 D(12,2,13,19) 176.2033 estimate D2E/DX2 ! ! D37 D(2,3,4,5) -33.4745 estimate D2E/DX2 ! ! D38 D(2,3,4,8) 85.4121 estimate D2E/DX2 ! ! D39 D(2,3,4,9) -156.8615 estimate D2E/DX2 ! ! D40 D(10,3,4,5) 82.7162 estimate D2E/DX2 ! ! D41 D(10,3,4,8) -158.3971 estimate D2E/DX2 ! ! D42 D(10,3,4,9) -40.6708 estimate D2E/DX2 ! ! D43 D(11,3,4,5) -158.0918 estimate D2E/DX2 ! ! D44 D(11,3,4,8) -39.2051 estimate D2E/DX2 ! ! D45 D(11,3,4,9) 78.5213 estimate D2E/DX2 ! ! D46 D(3,4,5,1) 48.3591 estimate D2E/DX2 ! ! D47 D(3,4,5,6) 172.0704 estimate D2E/DX2 ! ! D48 D(3,4,5,7) -70.639 estimate D2E/DX2 ! ! D49 D(8,4,5,1) -70.8437 estimate D2E/DX2 ! ! D50 D(8,4,5,6) 52.8677 estimate D2E/DX2 ! ! D51 D(8,4,5,7) 170.1582 estimate D2E/DX2 ! ! D52 D(9,4,5,1) 172.136 estimate D2E/DX2 ! ! D53 D(9,4,5,6) -64.1527 estimate D2E/DX2 ! ! D54 D(9,4,5,7) 53.1379 estimate D2E/DX2 ! ! D55 D(2,13,14,15) 59.7497 estimate D2E/DX2 ! ! D56 D(2,13,14,16) 179.7752 estimate D2E/DX2 ! ! D57 D(2,13,14,17) -60.2494 estimate D2E/DX2 ! ! D58 D(18,13,14,15) -62.1676 estimate D2E/DX2 ! ! D59 D(18,13,14,16) 57.8579 estimate D2E/DX2 ! ! D60 D(18,13,14,17) 177.8332 estimate D2E/DX2 ! ! D61 D(19,13,14,15) -178.3462 estimate D2E/DX2 ! ! D62 D(19,13,14,16) -58.3208 estimate D2E/DX2 ! ! D63 D(19,13,14,17) 61.6546 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 1.885595 3 6 0 1.875097 0.000000 2.097725 4 6 0 2.407784 0.260246 0.665470 5 6 0 1.454648 -0.397298 -0.353103 6 1 0 1.718479 -0.118603 -1.376927 7 1 0 1.557544 -1.485860 -0.287608 8 1 0 2.434820 1.339750 0.478894 9 1 0 3.431411 -0.102526 0.540020 10 1 0 2.187083 -0.989718 2.447062 11 1 0 2.254822 0.725154 2.820017 12 9 0 -0.617744 -1.402427 2.441217 13 6 0 -0.951823 1.374198 2.733023 14 6 0 -2.464443 1.378355 2.453600 15 1 0 -2.929735 0.446060 2.780249 16 1 0 -2.964074 2.197648 2.976543 17 1 0 -2.675854 1.494586 1.387529 18 1 0 -0.770957 1.295283 3.810900 19 1 0 -0.507097 2.328278 2.425892 20 1 0 -0.738616 -0.666618 -0.448523 21 1 0 -0.213643 1.009396 -0.369493 --------------------------------------------------------------------- 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 2.511574 2.711800 1.550108 0.000000 5 C 1.548718 2.699187 2.518170 1.542182 0.000000 6 H 2.205258 3.689347 3.480201 2.188620 1.093386 7 H 2.171737 3.058845 2.828149 2.163366 1.095374 8 H 2.820039 3.114817 2.174588 1.095842 2.161086 9 H 3.475157 3.687230 2.204329 1.093230 2.189099 10 H 3.427972 2.465385 1.094949 2.187507 2.954378 11 H 3.682739 2.546216 1.091670 2.209436 3.459605 12 F 2.882352 1.630069 2.880807 3.882213 3.621231 13 C 3.203718 1.874173 3.206791 4.099101 4.295751 14 C 3.740788 2.880273 4.567069 5.309066 5.137100 15 H 4.063509 3.095598 4.873523 5.744209 5.454536 16 H 4.740802 3.847799 5.386980 6.160475 6.111087 17 H 3.364404 3.105165 4.842450 5.280941 4.865189 18 H 4.098181 2.445185 3.407981 4.590145 5.015682 19 H 3.400438 2.443347 3.347151 3.984015 4.358901 20 H 1.091378 2.537329 3.709347 3.464086 2.211796 21 H 1.095924 2.479908 3.386573 2.916206 2.182258 6 7 8 9 10 6 H 0.000000 7 H 1.755536 0.000000 8 H 2.466578 3.056339 0.000000 9 H 2.570813 2.471833 1.754163 0.000000 10 H 3.949851 2.849718 3.059654 2.443823 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 5.123540 4.858093 4.068371 5.118860 3.939874 14 C 5.866059 5.647506 5.282399 6.373060 5.219628 15 H 6.261538 5.768860 5.905368 6.766370 5.324876 16 H 6.800296 6.683408 6.010183 7.220088 6.080631 17 H 5.436428 5.441580 5.193128 6.369279 5.562601 18 H 5.925362 5.473065 4.623986 5.505672 3.978855 19 H 5.040024 5.116001 3.663723 4.997716 4.274126 20 H 2.683200 2.443236 3.867338 4.322562 4.128986 21 H 2.453651 3.061064 2.800580 3.917908 4.206296 11 12 13 14 15 11 H 0.000000 12 F 3.594680 0.000000 13 C 3.272828 2.811834 0.000000 14 C 4.778326 3.338143 1.538218 0.000000 15 H 5.192216 2.979455 2.185362 1.091957 0.000000 16 H 5.424907 4.330402 2.187813 1.092860 1.762887 17 H 5.191879 3.706583 2.190235 1.093028 1.761684 18 H 3.234538 3.029380 1.095791 2.171879 2.538453 19 H 3.217691 3.732377 1.096530 2.175851 3.088283 20 H 4.645541 2.984397 3.785846 3.947494 4.057589 21 H 4.043153 3.725625 3.209922 3.629336 4.197068 16 17 18 19 20 16 H 0.000000 17 H 1.761345 0.000000 18 H 2.513995 3.088863 0.000000 19 H 2.521313 2.544946 1.747840 0.000000 20 H 4.988764 3.434353 4.689646 4.157555 0.000000 21 H 4.491411 3.063497 4.227057 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 1.389395 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 0.111819 -1.786305 9 1 0 -3.294373 -0.658149 -0.720108 10 1 0 -1.541331 -1.918609 0.424599 11 1 0 -0.992580 -1.960421 -1.243212 12 9 0 0.702294 -0.715705 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 -0.413812 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 1.128109 21 1 0 -0.411542 1.993484 -0.629929 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7053444 1.1092957 1.0809222 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 484.9386561491 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) = -626.034857418 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 -24.64787 -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 -- 0.92241 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 -0.053712 0.042246 -0.024197 2 Si 0.238733 11.529279 0.297719 -0.063267 -0.042822 0.001738 3 C 0.014163 0.297719 5.729601 0.092800 -0.066981 0.012158 4 C -0.053712 -0.063267 0.092800 5.301090 0.125346 -0.032615 5 C 0.042246 -0.042822 -0.066981 0.125346 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 0.400809 -0.056284 0.020209 -0.000147 11 H 0.000955 -0.034214 0.383696 -0.018249 0.013601 -0.000186 12 F 0.049244 0.290467 0.017304 -0.008189 -0.025371 -0.000070 13 C -0.030054 0.267990 -0.077403 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 0.017304 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 0.604949 -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 0.575121 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 -0.077403 -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 0.072790 -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 0.547973 -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 0.572248 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 0.579627 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 -0.718170 2 Si 1.662669 3 C -0.680519 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 -0.530400 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 0.122982 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 -0.530400 13 C -0.207461 14 C -0.118597 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= -1163.4271 YYYY= -363.3891 ZZZZ= -288.9770 XXXY= -7.3976 XXXZ= 3.9658 YYYX= -6.3745 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= 4.849386561491D+02 E-N=-2.446226620725D+03 KE= 6.240394456274D+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 0.000000444 -0.000000358 0.000000414 2 14 -0.000000071 0.000000203 0.000000387 3 6 0.000000037 0.000000930 -0.000000053 4 6 -0.000000312 -0.000000145 0.000000406 5 6 0.000000588 -0.000000256 -0.000000002 6 1 0.000000369 -0.000000488 0.000000508 7 1 0.000000537 0.000000111 0.000000700 8 1 -0.000000120 0.000000534 -0.000000030 9 1 0.000000445 0.000000407 0.000000513 10 1 0.000000228 0.000000484 0.000000721 11 1 -0.000000224 0.000000833 0.000000210 12 9 0.000000269 0.000000078 0.000000366 13 6 0.000000027 -0.000000276 -0.000000453 14 6 -0.000000537 -0.000000466 -0.000000733 15 1 -0.000000129 -0.000000316 -0.000000382 16 1 -0.000000705 -0.000000031 -0.000000768 17 1 -0.000000183 -0.000000611 -0.000000491 18 1 -0.000000521 0.000000447 -0.000000496 19 1 -0.000000504 0.000000291 -0.000000547 20 1 0.000000255 -0.000000899 0.000000019 21 1 0.000000107 -0.000000472 -0.000000288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000930 RMS 0.000000442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000315 RMS 0.000000081 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 --- 0.00260 0.00463 0.00691 0.01109 0.02236 Eigenvalues --- 0.02278 0.03567 0.04042 0.04377 0.04853 Eigenvalues --- 0.04907 0.04946 0.05320 0.05367 0.05390 Eigenvalues --- 0.05444 0.05848 0.05952 0.06069 0.07019 Eigenvalues --- 0.07104 0.07635 0.07696 0.07987 0.08906 Eigenvalues --- 0.09671 0.09996 0.11611 0.12551 0.13647 Eigenvalues --- 0.16000 0.16000 0.16000 0.19220 0.19645 Eigenvalues --- 0.20282 0.20691 0.21048 0.21924 0.26769 Eigenvalues --- 0.26970 0.27210 0.28677 0.34069 0.34137 Eigenvalues --- 0.34146 0.34152 0.34199 0.34247 0.34424 Eigenvalues --- 0.34442 0.34465 0.34484 0.34587 0.34620 Eigenvalues --- 0.34654 0.45817 RFO step: Lambda= 0.00000000D+00 EMin= 2.60399168D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000100 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 2.06240 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 2.06915 0.00000 0.00000 0.00000 0.00000 2.06916 R10 2.06296 0.00000 0.00000 0.00000 0.00000 2.06296 R11 2.91430 -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 1.93975 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 -2.81773 0.00000 0.00000 -0.00000 -0.00000 -2.81773 D19 0.17371 -0.00000 0.00000 -0.00000 -0.00000 0.17371 D20 -1.87622 -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 -0.00000 -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 -1.05602 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 1.08944 -0.00000 0.00000 -0.00000 -0.00000 1.08944 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 -2.75922 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 0.84403 -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 0.000005 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-1.915430D-12 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) 109.7034 -DE/DX = 0.0 ! ! A4 A(5,1,20) 112.6608 -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) 109.9292 -DE/DX = 0.0 ! ! A9 A(1,2,13) 116.8824 -DE/DX = 0.0 ! ! A10 A(3,2,12) 109.7702 -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) 112.351 -DE/DX = 0.0 ! ! A18 A(10,3,11) 106.8711 -DE/DX = 0.0 ! ! A19 A(3,4,5) 109.0437 -DE/DX = 0.0 ! ! A20 A(3,4,8) 109.3403 -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) 111.1873 -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) 107.7792 -DE/DX = 0.0 ! ! A34 A(14,13,18) 109.9492 -DE/DX = 0.0 ! ! A35 A(14,13,19) 110.2182 -DE/DX = 0.0 ! ! A36 A(18,13,19) 105.7377 -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) 111.5714 -DE/DX = 0.0 ! ! A40 A(15,14,16) 107.5846 -DE/DX = 0.0 ! ! A41 A(15,14,17) 107.4658 -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) 81.56 -DE/DX = 0.0 ! ! D13 D(20,1,5,4) -161.0319 -DE/DX = 0.0 ! ! D14 D(20,1,5,6) 75.7768 -DE/DX = 0.0 ! ! D15 D(20,1,5,7) -42.1619 -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) 9.9529 -DE/DX = 0.0 ! ! D20 D(1,2,3,10) -107.4997 -DE/DX = 0.0 ! ! D21 D(1,2,3,11) 132.9497 -DE/DX = 0.0 ! ! D22 D(12,2,3,4) 123.8554 -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) 127.8704 -DE/DX = 0.0 ! ! D27 D(13,2,3,11) 8.3198 -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) 78.5213 -DE/DX = 0.0 ! ! D46 D(3,4,5,1) 48.3591 -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) 170.1582 -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) -60.2494 -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) 177.8332 -DE/DX = 0.0 ! ! D61 D(19,13,14,15) -178.3462 -DE/DX = 0.0 ! ! D62 D(19,13,14,16) -58.3208 -DE/DX = 0.0 ! ! D63 D(19,13,14,17) 61.6546 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- 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 1.885595 3 6 0 1.875097 0.000000 2.097725 4 6 0 2.407784 0.260246 0.665470 5 6 0 1.454648 -0.397298 -0.353103 6 1 0 1.718479 -0.118603 -1.376927 7 1 0 1.557544 -1.485860 -0.287608 8 1 0 2.434820 1.339750 0.478894 9 1 0 3.431411 -0.102526 0.540020 10 1 0 2.187083 -0.989718 2.447062 11 1 0 2.254822 0.725154 2.820017 12 9 0 -0.617744 -1.402427 2.441217 13 6 0 -0.951823 1.374198 2.733023 14 6 0 -2.464443 1.378355 2.453600 15 1 0 -2.929735 0.446060 2.780249 16 1 0 -2.964074 2.197648 2.976543 17 1 0 -2.675854 1.494586 1.387529 18 1 0 -0.770957 1.295283 3.810900 19 1 0 -0.507097 2.328278 2.425892 20 1 0 -0.738616 -0.666618 -0.448523 21 1 0 -0.213643 1.009396 -0.369493 --------------------------------------------------------------------- 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 2.511574 2.711800 1.550108 0.000000 5 C 1.548718 2.699187 2.518170 1.542182 0.000000 6 H 2.205258 3.689347 3.480201 2.188620 1.093386 7 H 2.171737 3.058845 2.828149 2.163366 1.095374 8 H 2.820039 3.114817 2.174588 1.095842 2.161086 9 H 3.475157 3.687230 2.204329 1.093230 2.189099 10 H 3.427972 2.465385 1.094949 2.187507 2.954378 11 H 3.682739 2.546216 1.091670 2.209436 3.459605 12 F 2.882352 1.630069 2.880807 3.882213 3.621231 13 C 3.203718 1.874173 3.206791 4.099101 4.295751 14 C 3.740788 2.880273 4.567069 5.309066 5.137100 15 H 4.063509 3.095598 4.873523 5.744209 5.454536 16 H 4.740802 3.847799 5.386980 6.160475 6.111087 17 H 3.364404 3.105165 4.842450 5.280941 4.865189 18 H 4.098181 2.445185 3.407981 4.590145 5.015682 19 H 3.400438 2.443347 3.347151 3.984015 4.358901 20 H 1.091378 2.537329 3.709347 3.464086 2.211796 21 H 1.095924 2.479908 3.386573 2.916206 2.182258 6 7 8 9 10 6 H 0.000000 7 H 1.755536 0.000000 8 H 2.466578 3.056339 0.000000 9 H 2.570813 2.471833 1.754163 0.000000 10 H 3.949851 2.849718 3.059654 2.443823 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 5.123540 4.858093 4.068371 5.118860 3.939874 14 C 5.866059 5.647506 5.282399 6.373060 5.219628 15 H 6.261538 5.768860 5.905368 6.766370 5.324876 16 H 6.800296 6.683408 6.010183 7.220088 6.080631 17 H 5.436428 5.441580 5.193128 6.369279 5.562601 18 H 5.925362 5.473065 4.623986 5.505672 3.978855 19 H 5.040024 5.116001 3.663723 4.997716 4.274126 20 H 2.683200 2.443236 3.867338 4.322562 4.128986 21 H 2.453651 3.061064 2.800580 3.917908 4.206296 11 12 13 14 15 11 H 0.000000 12 F 3.594680 0.000000 13 C 3.272828 2.811834 0.000000 14 C 4.778326 3.338143 1.538218 0.000000 15 H 5.192216 2.979455 2.185362 1.091957 0.000000 16 H 5.424907 4.330402 2.187813 1.092860 1.762887 17 H 5.191879 3.706583 2.190235 1.093028 1.761684 18 H 3.234538 3.029380 1.095791 2.171879 2.538453 19 H 3.217691 3.732377 1.096530 2.175851 3.088283 20 H 4.645541 2.984397 3.785846 3.947494 4.057589 21 H 4.043153 3.725625 3.209922 3.629336 4.197068 16 17 18 19 20 16 H 0.000000 17 H 1.761345 0.000000 18 H 2.513995 3.088863 0.000000 19 H 2.521313 2.544946 1.747840 0.000000 20 H 4.988764 3.434353 4.689646 4.157555 0.000000 21 H 4.491411 3.063497 4.227057 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 1.389395 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 0.111819 -1.786305 9 1 0 -3.294373 -0.658149 -0.720108 10 1 0 -1.541331 -1.918609 0.424599 11 1 0 -0.992580 -1.960421 -1.243212 12 9 0 0.702294 -0.715705 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 -0.413812 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 1.128109 21 1 0 -0.411542 1.993484 -0.629929 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7053444 1.1092957 1.0809222 B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 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=1.88559476 B2=1.88705834 B3=1.55010827 B4=1.54218207 B5=1.09338597 B6=1.09537382 B7=1.09584236 B8=1.09323025 B9=1.0949494 B10=1.09167046 B11=1.63006942 B12=1.87417293 B13=1.53821781 B14=1.09195696 B15=1.09285992 B16=1.09302802 B17=1.09579065 B18=1.09653048 B19=1.09137767 B20=1.09592397 A1=96.45443227 A2=103.7449729 A3=109.0436668 A4=111.1397744 A5=109.0365724 A6=109.3402766 A7=111.84409 A8=108.6018899 A9=114.835236 A10=109.9291561 A11=116.8824429 A12=114.7876125 A13=111.2458279 A14=111.3873734 A15=111.5713658 A16=107.9471103 A17=107.7792326 A18=114.2657747 A19=109.7034371 D1=9.95289041 D2=-33.47454895 D3=172.0703941 D4=-70.63903149 D5=85.4121326 D6=-156.8615047 D7=-107.4997398 D8=132.949708 D9=-98.49639201 D10=139.9842167 D11=62.71358388 D12=59.74969153 D13=179.7751682 D14=-60.24944472 D15=-174.2883166 D16=-60.5056257 D17=137.9330116 D18=-101.9505352 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\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,VeryTig ht) FREQ(Anharmonic,vibrot) int=ultrafine\\C6H13FSi 1-ETHYL-1-FLUOROSI LACYCLOPENTANE conformer B C1 30Si\\0,1\C,0.,0.,0.\Si,0.,0.,1.88559476 1\C,1.875097363,0.,2.0977246196\C,2.4077844904,0.2602458268,0.66547038 95\C,1.4546475719,-0.3972980674,-0.3531029177\H,1.7184786387,-0.118603 4658,-1.3769268131\H,1.5575443089,-1.4858596986,-0.287607592\H,2.43482 00933,1.3397497334,0.4788937003\H,3.4314109944,-0.1025258984,0.5400198 437\H,2.1870833223,-0.9897182581,2.4470621693\H,2.2548220352,0.7251537 283,2.8200165498\F,-0.6177439754,-1.4024274212,2.4412169468\C,-0.95182 33505,1.3741983491,2.733023445\C,-2.4644432695,1.3783547185,2.45359950 83\H,-2.929735439,0.4460601986,2.7802493699\H,-2.9640739689,2.19764809 07,2.9765434241\H,-2.675853513,1.4945855113,1.3875289833\H,-0.77095745 59,1.2952828928,3.8108996103\H,-0.5070966015,2.3282778337,2.4258922961 \H,-0.7386155027,-0.6666177165,-0.4485233328\H,-0.213643188,1.00939640 21,-0.369492667\\Version=ES64L-G16RevC.01\State=1-A\HF=-626.0348574\RM SD=2.740e-09\RMSF=4.416e-07\Dipole=0.2494707,0.6601388,-0.2187503\Quad rupole=0.394423,-0.936538,0.5421151,-1.4309705,0.3560322,1.4406671\PG= C01 [X(C6H13F1Si1)]\\@ The archive entry for this job was punched. THE FIRST AND LAST THING REQUIRED OF GENIUS IS THE LOVE OF TRUTH. -- GOETHE Job cpu time: 0 days 0 hours 9 minutes 57.2 seconds. Elapsed time: 0 days 0 hours 0 minutes 19.6 seconds. File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Wed Jun 25 17:57:57 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-77271/392/Gau-380464.chk" ------------------------------------------------------------- C6H13FSi 1-ETHYL-1-FLUOROSILACYCLOPENTANE conformer B C1 30Si ------------------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.,0.,0. Si,0,0.,0.,1.885594761 C,0,1.875097363,0.,2.0977246196 C,0,2.4077844904,0.2602458268,0.6654703895 C,0,1.4546475719,-0.3972980674,-0.3531029177 H,0,1.7184786387,-0.1186034658,-1.3769268131 H,0,1.5575443089,-1.4858596986,-0.287607592 H,0,2.4348200933,1.3397497334,0.4788937003 H,0,3.4314109944,-0.1025258984,0.5400198437 H,0,2.1870833223,-0.9897182581,2.4470621693 H,0,2.2548220352,0.7251537283,2.8200165498 F,0,-0.6177439754,-1.4024274212,2.4412169468 C,0,-0.9518233505,1.3741983491,2.733023445 C,0,-2.4644432695,1.3783547185,2.4535995083 H,0,-2.929735439,0.4460601986,2.7802493699 H,0,-2.9640739689,2.1976480907,2.9765434241 H,0,-2.675853513,1.4945855113,1.3875289833 H,0,-0.7709574559,1.2952828928,3.8108996103 H,0,-0.5070966015,2.3282778337,2.4258922961 H,0,-0.7386155027,-0.6666177165,-0.4485233328 H,0,-0.213643188,1.0093964021,-0.369492667 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) 109.7034 calculate D2E/DX2 analytically ! ! A4 A(5,1,20) 112.6608 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) 109.9292 calculate D2E/DX2 analytically ! ! A9 A(1,2,13) 116.8824 calculate D2E/DX2 analytically ! ! A10 A(3,2,12) 109.7702 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) 112.351 calculate D2E/DX2 analytically ! ! A18 A(10,3,11) 106.8711 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 109.0437 calculate D2E/DX2 analytically ! ! A20 A(3,4,8) 109.3403 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) 111.1873 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) 107.7792 calculate D2E/DX2 analytically ! ! A34 A(14,13,18) 109.9492 calculate D2E/DX2 analytically ! ! A35 A(14,13,19) 110.2182 calculate D2E/DX2 analytically ! ! A36 A(18,13,19) 105.7377 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) 111.5714 calculate D2E/DX2 analytically ! ! A40 A(15,14,16) 107.5846 calculate D2E/DX2 analytically ! ! A41 A(15,14,17) 107.4658 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) 81.56 calculate D2E/DX2 analytically ! ! D13 D(20,1,5,4) -161.0319 calculate D2E/DX2 analytically ! ! D14 D(20,1,5,6) 75.7768 calculate D2E/DX2 analytically ! ! D15 D(20,1,5,7) -42.1619 calculate D2E/DX2 analytically ! ! D16 D(21,1,5,4) 79.6863 calculate D2E/DX2 analytically ! ! D17 D(21,1,5,6) -43.5051 calculate D2E/DX2 analytically ! ! D18 D(21,1,5,7) -161.4438 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 9.9529 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,10) -107.4997 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,11) 132.9497 calculate D2E/DX2 analytically ! ! D22 D(12,2,3,4) 123.8554 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) 127.8704 calculate D2E/DX2 analytically ! ! D27 D(13,2,3,11) 8.3198 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) 78.5213 calculate D2E/DX2 analytically ! ! D46 D(3,4,5,1) 48.3591 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) 170.1582 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) -60.2494 calculate D2E/DX2 analytically ! ! D58 D(18,13,14,15) -62.1676 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) -58.3208 calculate D2E/DX2 analytically ! ! D63 D(19,13,14,17) 61.6546 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 -0.000000 -0.000000 0.000000 2 14 0 0.000000 -0.000000 1.885595 3 6 0 1.875097 0.000000 2.097725 4 6 0 2.407784 0.260246 0.665470 5 6 0 1.454648 -0.397298 -0.353103 6 1 0 1.718479 -0.118603 -1.376927 7 1 0 1.557544 -1.485860 -0.287608 8 1 0 2.434820 1.339750 0.478894 9 1 0 3.431411 -0.102526 0.540020 10 1 0 2.187083 -0.989718 2.447062 11 1 0 2.254822 0.725154 2.820017 12 9 0 -0.617744 -1.402427 2.441217 13 6 0 -0.951823 1.374198 2.733023 14 6 0 -2.464443 1.378355 2.453600 15 1 0 -2.929735 0.446060 2.780249 16 1 0 -2.964074 2.197648 2.976543 17 1 0 -2.675854 1.494586 1.387529 18 1 0 -0.770957 1.295283 3.810900 19 1 0 -0.507097 2.328278 2.425892 20 1 0 -0.738616 -0.666618 -0.448523 21 1 0 -0.213643 1.009396 -0.369493 --------------------------------------------------------------------- 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 2.511574 2.711800 1.550108 0.000000 5 C 1.548718 2.699187 2.518170 1.542182 0.000000 6 H 2.205258 3.689347 3.480201 2.188620 1.093386 7 H 2.171737 3.058845 2.828149 2.163366 1.095374 8 H 2.820039 3.114817 2.174588 1.095842 2.161086 9 H 3.475157 3.687230 2.204329 1.093230 2.189099 10 H 3.427972 2.465385 1.094949 2.187507 2.954378 11 H 3.682739 2.546216 1.091670 2.209436 3.459605 12 F 2.882352 1.630069 2.880807 3.882213 3.621231 13 C 3.203718 1.874173 3.206791 4.099101 4.295751 14 C 3.740788 2.880273 4.567069 5.309066 5.137100 15 H 4.063509 3.095598 4.873523 5.744209 5.454536 16 H 4.740802 3.847799 5.386980 6.160475 6.111087 17 H 3.364404 3.105165 4.842450 5.280941 4.865189 18 H 4.098181 2.445185 3.407981 4.590145 5.015682 19 H 3.400438 2.443347 3.347151 3.984015 4.358901 20 H 1.091378 2.537329 3.709347 3.464086 2.211796 21 H 1.095924 2.479908 3.386573 2.916206 2.182258 6 7 8 9 10 6 H 0.000000 7 H 1.755536 0.000000 8 H 2.466578 3.056339 0.000000 9 H 2.570813 2.471833 1.754163 0.000000 10 H 3.949851 2.849718 3.059654 2.443823 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 5.123540 4.858093 4.068371 5.118860 3.939874 14 C 5.866059 5.647506 5.282399 6.373060 5.219628 15 H 6.261538 5.768860 5.905368 6.766370 5.324876 16 H 6.800296 6.683408 6.010183 7.220088 6.080631 17 H 5.436428 5.441580 5.193128 6.369279 5.562601 18 H 5.925362 5.473065 4.623986 5.505672 3.978855 19 H 5.040024 5.116001 3.663723 4.997716 4.274126 20 H 2.683200 2.443236 3.867338 4.322562 4.128986 21 H 2.453651 3.061064 2.800580 3.917908 4.206296 11 12 13 14 15 11 H 0.000000 12 F 3.594680 0.000000 13 C 3.272828 2.811834 0.000000 14 C 4.778326 3.338143 1.538218 0.000000 15 H 5.192216 2.979455 2.185362 1.091957 0.000000 16 H 5.424907 4.330402 2.187813 1.092860 1.762887 17 H 5.191879 3.706583 2.190235 1.093028 1.761684 18 H 3.234538 3.029380 1.095791 2.171879 2.538453 19 H 3.217691 3.732377 1.096530 2.175851 3.088283 20 H 4.645541 2.984397 3.785846 3.947494 4.057589 21 H 4.043153 3.725625 3.209922 3.629336 4.197068 16 17 18 19 20 16 H 0.000000 17 H 1.761345 0.000000 18 H 2.513995 3.088863 0.000000 19 H 2.521313 2.544946 1.747840 0.000000 20 H 4.988764 3.434353 4.689646 4.157555 0.000000 21 H 4.491411 3.063497 4.227057 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 1.389395 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 0.111819 -1.786305 9 1 0 -3.294373 -0.658149 -0.720108 10 1 0 -1.541331 -1.918609 0.424599 11 1 0 -0.992580 -1.960421 -1.243212 12 9 0 0.702294 -0.715705 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 -0.413812 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 1.128109 21 1 0 -0.411542 1.993484 -0.629929 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7053444 1.1092957 1.0809222 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 484.9386561491 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-77271/392/Gau-380464.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=0.79D-09 -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 0.51668407D+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= 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. ********************************************************************** 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 -- 0.92241 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 5.761125 0.238733 0.014163 -0.053712 0.042246 -0.024197 2 Si 0.238733 11.529279 0.297719 -0.063267 -0.042822 0.001738 3 C 0.014163 0.297719 5.729601 0.092800 -0.066980 0.012158 4 C -0.053712 -0.063267 0.092800 5.301091 0.125346 -0.032615 5 C 0.042246 -0.042822 -0.066980 0.125346 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 0.400809 -0.056284 0.020209 -0.000147 11 H 0.000955 -0.034214 0.383696 -0.018249 0.013601 -0.000186 12 F 0.049244 0.290467 0.017304 -0.008189 -0.025371 -0.000070 13 C -0.030054 0.267990 -0.077403 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 0.017304 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 0.604621 -0.040332 0.007614 -0.010806 -0.000154 9 H -0.007834 -0.040332 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 0.575121 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 -0.077403 -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 0.072790 -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 0.547973 -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 0.572248 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 -0.718170 2 Si 1.662669 3 C -0.680519 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 -0.530400 13 C -0.452155 14 C -0.495955 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 -0.530400 13 C -0.207461 14 C -0.118597 APT charges: 1 1 C -0.294173 2 Si 1.581159 3 C -0.291188 4 C 0.115264 5 C 0.120463 6 H -0.059612 7 H -0.039926 8 H -0.044852 9 H -0.054482 10 H -0.019775 11 H -0.002915 12 F -0.695650 13 C -0.276813 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= -1163.4271 YYYY= -363.3891 ZZZZ= -288.9770 XXXY= -7.3976 XXXZ= 3.9658 YYYX= -6.3745 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= 4.849386561491D+02 E-N=-2.446226621971D+03 KE= 6.240394456238D+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 --- -1.8745 0.0010 0.0011 0.0022 7.9876 9.7879 Low frequencies --- 54.4117 74.9577 115.4251 Diagonal vibrational polarizability: 18.3761092 9.6868277 7.6874280 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 -- 54.3923 74.9471 115.4236 Red. masses -- 2.7977 2.2920 2.8706 Frc consts -- 0.0049 0.0076 0.0225 IR Inten -- 0.0638 0.6943 0.3993 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 0.12 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 -0.18 0.12 0.11 -0.17 7 1 0.11 -0.07 0.14 -0.19 0.00 -0.14 0.01 0.23 -0.05 8 1 -0.24 -0.05 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 0.11 0.24 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 -0.05 -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 0.23 -0.12 0.31 0.15 -0.10 0.27 -0.23 0.05 0.35 18 1 -0.08 0.01 -0.16 -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 0.18 -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 -0.15 0.02 0.09 0.17 0.13 -0.08 -0.13 4 5 6 A A A Frequencies -- 168.7659 205.0360 254.3780 Red. masses -- 1.5557 2.8854 2.3864 Frc consts -- 0.0261 0.0715 0.0910 IR Inten -- 1.4883 3.1895 5.1354 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 -0.01 0.01 -0.06 2 14 -0.01 0.02 -0.03 -0.01 -0.05 -0.02 -0.01 0.00 0.09 3 6 -0.03 0.01 0.01 -0.02 -0.01 -0.08 0.06 0.03 -0.16 4 6 -0.01 0.02 -0.03 0.07 0.08 -0.08 -0.07 -0.01 0.03 5 6 -0.04 -0.01 0.01 0.05 -0.07 0.10 -0.02 0.06 -0.06 6 1 -0.04 -0.01 0.02 -0.01 -0.05 0.30 0.02 0.05 -0.14 7 1 -0.07 -0.05 -0.01 0.15 -0.26 0.08 -0.05 0.16 -0.03 8 1 0.05 0.04 -0.01 0.21 0.22 -0.01 -0.28 -0.04 -0.01 9 1 -0.01 0.02 -0.09 0.05 0.12 -0.26 -0.03 -0.08 0.22 10 1 -0.04 0.06 0.04 -0.12 -0.05 -0.15 0.07 -0.31 -0.41 11 1 -0.04 -0.03 0.05 0.02 0.04 -0.11 0.23 0.34 -0.36 12 9 0.11 0.02 -0.06 0.05 0.20 0.04 0.16 -0.02 0.03 13 6 0.02 -0.06 0.02 -0.04 -0.10 -0.04 -0.07 -0.03 0.04 14 6 -0.03 -0.02 0.05 -0.15 -0.02 0.06 -0.07 -0.03 0.01 15 1 -0.38 0.31 0.24 -0.03 -0.20 -0.03 -0.07 -0.02 0.01 16 1 0.18 -0.35 0.36 -0.19 0.29 -0.03 -0.07 -0.03 0.01 17 1 0.09 0.01 -0.43 -0.34 -0.07 0.33 -0.08 -0.03 0.00 18 1 0.00 -0.07 0.21 0.02 -0.08 -0.04 -0.08 -0.03 0.05 19 1 0.15 -0.20 -0.05 -0.04 -0.09 -0.04 -0.10 -0.04 0.04 20 1 -0.06 -0.08 0.12 0.11 -0.09 0.05 -0.03 0.17 -0.16 21 1 -0.05 0.09 0.12 -0.04 0.01 0.04 0.05 -0.15 -0.16 7 8 9 A A A Frequencies -- 257.0366 276.5485 315.4768 Red. masses -- 1.6719 1.8862 4.1047 Frc consts -- 0.0651 0.0850 0.2407 IR Inten -- 0.5362 2.5601 7.0366 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.04 0.06 -0.03 0.14 0.01 0.15 0.02 2 14 -0.00 0.02 -0.03 0.01 -0.03 -0.04 0.02 0.15 -0.02 3 6 -0.03 0.03 0.00 0.03 -0.04 -0.05 0.19 0.02 0.07 4 6 -0.06 -0.00 0.00 -0.03 -0.06 0.07 0.14 -0.09 0.04 5 6 -0.07 0.02 -0.02 0.03 0.07 -0.07 0.05 -0.02 -0.00 6 1 -0.04 0.03 -0.07 0.16 0.09 -0.30 -0.04 -0.10 -0.03 7 1 -0.13 0.05 -0.03 -0.16 0.26 -0.08 0.09 -0.02 0.01 8 1 -0.09 -0.02 -0.01 -0.21 -0.17 0.01 0.11 -0.11 0.03 9 1 -0.05 -0.02 0.03 -0.02 -0.07 0.28 0.15 -0.13 0.07 10 1 -0.00 0.06 0.04 0.12 -0.15 -0.09 0.27 0.02 0.10 11 1 -0.07 -0.01 0.03 0.03 0.06 -0.13 0.27 0.02 0.09 12 9 0.06 -0.00 -0.05 -0.06 0.09 0.01 -0.08 -0.12 -0.08 13 6 0.09 -0.09 0.09 0.01 -0.01 -0.05 -0.09 -0.14 -0.05 14 6 0.05 0.01 -0.00 -0.02 -0.00 0.00 -0.21 -0.08 0.04 15 1 0.39 -0.18 -0.16 -0.09 0.01 0.03 -0.21 -0.17 0.02 16 1 -0.13 0.34 -0.29 0.02 -0.01 0.06 -0.17 0.14 0.06 17 1 -0.14 -0.04 0.36 -0.03 -0.00 -0.03 -0.36 -0.12 0.18 18 1 0.11 -0.09 0.34 0.02 -0.00 -0.09 -0.14 -0.16 0.16 19 1 0.19 -0.31 0.02 0.00 0.03 -0.04 -0.02 -0.26 -0.09 20 1 -0.09 -0.08 0.11 -0.01 -0.32 0.36 -0.07 0.13 0.06 21 1 -0.04 0.10 0.11 0.19 0.24 0.37 -0.02 0.21 0.05 10 11 12 A A A Frequencies -- 440.5538 494.8636 591.0896 Red. masses -- 4.4558 2.0399 2.4762 Frc consts -- 0.5095 0.2943 0.5097 IR Inten -- 20.1453 2.1922 3.7169 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -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 0.02 0.20 0.01 0.07 -0.07 0.03 -0.11 -0.12 0.03 4 6 -0.11 0.05 -0.03 0.14 0.05 0.10 -0.01 -0.02 0.00 5 6 -0.17 -0.00 -0.01 -0.12 0.11 0.06 0.01 0.00 -0.02 6 1 -0.08 0.06 -0.03 -0.01 0.08 -0.29 -0.18 -0.09 0.11 7 1 -0.23 0.00 -0.03 -0.33 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 -0.05 -0.10 0.01 0.12 0.05 -0.26 -0.07 0.11 -0.07 10 1 0.04 0.31 0.11 0.09 -0.25 -0.11 -0.20 -0.40 -0.23 11 1 -0.07 0.04 0.10 0.06 0.14 -0.14 0.09 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 0.11 -0.11 -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 0.17 0.21 0.02 0.02 0.01 0.14 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 0.17 -0.08 -0.38 0.04 -0.01 0.00 0.19 -0.03 -0.20 19 1 -0.01 0.06 -0.13 0.06 -0.03 -0.04 0.15 0.03 -0.12 20 1 -0.17 0.06 -0.08 0.06 0.13 -0.15 -0.15 0.01 0.14 21 1 -0.18 -0.12 -0.05 -0.16 -0.18 -0.13 -0.03 0.44 0.12 13 14 15 A A A Frequencies -- 652.3918 698.2976 711.8034 Red. masses -- 1.9233 2.4667 1.8911 Frc consts -- 0.4823 0.7087 0.5645 IR Inten -- 10.4289 66.5622 30.1488 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.11 -0.08 0.03 -0.10 -0.06 -0.04 0.04 -0.08 2 14 0.02 -0.09 -0.04 0.12 0.10 -0.00 0.07 -0.03 -0.05 3 6 0.07 0.06 0.00 -0.13 -0.08 0.05 -0.00 -0.03 -0.02 4 6 0.02 0.02 0.02 -0.06 -0.01 0.03 0.00 0.02 0.02 5 6 -0.04 0.03 -0.00 -0.01 -0.04 -0.01 -0.02 0.03 -0.01 6 1 -0.19 -0.05 0.09 0.12 0.04 -0.08 -0.11 -0.02 0.06 7 1 0.10 -0.04 0.02 -0.05 0.10 0.02 0.09 0.00 0.02 8 1 -0.03 0.01 0.01 0.30 0.07 0.10 0.02 0.04 0.03 9 1 0.07 -0.08 0.05 -0.15 0.17 -0.33 0.01 0.01 -0.01 10 1 0.10 0.11 0.06 -0.14 -0.41 -0.21 0.01 0.01 0.01 11 1 0.01 -0.01 0.05 -0.06 0.24 -0.20 -0.14 -0.06 -0.03 12 9 0.02 0.00 -0.01 -0.02 -0.01 -0.04 0.02 -0.03 0.10 13 6 -0.03 -0.04 0.15 -0.04 -0.01 0.10 -0.10 0.13 -0.00 14 6 -0.02 -0.01 0.01 -0.04 -0.02 0.01 -0.04 -0.00 -0.01 15 1 0.14 0.20 0.01 0.06 0.10 0.00 -0.11 -0.28 -0.05 16 1 -0.12 -0.07 -0.12 -0.10 -0.05 -0.07 -0.05 -0.19 0.01 17 1 -0.09 -0.03 -0.16 -0.08 -0.03 -0.09 0.26 0.08 0.16 18 1 -0.02 -0.02 -0.36 -0.12 -0.03 -0.11 -0.07 0.11 0.56 19 1 -0.28 0.37 0.30 -0.19 0.18 0.19 0.05 -0.40 -0.16 20 1 -0.08 -0.18 0.14 0.05 -0.29 0.06 -0.05 -0.19 0.09 21 1 -0.09 0.43 0.14 -0.01 0.11 0.08 -0.02 0.28 0.10 16 17 18 A A A Frequencies -- 718.5068 782.1968 842.6287 Red. masses -- 2.0752 2.9946 2.9971 Frc consts -- 0.6312 1.0795 1.2538 IR Inten -- 6.3427 84.1370 105.9671 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.12 -0.09 0.03 -0.11 -0.12 -0.08 -0.06 -0.13 2 14 -0.05 -0.03 0.02 -0.11 0.10 -0.06 0.02 0.01 0.17 3 6 0.06 0.16 0.16 0.05 -0.00 -0.09 0.03 -0.07 -0.12 4 6 -0.01 0.03 0.00 0.01 -0.01 0.03 0.05 0.05 0.06 5 6 -0.02 -0.01 -0.03 -0.02 0.01 0.05 0.01 0.03 -0.00 6 1 -0.04 0.04 0.17 0.09 0.03 -0.10 -0.08 -0.04 0.01 7 1 0.14 -0.13 -0.02 -0.02 0.22 0.11 0.15 0.11 0.07 8 1 0.05 -0.04 -0.01 0.11 0.17 0.11 -0.08 0.17 0.09 9 1 0.03 -0.08 -0.05 0.01 -0.04 -0.16 0.06 0.04 0.13 10 1 0.01 -0.22 -0.15 0.19 0.24 0.16 -0.09 0.25 0.10 11 1 0.45 0.49 -0.01 -0.11 -0.23 0.07 -0.35 -0.37 0.03 12 9 -0.02 0.00 -0.04 0.07 -0.07 0.17 -0.04 0.04 -0.16 13 6 0.00 0.02 -0.05 0.04 -0.04 -0.02 0.02 -0.01 -0.05 14 6 0.02 0.02 -0.00 0.02 -0.00 -0.00 0.02 0.01 -0.02 15 1 -0.02 -0.07 -0.01 0.01 0.10 0.02 -0.14 -0.10 0.01 16 1 0.04 -0.01 0.03 0.05 0.13 0.02 0.15 0.11 0.14 17 1 0.09 0.04 0.06 -0.13 -0.05 -0.05 0.00 0.00 0.09 18 1 0.08 0.03 0.11 -0.03 -0.06 -0.18 0.06 -0.00 0.03 19 1 0.11 -0.12 -0.11 0.04 0.13 0.01 -0.10 -0.13 -0.04 20 1 0.04 -0.42 0.11 0.27 -0.55 0.11 -0.12 -0.42 0.14 21 1 0.10 0.15 0.12 0.05 0.19 0.10 0.10 0.24 0.15 19 20 21 A A A Frequencies -- 850.4972 863.3249 930.9226 Red. masses -- 2.9089 2.1829 1.1985 Frc consts -- 1.2397 0.9586 0.6119 IR Inten -- 3.9742 14.6899 1.1574 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.04 0.00 0.15 0.11 -0.02 0.01 -0.01 0.03 2 14 0.02 0.00 0.03 -0.01 -0.04 0.04 -0.01 -0.01 -0.00 3 6 0.11 -0.14 0.02 -0.05 0.14 -0.06 0.03 0.00 -0.02 4 6 -0.15 -0.06 -0.17 -0.06 -0.13 0.03 -0.06 -0.00 0.06 5 6 -0.15 0.18 0.11 -0.04 -0.11 0.05 -0.02 0.03 -0.08 6 1 -0.12 0.30 0.37 0.08 -0.17 -0.37 -0.21 -0.01 0.23 7 1 -0.01 0.01 0.11 -0.18 0.32 0.13 0.32 -0.11 -0.00 8 1 -0.08 -0.03 -0.15 0.27 0.20 0.18 0.32 -0.04 0.10 9 1 -0.09 -0.21 -0.27 -0.06 -0.17 -0.46 -0.12 0.10 -0.28 10 1 0.06 -0.07 0.05 0.11 0.18 0.05 0.45 -0.02 0.14 11 1 0.34 -0.24 0.15 -0.02 0.04 0.03 -0.22 0.02 -0.09 12 9 -0.01 0.01 -0.04 -0.00 0.02 -0.03 0.00 0.01 0.00 13 6 -0.00 0.00 -0.00 -0.01 0.01 -0.01 0.00 0.01 -0.00 14 6 -0.00 0.00 -0.00 0.00 0.02 -0.01 0.01 -0.01 -0.00 15 1 -0.03 -0.03 -0.00 -0.06 -0.11 -0.02 -0.00 0.04 0.01 16 1 0.01 -0.00 0.02 0.03 -0.06 0.04 0.02 0.06 0.01 17 1 0.02 0.01 0.02 0.13 0.06 0.07 -0.08 -0.03 -0.02 18 1 0.02 0.01 0.02 0.14 0.05 0.04 -0.09 -0.03 0.01 19 1 -0.03 -0.03 0.00 -0.06 -0.10 -0.02 0.02 0.01 -0.01 20 1 0.43 -0.07 0.00 0.07 0.08 0.03 -0.25 0.10 0.01 21 1 0.13 0.03 0.00 0.02 0.20 0.01 0.39 -0.18 0.01 22 23 24 A A A Frequencies -- 953.9021 973.2738 980.5911 Red. masses -- 1.6887 1.3847 1.4035 Frc consts -- 0.9053 0.7728 0.7952 IR Inten -- 1.2008 3.0927 5.7104 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 -0.00 -0.01 0.01 2 14 -0.01 -0.01 -0.00 0.00 -0.01 0.03 -0.02 0.03 0.00 3 6 0.07 -0.05 0.02 0.01 -0.00 -0.01 -0.01 -0.01 -0.01 4 6 -0.14 0.05 -0.03 -0.01 -0.00 0.00 0.02 0.00 0.01 5 6 0.15 -0.02 0.02 0.01 -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 0.03 0.09 0.05 0.02 -0.09 -0.04 8 1 0.06 0.17 0.04 -0.02 0.10 0.03 0.03 -0.08 -0.01 9 1 -0.23 0.27 -0.17 0.00 -0.04 -0.04 0.00 0.04 0.03 10 1 0.27 -0.02 0.11 -0.09 0.05 -0.01 0.08 -0.01 0.03 11 1 0.34 -0.10 0.13 0.05 -0.05 0.04 -0.07 0.01 -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 0.06 0.09 -0.02 0.11 0.00 0.05 14 6 -0.01 0.01 -0.01 -0.09 -0.10 0.03 -0.12 -0.01 -0.04 15 1 -0.04 -0.07 -0.01 0.26 0.20 -0.02 -0.14 -0.32 -0.11 16 1 0.01 -0.05 0.02 -0.32 -0.15 -0.27 -0.14 -0.35 -0.03 17 1 0.07 0.03 0.04 -0.16 -0.11 -0.24 0.31 0.11 0.10 18 1 0.11 0.03 -0.03 0.00 0.06 0.08 0.65 0.20 -0.17 19 1 -0.07 -0.02 0.02 0.66 0.20 -0.15 -0.09 0.05 0.11 20 1 -0.37 0.08 0.00 -0.09 -0.02 0.02 0.08 -0.01 -0.01 21 1 -0.30 0.11 0.02 0.05 0.04 0.02 0.04 -0.07 -0.01 25 26 27 A A A Frequencies -- 1023.1064 1026.3274 1053.1387 Red. masses -- 2.6914 2.0555 1.0766 Frc consts -- 1.6599 1.2757 0.7035 IR Inten -- 4.7775 34.1490 10.7961 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 0.03 3 6 0.10 -0.10 0.03 0.03 -0.03 0.03 -0.01 0.02 -0.02 4 6 -0.06 0.19 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 -0.22 -0.16 -0.12 -0.21 -0.12 -0.10 -0.25 -0.24 -0.16 8 1 -0.18 0.32 0.08 -0.07 0.06 -0.00 0.14 -0.34 -0.10 9 1 -0.11 0.33 0.16 -0.06 0.18 0.10 -0.07 0.18 0.04 10 1 0.04 -0.04 0.04 0.11 -0.06 0.04 0.42 -0.05 0.11 11 1 0.08 -0.13 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 -0.11 -0.12 0.00 0.00 0.03 15 1 0.25 0.07 -0.00 -0.40 -0.11 0.01 0.11 0.07 0.01 16 1 -0.15 -0.19 -0.13 0.26 0.32 0.22 -0.06 -0.02 -0.06 17 1 0.25 0.14 -0.02 -0.41 -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 0.07 0.04 0.00 0.16 0.00 -0.01 0.31 -0.08 -0.03 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 -- 1104.5087 1182.6224 1225.4717 Red. masses -- 1.2124 1.6400 1.4918 Frc consts -- 0.8715 1.3514 1.3199 IR Inten -- 46.8690 3.5555 0.3759 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 0.04 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 0.47 -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 0.02 0.02 0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 16 1 -0.01 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 -- 1264.9854 1276.0637 1283.7116 Red. masses -- 1.2442 1.5011 1.3276 Frc consts -- 1.1731 1.4401 1.2890 IR Inten -- 1.4009 4.6313 7.5112 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 0.00 -0.01 0.00 0.01 0.00 -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 -0.00 -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 -0.29 -0.26 -0.15 7 1 -0.03 -0.00 -0.00 -0.03 0.01 0.01 0.03 0.13 0.11 8 1 0.03 -0.06 -0.01 0.04 -0.08 -0.02 0.11 -0.29 -0.11 9 1 -0.04 0.08 0.01 -0.06 0.14 0.03 -0.25 0.53 0.10 10 1 -0.04 0.02 -0.02 -0.08 0.02 -0.03 -0.29 0.02 -0.15 11 1 -0.01 -0.01 0.00 -0.04 -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 -0.01 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 0.04 0.02 0.01 16 1 0.10 -0.14 0.14 0.20 0.22 0.10 -0.04 -0.01 -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 -0.01 -0.00 0.03 19 1 0.54 0.34 0.01 0.50 0.07 -0.10 -0.14 -0.05 0.02 20 1 -0.02 -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 0.00 -0.11 0.09 0.05 34 35 36 A A A Frequencies -- 1287.5438 1345.1161 1350.9173 Red. masses -- 1.1920 1.3713 1.2682 Frc consts -- 1.1643 1.4619 1.3636 IR Inten -- 0.8553 1.5558 1.0738 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 0.09 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 0.01 -0.02 -0.00 0.00 0.00 0.00 -0.00 0.00 18 1 -0.06 -0.02 0.02 -0.04 -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 -- 1417.4171 1449.7795 1452.8450 Red. masses -- 1.1916 1.0824 1.0798 Frc consts -- 1.4105 1.3404 1.3429 IR Inten -- 1.1767 8.3102 3.5734 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 0.01 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 -0.16 40 41 42 A A A Frequencies -- 1455.2514 1497.0291 1504.3449 Red. masses -- 1.0820 1.0817 1.0467 Frc consts -- 1.3500 1.4283 1.3956 IR Inten -- 9.4743 5.2143 5.2870 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 0.09 0.03 0.02 9 1 0.01 -0.01 0.01 0.06 -0.13 0.52 0.01 -0.02 0.09 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 -- 1505.5280 1509.1664 3005.9901 Red. masses -- 1.0917 1.0385 1.0656 Frc consts -- 1.4578 1.3936 5.6731 IR Inten -- 1.8869 5.9198 6.2294 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 0.58 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 0.13 -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 0.14 -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 -- 3006.7166 3013.7670 3018.3742 Red. masses -- 1.0640 1.0636 1.0643 Frc consts -- 5.6672 5.6915 5.7131 IR Inten -- 30.6474 22.4705 24.0852 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 -0.00 -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 -0.02 -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 0.53 -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 3028.0973 3038.8742 Red. masses -- 1.0354 1.0654 1.0992 Frc consts -- 5.5730 5.7556 5.9807 IR Inten -- 40.0461 13.9882 7.4239 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 -- 3053.2463 3058.1345 3075.7252 Red. masses -- 1.0919 1.1011 1.1018 Frc consts -- 5.9973 6.0670 6.1412 IR Inten -- 47.5647 48.4944 32.5334 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 0.61 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 0.13 -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 -- 3081.8230 3084.9420 3088.6948 Red. masses -- 1.0982 1.0948 1.1016 Frc consts -- 6.1452 6.1390 6.1918 IR Inten -- 18.4588 19.0816 28.3661 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 29.97377 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: 134.07390 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 667.102208 1626.925338 1669.631009 X 0.999715 0.021190 -0.011024 Y -0.014117 0.896456 0.442908 Z 0.019268 -0.442626 0.896499 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12984 0.05324 0.05188 Rotational constants (GHZ): 2.70534 1.10930 1.08092 Zero-point vibrational energy 472516.8 (Joules/Mol) 112.93423 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 78.26 107.83 166.07 242.82 295.00 (Kelvin) 365.99 369.82 397.89 453.90 633.86 712.00 850.45 938.65 1004.69 1024.13 1033.77 1125.41 1212.35 1223.68 1242.13 1339.39 1372.45 1400.32 1410.85 1472.02 1476.66 1515.23 1589.14 1701.53 1763.18 1820.03 1835.97 1846.97 1852.49 1935.32 1943.67 2039.35 2085.91 2090.32 2093.78 2153.89 2164.42 2166.12 2171.35 4324.95 4325.99 4336.14 4342.77 4348.75 4356.76 4372.26 4392.94 4399.97 4425.28 4434.06 4438.54 4443.94 Zero-point correction= 0.179972 (Hartree/Particle) Thermal correction to Energy= 0.189934 Thermal correction to Enthalpy= 0.190878 Thermal correction to Gibbs Free Energy= 0.144661 Sum of electronic and zero-point Energies= -625.854885 Sum of electronic and thermal Energies= -625.844924 Sum of electronic and thermal Enthalpies= -625.843980 Sum of electronic and thermal Free Energies= -625.890197 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 119.185 36.811 97.272 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.592 Rotational 0.889 2.981 28.984 Vibrational 117.408 30.849 27.696 Vibration 1 0.596 1.976 4.651 Vibration 2 0.599 1.966 4.019 Vibration 3 0.608 1.937 3.176 Vibration 4 0.625 1.881 2.449 Vibration 5 0.640 1.833 2.087 Vibration 6 0.665 1.755 1.700 Vibration 7 0.667 1.751 1.682 Vibration 8 0.678 1.717 1.555 Vibration 9 0.703 1.644 1.333 Vibration 10 0.800 1.382 0.825 Vibration 11 0.850 1.261 0.671 Vibration 12 0.948 1.051 0.465 Q Log10(Q) Ln(Q) Total Bot 0.288873D-66 -66.539293 -153.212383 Total V=0 0.174612D+17 16.242074 37.398757 Vib (Bot) 0.982429D-80 -80.007699 -184.224534 Vib (Bot) 1 0.379890D+01 0.579658 1.334711 Vib (Bot) 2 0.274993D+01 0.439322 1.011577 Vib (Bot) 3 0.177234D+01 0.248547 0.572301 Vib (Bot) 4 0.119459D+01 0.077220 0.177806 Vib (Bot) 5 0.970595D+00 -0.012962 -0.029846 Vib (Bot) 6 0.765647D+00 -0.115972 -0.267034 Vib (Bot) 7 0.756753D+00 -0.121046 -0.278719 Vib (Bot) 8 0.696478D+00 -0.157093 -0.361719 Vib (Bot) 9 0.597469D+00 -0.223684 -0.515052 Vib (Bot) 10 0.392221D+00 -0.406469 -0.935929 Vib (Bot) 11 0.333628D+00 -0.476737 -1.097728 Vib (Bot) 12 0.254930D+00 -0.593580 -1.366768 Vib (V=0) 0.593838D+03 2.773668 6.386606 Vib (V=0) 1 0.433166D+01 0.636655 1.465951 Vib (V=0) 2 0.329502D+01 0.517858 1.192412 Vib (V=0) 3 0.234152D+01 0.369497 0.850799 Vib (V=0) 4 0.179501D+01 0.254067 0.585011 Vib (V=0) 5 0.159181D+01 0.201892 0.464874 Vib (V=0) 6 0.141445D+01 0.150587 0.346739 Vib (V=0) 7 0.140701D+01 0.148299 0.341470 Vib (V=0) 8 0.135737D+01 0.132698 0.305548 Vib (V=0) 9 0.127908D+01 0.106899 0.246143 Vib (V=0) 10 0.113548D+01 0.055180 0.127057 Vib (V=0) 11 0.110109D+01 0.041822 0.096300 Vib (V=0) 12 0.106124D+01 0.025813 0.059437 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.610197D+08 7.785470 17.926708 Rotational 0.481877D+06 5.682936 13.085443 ================================================== 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 = -0.965066 Inertia moments : X= 186.80764 , Y= 455.58550 , Z= 467.54430 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 -0.154470D-02 0.000000D+00 3 -0.106133D-02 0.000000D+00 0.000000D+00 4 -0.345631D-01 0.191174D-02 0.000000D+00 0.000000D+00 5 0.000000D+00 -0.881876D-02 -0.755429D-02 0.000000D+00 0.000000D+00 6 0.000000D+00 0.748292D-02 -0.104821D-01 0.000000D+00 -0.390646D-02 7 0.000000D+00 -0.156652D-02 0.000000D+00 0.000000D+00 0.000000D+00 8 0.000000D+00 0.170950D-02 0.285678D-01 -0.101972D-02 0.742668D-02 9 -0.199404D-01 0.000000D+00 0.000000D+00 -0.607556D-02 0.000000D+00 10 0.000000D+00 0.226450D-01 -0.297952D-02 0.000000D+00 0.132495D-01 11 0.000000D+00 -0.120539D-01 0.000000D+00 0.000000D+00 0.121690D-01 12 -0.142874D-02 0.104141D-02 -0.374034D-02 0.256352D-02 0.000000D+00 13 0.118791D-02 0.374297D-02 -0.436395D-02 -0.245618D-02 0.000000D+00 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37 0.258008D+00 -0.751404D-01 0.148880D-01 0.815644D-01 -0.978258D-01 38 0.193140D-01 0.959608D-01 -0.177946D+00 -0.568353D-01 0.379270D-01 39 0.206926D-01 0.393118D-01 -0.649387D-01 0.428362D-02 0.322564D-02 40 0.153991D-01 -0.100552D+00 0.145868D+00 -0.119534D-01 0.605676D-01 41 0.455566D-01 -0.200601D+00 0.623177D-01 0.219917D-01 0.000000D+00 42 -0.299074D+00 0.127399D-01 0.732307D-01 0.138663D-01 -0.489699D-02 43 -0.114647D+00 -0.192088D+00 -0.162854D+00 0.166758D+00 -0.446287D-01 44 0.138596D+00 -0.105365D+00 0.154748D+00 0.102133D+00 -0.150112D+00 45 -0.361179D-01 0.245686D-01 0.120191D+00 -0.277965D-01 0.204868D+00 46 -0.141763D+00 0.874288D-01 0.139594D+00 -0.898185D-01 -0.858882D-01 47 0.612176D-02 0.237719D+00 -0.455370D+00 -0.709443D-02 -0.441771D-01 48 -0.101621D+00 -0.103622D+00 -0.110770D+00 0.187971D+00 0.713335D-01 49 0.349359D-01 -0.224799D-01 -0.151067D+00 0.158802D+00 0.149405D+00 50 -0.348493D+00 0.875957D-01 0.540557D-01 -0.561848D-01 0.675655D-01 51 -0.117999D+00 -0.161506D-01 0.000000D+00 -0.112391D+00 -0.411619D+00 52 0.177132D+00 0.408810D-01 -0.119470D+00 0.571685D-01 -0.397781D-01 53 -0.552860D-01 -0.518604D-01 0.397015D-01 0.722768D-01 0.258112D+00 54 -0.633066D-01 -0.263664D+00 -0.850166D-01 0.917107D-01 -0.384426D-01 55 0.383129D-01 0.674222D-01 -0.355027D-01 -0.438520D-01 -0.117378D+00 56 0.273846D-01 0.185119D+00 0.257349D+00 -0.233007D+00 -0.296876D+00 57 0.202542D-01 0.235074D+00 -0.970990D-01 -0.159681D+00 -0.232138D+00 36 37 38 39 40 36 0.000000D+00 37 0.112262D-01 0.000000D+00 38 0.929880D-02 -0.344092D+00 0.000000D+00 39 0.220677D+00 0.174703D-02 0.281129D+00 0.000000D+00 40 0.431832D-01 -0.240334D+00 0.274928D-01 0.191152D+00 0.000000D+00 41 -0.839555D-01 -0.234520D+00 -0.206730D+00 0.907160D-01 0.118371D+00 42 0.255471D+00 -0.338520D-01 0.306769D+00 0.108714D+00 -0.127881D+00 43 -0.292443D-01 0.123362D+00 -0.887779D-01 -0.371042D-01 0.717006D-02 44 0.211396D-01 0.430802D-01 -0.771399D-02 0.189637D+00 0.232129D-02 45 -0.371422D-01 0.201544D+00 -0.164740D-01 0.154336D+00 0.828487D-01 46 -0.307464D+00 -0.438657D-01 -0.226229D+00 0.322938D-01 0.123344D+00 47 0.624509D-02 -0.130567D+00 0.277009D-02 0.744540D-01 0.944874D-02 48 -0.202060D+00 -0.614079D-01 -0.358501D-01 -0.126274D+00 0.356781D-01 49 0.695936D-01 -0.401595D-01 0.900205D-01 -0.326758D+00 0.238395D-01 50 0.210325D+00 0.102424D+00 0.922679D-01 -0.133573D+00 -0.407176D-01 51 0.101403D+00 0.625712D-01 -0.155280D-01 0.372773D-01 -0.596911D-01 52 -0.161975D+00 0.178297D+00 -0.138074D+00 -0.957435D-01 -0.145908D-01 53 0.147981D+00 0.418684D-01 0.470025D-01 0.104808D+00 -0.346201D-01 54 0.463451D-01 -0.361883D-01 -0.663416D-02 -0.682320D-02 -0.118215D+00 55 0.596931D-01 0.146849D-01 0.116011D-01 -0.255817D+00 -0.232036D-01 56 0.331666D-01 -0.756806D-01 0.305776D-01 -0.860808D-01 -0.749766D-01 57 -0.242261D-01 0.311513D-01 -0.423056D-01 -0.153677D+00 -0.222996D-01 41 42 43 44 45 41 0.000000D+00 42 -0.681671D-01 0.000000D+00 43 0.123689D+00 0.489630D-01 0.000000D+00 44 -0.351644D+00 -0.151198D+00 -0.156912D+00 0.000000D+00 45 -0.809310D-01 0.220026D-01 -0.760703D-01 0.219498D+00 0.000000D+00 46 0.403725D-01 0.392411D-01 -0.129745D+00 -0.471882D-01 -0.117503D+00 47 -0.347990D-01 -0.106304D+00 -0.176622D-01 0.358627D-01 0.000000D+00 48 -0.168260D+00 -0.242486D-01 -0.781896D-01 -0.333171D+00 -0.377883D+00 49 -0.249267D+00 0.187625D+00 -0.165843D+00 0.285378D+00 0.542690D-01 50 -0.203869D-02 0.882669D-02 -0.661617D-01 -0.127476D-01 -0.109559D+00 51 0.506747D-01 -0.240341D-01 0.130843D+00 0.429064D-01 0.558106D-01 52 0.617974D-01 0.391435D-01 -0.706417D-01 0.447594D-01 0.419194D-01 53 0.195674D+00 -0.588597D-01 -0.363023D-01 -0.805582D-01 -0.201740D-02 54 0.183108D-01 0.882803D-01 -0.787677D-01 0.637865D-01 -0.182382D+00 55 -0.151130D+00 0.205105D+00 -0.129882D+00 0.118376D+00 -0.138301D+00 56 -0.984732D-02 0.170606D+00 -0.121176D+00 -0.216374D-01 0.409256D-01 57 -0.475767D-01 0.583943D-01 -0.141963D+00 0.115791D+00 -0.577885D-01 46 47 48 49 50 46 0.000000D+00 47 0.320921D+00 0.000000D+00 48 0.000000D+00 -0.370928D+00 0.000000D+00 49 0.730287D-01 0.141062D+00 0.106468D-01 0.000000D+00 50 0.167016D-01 -0.136984D+00 0.118145D+00 0.255746D+00 0.000000D+00 51 0.149636D-01 0.418993D-01 -0.103650D+00 -0.262499D+00 -0.371768D-01 52 -0.478338D-01 0.126680D-01 -0.882961D-01 0.996657D-01 0.167911D+00 53 0.189515D-01 -0.333488D-01 -0.114863D+00 -0.353706D-01 0.169465D+00 54 0.362030D-01 -0.126479D-01 -0.840113D-02 0.200566D+00 0.129766D+00 55 -0.180490D-02 -0.109561D+00 0.341645D-01 0.119417D+00 -0.105509D+00 56 -0.982370D-01 0.159662D-01 0.131444D+00 0.216592D+00 0.136671D-01 57 -0.875168D-01 -0.887901D-02 0.188667D+00 0.944304D-01 0.752746D-02 51 52 53 54 55 51 0.000000D+00 52 0.150078D+00 0.000000D+00 53 -0.323935D-01 0.189170D+00 0.000000D+00 54 -0.368333D-01 0.145254D+00 -0.237297D+00 0.000000D+00 55 -0.465234D-02 0.134116D+00 0.195310D+00 0.319018D-01 0.000000D+00 56 0.486363D-01 0.997299D-01 -0.235108D+00 0.118324D-01 -0.262628D+00 57 -0.494198D-01 0.196272D+00 0.204638D+00 0.254118D+00 -0.997807D-01 56 57 56 0.000000D+00 57 0.338070D-01 0.000000D+00 1540 Coriolis couplings larger than .100D-02 along the X axis 1528 Coriolis couplings larger than .100D-02 along the Y axis 1516 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) 0.56822 -0.13840 0.80302 -0.66984 0.30579 -0.76747 Q( 2) 1.29110 -0.25600 0.97116 -0.33532 -1.05875 0.43971 Q( 3) -1.41067 -0.44713 -0.83364 -0.03585 1.26528 -0.24947 Q( 4) 0.63977 0.23126 -1.17131 -0.80704 0.17117 0.08092 Q( 5) 0.38606 0.83183 -0.60806 -0.51945 0.29507 -0.26644 Q( 6) -1.52188 -0.05633 -1.87369 0.15868 -0.21040 -2.94353 Q( 7) 0.07629 -0.53171 1.69503 -0.28603 0.39352 -1.55095 Q( 8) 2.42241 -0.03322 1.30114 0.57177 0.40385 0.51357 Q( 9) 2.72624 0.55054 2.39988 0.37943 0.16552 2.41331 Q( 10) -1.47848 0.64715 -1.05871 -0.18323 -0.23010 -0.25620 Q( 11) 2.20602 0.39703 1.32518 0.21337 0.65893 0.63754 Q( 12) -3.89581 -0.13769 -3.16022 0.02401 -0.94553 -1.78489 Q( 13) -0.46559 0.68024 -1.31881 -0.81420 -0.55002 0.14922 Q( 14) -1.45730 1.07817 0.45162 -0.86403 -0.30947 0.94192 Q( 15) -0.42228 0.24053 -0.12953 -0.07158 -1.21349 0.06761 Q( 16) 0.43385 0.31710 0.37562 0.23564 -1.35115 -0.55014 Q( 17) -0.49427 -0.10954 0.11732 1.56916 -0.26428 0.46889 Q( 18) 0.00496 0.52942 -0.59333 -0.34226 1.16231 0.59139 Q( 19) -0.49662 0.58055 2.14786 0.03524 0.44094 -1.00603 Q( 20) -0.34801 -0.57187 -1.10300 0.00500 0.90994 1.11602 Q( 21) -0.47639 -0.80148 -0.14542 -0.50908 -0.29363 0.47682 Q( 22) 0.11136 -0.47742 -1.09297 0.12636 1.28611 1.51695 Q( 23) 0.55585 0.72569 -0.45115 -0.31040 0.22402 -0.14760 Q( 24) -0.95807 -0.61274 -0.39418 2.92389 -0.65167 1.09240 Q( 25) -0.76011 1.07016 3.18000 0.20222 -1.14957 -0.48633 Q( 26) -1.21443 0.30373 1.18799 0.85040 0.03729 0.00281 Q( 27) 1.32630 -0.96860 -1.89030 1.71070 0.36363 0.68654 Q( 28) 2.38675 -0.12472 1.80696 0.40231 0.08234 -1.25783 Q( 29) -0.23033 0.85875 -0.16832 2.02071 -0.33963 0.59614 Q( 30) -2.12248 0.86816 1.22231 -0.40240 -0.23027 -0.85437 Q( 31) 1.17615 -0.25856 0.23854 -1.52435 0.03078 -0.55631 Q( 32) 4.77584 -1.53734 0.19640 -1.07536 -3.53696 0.88089 Q( 33) -0.28878 0.28698 4.10483 -0.96282 1.98682 5.44113 Q( 34) -2.43821 3.01661 -2.54427 1.64624 0.10594 -3.27645 Q( 35) -1.11211 2.09261 -1.89510 2.07476 0.86071 -4.94583 Q( 36) 1.96461 3.52425 -2.06183 -0.56415 0.67668 -0.27153 Q( 37) -1.06723 0.86635 0.81210 -0.41638 -0.53443 0.66376 Q( 38) 1.87535 4.33173 -2.34549 0.58411 1.38105 -1.88950 Q( 39) 8.47707 1.10137 7.83982 -0.94504 -2.68639 13.75855 Q( 40) 4.95225 -0.81454 5.14103 -2.18062 0.99564 0.70920 Q( 41) -4.50453 -0.14079 -6.75825 1.19439 -2.25922 1.89363 Q( 42) -10.01144 0.91956 -2.74866 2.80082 3.93142 -7.87849 Q( 43) 5.83824 1.59493 0.84552 -2.88937 2.85094 -0.25783 Q( 44) 5.90339 3.20213 2.42382 2.69543 -0.86073 0.86672 Q( 45) -0.80383 5.64868 -6.40914 -1.67964 1.29601 0.68680 Q( 46) 14.69008 -0.82842 14.29397 1.68688 0.28437 19.22574 Q( 47) 2.03974 6.81741 -2.68183 6.20356 -0.36735 2.99076 Q( 48) -2.61682 -7.00885 -15.81723 -1.03111 -1.26812 -5.31707 Q( 49) 0.16594 -4.72606 25.32540 -2.50359 0.71973 19.04022 Q( 50) 1.69731 -2.25865 -2.18213 2.16843 -5.29101 -2.51702 Q( 51) -4.10960 3.85549 12.20186 -1.75747 -1.60791 17.61995 Q( 52) -2.48221 -5.18449 -0.04638 8.99190 -0.00841 0.54487 Q( 53) 1.19697 -0.63132 10.32721 3.10697 6.22815 18.50111 Q( 54) 4.98893 -4.21916 -1.36949 3.88982 3.43740 -3.78817 Q( 55) -1.85307 -2.11110 -10.43789 -6.34685 3.13758 -0.59157 Q( 56) 0.00797 -3.58065 -4.64540 4.15391 0.20881 0.69362 Q( 57) 8.79011 -0.64006 -6.95958 -0.58414 4.39433 -7.48958 ================================================== 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 0.00001 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) -0.00015 -0.00000 0.00001 Q( 39) -0.00002 0.00000 -0.00000 Q( 40) 0.00009 -0.00001 0.00000 Q( 41) 0.00000 0.00000 -0.00000 Q( 42) -0.00001 0.00000 0.00000 Q( 43) -0.00000 0.00000 0.00000 Q( 44) 0.00002 0.00000 0.00001 Q( 45) 0.00001 0.00000 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 0.00001 Q( 52) 0.00004 0.00001 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) -0.00003 0.00003 0.00003 Q( 57) 0.00033 0.00004 0.00002 Vibro-Rot alpha Matrix (in MHz) ------------------------------- A(x) B(y) C(z) Q( 1) -0.57258 -0.08445 -0.03078 Q( 2) -0.60369 -0.07123 -0.03040 Q( 3) -0.62441 -0.06471 -0.03664 Q( 4) -0.38646 -0.06227 -0.08337 Q( 5) -0.39764 -0.08247 -0.06372 Q( 6) -0.29191 -0.07179 -0.08740 Q( 7) -0.62479 -0.04702 -0.06337 Q( 8) -0.45075 -0.06547 -0.04351 Q( 9) -0.35504 -0.05530 -0.05691 Q( 10) -0.48071 -0.06300 -0.04055 Q( 11) -0.46146 -0.07855 -0.03482 Q( 12) -0.50969 -0.07198 -0.03264 Q( 13) -0.52528 -0.07624 -0.02896 Q( 14) -0.94574 0.00532 -0.48320 Q( 15) -0.73813 -0.14169 -0.32089 Q( 16) -0.61877 -0.43873 -0.14956 Q( 17) -1.47397 -0.07895 -0.42836 Q( 18) 0.31217 -0.23556 -0.30278 Q( 19) 0.30916 -0.20132 -0.30033 Q( 20) 0.35684 -0.20379 -0.34796 Q( 21) 1.50191 0.39275 0.50843 Q( 22) 0.30922 0.07436 0.19618 Q( 23) 0.51930 0.16445 0.21502 Q( 24) 0.57331 -0.01526 0.09443 Q( 25) -1.21853 -0.01684 0.18623 Q( 26) 0.36634 0.23154 0.14224 Q( 27) -0.12715 0.02359 0.13349 Q( 28) 0.95712 -0.49174 0.01068 Q( 29) 0.24698 0.60275 0.12394 Q( 30) 0.18730 -0.02999 0.15197 Q( 31) -0.29071 0.07085 -0.08557 Q( 32) -0.67336 -0.13953 -0.23452 Q( 33) -0.70006 -0.13122 -0.38202 Q( 34) 0.10467 0.00938 0.17239 Q( 35) 0.84723 0.09299 -0.09023 Q( 36) -0.03140 -0.32147 0.26319 Q( 37) 0.78442 0.42551 -0.29187 Q( 38) -4.34805 -0.09575 0.15843 Q( 39) -0.45625 0.01392 -0.10113 Q( 40) 2.62132 -0.22849 0.10547 Q( 41) 0.04775 0.07172 -0.08244 Q( 42) -0.37732 0.01786 0.03992 Q( 43) -0.02388 0.04545 0.09285 Q( 44) 0.47426 0.04753 0.25028 Q( 45) 0.38038 0.14682 0.14280 Q( 46) -0.26088 -0.02791 -0.04229 Q( 47) -0.00077 -0.03834 -0.15514 Q( 48) -0.92628 -0.04079 0.58471 Q( 49) -0.63636 -0.37153 -0.52468 Q( 50) 2.30230 0.11331 0.07521 Q( 51) 0.56620 0.10536 0.16540 Q( 52) 1.23815 0.19625 0.00125 Q( 53) 2.42451 -0.13151 -0.37682 Q( 54) 0.95445 0.39360 0.37950 Q( 55) -1.99512 -0.07766 -0.08371 Q( 56) -0.76107 0.81216 0.78908 Q( 57) 9.78354 1.07190 0.60806 ================================================== 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 -0.4547425347D-06 -0.1363283822D-01 TauP bbaa 0.2382454633D-07 0.7142419304D-03 TauP bbbb -0.1869892535D-07 -0.5605796793D-03 TauP ccaa 0.1234980384D-07 0.3702378050D-03 TauP ccbb -0.2114149161D-07 -0.6338059734D-03 TauP cccc -0.1518187533D-07 -0.4551411721D-03 Asymmetric Top Reduction ------------------------ Asymmetry parameter | Reference formula Kappa : -0.9650663926 | [2B-A-C]/[A-C] Delta : 0.0174668037 | [B-C]/[A-C] Sigma : 113.5042559874 | [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 : 0.4235100085D-08 0.1269651064D-03 DELTA K : 0.1259140485D-06 0.3774808210D-02 DELTA JK : -0.1646351490D-07 -0.4935637598D-03 delta J : 0.2198156265D-09 0.6589906698D-05 delta K : -0.6125937575D-07 -0.1836509883D-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 0.090240575 0.090240577 2705.34443 b 0.037002120 0.037002000 1109.29205 c 0.036055683 0.036055801 1080.92573 Nielsen Centrifugal Distortion Constants ---------------------------------------- cm^-1 MHz DJ 0.4497668289D-08 0.1348367032D-03 DJK -0.1803892412D-07 -0.5407933402D-03 DK 0.1272268895D-06 0.3814166193D-02 dJ 0.2198156265D-09 0.6589906698D-05 R5 0.8270792184D-09 0.2479521118D-04 R6 0.1312841021D-09 0.3935798366D-05 Constants in the Symmetrically Reduced Hamiltonian -------------------------------------------------- cm^-1 MHz D J : 0.4504955057D-08 0.1350551550D-03 D JK : -0.1808264473D-07 -0.5421040511D-03 D K : 0.1272633234D-06 0.3815258452D-02 d 1 : -0.2198156265D-09 -0.6589906698D-05 d 2 : 0.1349274862D-09 0.4045024275D-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 0.090240575 0.090240575 2705.34439 b 0.037002120 0.037002123 1109.29574 c 0.036055683 0.036055679 1080.92207 Wilson Centrifugal Distortion Constants --------------------------------------- cm^-1 MHz DJ 0.4674731338D-08 0.1401449198D-03 DJK -0.2126173584D-07 -0.6374108049D-03 DK 0.1302726382D-06 0.3905475441D-02 Nielsen Centrifugal Distortion Constants ---------------------------------------- cm^-1 MHz DJ 0.4497668289D-08 0.1348367032D-03 DJK -0.1803892412D-07 -0.5407933402D-03 DK 0.1272268895D-06 0.3814166193D-02 dJ 0.2198156265D-09 0.6589906698D-05 R5 0.8270792184D-09 0.2479521118D-04 R6 0.1312841021D-09 0.3935798366D-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 0.106660 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 0.432465 15 0.039986 0.040042 0.434558 16 0.040017 0.040074 0.435242 17 0.040213 0.040271 0.439506 18 0.041367 0.041441 0.465103 19 0.041436 0.041511 0.466645 20 0.041523 0.041599 0.468621 21 0.042471 0.042562 0.490264 22 0.044562 0.044694 0.539719 23 0.044754 0.044890 0.544385 24 0.046755 0.046943 0.594157 25 0.046895 0.047087 0.597710 26 0.047176 0.047376 0.604896 27 0.047589 0.047802 0.615537 28 0.049124 0.049390 0.655871 29 0.050904 0.051243 0.704260 30 0.054504 0.055034 0.807397 31 0.057162 0.057876 0.888084 32 0.058655 0.059490 0.935090 33 0.058840 0.059691 0.940987 34 0.061391 0.062482 1.024352 35 0.061853 0.062992 1.039813 36 0.063109 0.064386 1.082475 37 0.064667 0.066131 1.136575 38 0.069730 0.071927 1.321529 39 0.070782 0.073157 1.361694 40 0.071443 0.073935 1.387244 41 0.076962 0.080577 1.609879 42 0.083784 0.089181 1.907935 43 0.084573 0.090206 1.944040 44 0.086209 0.092351 2.019967 45 0.092275 0.100553 2.314239 46 0.101845 0.114319 2.819153 47 0.121649 0.146244 4.022112 48 0.136645 0.173672 5.074898 49 0.190821 0.297331 9.896702 50 0.217682 0.373268 12.879018 51 0.234207 0.424858 14.908545 52 0.236654 0.432816 15.221802 53 0.293605 0.641125 23.429617 54 0.356705 0.923875 34.582476 55 0.521554 1.920903 73.932589 56 0.803229 4.490084 175.354108 57 1.106768 8.481523 332.927873 Mean Square Amplitudes of Cartesian Coordinates ----------------------------------------------- Label <(S-Se)^2>^1/2 (0) <(S-Se)^2>^1/2 (298.15) X(1) (Angs) 0.051397 0.088632 Y(1) (Angs) 0.043606 0.050918 Z(1) (Angs) 0.062456 0.124407 X(2) (Angs) 0.027607 0.031696 Y(2) (Angs) 0.037040 0.067031 Z(2) (Angs) 0.040953 0.087271 X(3) (Angs) 0.047750 0.066184 Y(3) (Angs) 0.041606 0.046829 Z(3) (Angs) 0.057480 0.101235 X(4) (Angs) 0.055141 0.103672 Y(4) (Angs) 0.041830 0.071981 Z(4) (Angs) 0.061839 0.137469 X(5) (Angs) 0.048724 0.076454 Y(5) (Angs) 0.046924 0.078834 Z(5) (Angs) 0.059834 0.129429 X(6) (Angs) 0.120997 0.165238 Y(6) (Angs) 0.106540 0.140333 Z(6) (Angs) 0.162949 0.276857 X(7) (Angs) 0.145352 0.221743 Y(7) (Angs) 0.144945 0.192914 Z(7) (Angs) 0.107169 0.188595 X(8) (Angs) 0.172505 0.311711 Y(8) (Angs) 0.126539 0.151823 Z(8) (Angs) 0.095436 0.140382 X(9) (Angs) 0.093759 0.114395 Y(9) (Angs) 0.123807 0.167604 Z(9) (Angs) 0.177441 0.328966 X(10) (Angs) 0.137890 0.196616 Y(10) (Angs) 0.137924 0.185563 Z(10) (Angs) 0.136608 0.202553 X(11) (Angs) 0.139942 0.166095 Y(11) (Angs) 0.133668 0.182376 Z(11) (Angs) 0.135832 0.219919 X(12) (Angs) 0.062398 0.117094 Y(12) (Angs) 0.053731 0.107340 Z(12) (Angs) 0.043870 0.076237 X(13) (Angs) 0.052723 0.091595 Y(13) (Angs) 0.053844 0.093734 Z(13) (Angs) 0.051360 0.083163 X(14) (Angs) 0.067998 0.137158 Y(14) (Angs) 0.073126 0.178617 Z(14) (Angs) 0.074394 0.177218 X(15) (Angs) 0.170291 0.244215 Y(15) (Angs) 0.215775 0.460134 Z(15) (Angs) 0.121170 0.209620 X(16) (Angs) 0.123008 0.190171 Y(16) (Angs) 0.181231 0.292478 Z(16) (Angs) 0.166896 0.292220 X(17) (Angs) 0.170342 0.307096 Y(17) (Angs) 0.097190 0.157712 Z(17) (Angs) 0.227035 0.442281 X(18) (Angs) 0.139953 0.211349 Y(18) (Angs) 0.091357 0.108026 Z(18) (Angs) 0.188286 0.332875 X(19) (Angs) 0.144805 0.211956 Y(19) (Angs) 0.188516 0.357713 Z(19) (Angs) 0.091359 0.095686 X(20) (Angs) 0.138195 0.188209 Y(20) (Angs) 0.138135 0.178080 Z(20) (Angs) 0.139615 0.239129 X(21) (Angs) 0.140273 0.213604 Y(21) (Angs) 0.136877 0.166244 Z(21) (Angs) 0.141226 0.243641 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000462 -0.000000353 0.000000408 2 14 -0.000000074 0.000000213 0.000000388 3 6 0.000000029 0.000000945 -0.000000046 4 6 -0.000000318 -0.000000159 0.000000382 5 6 0.000000589 -0.000000256 -0.000000019 6 1 0.000000366 -0.000000490 0.000000526 7 1 0.000000537 0.000000114 0.000000702 8 1 -0.000000118 0.000000543 -0.000000028 9 1 0.000000449 0.000000407 0.000000514 10 1 0.000000232 0.000000471 0.000000727 11 1 -0.000000222 0.000000836 0.000000215 12 9 0.000000266 0.000000065 0.000000373 13 6 0.000000017 -0.000000263 -0.000000470 14 6 -0.000000540 -0.000000448 -0.000000743 15 1 -0.000000131 -0.000000325 -0.000000378 16 1 -0.000000699 -0.000000039 -0.000000773 17 1 -0.000000178 -0.000000613 -0.000000479 18 1 -0.000000518 0.000000446 -0.000000486 19 1 -0.000000506 0.000000279 -0.000000545 20 1 0.000000252 -0.000000901 0.000000017 21 1 0.000000104 -0.000000473 -0.000000286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000945 RMS 0.000000443 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 484.9379768473 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-77271/392/Gau-380464.chk" B after Tr= 0.000011 -0.000068 0.000070 Rot= 1.000000 -0.000017 -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) = -626.034857401 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 0.51643632D+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= 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 -24.64786 -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 -0.80773 -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 0.18164 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 1.80540 1.82432 Alpha virt. eigenvalues -- 1.84289 1.86692 1.87271 1.88373 1.89883 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 -- 2.80012 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 4.31098 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 5.761157 0.238652 0.014126 -0.053860 0.042425 -0.024221 2 Si 0.238652 11.529400 0.297880 -0.063218 -0.042846 0.001741 3 C 0.014126 0.297880 5.729775 0.092685 -0.067038 0.012159 4 C -0.053860 -0.063218 0.092685 5.301107 0.125445 -0.032637 5 C 0.042425 -0.042846 -0.067038 0.125445 5.382962 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 -0.042602 -0.000698 10 H -0.015236 -0.006613 0.400801 -0.056238 0.020189 -0.000147 11 H 0.000954 -0.034229 0.383688 -0.018261 0.013624 -0.000185 12 F 0.049271 0.290437 0.017336 -0.008238 -0.025351 -0.000070 13 C -0.030124 0.268016 -0.077510 0.070944 -0.017079 -0.000996 14 C 0.043015 -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 -0.002001 -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 0.007486 -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 -0.034229 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 -0.042602 0.020189 0.013624 -0.025351 6 H -0.040309 -0.008772 -0.000698 -0.000147 -0.000185 -0.000070 7 H 0.587989 0.007966 -0.007834 0.000813 -0.000246 -0.000656 8 H 0.007966 0.604631 -0.040334 0.007613 -0.010816 -0.000155 9 H -0.007834 -0.040334 0.604954 -0.011545 -0.000663 -0.000045 10 H 0.000813 0.007613 -0.011545 0.563039 -0.030095 -0.001552 11 H -0.000246 -0.010816 -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 -0.020111 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 -0.030124 0.043015 -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 -0.002001 -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 -0.020111 0.003301 -0.000234 -0.000512 -0.003725 13 C 5.538183 0.072834 -0.069320 -0.028758 -0.045804 0.413450 14 C 0.072834 5.339287 0.444957 0.396235 0.415667 -0.026812 15 H -0.069320 0.444957 0.547939 -0.031152 -0.031757 -0.005094 16 H -0.028758 0.396235 -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 -0.035219 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 0.007486 -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 -0.035219 -0.000100 -0.000046 19 H 0.579625 0.000101 -0.000062 20 H 0.000101 0.561053 -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 -0.183885 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 -0.495933 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 -0.434144 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 -0.019768 11 H -0.002918 12 F -0.695609 13 C -0.276815 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 -0.008654 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 -0.316724 14 C 0.021590 Electronic spatial extent (au): = 1312.8313 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= 1.3394 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= -6.4564 ZZZ= 4.9843 XYY= 2.1216 XXY= -3.2658 XXZ= 4.4385 XZZ= -1.2341 YZZ= 2.0576 YYZ= 3.0962 XYZ= 2.4043 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.7954 YYYY= -363.2846 ZZZZ= -288.8619 XXXY= -7.3846 XXXZ= 3.9574 YYYX= -6.3494 YYYZ= -8.9630 ZZZX= 2.2782 ZZZY= -3.2067 XXYY= -256.2741 XXZZ= -242.1396 YYZZ= -107.1156 XXYZ= -5.0796 YYXZ= 1.6693 ZZXY= 1.3590 N-N= 4.849379768473D+02 E-N=-2.446225457179D+03 KE= 6.240394337406D+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 0.000000332 -0.000000799 0.000001312 2 14 0.000000195 -0.000002128 0.000002757 3 6 -0.000000342 0.000000151 -0.000000238 4 6 0.000001752 0.000000584 -0.000001656 5 6 -0.000000036 0.000000656 -0.000001426 6 1 0.000000093 -0.000000700 0.000000164 7 1 -0.000000150 -0.000000670 -0.000000670 8 1 0.000000493 0.000000120 -0.000000306 9 1 0.000000277 -0.000000361 -0.000000870 10 1 0.000000150 -0.000000411 -0.000000638 11 1 0.000000437 0.000000064 -0.000000476 12 9 0.000000338 -0.000002532 0.000001292 13 6 -0.000000612 -0.000000262 0.000000531 14 6 -0.000001954 0.000003101 -0.000001814 15 1 -0.000000364 0.000000867 -0.000000223 16 1 -0.000000016 0.000001151 0.000000026 17 1 -0.000000490 0.000000172 0.000000289 18 1 0.000000352 0.000001066 -0.000000052 19 1 0.000000238 0.000000375 0.000000294 20 1 -0.000000500 -0.000000448 0.000000872 21 1 -0.000000193 0.000000003 0.000000831 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003101 RMS 0.000000968 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 484.9392114226 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-77271/392/Gau-380464.chk" B after Tr= -0.000011 0.000068 -0.000070 Rot= 1.000000 0.000017 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) = -626.034857396 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 0.51692469D+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= 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 -24.64788 -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 2.60902 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 24.04325 66.89344 Alpha virt. eigenvalues -- 141.47465 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.761089 0.238816 0.014200 -0.053563 0.042068 -0.024173 2 Si 0.238816 11.529160 0.297558 -0.063316 -0.042798 0.001735 3 C 0.014200 0.297558 5.729427 0.092914 -0.066922 0.012158 4 C -0.053563 -0.063316 0.092914 5.301077 0.125245 -0.032592 5 C 0.042068 -0.042798 -0.066922 0.125245 5.383349 0.399100 6 H -0.024173 0.001735 0.012158 -0.032592 0.399100 0.608643 7 H -0.081784 0.018629 -0.009815 -0.049592 0.463938 -0.040309 8 H -0.008259 0.014351 -0.070008 0.453302 -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 0.049216 0.290497 0.017273 -0.008139 -0.025390 -0.000070 13 C -0.029985 0.267964 -0.077296 0.071101 -0.017175 -0.000999 14 C 0.043046 -0.112713 -0.003758 0.004149 -0.016827 -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 -0.005050 0.000142 -0.002001 -0.000493 0.001963 0.000007 18 H -0.000499 -0.031405 -0.010929 0.001029 0.001526 0.000008 19 H -0.000899 0.001331 0.007508 -0.006345 -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 -0.081784 -0.008259 0.018769 -0.015252 0.000956 0.049216 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 0.453302 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 0.604612 -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 -0.020262 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 -0.005050 -0.000499 2 Si 0.267964 -0.112713 -0.002844 0.007037 0.000142 -0.031405 3 C -0.077296 -0.003758 -0.000618 0.000728 -0.002001 -0.010929 4 C 0.071101 0.004149 -0.000459 0.000308 -0.000493 0.001029 5 C -0.017175 -0.016827 -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 -0.020262 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 5.339556 0.444964 0.396322 0.415611 -0.026723 15 H -0.069334 0.444964 0.548007 -0.031159 -0.031765 -0.005096 16 H -0.028786 0.396322 -0.031159 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 -0.006345 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 0.579628 0.000100 -0.000071 20 H 0.000100 0.561059 -0.031818 21 H -0.000071 -0.031818 0.577992 Mulliken charges: 1 1 C -0.718195 2 Si 1.662757 3 C -0.680475 4 C -0.183981 5 C -0.131421 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 1.662757 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 -0.291198 4 C 0.115243 5 C 0.120504 6 H -0.059607 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 -0.276811 14 C 0.091144 15 H -0.007660 16 H -0.046748 17 H -0.015168 18 H -0.026057 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): = 1312.6748 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= -2.0423 XY= 0.3455 XZ= -1.9461 YZ= 1.3261 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0899 YYY= -6.4786 ZZZ= 5.0014 XYY= 2.1191 XXY= -3.2752 XXZ= 4.4461 XZZ= -1.2350 YZZ= 2.0579 YYZ= 3.0947 XYZ= 2.4063 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.0590 YYYY= -363.4939 ZZZZ= -289.0925 XXXY= -7.4106 XXXZ= 3.9742 YYYX= -6.3996 YYYZ= -8.8708 ZZZX= 2.2606 ZZZY= -3.0818 XXYY= -256.2073 XXZZ= -242.0548 YYZZ= -107.1958 XXYZ= -5.0349 YYXZ= 1.6716 ZZXY= 1.3573 N-N= 4.849392114226D+02 E-N=-2.446227522308D+03 KE= 6.240394380208D+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 0.459 122.103 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 -0.000001066 -0.000000228 -0.000001077 2 14 0.000000329 0.000001673 -0.000003125 3 6 0.000000397 0.000000123 -0.000001522 4 6 -0.000000909 -0.000001246 0.000001881 5 6 -0.000001015 -0.000001102 0.000001769 6 1 -0.000000223 -0.000000904 0.000000626 7 1 0.000000142 -0.000000856 -0.000000347 8 1 -0.000000120 0.000000042 -0.000000147 9 1 0.000000138 -0.000000663 -0.000000249 10 1 0.000000521 -0.000000632 -0.000000829 11 1 0.000000463 0.000000201 -0.000000830 12 9 -0.000000416 0.000001681 -0.000001656 13 6 0.000000495 0.000001103 -0.000000326 14 6 0.000001510 -0.000001572 0.000003431 15 1 -0.000000300 0.000000001 0.000000118 16 1 0.000000352 0.000000751 0.000000544 17 1 0.000000115 -0.000000136 0.000001087 18 1 0.000000157 0.000001095 -0.000000477 19 1 0.000000519 0.000000966 0.000000262 20 1 -0.000000462 -0.000000271 0.000000456 21 1 -0.000000627 -0.000000026 0.000000411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003431 RMS 0.000001006 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 484.9349656442 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-77271/392/Gau-380464.chk" B after Tr= -0.000031 -0.000029 -0.000027 Rot= 1.000000 -0.000020 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=0.86D-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 0.51603894D+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= 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 -24.64788 -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 0.72298 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 0.95531 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 1.31076 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 -- 1.57119 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 1.98025 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 2.47292 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 3.20639 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 0.013953 -0.053296 0.042433 -0.024183 2 Si 0.238884 11.529215 0.298136 -0.063568 -0.042907 0.001741 3 C 0.013953 0.298136 5.729135 0.092910 -0.067040 0.012154 4 C -0.053296 -0.063568 0.092910 5.301208 0.125217 -0.032575 5 C 0.042433 -0.042907 -0.067040 0.125217 5.383054 0.399089 6 H -0.024183 0.001741 0.012154 -0.032575 0.399089 0.608644 7 H -0.081720 0.018627 -0.009790 -0.049611 0.463863 -0.040306 8 H -0.008253 0.014371 -0.070003 0.453270 -0.054476 -0.008765 9 H 0.018757 0.003664 -0.018919 0.396467 -0.042617 -0.000700 10 H -0.015267 -0.006535 0.400824 -0.056372 0.020234 -0.000147 11 H 0.000938 -0.034233 0.383688 -0.018224 0.013614 -0.000186 12 F 0.049162 0.290417 0.017255 -0.008100 -0.025385 -0.000070 13 C -0.029829 0.267854 -0.077256 0.071018 -0.017128 -0.000996 14 C 0.042895 -0.112686 -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 0.001316 0.007465 -0.006313 -0.001787 0.000031 20 H 0.396563 -0.029351 -0.001279 0.014149 -0.015738 -0.001310 21 H 0.373954 -0.010485 -0.014262 0.013312 -0.035380 -0.012375 7 8 9 10 11 12 1 C -0.081720 -0.008253 0.018757 -0.015267 0.000938 0.049162 2 Si 0.018627 0.014371 0.003664 -0.006535 -0.034233 0.290417 3 C -0.009790 -0.070003 -0.018919 0.400824 0.383688 0.017255 4 C -0.049611 0.453270 0.396467 -0.056372 -0.018224 -0.008100 5 C 0.463863 -0.054476 -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 -0.000646 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 -0.000646 -0.000153 -0.000045 -0.001538 0.000666 9.253244 13 C 0.000834 -0.001147 -0.001452 -0.001269 0.001494 -0.023500 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 0.042895 -0.001446 0.000495 -0.005003 -0.000521 2 Si 0.267854 -0.112686 -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 -0.023500 -0.020140 0.003301 -0.000234 -0.000512 -0.003723 13 C 5.537738 0.072736 -0.069307 -0.028788 -0.045793 0.413444 14 C 0.072736 5.339381 0.444957 0.396272 0.415663 -0.026784 15 H -0.069307 0.444957 0.547955 -0.031156 -0.031760 -0.005099 16 H -0.028788 0.396272 -0.031156 0.586917 -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 -0.039579 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 0.373954 2 Si 0.001316 -0.029351 -0.010485 3 C 0.007465 -0.001279 -0.014262 4 C -0.006313 0.014149 0.013312 5 C -0.001787 -0.015738 -0.035380 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 -0.039579 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 0.577993 Mulliken charges: 1 1 C -0.718235 2 Si 1.662663 3 C -0.680382 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 0.131960 11 H 0.114448 12 F -0.530401 13 C -0.452179 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 0.021221 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 -0.054476 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 0.020957 12 F -0.695696 13 C -0.316732 14 C 0.021604 Electronic spatial extent (au): = 1312.7886 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= -60.6563 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= 6.0898 YYY= -6.4625 ZZZ= 5.0013 XYY= 2.1249 XXY= -3.2690 XXZ= 4.4394 XZZ= -1.2360 YZZ= 2.0585 YYZ= 3.0940 XYZ= 2.4058 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.4850 YYYY= -363.3106 ZZZZ= -289.0640 XXXY= -7.3413 XXXZ= 3.9256 YYYX= -6.3194 YYYZ= -8.9110 ZZZX= 2.2128 ZZZY= -3.1519 XXYY= -256.2347 XXZZ= -242.1161 YYZZ= -107.1506 XXYZ= -5.0566 YYXZ= 1.6555 ZZXY= 1.3721 N-N= 4.849349656442D+02 E-N=-2.446219097192D+03 KE= 6.240394235373D+02 Exact polarizability: 108.073 0.777 88.506 -0.629 2.806 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 0.000001865 -0.000000544 -0.000002559 2 14 0.000001513 -0.000002624 -0.000003764 3 6 -0.000000092 0.000000434 -0.000003297 4 6 -0.000001385 0.000000344 0.000003340 5 6 0.000001498 -0.000000059 0.000003271 6 1 -0.000000022 -0.000000721 0.000000865 7 1 0.000000504 -0.000000793 -0.000000167 8 1 -0.000000322 0.000000252 -0.000000056 9 1 0.000000057 -0.000000490 0.000000048 10 1 0.000000496 -0.000000768 -0.000001079 11 1 0.000000337 0.000000460 -0.000001034 12 9 -0.000005908 -0.000001571 -0.000000511 13 6 0.000003023 -0.000002569 0.000002453 14 6 -0.000001494 0.000005298 0.000000709 15 1 -0.000000835 0.000001530 -0.000000348 16 1 0.000000098 0.000001338 0.000000717 17 1 -0.000000340 -0.000000311 -0.000000062 18 1 0.000000586 0.000001452 0.000000603 19 1 0.000000938 -0.000000176 0.000000618 20 1 -0.000000048 -0.000000272 0.000000097 21 1 -0.000000469 -0.000000211 0.000000156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005908 RMS 0.000001677 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 484.9421723784 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-77271/392/Gau-380464.chk" B after Tr= 0.000031 0.000029 0.000027 Rot= 1.000000 0.000020 -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 0.51729388D+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= 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 -24.64786 -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 0.75117 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 2.09208 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 4.19715 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 23.99480 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 0.238583 0.014375 -0.054128 0.042059 -0.024210 2 Si 0.238583 11.529346 0.297302 -0.062968 -0.042736 0.001735 3 C 0.014375 0.297302 5.730066 0.092690 -0.066921 0.012162 4 C -0.054128 -0.062968 0.092690 5.300976 0.125474 -0.032654 5 C 0.042059 -0.042736 -0.066921 0.125474 5.383257 0.399210 6 H -0.024210 0.001735 0.012162 -0.032654 0.399210 0.608636 7 H -0.081785 0.018618 -0.009843 -0.049462 0.463874 -0.040311 8 H -0.008220 0.014249 -0.070046 0.453526 -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 -0.056195 0.020185 -0.000147 11 H 0.000972 -0.034194 0.383704 -0.018274 0.013588 -0.000185 12 F 0.049326 0.290517 0.017354 -0.008277 -0.025356 -0.000069 13 C -0.030279 0.268125 -0.077551 0.071027 -0.017126 -0.001000 14 C 0.043166 -0.112805 -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 0.001967 0.000007 18 H -0.000473 -0.031433 -0.010915 0.001041 0.001515 0.000008 19 H -0.000907 0.001363 0.007529 -0.006352 -0.001750 0.000031 20 H 0.396354 -0.029242 -0.001288 0.014154 -0.015588 -0.001327 21 H 0.374044 -0.010510 -0.014325 0.013442 -0.035516 -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 -0.070046 -0.018843 0.400795 0.383704 0.017354 4 C -0.049462 0.453526 0.396359 -0.056195 -0.018274 -0.008277 5 C 0.463874 -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 0.575157 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 0.001441 -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 0.268125 -0.112805 -0.002833 0.007045 0.000136 -0.031433 3 C -0.077551 -0.003697 -0.000616 0.000727 -0.002003 -0.010915 4 C 0.071027 0.004038 -0.000457 0.000307 -0.000490 0.001041 5 C -0.017126 -0.016799 -0.000472 -0.000075 0.001967 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 0.001441 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 0.072845 -0.069347 -0.028757 -0.045788 0.413368 14 C 0.072845 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 -0.028757 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 0.377894 -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 0.374044 2 Si 0.001363 -0.029242 -0.010510 3 C 0.007529 -0.001288 -0.014325 4 C -0.006352 0.014154 0.013442 5 C -0.001750 -0.015588 -0.035516 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 0.377894 -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 -0.131545 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 -0.452132 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 0.115283 5 C 0.120417 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 -0.695604 13 C -0.276812 14 C 0.091098 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 -0.695604 13 C -0.316703 14 C 0.021553 Electronic spatial extent (au): = 1312.7176 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3866 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= 6.0881 YYY= -6.4724 ZZZ= 4.9844 XYY= 2.1157 XXY= -3.2720 XXZ= 4.4452 XZZ= -1.2331 YZZ= 2.0570 YYZ= 3.0970 XYZ= 2.4049 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.3697 YYYY= -363.4681 ZZZZ= -288.8904 XXXY= -7.4541 XXXZ= 4.0061 YYYX= -6.4297 YYYZ= -8.9229 ZZZX= 2.3260 ZZZY= -3.1366 XXYY= -256.2468 XXZZ= -242.0783 YYZZ= -107.1608 XXYZ= -5.0578 YYXZ= 1.6855 ZZXY= 1.3442 N-N= 4.849421723784D+02 E-N=-2.446233772569D+03 KE= 6.240394362503D+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 -0.000002495 -0.000000327 0.000002948 2 14 -0.000000829 0.000001927 0.000003480 3 6 0.000000188 -0.000000291 0.000001415 4 6 0.000002232 -0.000000948 -0.000002989 5 6 -0.000002500 -0.000000469 -0.000003050 6 1 -0.000000123 -0.000000822 -0.000000123 7 1 -0.000000514 -0.000000792 -0.000000862 8 1 0.000000701 -0.000000016 -0.000000400 9 1 0.000000313 -0.000000573 -0.000001141 10 1 0.000000135 -0.000000293 -0.000000394 11 1 0.000000542 -0.000000040 -0.000000084 12 9 0.000005767 0.000000811 -0.000000080 13 6 -0.000003178 0.000002693 -0.000002518 14 6 0.000001244 -0.000003063 0.000001250 15 1 -0.000000215 -0.000000526 -0.000000711 16 1 -0.000000022 0.000000886 0.000000200 17 1 0.000000472 -0.000000839 0.000001349 18 1 -0.000000477 0.000001653 -0.000001048 19 1 0.000000104 0.000001465 0.000000610 20 1 -0.000000951 -0.000000619 0.000001008 21 1 -0.000000394 0.000000182 0.000001141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005767 RMS 0.000001566 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 484.9256678590 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-77271/392/Gau-380464.chk" B after Tr= 0.000035 -0.000068 -0.000063 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=0.66D-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 0.51659472D+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= 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 -10.17197 -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 0.24350 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 0.67074 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 0.80930 Alpha virt. eigenvalues -- 0.83221 0.85839 0.86587 0.88230 0.89268 Alpha virt. eigenvalues -- 0.92236 0.94062 0.95532 0.97451 0.98427 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 2.42693 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 3.41886 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 -- 3.80087 3.81732 3.85874 3.90921 3.93746 Alpha virt. eigenvalues -- 4.18903 4.19715 4.21143 4.23240 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 5.760838 0.238760 0.014557 -0.053837 0.042285 -0.024213 2 Si 0.238760 11.529204 0.297586 -0.063105 -0.042857 0.001744 3 C 0.014557 0.297586 5.729627 0.092767 -0.067081 0.012162 4 C -0.053837 -0.063105 0.092767 5.300947 0.125484 -0.032610 5 C 0.042285 -0.042857 -0.067081 0.125484 5.383066 0.399156 6 H -0.024213 0.001744 0.012162 -0.032610 0.399156 0.608634 7 H -0.081743 0.018633 -0.009842 -0.049508 0.463852 -0.040307 8 H -0.008240 0.014298 -0.070036 0.453446 -0.054574 -0.008766 9 H 0.018777 0.003656 -0.018875 0.396419 -0.042623 -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 0.290509 0.017447 -0.008245 -0.025400 -0.000070 13 C -0.030081 0.268336 -0.077505 0.071014 -0.017133 -0.000998 14 C 0.042986 -0.112907 -0.003788 0.004123 -0.016774 -0.000153 15 H -0.001444 -0.002843 -0.000620 -0.000457 -0.000468 0.000001 16 H 0.000498 0.007043 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 0.007528 -0.006358 -0.001773 0.000031 20 H 0.396457 -0.029291 -0.001294 0.014151 -0.015656 -0.001321 21 H 0.374032 -0.010511 -0.014317 0.013418 -0.035510 -0.012362 7 8 9 10 11 12 1 C -0.081743 -0.008240 0.018777 -0.015234 0.000944 0.049193 2 Si 0.018633 0.014298 0.003656 -0.006578 -0.034181 0.290509 3 C -0.009842 -0.070036 -0.018875 0.400757 0.383688 0.017447 4 C -0.049508 0.453446 0.396419 -0.056183 -0.018295 -0.008245 5 C 0.463852 -0.054574 -0.042623 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 -0.001119 -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 -0.030081 0.042986 -0.001444 0.000498 -0.005014 -0.000503 2 Si 0.268336 -0.112907 -0.002843 0.007043 0.000126 -0.031460 3 C -0.077505 -0.003788 -0.000620 0.000730 -0.002001 -0.010957 4 C 0.071014 0.004123 -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 -0.001119 -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 -0.069364 -0.028728 -0.045832 0.413405 14 C 0.072788 5.339670 0.444971 0.396268 0.415674 -0.026731 15 H -0.069364 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 0.377794 -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 -0.002908 0.000086 -0.000100 0.000593 -0.000046 19 20 21 1 C -0.000882 0.396457 0.374032 2 Si 0.001353 -0.029291 -0.010511 3 C 0.007528 -0.001294 -0.014317 4 C -0.006358 0.014151 0.013418 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 0.377794 -0.004170 0.009838 14 C -0.039594 0.001964 -0.002908 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 -0.131177 6 H 0.100089 7 H 0.111648 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 -0.496036 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 0.122982 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473781 2 Si 1.662484 3 C -0.434174 4 C 0.021270 5 C 0.080560 12 F -0.530395 13 C -0.207231 14 C -0.118733 APT charges: 1 1 C -0.294132 2 Si 1.581186 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 -0.695652 13 C -0.276802 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 1.581186 3 C -0.313930 4 C 0.015935 5 C 0.020892 12 F -0.695652 13 C -0.316758 14 C 0.021630 Electronic spatial extent (au): = 1312.8930 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= -6.4554 ZZZ= 4.9969 XYY= 2.1176 XXY= -3.2698 XXZ= 4.4472 XZZ= -1.2330 YZZ= 2.0619 YYZ= 3.1011 XYZ= 2.4058 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.6036 YYYY= -363.2848 ZZZZ= -289.1254 XXXY= -7.3643 XXXZ= 4.0629 YYYX= -6.3296 YYYZ= -8.9749 ZZZX= 2.3547 ZZZY= -3.1806 XXYY= -256.2442 XXZZ= -242.1460 YYZZ= -107.1645 XXYZ= -5.0669 YYXZ= 1.6992 ZZXY= 1.3674 N-N= 4.849256678590D+02 E-N=-2.446200489825D+03 KE= 6.240393789018D+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 0.000005021 -0.000001566 -0.000006309 2 14 -0.000000126 -0.000010678 -0.000007048 3 6 -0.000005906 -0.000002129 0.000007897 4 6 -0.000002070 -0.000000268 0.000003758 5 6 0.000002775 0.000005828 -0.000004868 6 1 0.000000549 -0.000000236 -0.000000617 7 1 0.000000082 0.000000496 -0.000000744 8 1 -0.000000063 -0.000000529 -0.000000264 9 1 -0.000000258 -0.000000168 0.000000127 10 1 -0.000000096 0.000000130 0.000000534 11 1 -0.000000638 -0.000000612 0.000000703 12 9 0.000010969 -0.000006271 -0.000007703 13 6 -0.000000497 0.000003760 -0.000002787 14 6 -0.000008390 0.000006731 0.000013210 15 1 -0.000001132 0.000000042 0.000001048 16 1 -0.000000540 0.000002655 0.000001890 17 1 -0.000001516 0.000000280 0.000002595 18 1 0.000000767 0.000001403 -0.000001077 19 1 0.000000493 0.000001730 -0.000000054 20 1 0.000000247 -0.000000189 -0.000000031 21 1 0.000000329 -0.000000409 -0.000000259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013210 RMS 0.000003947 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 484.9515335009 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-77271/392/Gau-380464.chk" B after Tr= -0.000035 0.000068 0.000063 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) = -626.034857326 A.U. after 6 cycles NFock= 6 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 0.51677550D+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= 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 -24.64787 -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 0.80935 Alpha virt. eigenvalues -- 0.83222 0.85846 0.86587 0.88228 0.89278 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 1.47688 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 1.93571 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 2.25752 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 2.83487 2.84829 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 -- 3.80084 3.81732 3.85860 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 4.42207 Alpha virt. eigenvalues -- 4.46365 5.97230 6.40391 6.43808 6.49436 Alpha virt. eigenvalues -- 9.10154 9.10296 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 24.04322 66.89346 Alpha virt. eigenvalues -- 141.47463 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.761412 0.238706 0.013771 -0.053587 0.042206 -0.024181 2 Si 0.238706 11.529357 0.297851 -0.063429 -0.042786 0.001732 3 C 0.013771 0.297851 5.729579 0.092832 -0.066880 0.012154 4 C -0.053587 -0.063429 0.092832 5.301236 0.125207 -0.032619 5 C 0.042206 -0.042786 -0.066880 0.125207 5.383244 0.399142 6 H -0.024181 0.001732 0.012154 -0.032619 0.399142 0.608646 7 H -0.081762 0.018612 -0.009791 -0.049564 0.463885 -0.040310 8 H -0.008232 0.014322 -0.070014 0.453350 -0.054520 -0.008772 9 H 0.018772 0.003679 -0.018888 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 -0.030027 0.267644 -0.077304 0.071032 -0.017121 -0.000997 14 C 0.043075 -0.112584 -0.003674 0.004126 -0.016775 -0.000151 15 H -0.001448 -0.002861 -0.000622 -0.000459 -0.000467 0.000001 16 H 0.000501 0.007085 0.000728 0.000307 -0.000077 -0.000000 17 H -0.005028 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 0.001326 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 -0.018888 0.400862 0.383703 0.017162 4 C -0.049564 0.453350 0.396408 -0.056385 -0.018203 -0.008132 5 C 0.463885 -0.054520 -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 0.604617 -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 0.563027 -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 -0.001137 -0.001453 -0.001263 0.001489 -0.023551 14 C -0.000694 -0.000122 0.000348 -0.001714 0.002807 -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 -0.002601 21 H 0.007513 0.001013 -0.000134 -0.000136 -0.000176 0.000627 13 14 15 16 17 18 1 C -0.030027 0.043075 -0.001448 0.000501 -0.005028 -0.000491 2 Si 0.267644 -0.112584 -0.002861 0.007085 0.000101 -0.031398 3 C -0.077304 -0.003674 -0.000622 0.000728 -0.002002 -0.010885 4 C 0.071032 0.004126 -0.000459 0.000307 -0.000489 0.001023 5 C -0.017121 -0.016775 -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 -0.001137 -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 0.002807 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 -0.039671 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 0.001326 -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 -0.002601 0.000627 13 C 0.378005 -0.004177 0.009806 14 C -0.039671 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 0.579601 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 -0.718205 2 Si 1.662853 3 C -0.680505 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 0.131985 11 H 0.114479 12 F -0.530405 13 C -0.452348 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 -0.530405 13 C -0.207688 14 C -0.118462 APT charges: 1 1 C -0.294215 2 Si 1.581132 3 C -0.291145 4 C 0.115251 5 C 0.120514 6 H -0.059612 7 H -0.039944 8 H -0.044849 9 H -0.054477 10 H -0.019787 11 H -0.002894 12 F -0.695647 13 C -0.276824 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 1.581132 3 C -0.313826 4 C 0.015924 5 C 0.020958 12 F -0.695647 13 C -0.316677 14 C 0.021527 Electronic spatial extent (au): = 1312.6132 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3886 Y= 0.5040 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= 6.0988 YYY= -6.4795 ZZZ= 4.9887 XYY= 2.1231 XXY= -3.2712 XXZ= 4.4374 XZZ= -1.2361 YZZ= 2.0536 YYZ= 3.0898 XYZ= 2.4049 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.2513 YYYY= -363.4937 ZZZZ= -288.8289 XXXY= -7.4310 XXXZ= 3.8688 YYYX= -6.4194 YYYZ= -8.8590 ZZZX= 2.1842 ZZZY= -3.1080 XXYY= -256.2371 XXZZ= -242.0484 YYZZ= -107.1469 XXYZ= -5.0475 YYXZ= 1.6418 ZZXY= 1.3490 N-N= 4.849515335009D+02 E-N=-2.446252515613D+03 KE= 6.240394943722D+02 Exact polarizability: 108.075 0.785 88.513 -0.629 2.800 80.894 Approx polarizability: 132.849 -0.439 124.778 -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 -0.000005631 0.000000337 0.000006671 2 14 0.000000667 0.000010081 0.000006680 3 6 0.000006268 0.000002128 -0.000009636 4 6 0.000002813 -0.000000057 -0.000003403 5 6 -0.000004001 -0.000006551 0.000005040 6 1 -0.000000764 -0.000001444 0.000001319 7 1 -0.000000086 -0.000002054 -0.000000215 8 1 0.000000418 0.000000801 -0.000000388 9 1 0.000000379 -0.000000874 -0.000001256 10 1 0.000000870 -0.000001095 -0.000002090 11 1 0.000001489 0.000001165 -0.000001670 12 9 -0.000011071 0.000005413 0.000007237 13 6 0.000000273 -0.000002830 0.000003111 14 6 0.000008568 -0.000005064 -0.000012177 15 1 0.000000811 0.000000702 -0.000000849 16 1 0.000000210 -0.000000655 -0.000000686 17 1 0.000001133 -0.000000308 -0.000001380 18 1 -0.000000159 0.000000532 0.000000675 19 1 0.000000007 -0.000000277 0.000000257 20 1 -0.000001100 -0.000000478 0.000001514 21 1 -0.000001094 0.000000528 0.000001247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012177 RMS 0.000003927 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 484.9357084276 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-77271/392/Gau-380464.chk" B after Tr= 0.000032 0.000033 -0.000074 Rot= 1.000000 -0.000019 -0.000020 -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=0.30D-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 0.51672713D+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= 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 -10.17196 -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 -0.57006 -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 0.00509 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 0.35529 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 -- 0.83216 0.85845 0.86600 0.88227 0.89275 Alpha virt. eigenvalues -- 0.92240 0.94066 0.95536 0.97461 0.98412 Alpha virt. eigenvalues -- 1.04026 1.05327 1.06663 1.08562 1.09060 Alpha virt. eigenvalues -- 1.13128 1.14712 1.15517 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 3.03605 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 5.761163 0.238704 0.014421 -0.053732 0.042112 -0.024194 2 Si 0.238704 11.529060 0.297569 -0.063288 -0.042704 0.001726 3 C 0.014421 0.297569 5.729462 0.093016 -0.067272 0.012147 4 C -0.053732 -0.063288 0.093016 5.301143 0.125315 -0.032587 5 C 0.042112 -0.042704 -0.067272 0.125315 5.383553 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 0.014305 -0.070015 0.453403 -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 -0.056252 0.020188 -0.000147 11 H 0.000952 -0.034242 0.383699 -0.018277 0.013631 -0.000185 12 F 0.049290 0.290303 0.017323 -0.008244 -0.025316 -0.000070 13 C -0.030242 0.268459 -0.077416 0.070952 -0.017055 -0.000999 14 C 0.043074 -0.112883 -0.003731 0.004118 -0.016781 -0.000152 15 H -0.001439 -0.002875 -0.000624 -0.000458 -0.000462 0.000001 16 H 0.000497 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 -0.000479 -0.031455 -0.010944 0.001038 0.001525 0.000008 19 H -0.000901 0.001385 0.007522 -0.006341 -0.001780 0.000031 20 H 0.396404 -0.029304 -0.001290 0.014174 -0.015634 -0.001326 21 H 0.374093 -0.010472 -0.014312 0.013383 -0.035575 -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 0.014305 0.003666 -0.006595 -0.034242 0.290303 3 C -0.009800 -0.070015 -0.018892 0.400805 0.383699 0.017323 4 C -0.049538 0.453403 0.396426 -0.056252 -0.018277 -0.008244 5 C 0.463797 -0.054585 -0.042648 0.020188 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 0.575161 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 0.000497 -0.004989 -0.000479 2 Si 0.268459 -0.112883 -0.002875 0.007032 0.000085 -0.031455 3 C -0.077416 -0.003731 -0.000624 0.000727 -0.002006 -0.010944 4 C 0.070952 0.004118 -0.000458 0.000309 -0.000488 0.001038 5 C -0.017055 -0.016781 -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 -0.069101 -0.028840 -0.045887 0.413412 14 C 0.073014 5.339508 0.444773 0.396400 0.415699 -0.026737 15 H -0.069101 0.444773 0.548040 -0.031168 -0.031750 -0.005136 16 H -0.028840 0.396400 -0.031168 0.586904 -0.032759 -0.007397 17 H -0.045887 0.415699 -0.031750 -0.032759 0.577115 0.007489 18 H 0.413412 -0.026737 -0.005136 -0.007397 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 0.009786 -0.002869 0.000085 -0.000100 0.000589 -0.000046 19 20 21 1 C -0.000901 0.396404 0.374093 2 Si 0.001385 -0.029304 -0.010472 3 C 0.007522 -0.001290 -0.014312 4 C -0.006341 0.014174 0.013383 5 C -0.001780 -0.015634 -0.035575 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 0.009786 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 -0.718345 2 Si 1.662876 3 C -0.680390 4 C -0.184072 5 C -0.131347 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 -0.473987 2 Si 1.662876 3 C -0.434004 4 C 0.021232 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 -0.059622 7 H -0.039920 8 H -0.044863 9 H -0.054483 10 H -0.019770 11 H -0.002914 12 F -0.695665 13 C -0.276873 14 C 0.091248 15 H -0.007732 16 H -0.046766 17 H -0.015147 18 H -0.026044 19 H -0.013865 20 H -0.008641 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 0.020929 12 F -0.695665 13 C -0.316781 14 C 0.021603 Electronic spatial extent (au): = 1312.7456 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= 6.0845 YYY= -6.4736 ZZZ= 4.9930 XYY= 2.1186 XXY= -3.2720 XXZ= 4.4496 XZZ= -1.2321 YZZ= 2.0576 YYZ= 3.1032 XYZ= 2.4025 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.3371 YYYY= -363.4243 ZZZZ= -289.0598 XXXY= -7.4451 XXXZ= 4.0174 YYYX= -6.4337 YYYZ= -8.8586 ZZZX= 2.3038 ZZZY= -3.1059 XXYY= -256.2243 XXZZ= -242.0675 YYZZ= -107.1738 XXYZ= -5.0604 YYXZ= 1.6874 ZZXY= 1.3358 N-N= 4.849357084276D+02 E-N=-2.446220521858D+03 KE= 6.240394140019D+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 -0.000009259 -0.000000328 0.000012368 2 14 -0.000005424 0.000008511 -0.000015268 3 6 -0.000004978 0.000002419 0.000001815 4 6 -0.000000647 0.000002950 -0.000005208 5 6 -0.000009128 -0.000002749 0.000002302 6 1 -0.000000858 -0.000000833 0.000000699 7 1 -0.000001186 -0.000001647 -0.000000452 8 1 0.000001044 0.000000804 -0.000000588 9 1 -0.000000105 -0.000000245 -0.000002034 10 1 -0.000000391 0.000000331 0.000000129 11 1 -0.000000124 -0.000000405 0.000000070 12 9 0.000034534 0.000007427 -0.000020069 13 6 0.000003284 -0.000011734 0.000003498 14 6 -0.000002184 -0.000001034 0.000011902 15 1 -0.000007543 0.000006868 -0.000000450 16 1 -0.000000375 -0.000003994 0.000009303 17 1 0.000003065 -0.000003684 -0.000006289 18 1 0.000000068 0.000000220 0.000003217 19 1 0.000002841 -0.000002646 -0.000000151 20 1 -0.000001484 -0.000001633 0.000002601 21 1 -0.000001150 0.000001403 0.000002605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034534 RMS 0.000006933 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 484.9413849993 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-77271/392/Gau-380464.chk" B after Tr= -0.000032 -0.000033 0.000074 Rot= 1.000000 0.000019 0.000020 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 0.51662792D+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= 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 -10.17100 -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 -0.76043 Alpha occ. eigenvalues -- -0.71203 -0.65209 -0.62026 -0.57008 -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 -- 1.23326 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 -- 1.57122 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 2.12016 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 2.56418 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 3.20656 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 -- 3.80077 3.81723 3.85851 3.90923 3.93755 Alpha virt. eigenvalues -- 4.18902 4.19724 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 5.761080 0.238765 0.013908 -0.053691 0.042380 -0.024199 2 Si 0.238765 11.529500 0.297869 -0.063248 -0.042938 0.001751 3 C 0.013908 0.297869 5.729733 0.092586 -0.066689 0.012170 4 C -0.053691 -0.063248 0.092586 5.301043 0.125371 -0.032643 5 C 0.042380 -0.042938 -0.066689 0.125371 5.382761 0.399151 6 H -0.024199 0.001751 0.012170 -0.032643 0.399151 0.608632 7 H -0.081772 0.018597 -0.009833 -0.049535 0.463940 -0.040310 8 H -0.008255 0.014315 -0.070035 0.453393 -0.054509 -0.008762 9 H 0.018755 0.003669 -0.018871 0.396401 -0.042594 -0.000701 10 H -0.015254 -0.006584 0.400815 -0.056315 0.020231 -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 -0.025425 -0.000069 13 C -0.029870 0.267519 -0.077389 0.071093 -0.017199 -0.000997 14 C 0.042985 -0.112605 -0.003731 0.004132 -0.016768 -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 0.001957 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 -0.015692 -0.001311 21 H 0.373906 -0.010525 -0.014276 0.013372 -0.035322 -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 0.003669 -0.006584 -0.034185 0.290631 3 C -0.009833 -0.070035 -0.018871 0.400815 0.383692 0.017287 4 C -0.049535 0.453393 0.396401 -0.056315 -0.018222 -0.008134 5 C 0.463940 -0.054509 -0.042594 0.020231 0.013570 -0.025425 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 -0.023550 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 -0.002598 21 H 0.007510 0.001010 -0.000134 -0.000136 -0.000176 0.000631 13 14 15 16 17 18 1 C -0.029870 0.042985 -0.001452 0.000501 -0.005054 -0.000514 2 Si 0.267519 -0.112605 -0.002828 0.007096 0.000142 -0.031403 3 C -0.077389 -0.003731 -0.000618 0.000731 -0.001997 -0.010898 4 C 0.071093 0.004132 -0.000458 0.000305 -0.000491 0.001030 5 C -0.017199 -0.016768 -0.000473 -0.000076 0.001957 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 -0.023550 -0.020289 0.003326 -0.000235 -0.000506 -0.003744 13 C 5.538702 0.072556 -0.069554 -0.028705 -0.045695 0.413400 14 C 0.072556 5.339356 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 0.413400 -0.026799 -0.005054 -0.007480 0.007487 0.572248 19 H 0.377834 -0.039512 0.007422 -0.007776 -0.005925 -0.035210 20 H -0.004191 0.001978 0.000073 0.000009 -0.000202 -0.000100 21 H 0.009858 -0.002960 0.000088 -0.000100 0.000598 -0.000046 19 20 21 1 C -0.000896 0.396513 0.373906 2 Si 0.001295 -0.029289 -0.010525 3 C 0.007472 -0.001277 -0.014276 4 C -0.006325 0.014129 0.013372 5 C -0.001757 -0.015692 -0.035322 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 -0.002598 0.000631 13 C 0.377834 -0.004191 0.009858 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 -0.005925 -0.000202 0.000598 18 H -0.035210 -0.000100 -0.000046 19 H 0.579629 0.000100 -0.000065 20 H 0.000100 0.561033 -0.031812 21 H -0.000065 -0.031812 0.577976 Mulliken charges: 1 1 C -0.717994 2 Si 1.662458 3 C -0.680649 4 C -0.183794 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 0.121416 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 -0.473636 2 Si 1.662458 3 C -0.434211 4 C 0.021518 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 0.120455 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 -0.013810 20 H -0.008683 21 H -0.010487 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313303 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): = 1312.7607 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= 0.3456 XZ= -1.9469 YZ= 1.3239 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3383 YY= 0.7022 ZZ= -2.0405 XY= 0.3456 XZ= -1.9469 YZ= 1.3239 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0927 YYY= -6.4614 ZZZ= 4.9926 XYY= 2.1219 XXY= -3.2694 XXZ= 4.4349 XZZ= -1.2370 YZZ= 2.0579 YYZ= 3.0877 XYZ= 2.4081 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.5215 YYYY= -363.3546 ZZZZ= -288.8947 XXXY= -7.3516 XXXZ= 3.9144 YYYX= -6.3157 YYYZ= -8.9753 ZZZX= 2.2351 ZZZY= -3.1827 XXYY= -256.2578 XXZZ= -242.1272 YYZZ= -107.1376 XXYZ= -5.0540 YYXZ= 1.6536 ZZXY= 1.3806 N-N= 4.849413849993D+02 E-N=-2.446232227232D+03 KE= 6.240394088572D+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 0.000008873 -0.000000628 -0.000012004 2 14 0.000006068 -0.000009190 0.000015043 3 6 0.000005323 -0.000002135 -0.000003618 4 6 0.000001428 -0.000003399 0.000005607 5 6 0.000008001 0.000002116 -0.000002171 6 1 0.000000514 -0.000000588 -0.000000031 7 1 0.000001060 0.000000002 -0.000000233 8 1 -0.000000638 -0.000000486 -0.000000221 9 1 0.000000206 -0.000000847 0.000000948 10 1 0.000000982 -0.000001558 -0.000001337 11 1 0.000001100 0.000000623 -0.000001449 12 9 -0.000034748 -0.000008176 0.000019488 13 6 -0.000003758 0.000011337 -0.000003980 14 6 0.000007775 0.000007034 -0.000007793 15 1 0.000004855 -0.000003346 -0.000008372 16 1 -0.000006152 0.000007508 -0.000002609 17 1 0.000000247 -0.000004049 0.000007894 18 1 -0.000000065 0.000002507 -0.000003757 19 1 -0.000001993 0.000003819 0.000001335 20 1 0.000000558 0.000000843 -0.000001335 21 1 0.000000365 -0.000001389 -0.000001406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034748 RMS 0.000006973 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 484.9041679139 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-77271/392/Gau-380464.chk" B after Tr= 0.000019 0.000025 -0.000010 Rot= 1.000000 0.000046 -0.000003 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) = -626.034857123 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 0.51649994D+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 0.05093 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 0.11570 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 1.77945 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 2.07614 2.09210 2.12005 2.14088 Alpha virt. eigenvalues -- 2.16135 2.18101 2.19666 2.21550 2.22844 Alpha virt. eigenvalues -- 2.23686 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 2.60893 2.64467 Alpha virt. eigenvalues -- 2.70407 2.73801 2.75553 2.76776 2.78105 Alpha virt. eigenvalues -- 2.80008 2.80942 2.81523 2.83484 2.84833 Alpha virt. eigenvalues -- 2.87115 2.90103 2.91200 2.98212 3.03589 Alpha virt. eigenvalues -- 3.12035 3.20657 3.21798 3.23703 3.26762 Alpha virt. eigenvalues -- 3.27617 3.28641 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 5.760253 0.239097 0.014129 -0.053582 0.042662 -0.024209 2 Si 0.239097 11.529200 0.297659 -0.063197 -0.043023 0.001733 3 C 0.014129 0.297659 5.729791 0.092631 -0.066993 0.012133 4 C -0.053582 -0.063197 0.092631 5.301453 0.125046 -0.032596 5 C 0.042662 -0.043023 -0.066993 0.125046 5.383415 0.399166 6 H -0.024209 0.001733 0.012133 -0.032596 0.399166 0.608655 7 H -0.081711 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 0.003650 -0.018888 0.396436 -0.042645 -0.000689 10 H -0.015265 -0.006539 0.400783 -0.056340 0.020250 -0.000148 11 H 0.000963 -0.034231 0.383697 -0.018247 0.013592 -0.000185 12 F 0.049124 0.290541 0.017197 -0.008142 -0.025291 -0.000070 13 C -0.030264 0.268238 -0.077245 0.070983 -0.017087 -0.000999 14 C 0.043002 -0.112863 -0.003774 0.004135 -0.016773 -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 0.001945 0.000007 18 H -0.000486 -0.031447 -0.010908 0.001023 0.001522 0.000008 19 H -0.000891 0.001301 0.007491 -0.006315 -0.001768 0.000031 20 H 0.396511 -0.029314 -0.001282 0.014126 -0.015699 -0.001311 21 H 0.373969 -0.010480 -0.014262 0.013397 -0.035521 -0.012374 7 8 9 10 11 12 1 C -0.081711 -0.008202 0.018791 -0.015265 0.000963 0.049124 2 Si 0.018618 0.014290 0.003650 -0.006539 -0.034231 0.290541 3 C -0.009766 -0.069982 -0.018888 0.400783 0.383697 0.017197 4 C -0.049539 0.453349 0.396436 -0.056340 -0.018247 -0.008142 5 C 0.463760 -0.054575 -0.042645 0.020250 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 9.253169 13 C 0.000838 -0.001121 -0.001450 -0.001263 0.001485 -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 0.003308 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 0.043002 -0.001437 0.000497 -0.005010 -0.000486 2 Si 0.268238 -0.112863 -0.002831 0.007053 0.000113 -0.031447 3 C -0.077245 -0.003774 -0.000615 0.000729 -0.001994 -0.010908 4 C 0.070983 0.004135 -0.000457 0.000305 -0.000491 0.001023 5 C -0.017087 -0.016773 -0.000472 -0.000075 0.001945 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 -0.001263 -0.001716 0.000006 0.000004 0.000001 0.000029 11 H 0.001485 0.002824 0.000005 -0.000015 0.000015 0.001409 12 F -0.023392 -0.020293 0.003308 -0.000235 -0.000500 -0.003725 13 C 5.537196 0.073076 -0.069413 -0.028735 -0.045767 0.413314 14 C 0.073076 5.339357 0.444994 0.396261 0.415644 -0.026690 15 H -0.069413 0.444994 0.548021 -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 0.413314 -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 -0.000891 0.396511 0.373969 2 Si 0.001301 -0.029314 -0.010480 3 C 0.007491 -0.001282 -0.014262 4 C -0.006315 0.014126 0.013397 5 C -0.001768 -0.015699 -0.035521 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 0.561059 -0.031808 21 H -0.000066 -0.031808 0.578005 Mulliken charges: 1 1 C -0.717942 2 Si 1.662433 3 C -0.680531 4 C -0.183978 5 C -0.131434 6 H 0.100099 7 H 0.111623 8 H 0.105087 9 H 0.100212 10 H 0.131994 11 H 0.114415 12 F -0.530379 13 C -0.452011 14 C -0.495957 15 H 0.139302 16 H 0.116589 17 H 0.121420 18 H 0.124038 19 H 0.120670 20 H 0.121359 21 H 0.122990 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473593 2 Si 1.662433 3 C -0.434122 4 C 0.021321 5 C 0.080288 12 F -0.530379 13 C -0.207302 14 C -0.118646 APT charges: 1 1 C -0.294196 2 Si 1.581118 3 C -0.291142 4 C 0.115302 5 C 0.120511 6 H -0.059610 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 0.091243 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 -0.313379 2 Si 1.581118 3 C -0.313846 4 C 0.015942 5 C 0.020944 12 F -0.695683 13 C -0.316733 14 C 0.021638 Electronic spatial extent (au): = 1313.0748 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= -57.2737 YY= -57.9154 ZZ= -60.6547 XY= 0.3458 XZ= -1.9458 YZ= 1.3279 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3409 YY= 0.6992 ZZ= -2.0401 XY= 0.3458 XZ= -1.9458 YZ= 1.3279 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0918 YYY= -6.4724 ZZZ= 4.9972 XYY= 2.1186 XXY= -3.2740 XXZ= 4.4426 XZZ= -1.2359 YZZ= 2.0603 YYZ= 3.0892 XYZ= 2.4088 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.8651 YYYY= -363.4933 ZZZZ= -288.8864 XXXY= -7.4233 XXXZ= 3.9872 YYYX= -6.3815 YYYZ= -8.8457 ZZZX= 2.3203 ZZZY= -3.0662 XXYY= -256.3382 XXZZ= -242.1488 YYZZ= -107.1604 XXYZ= -5.0272 YYXZ= 1.6797 ZZXY= 1.3511 N-N= 4.849041679139D+02 E-N=-2.446157350547D+03 KE= 6.240390236735D+02 Exact polarizability: 108.086 0.779 88.517 -0.635 2.799 80.896 Approx polarizability: 132.852 -0.447 124.784 -0.212 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 0.000008749 -0.000008645 0.000005402 2 14 -0.000003390 -0.000028788 -0.000012333 3 6 -0.000003325 -0.000003052 -0.000017310 4 6 0.000015135 0.000016802 -0.000016746 5 6 0.000010705 -0.000015598 0.000022051 6 1 -0.000000130 -0.000001984 0.000005715 7 1 0.000002756 -0.000005396 0.000000665 8 1 0.000003990 0.000003948 -0.000000258 9 1 0.000001099 0.000001782 -0.000005162 10 1 -0.000001877 -0.000001487 -0.000003406 11 1 0.000000879 0.000000771 -0.000002665 12 9 0.000016675 0.000067924 0.000011988 13 6 -0.000008831 -0.000021458 -0.000007866 14 6 -0.000032290 -0.000002888 0.000012636 15 1 -0.000000752 -0.000003001 -0.000000649 16 1 -0.000004099 0.000006279 0.000000365 17 1 -0.000005935 -0.000002009 0.000006611 18 1 0.000000690 -0.000000589 -0.000001030 19 1 -0.000000427 -0.000000868 -0.000000722 20 1 0.000001452 -0.000002030 0.000001532 21 1 -0.000001072 0.000000288 0.000001181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067924 RMS 0.000012787 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 484.9730186463 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-77271/392/Gau-380464.chk" B after Tr= -0.000019 -0.000025 0.000010 Rot= 1.000000 -0.000046 0.000003 -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) = -626.034857145 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 0.51686865D+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= 2.42D-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= 2.28D-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 92.49 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 0.05548 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 0.80934 Alpha virt. eigenvalues -- 0.83209 0.85847 0.86601 0.88232 0.89287 Alpha virt. eigenvalues -- 0.92231 0.94078 0.95528 0.97465 0.98422 Alpha virt. eigenvalues -- 1.04025 1.05345 1.06673 1.08566 1.09043 Alpha virt. eigenvalues -- 1.13122 1.14726 1.15537 1.18230 1.18954 Alpha virt. eigenvalues -- 1.23315 1.23897 1.25443 1.27062 1.28449 Alpha virt. eigenvalues -- 1.29366 1.31072 1.32934 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 -- 1.73789 1.77960 1.80031 1.80538 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 2.28580 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 -- 3.55910 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 4.31083 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 -- 141.47473 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.761998 0.238371 0.014199 -0.053842 0.041826 -0.024185 2 Si 0.238371 11.529360 0.297778 -0.063337 -0.042619 0.001743 3 C 0.014199 0.297778 5.729415 0.092968 -0.066971 0.012184 4 C -0.053842 -0.063337 0.092968 5.300730 0.125646 -0.032634 5 C 0.041826 -0.042619 -0.066971 0.125646 5.382900 0.399132 6 H -0.024185 0.001743 0.012184 -0.032634 0.399132 0.608626 7 H -0.081795 0.018627 -0.009866 -0.049534 0.463978 -0.040306 8 H -0.008271 0.014331 -0.070067 0.453446 -0.054519 -0.008747 9 H 0.018758 0.003685 -0.018875 0.396392 -0.042596 -0.000708 10 H -0.015223 -0.006641 0.400836 -0.056227 0.020168 -0.000146 11 H 0.000946 -0.034197 0.383694 -0.018251 0.013609 -0.000186 12 F 0.049364 0.290393 0.017411 -0.008234 -0.025451 -0.000070 13 C -0.029844 0.267741 -0.077562 0.071062 -0.017168 -0.000997 14 C 0.043057 -0.112628 -0.003689 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 -0.000905 0.001379 0.007503 -0.006350 -0.001769 0.000031 20 H 0.396406 -0.029279 -0.001285 0.014177 -0.015627 -0.001326 21 H 0.374029 -0.010516 -0.014326 0.013358 -0.035375 -0.012362 7 8 9 10 11 12 1 C -0.081795 -0.008271 0.018758 -0.015223 0.000946 0.049364 2 Si 0.018627 0.014331 0.003685 -0.006641 -0.034197 0.290393 3 C -0.009866 -0.070067 -0.018875 0.400836 0.383694 0.017411 4 C -0.049534 0.453446 0.396392 -0.056227 -0.018251 -0.008234 5 C 0.463978 -0.054519 -0.042596 0.020168 0.013609 -0.025451 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 0.563038 -0.030085 -0.001540 11 H -0.000245 -0.010792 -0.000675 -0.030085 0.575083 0.000667 12 F -0.000654 -0.000154 -0.000045 -0.001540 0.000667 9.253235 13 C 0.000841 -0.001135 -0.001457 -0.001255 0.001450 -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 0.002365 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 0.043057 -0.001455 0.000502 -0.005032 -0.000508 2 Si 0.267741 -0.112628 -0.002872 0.007075 0.000114 -0.031411 3 C -0.077562 -0.003689 -0.000627 0.000729 -0.002009 -0.010934 4 C 0.071062 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 0.001450 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 5.538619 0.072502 -0.069241 -0.028809 -0.045813 0.413498 14 C 0.072502 5.339492 0.444927 0.396295 0.415634 -0.026845 15 H -0.069241 0.444927 0.547924 -0.031153 -0.031749 -0.005114 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 0.413498 -0.026845 -0.005114 -0.007407 0.007488 0.572226 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 -0.000905 0.396406 0.374029 2 Si 0.001379 -0.029279 -0.010516 3 C 0.007503 -0.001285 -0.014326 4 C -0.006350 0.014177 0.013358 5 C -0.001769 -0.015627 -0.035375 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 0.002365 -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 0.577959 Mulliken charges: 1 1 C -0.718399 2 Si 1.662901 3 C -0.680507 4 C -0.183888 5 C -0.131362 6 H 0.100088 7 H 0.111653 8 H 0.105106 9 H 0.100212 10 H 0.131931 11 H 0.114483 12 F -0.530419 13 C -0.452298 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 0.122973 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.474033 2 Si 1.662901 3 C -0.434092 4 C 0.021429 5 C 0.080379 12 F -0.530419 13 C -0.207617 14 C -0.118549 APT charges: 1 1 C -0.294150 2 Si 1.581201 3 C -0.291233 4 C 0.115227 5 C 0.120415 6 H -0.059615 7 H -0.039895 8 H -0.044829 9 H -0.054481 10 H -0.019746 11 H -0.002931 12 F -0.695617 13 C -0.276871 14 C 0.091036 15 H -0.007618 16 H -0.046757 17 H -0.015140 18 H -0.026030 19 H -0.013802 20 H -0.008680 21 H -0.010485 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313315 2 Si 1.581201 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): = 1312.4313 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= -57.9098 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= 6.0861 YYY= -6.4626 ZZZ= 4.9885 XYY= 2.1221 XXY= -3.2670 XXZ= 4.4419 XZZ= -1.2332 YZZ= 2.0552 YYZ= 3.1017 XYZ= 2.4019 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1162.9904 YYYY= -363.2854 ZZZZ= -289.0679 XXXY= -7.3722 XXXZ= 3.9444 YYYX= -6.3676 YYYZ= -8.9882 ZZZX= 2.2185 ZZZY= -3.2223 XXYY= -256.1433 XXZZ= -242.0456 YYZZ= -107.1511 XXYZ= -5.0872 YYXZ= 1.6612 ZZXY= 1.3653 N-N= 4.849730186463D+02 E-N=-2.446295619008D+03 KE= 6.240398416827D+02 Exact polarizability: 108.066 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 -0.000009339 0.000007582 -0.000005027 2 14 0.000004080 0.000028078 0.000012512 3 6 0.000003445 0.000003316 0.000015519 4 6 -0.000014699 -0.000017062 0.000016891 5 6 -0.000012475 0.000015024 -0.000021704 6 1 0.000000261 -0.000000091 -0.000004827 7 1 -0.000002707 0.000003977 -0.000002142 8 1 -0.000003672 -0.000003902 0.000000156 9 1 -0.000000513 -0.000002599 0.000004075 10 1 0.000002516 0.000000438 0.000001988 11 1 0.000000136 -0.000000583 0.000001301 12 9 -0.000016801 -0.000068641 -0.000012889 13 6 0.000008367 0.000022276 0.000008358 14 6 0.000033233 0.000005760 -0.000011621 15 1 0.000000362 0.000004130 0.000000266 16 1 0.000002848 -0.000004089 0.000001587 17 1 0.000006171 0.000000619 -0.000005273 18 1 -0.000000077 0.000002201 0.000000555 19 1 0.000000830 0.000002360 0.000000559 20 1 -0.000002305 0.000001354 -0.000000130 21 1 0.000000338 -0.000000150 -0.000000154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068641 RMS 0.000012820 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 484.9312593566 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-77271/392/Gau-380464.chk" B after Tr= -0.000047 0.000002 -0.000097 Rot= 1.000000 -0.000004 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) = -626.034856984 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 0.51699700D+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= 5.36D-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 4.95D-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= 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 -- -66.10930 -24.64793 -10.17198 -10.17101 -10.16595 Alpha occ. eigenvalues -- -10.16075 -10.15283 -10.15262 -5.27931 -3.64010 Alpha occ. eigenvalues -- -3.63663 -3.63590 -1.16482 -0.80772 -0.76042 Alpha occ. eigenvalues -- -0.71205 -0.65213 -0.62024 -0.57005 -0.51462 Alpha occ. eigenvalues -- -0.47207 -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 -0.33067 -0.28825 Alpha occ. eigenvalues -- -0.28375 Alpha virt. eigenvalues -- -0.00750 0.00510 0.01398 0.01890 0.03323 Alpha virt. eigenvalues -- 0.03658 0.04073 0.05092 0.05548 0.05895 Alpha virt. eigenvalues -- 0.06266 0.07217 0.08214 0.08562 0.08833 Alpha virt. eigenvalues -- 0.09913 0.10347 0.10763 0.11366 0.11570 Alpha virt. eigenvalues -- 0.11924 0.12467 0.12821 0.13474 0.14438 Alpha virt. eigenvalues -- 0.14676 0.15236 0.15686 0.16233 0.16391 Alpha virt. eigenvalues -- 0.17200 0.18167 0.20083 0.20550 0.20800 Alpha virt. eigenvalues -- 0.21160 0.22858 0.22940 0.24351 0.24936 Alpha virt. eigenvalues -- 0.25708 0.26262 0.26761 0.28084 0.29516 Alpha virt. eigenvalues -- 0.30318 0.30514 0.30926 0.32895 0.33458 Alpha virt. eigenvalues -- 0.33963 0.35536 0.36188 0.36942 0.37657 Alpha virt. eigenvalues -- 0.39792 0.41174 0.42061 0.42238 0.43506 Alpha virt. eigenvalues -- 0.44417 0.46188 0.46713 0.47209 0.48905 Alpha virt. eigenvalues -- 0.51205 0.51349 0.52129 0.54713 0.55186 Alpha virt. eigenvalues -- 0.55720 0.57290 0.58143 0.60230 0.60990 Alpha virt. eigenvalues -- 0.62158 0.63001 0.63681 0.63865 0.65078 Alpha virt. eigenvalues -- 0.66349 0.67077 0.67325 0.70550 0.70848 Alpha virt. eigenvalues -- 0.71895 0.72299 0.73410 0.74235 0.75117 Alpha virt. eigenvalues -- 0.75442 0.76414 0.77454 0.80254 0.80935 Alpha virt. eigenvalues -- 0.83220 0.85810 0.86592 0.88224 0.89268 Alpha virt. eigenvalues -- 0.92253 0.94076 0.95558 0.97470 0.98419 Alpha virt. eigenvalues -- 1.04036 1.05321 1.06646 1.08560 1.09040 Alpha virt. eigenvalues -- 1.13117 1.14726 1.15511 1.18231 1.18931 Alpha virt. eigenvalues -- 1.23328 1.23883 1.25460 1.27058 1.28431 Alpha virt. eigenvalues -- 1.29363 1.31076 1.32965 1.35476 1.36890 Alpha virt. eigenvalues -- 1.38140 1.38564 1.39969 1.43568 1.44079 Alpha virt. eigenvalues -- 1.46137 1.47698 1.48678 1.51041 1.52519 Alpha virt. eigenvalues -- 1.57106 1.65115 1.68290 1.69457 1.72972 Alpha virt. eigenvalues -- 1.73783 1.77965 1.80020 1.80516 1.82452 Alpha virt. eigenvalues -- 1.84301 1.86673 1.87275 1.88369 1.89882 Alpha virt. eigenvalues -- 1.91680 1.93568 1.98035 1.99872 2.02041 Alpha virt. eigenvalues -- 2.02895 2.07587 2.09194 2.12008 2.14075 Alpha virt. eigenvalues -- 2.16147 2.18115 2.19692 2.21529 2.22831 Alpha virt. eigenvalues -- 2.23684 2.25723 2.27158 2.28583 2.30689 Alpha virt. eigenvalues -- 2.32593 2.33655 2.35000 2.37583 2.38624 Alpha virt. eigenvalues -- 2.39611 2.42677 2.43724 2.46503 2.47294 Alpha virt. eigenvalues -- 2.51795 2.56381 2.57224 2.60891 2.64470 Alpha virt. eigenvalues -- 2.70417 2.73801 2.75550 2.76776 2.78109 Alpha virt. eigenvalues -- 2.80019 2.80937 2.81554 2.83462 2.84835 Alpha virt. eigenvalues -- 2.87099 2.90103 2.91190 2.98222 3.03586 Alpha virt. eigenvalues -- 3.12039 3.20663 3.21793 3.23712 3.26770 Alpha virt. eigenvalues -- 3.27614 3.28670 3.29442 3.32884 3.35957 Alpha virt. eigenvalues -- 3.40599 3.41896 3.44016 3.44719 3.47408 Alpha virt. eigenvalues -- 3.49568 3.51091 3.52619 3.54713 3.55474 Alpha virt. eigenvalues -- 3.55954 3.58772 3.60686 3.60855 3.63582 Alpha virt. eigenvalues -- 3.65344 3.65861 3.69918 3.72940 3.73973 Alpha virt. eigenvalues -- 3.80099 3.81721 3.85855 3.90942 3.93735 Alpha virt. eigenvalues -- 4.18883 4.19709 4.21144 4.23238 4.23801 Alpha virt. eigenvalues -- 4.27818 4.31123 4.39663 4.41638 4.42206 Alpha virt. eigenvalues -- 4.46361 5.97212 6.40391 6.43798 6.49428 Alpha virt. eigenvalues -- 9.10146 9.10288 9.23259 9.27056 9.46459 Alpha virt. eigenvalues -- 11.54708 11.66540 11.74059 23.85184 23.89538 Alpha virt. eigenvalues -- 23.96519 23.99483 24.01474 24.04309 66.89336 Alpha virt. eigenvalues -- 141.47444 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.760100 0.238884 0.013430 -0.053255 0.042562 -0.024314 2 Si 0.238884 11.528247 0.298084 -0.063200 -0.042729 0.001742 3 C 0.013430 0.298084 5.728598 0.093166 -0.066428 0.012086 4 C -0.053255 -0.063200 0.093166 5.300812 0.124935 -0.032581 5 C 0.042562 -0.042729 -0.066428 0.124935 5.383140 0.399291 6 H -0.024314 0.001742 0.012086 -0.032581 0.399291 0.608648 7 H -0.081682 0.018638 -0.009803 -0.049473 0.463649 -0.040313 8 H -0.008161 0.014244 -0.069965 0.453475 -0.054667 -0.008794 9 H 0.018785 0.003644 -0.018953 0.396444 -0.042568 -0.000688 10 H -0.015126 -0.006737 0.400794 -0.056119 0.020101 -0.000147 11 H 0.000940 -0.034184 0.383688 -0.018320 0.013603 -0.000185 12 F 0.049141 0.290575 0.017327 -0.008195 -0.025360 -0.000070 13 C -0.029609 0.267979 -0.077011 0.070920 -0.017272 -0.000994 14 C 0.043117 -0.112721 -0.003743 0.004153 -0.016814 -0.000152 15 H -0.001454 -0.002854 -0.000627 -0.000457 -0.000466 0.000001 16 H 0.000503 0.007057 0.000733 0.000306 -0.000077 -0.000000 17 H -0.005026 0.000127 -0.002008 -0.000490 0.001964 0.000007 18 H -0.000500 -0.031380 -0.010973 0.001055 0.001517 0.000008 19 H -0.000945 0.001358 0.007489 -0.006352 -0.001742 0.000031 20 H 0.396427 -0.029302 -0.001258 0.014102 -0.015591 -0.001322 21 H 0.374114 -0.010433 -0.014367 0.013475 -0.035658 -0.012363 7 8 9 10 11 12 1 C -0.081682 -0.008161 0.018785 -0.015126 0.000940 0.049141 2 Si 0.018638 0.014244 0.003644 -0.006737 -0.034184 0.290575 3 C -0.009803 -0.069965 -0.018953 0.400794 0.383688 0.017327 4 C -0.049473 0.453475 0.396444 -0.056119 -0.018320 -0.008195 5 C 0.463649 -0.054667 -0.042568 0.020101 0.013603 -0.025360 6 H -0.040313 -0.008794 -0.000688 -0.000147 -0.000185 -0.000070 7 H 0.588108 0.007969 -0.007857 0.000811 -0.000248 -0.000645 8 H 0.007969 0.604662 -0.040342 0.007608 -0.010857 -0.000153 9 H -0.007857 -0.040342 0.604957 -0.011571 -0.000634 -0.000045 10 H 0.000811 0.007608 -0.011571 0.563132 -0.030106 -0.001516 11 H -0.000248 -0.010857 -0.000634 -0.030106 0.575201 0.000663 12 F -0.000645 -0.000153 -0.000045 -0.001516 0.000663 9.253022 13 C 0.000836 -0.001128 -0.001449 -0.001250 0.001444 -0.023506 14 C -0.000692 -0.000120 0.000349 -0.001711 0.002840 -0.020151 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003303 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000016 -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 0.001414 -0.003727 19 H 0.000000 0.000170 0.000022 0.000038 0.000435 0.002370 20 H -0.008447 -0.000140 -0.000179 0.000020 0.000007 -0.002580 21 H 0.007518 0.001018 -0.000134 -0.000136 -0.000177 0.000627 13 14 15 16 17 18 1 C -0.029609 0.043117 -0.001454 0.000503 -0.005026 -0.000500 2 Si 0.267979 -0.112721 -0.002854 0.007057 0.000127 -0.031380 3 C -0.077011 -0.003743 -0.000627 0.000733 -0.002008 -0.010973 4 C 0.070920 0.004153 -0.000457 0.000306 -0.000490 0.001055 5 C -0.017272 -0.016814 -0.000466 -0.000077 0.001964 0.001517 6 H -0.000994 -0.000152 0.000001 -0.000000 0.000007 0.000008 7 H 0.000836 -0.000692 0.000003 -0.000000 0.000006 0.000003 8 H -0.001128 -0.000120 0.000003 -0.000001 0.000010 0.000057 9 H -0.001449 0.000349 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001250 -0.001711 0.000006 0.000004 0.000001 0.000030 11 H 0.001444 0.002840 0.000005 -0.000016 0.000015 0.001414 12 F -0.023506 -0.020151 0.003303 -0.000235 -0.000509 -0.003727 13 C 5.537762 0.072643 -0.069383 -0.028745 -0.045816 0.413345 14 C 0.072643 5.339458 0.445022 0.396258 0.415649 -0.026727 15 H -0.069383 0.445022 0.547974 -0.031158 -0.031764 -0.005096 16 H -0.028745 0.396258 -0.031158 0.586924 -0.032755 -0.007440 17 H -0.045816 0.415649 -0.031764 -0.032755 0.577176 0.007490 18 H 0.413345 -0.026727 -0.005096 -0.007440 0.007490 0.572267 19 H 0.377891 -0.039601 0.007425 -0.007826 -0.005885 -0.035211 20 H -0.004169 0.001966 0.000073 0.000009 -0.000204 -0.000100 21 H 0.009810 -0.002921 0.000087 -0.000100 0.000594 -0.000046 19 20 21 1 C -0.000945 0.396427 0.374114 2 Si 0.001358 -0.029302 -0.010433 3 C 0.007489 -0.001258 -0.014367 4 C -0.006352 0.014102 0.013475 5 C -0.001742 -0.015591 -0.035658 6 H 0.000031 -0.001322 -0.012363 7 H 0.000000 -0.008447 0.007518 8 H 0.000170 -0.000140 0.001018 9 H 0.000022 -0.000179 -0.000134 10 H 0.000038 0.000020 -0.000136 11 H 0.000435 0.000007 -0.000177 12 F 0.002370 -0.002580 0.000627 13 C 0.377891 -0.004169 0.009810 14 C -0.039601 0.001966 -0.002921 15 H 0.007425 0.000073 0.000087 16 H -0.007826 0.000009 -0.000100 17 H -0.005885 -0.000204 0.000594 18 H -0.035211 -0.000100 -0.000046 19 H 0.579634 0.000100 -0.000065 20 H 0.000100 0.561066 -0.031819 21 H -0.000065 -0.031819 0.577968 Mulliken charges: 1 1 C -0.717930 2 Si 1.662960 3 C -0.680258 4 C -0.184401 5 C -0.131391 6 H 0.100107 7 H 0.111617 8 H 0.105111 9 H 0.100220 10 H 0.131874 11 H 0.114472 12 F -0.530338 13 C -0.452300 14 C -0.496102 15 H 0.139355 16 H 0.116560 17 H 0.121419 18 H 0.124012 19 H 0.120664 20 H 0.121341 21 H 0.123009 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473581 2 Si 1.662960 3 C -0.433912 4 C 0.020930 5 C 0.080333 12 F -0.530338 13 C -0.207624 14 C -0.118768 APT charges: 1 1 C -0.294188 2 Si 1.581362 3 C -0.291317 4 C 0.115326 5 C 0.120502 6 H -0.059606 7 H -0.039950 8 H -0.044883 9 H -0.054456 10 H -0.019727 11 H -0.002943 12 F -0.695737 13 C -0.276843 14 C 0.091161 15 H -0.007637 16 H -0.046772 17 H -0.015196 18 H -0.026065 19 H -0.013868 20 H -0.008631 21 H -0.010533 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313352 2 Si 1.581362 3 C -0.313986 4 C 0.015986 5 C 0.020946 12 F -0.695737 13 C -0.316776 14 C 0.021557 Electronic spatial extent (au): = 1312.7577 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3908 Y= 0.5044 Z= -1.7652 Tot= 1.8770 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2802 YY= -57.9119 ZZ= -60.6561 XY= 0.3455 XZ= -1.9461 YZ= 1.3238 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3358 YY= 0.7042 ZZ= -2.0400 XY= 0.3455 XZ= -1.9461 YZ= 1.3238 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0823 YYY= -6.4674 ZZZ= 5.0009 XYY= 2.1197 XXY= -3.2717 XXZ= 4.4479 XZZ= -1.2372 YZZ= 2.0592 YYZ= 3.1056 XYZ= 2.4093 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.4033 YYYY= -363.4149 ZZZZ= -288.9965 XXXY= -7.3300 XXXZ= 3.8571 YYYX= -6.3046 YYYZ= -8.9350 ZZZX= 2.1661 ZZZY= -3.1477 XXYY= -256.2321 XXZZ= -242.1005 YYZZ= -107.1674 XXYZ= -5.0648 YYXZ= 1.6258 ZZXY= 1.3740 N-N= 4.849312593566D+02 E-N=-2.446211497635D+03 KE= 6.240393964913D+02 Exact polarizability: 108.067 0.773 88.511 -0.623 2.809 80.898 Approx polarizability: 132.834 -0.454 124.780 -0.194 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 0.000003054 -0.000004549 0.000020398 2 14 0.000012801 -0.000002188 -0.000080006 3 6 -0.000020546 -0.000013847 0.000056208 4 6 0.000024788 0.000004014 -0.000009856 5 6 0.000005490 -0.000020173 0.000020427 6 1 -0.000000630 -0.000002384 0.000004588 7 1 0.000001329 -0.000005680 0.000000548 8 1 0.000008593 0.000001254 0.000000421 9 1 0.000001466 0.000001992 -0.000007259 10 1 -0.000001148 0.000009739 0.000010236 11 1 -0.000006830 -0.000008959 0.000011788 12 9 -0.000091539 0.000013220 -0.000019121 13 6 0.000026263 0.000010165 -0.000013595 14 6 0.000025940 0.000010970 -0.000003058 15 1 0.000001812 0.000000807 0.000000028 16 1 0.000002445 0.000001842 0.000000058 17 1 0.000002051 0.000001251 0.000000567 18 1 0.000002826 0.000001679 -0.000001690 19 1 0.000003326 0.000001985 -0.000001384 20 1 0.000000506 -0.000005559 0.000005177 21 1 -0.000001996 0.000004420 0.000005524 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091539 RMS 0.000019476 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 484.9459030147 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-77271/392/Gau-380464.chk" B after Tr= 0.000047 -0.000002 0.000097 Rot= 1.000000 0.000004 -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) = -626.034856978 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 0.51634689D+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 4.56D-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 4.91D-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= 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 -24.64781 -10.17196 -10.17098 -10.16601 Alpha occ. eigenvalues -- -10.16088 -10.15277 -10.15259 -5.27931 -3.64010 Alpha occ. eigenvalues -- -3.63661 -3.63589 -1.16473 -0.80776 -0.76046 Alpha occ. eigenvalues -- -0.71201 -0.65207 -0.62030 -0.57008 -0.51458 Alpha occ. eigenvalues -- -0.47206 -0.46750 -0.44925 -0.44089 -0.43050 Alpha occ. eigenvalues -- -0.41326 -0.40904 -0.39084 -0.37100 -0.36565 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 -- 0.03656 0.04071 0.05096 0.05548 0.05894 Alpha virt. eigenvalues -- 0.06265 0.07218 0.08216 0.08565 0.08833 Alpha virt. eigenvalues -- 0.09910 0.10346 0.10760 0.11359 0.11569 Alpha virt. eigenvalues -- 0.11923 0.12470 0.12825 0.13471 0.14438 Alpha virt. eigenvalues -- 0.14668 0.15243 0.15686 0.16230 0.16398 Alpha virt. eigenvalues -- 0.17195 0.18168 0.20077 0.20544 0.20811 Alpha virt. eigenvalues -- 0.21161 0.22852 0.22942 0.24351 0.24926 Alpha virt. eigenvalues -- 0.25708 0.26262 0.26757 0.28079 0.29533 Alpha virt. eigenvalues -- 0.30326 0.30514 0.30930 0.32903 0.33448 Alpha virt. eigenvalues -- 0.33974 0.35517 0.36195 0.36942 0.37659 Alpha virt. eigenvalues -- 0.39801 0.41180 0.42061 0.42231 0.43496 Alpha virt. eigenvalues -- 0.44433 0.46188 0.46707 0.47222 0.48901 Alpha virt. eigenvalues -- 0.51200 0.51342 0.52134 0.54728 0.55192 Alpha virt. eigenvalues -- 0.55731 0.57301 0.58159 0.60249 0.60993 Alpha virt. eigenvalues -- 0.62148 0.62993 0.63685 0.63856 0.65068 Alpha virt. eigenvalues -- 0.66338 0.67075 0.67316 0.70550 0.70847 Alpha virt. eigenvalues -- 0.71906 0.72295 0.73420 0.74251 0.75118 Alpha virt. eigenvalues -- 0.75444 0.76399 0.77435 0.80273 0.80930 Alpha virt. eigenvalues -- 0.83222 0.85875 0.86582 0.88234 0.89277 Alpha virt. eigenvalues -- 0.92230 0.94067 0.95511 0.97461 0.98428 Alpha virt. eigenvalues -- 1.03983 1.05359 1.06688 1.08567 1.09041 Alpha virt. eigenvalues -- 1.13131 1.14711 1.15543 1.18225 1.18968 Alpha virt. eigenvalues -- 1.23308 1.23900 1.25433 1.27065 1.28452 Alpha virt. eigenvalues -- 1.29374 1.31077 1.32929 1.35476 1.36862 Alpha virt. eigenvalues -- 1.38138 1.38586 1.39945 1.43545 1.44086 Alpha virt. eigenvalues -- 1.46129 1.47671 1.48677 1.51029 1.52497 Alpha virt. eigenvalues -- 1.57143 1.65106 1.68294 1.69508 1.72956 Alpha virt. eigenvalues -- 1.73782 1.77940 1.80029 1.80563 1.82404 Alpha virt. eigenvalues -- 1.84280 1.86711 1.87276 1.88374 1.89870 Alpha virt. eigenvalues -- 1.91683 1.93557 1.98012 1.99896 2.02095 Alpha virt. eigenvalues -- 2.02921 2.07619 2.09220 2.11997 2.14089 Alpha virt. eigenvalues -- 2.16150 2.18092 2.19675 2.21568 2.22874 Alpha virt. eigenvalues -- 2.23703 2.25780 2.27137 2.28573 2.30696 Alpha virt. eigenvalues -- 2.32567 2.33633 2.35017 2.37578 2.38644 Alpha virt. eigenvalues -- 2.39596 2.42714 2.43676 2.46512 2.47304 Alpha virt. eigenvalues -- 2.51826 2.56446 2.57167 2.60907 2.64467 Alpha virt. eigenvalues -- 2.70410 2.73789 2.75540 2.76777 2.78106 Alpha virt. eigenvalues -- 2.80005 2.80957 2.81531 2.83502 2.84829 Alpha virt. eigenvalues -- 2.87126 2.90137 2.91230 2.98229 3.03615 Alpha virt. eigenvalues -- 3.12022 3.20627 3.21821 3.23701 3.26789 Alpha virt. eigenvalues -- 3.27657 3.28671 3.29475 3.32944 3.35986 Alpha virt. eigenvalues -- 3.40585 3.41872 3.44023 3.44742 3.47412 Alpha virt. eigenvalues -- 3.49564 3.51066 3.52585 3.54728 3.55484 Alpha virt. eigenvalues -- 3.55877 3.58780 3.60673 3.60851 3.63624 Alpha virt. eigenvalues -- 3.65353 3.65864 3.69921 3.72955 3.73940 Alpha virt. eigenvalues -- 3.80073 3.81744 3.85879 3.90912 3.93757 Alpha virt. eigenvalues -- 4.18921 4.19717 4.21146 4.23237 4.23792 Alpha virt. eigenvalues -- 4.27792 4.31065 4.39679 4.41632 4.42214 Alpha virt. eigenvalues -- 4.46358 5.97243 6.40391 6.43815 6.49442 Alpha virt. eigenvalues -- 9.10157 9.10305 9.23281 9.27082 9.46474 Alpha virt. eigenvalues -- 11.54718 11.66580 11.74021 23.85181 23.89528 Alpha virt. eigenvalues -- 23.96533 23.99474 24.01471 24.04341 66.89353 Alpha virt. eigenvalues -- 141.47477 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.762160 0.238582 0.014893 -0.054166 0.041921 -0.024080 2 Si 0.238582 11.530318 0.297354 -0.063337 -0.042913 0.001734 3 C 0.014893 0.297354 5.730611 0.092430 -0.067530 0.012230 4 C -0.054166 -0.063337 0.092430 5.301376 0.125756 -0.032649 5 C 0.041921 -0.042913 -0.067530 0.125756 5.383173 0.399008 6 H -0.024080 0.001734 0.012230 -0.032649 0.399008 0.608632 7 H -0.081823 0.018606 -0.009830 -0.049600 0.464088 -0.040304 8 H -0.008311 0.014376 -0.070084 0.453321 -0.054427 -0.008744 9 H 0.018764 0.003691 -0.018809 0.396382 -0.042674 -0.000710 10 H -0.015362 -0.006443 0.400825 -0.056449 0.020318 -0.000147 11 H 0.000970 -0.034243 0.383703 -0.018179 0.013598 -0.000186 12 F 0.049347 0.290360 0.017281 -0.008182 -0.025382 -0.000070 13 C -0.030500 0.268000 -0.077797 0.071125 -0.016981 -0.001001 14 C 0.042944 -0.112769 -0.003719 0.004097 -0.016736 -0.000152 15 H -0.001437 -0.002849 -0.000615 -0.000459 -0.000470 0.000001 16 H 0.000496 0.007072 0.000724 0.000308 -0.000076 -0.000000 17 H -0.005017 0.000100 -0.001995 -0.000489 0.001961 0.000007 18 H -0.000494 -0.031479 -0.010869 0.001012 0.001539 0.000008 19 H -0.000851 0.001322 0.007504 -0.006313 -0.001796 0.000031 20 H 0.396489 -0.029291 -0.001310 0.014201 -0.015734 -0.001315 21 H 0.373885 -0.010563 -0.014220 0.013280 -0.035239 -0.012373 7 8 9 10 11 12 1 C -0.081823 -0.008311 0.018764 -0.015362 0.000970 0.049347 2 Si 0.018606 0.014376 0.003691 -0.006443 -0.034243 0.290360 3 C -0.009830 -0.070084 -0.018809 0.400825 0.383703 0.017281 4 C -0.049600 0.453321 0.396382 -0.056449 -0.018179 -0.008182 5 C 0.464088 -0.054427 -0.042674 0.020318 0.013598 -0.025382 6 H -0.040304 -0.008744 -0.000710 -0.000147 -0.000186 -0.000070 7 H 0.587920 0.007963 -0.007811 0.000817 -0.000244 -0.000658 8 H 0.007963 0.604581 -0.040321 0.007620 -0.010754 -0.000156 9 H -0.007811 -0.040321 0.604942 -0.011508 -0.000704 -0.000045 10 H 0.000817 0.007620 -0.011508 0.562953 -0.030072 -0.001578 11 H -0.000244 -0.010754 -0.000704 -0.030072 0.575040 0.000676 12 F -0.000658 -0.000156 -0.000045 -0.001578 0.000676 9.253384 13 C 0.000843 -0.001128 -0.001458 -0.001269 0.001491 -0.023500 14 C -0.000692 -0.000123 0.000347 -0.001718 0.002806 -0.020222 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 -0.000507 18 H 0.000003 0.000057 -0.000001 0.000028 0.001403 -0.003718 19 H 0.000001 0.000171 0.000022 0.000037 0.000431 0.002362 20 H -0.008454 -0.000140 -0.000178 0.000020 0.000007 -0.002621 21 H 0.007506 0.001006 -0.000134 -0.000136 -0.000176 0.000634 13 14 15 16 17 18 1 C -0.030500 0.042944 -0.001437 0.000496 -0.005017 -0.000494 2 Si 0.268000 -0.112769 -0.002849 0.007072 0.000100 -0.031479 3 C -0.077797 -0.003719 -0.000615 0.000724 -0.001995 -0.010869 4 C 0.071125 0.004097 -0.000459 0.000308 -0.000489 0.001012 5 C -0.016981 -0.016736 -0.000470 -0.000076 0.001961 0.001539 6 H -0.001001 -0.000152 0.000001 -0.000000 0.000007 0.000008 7 H 0.000843 -0.000692 0.000003 -0.000000 0.000006 0.000003 8 H -0.001128 -0.000123 0.000003 -0.000001 0.000010 0.000057 9 H -0.001458 0.000347 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001269 -0.001718 0.000006 0.000004 0.000001 0.000028 11 H 0.001491 0.002806 0.000005 -0.000015 0.000015 0.001403 12 F -0.023500 -0.020222 0.003291 -0.000234 -0.000507 -0.003718 13 C 5.538054 0.072938 -0.069271 -0.028799 -0.045764 0.413467 14 C 0.072938 5.339384 0.444900 0.396299 0.415629 -0.026809 15 H -0.069271 0.444900 0.547971 -0.031152 -0.031758 -0.005094 16 H -0.028799 0.396299 -0.031152 0.586880 -0.032747 -0.007437 17 H -0.045764 0.415629 -0.031758 -0.032747 0.577105 0.007487 18 H 0.413467 -0.026809 -0.005094 -0.007437 0.007487 0.572230 19 H 0.377907 -0.039664 0.007422 -0.007823 -0.005882 -0.035217 20 H -0.004178 0.001977 0.000073 0.000009 -0.000202 -0.000100 21 H 0.009833 -0.002908 0.000086 -0.000100 0.000593 -0.000047 19 20 21 1 C -0.000851 0.396489 0.373885 2 Si 0.001322 -0.029291 -0.010563 3 C 0.007504 -0.001310 -0.014220 4 C -0.006313 0.014201 0.013280 5 C -0.001796 -0.015734 -0.035239 6 H 0.000031 -0.001315 -0.012373 7 H 0.000001 -0.008454 0.007506 8 H 0.000171 -0.000140 0.001006 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 0.002362 -0.002621 0.000634 13 C 0.377907 -0.004178 0.009833 14 C -0.039664 0.001977 -0.002908 15 H 0.007422 0.000073 0.000086 16 H -0.007823 0.000009 -0.000100 17 H -0.005882 -0.000202 0.000593 18 H -0.035217 -0.000100 -0.000047 19 H 0.579619 0.000100 -0.000068 20 H 0.000100 0.561047 -0.031811 21 H -0.000068 -0.031811 0.577995 Mulliken charges: 1 1 C -0.718410 2 Si 1.662373 3 C -0.680779 4 C -0.183463 5 C -0.131405 6 H 0.100079 7 H 0.111659 8 H 0.105081 9 H 0.100204 10 H 0.132052 11 H 0.114427 12 F -0.530461 13 C -0.452010 14 C -0.495809 15 H 0.139342 16 H 0.116594 17 H 0.121447 18 H 0.124030 19 H 0.120684 20 H 0.121411 21 H 0.122955 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.474043 2 Si 1.662373 3 C -0.434301 4 C 0.021822 5 C 0.080333 12 F -0.530461 13 C -0.207296 14 C -0.118426 APT charges: 1 1 C -0.294157 2 Si 1.580956 3 C -0.291054 4 C 0.115202 5 C 0.120423 6 H -0.059618 7 H -0.039902 8 H -0.044822 9 H -0.054509 10 H -0.019826 11 H -0.002889 12 F -0.695563 13 C -0.276784 14 C 0.091115 15 H -0.007637 16 H -0.046732 17 H -0.015145 18 H -0.026070 19 H -0.013806 20 H -0.008693 21 H -0.010491 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313341 2 Si 1.580956 3 C -0.313769 4 C 0.015872 5 C 0.020903 12 F -0.695563 13 C -0.316659 14 C 0.021601 Electronic spatial extent (au): = 1312.7485 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3847 Y= 0.5042 Z= -1.7685 Tot= 1.8788 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2679 YY= -57.9134 ZZ= -60.6568 XY= 0.3444 XZ= -1.9454 YZ= 1.3251 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3448 YY= 0.6993 ZZ= -2.0441 XY= 0.3444 XZ= -1.9454 YZ= 1.3251 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0958 YYY= -6.4674 ZZZ= 4.9848 XYY= 2.1210 XXY= -3.2693 XXZ= 4.4367 XZZ= -1.2318 YZZ= 2.0564 YYZ= 3.0853 XYZ= 2.4014 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.4512 YYYY= -363.3636 ZZZZ= -288.9578 XXXY= -7.4654 XXXZ= 4.0744 YYYX= -6.4446 YYYZ= -8.8989 ZZZX= 2.3727 ZZZY= -3.1409 XXYY= -256.2494 XXZZ= -242.0938 YYZZ= -107.1442 XXYZ= -5.0496 YYXZ= 1.7152 ZZXY= 1.3423 N-N= 4.849459030147D+02 E-N=-2.446241417411D+03 KE= 6.240394628373D+02 Exact polarizability: 108.084 0.786 88.509 -0.643 2.803 80.902 Approx polarizability: 132.861 -0.438 124.774 -0.225 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 -0.000003349 0.000004100 -0.000020097 2 14 -0.000012253 0.000001169 0.000079956 3 6 0.000020116 0.000010390 -0.000057930 4 6 -0.000024574 -0.000004951 0.000009601 5 6 -0.000006791 0.000019636 -0.000020300 6 1 0.000000411 0.000000813 -0.000003885 7 1 -0.000001397 0.000004111 -0.000001462 8 1 -0.000008400 -0.000001308 -0.000000340 9 1 -0.000000500 -0.000002743 0.000006162 10 1 0.000003068 -0.000008732 -0.000014741 11 1 0.000007093 0.000011608 -0.000010153 12 9 0.000091501 -0.000013937 0.000018638 13 6 -0.000026832 -0.000009457 0.000014081 14 6 -0.000025983 -0.000009362 0.000004318 15 1 -0.000002120 -0.000000145 0.000000687 16 1 -0.000002040 0.000000124 0.000000495 17 1 -0.000002525 -0.000000464 0.000000745 18 1 -0.000002228 -0.000000180 0.000001207 19 1 -0.000002869 -0.000000470 0.000001238 20 1 -0.000001436 0.000004496 -0.000004339 21 1 0.000001110 -0.000004699 -0.000003880 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091501 RMS 0.000019506 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 484.9672935969 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-77271/392/Gau-380464.chk" B after Tr= 0.000014 0.000022 -0.000059 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) = -626.034856972 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 0.51717627D+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 4.57D-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= 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 -- -66.10928 -24.64792 -10.17197 -10.17099 -10.16598 Alpha occ. eigenvalues -- -10.16081 -10.15277 -10.15259 -5.27930 -3.64008 Alpha occ. eigenvalues -- -3.63660 -3.63588 -1.16481 -0.80776 -0.76045 Alpha occ. eigenvalues -- -0.71203 -0.65210 -0.62026 -0.57007 -0.51463 Alpha occ. eigenvalues -- -0.47208 -0.46751 -0.44925 -0.44093 -0.43054 Alpha occ. eigenvalues -- -0.41331 -0.40906 -0.39088 -0.37100 -0.36563 Alpha occ. eigenvalues -- -0.35565 -0.35475 -0.34008 -0.33070 -0.28825 Alpha occ. eigenvalues -- -0.28372 Alpha virt. eigenvalues -- -0.00749 0.00509 0.01397 0.01889 0.03326 Alpha virt. eigenvalues -- 0.03661 0.04073 0.05093 0.05547 0.05897 Alpha virt. eigenvalues -- 0.06266 0.07217 0.08213 0.08564 0.08834 Alpha virt. eigenvalues -- 0.09915 0.10345 0.10759 0.11365 0.11568 Alpha virt. eigenvalues -- 0.11925 0.12471 0.12821 0.13473 0.14439 Alpha virt. eigenvalues -- 0.14673 0.15239 0.15688 0.16232 0.16399 Alpha virt. eigenvalues -- 0.17199 0.18179 0.20082 0.20541 0.20806 Alpha virt. eigenvalues -- 0.21159 0.22850 0.22933 0.24351 0.24932 Alpha virt. eigenvalues -- 0.25707 0.26262 0.26758 0.28079 0.29528 Alpha virt. eigenvalues -- 0.30319 0.30515 0.30927 0.32898 0.33454 Alpha virt. eigenvalues -- 0.33968 0.35531 0.36197 0.36944 0.37658 Alpha virt. eigenvalues -- 0.39796 0.41176 0.42053 0.42226 0.43500 Alpha virt. eigenvalues -- 0.44435 0.46188 0.46718 0.47212 0.48906 Alpha virt. eigenvalues -- 0.51210 0.51349 0.52138 0.54727 0.55180 Alpha virt. eigenvalues -- 0.55721 0.57299 0.58158 0.60242 0.60994 Alpha virt. eigenvalues -- 0.62147 0.63005 0.63684 0.63859 0.65074 Alpha virt. eigenvalues -- 0.66350 0.67075 0.67318 0.70555 0.70852 Alpha virt. eigenvalues -- 0.71901 0.72298 0.73427 0.74246 0.75118 Alpha virt. eigenvalues -- 0.75436 0.76411 0.77456 0.80259 0.80937 Alpha virt. eigenvalues -- 0.83226 0.85853 0.86575 0.88217 0.89272 Alpha virt. eigenvalues -- 0.92246 0.94062 0.95540 0.97467 0.98437 Alpha virt. eigenvalues -- 1.04018 1.05346 1.06677 1.08570 1.09045 Alpha virt. eigenvalues -- 1.13130 1.14732 1.15515 1.18224 1.18958 Alpha virt. eigenvalues -- 1.23328 1.23895 1.25445 1.27061 1.28440 Alpha virt. eigenvalues -- 1.29372 1.31076 1.32946 1.35474 1.36873 Alpha virt. eigenvalues -- 1.38140 1.38581 1.39951 1.43568 1.44092 Alpha virt. eigenvalues -- 1.46143 1.47665 1.48672 1.51052 1.52510 Alpha virt. eigenvalues -- 1.57130 1.65109 1.68300 1.69483 1.72959 Alpha virt. eigenvalues -- 1.73780 1.77959 1.80042 1.80538 1.82426 Alpha virt. eigenvalues -- 1.84302 1.86699 1.87267 1.88380 1.89881 Alpha virt. eigenvalues -- 1.91681 1.93549 1.98008 1.99905 2.02066 Alpha virt. eigenvalues -- 2.02914 2.07607 2.09216 2.12036 2.14084 Alpha virt. eigenvalues -- 2.16142 2.18100 2.19692 2.21552 2.22855 Alpha virt. eigenvalues -- 2.23695 2.25760 2.27148 2.28574 2.30700 Alpha virt. eigenvalues -- 2.32578 2.33660 2.35014 2.37580 2.38639 Alpha virt. eigenvalues -- 2.39609 2.42701 2.43706 2.46527 2.47268 Alpha virt. eigenvalues -- 2.51821 2.56434 2.57189 2.60904 2.64466 Alpha virt. eigenvalues -- 2.70421 2.73795 2.75553 2.76791 2.78108 Alpha virt. eigenvalues -- 2.80014 2.80950 2.81534 2.83489 2.84836 Alpha virt. eigenvalues -- 2.87122 2.90127 2.91219 2.98233 3.03611 Alpha virt. eigenvalues -- 3.12036 3.20661 3.21820 3.23705 3.26833 Alpha virt. eigenvalues -- 3.27638 3.28643 3.29450 3.32915 3.35989 Alpha virt. eigenvalues -- 3.40619 3.41900 3.44031 3.44729 3.47429 Alpha virt. eigenvalues -- 3.49577 3.51080 3.52598 3.54715 3.55481 Alpha virt. eigenvalues -- 3.55911 3.58774 3.60677 3.60847 3.63611 Alpha virt. eigenvalues -- 3.65347 3.65873 3.69916 3.72948 3.73965 Alpha virt. eigenvalues -- 3.80087 3.81739 3.85870 3.90915 3.93752 Alpha virt. eigenvalues -- 4.18907 4.19722 4.21148 4.23257 4.23776 Alpha virt. eigenvalues -- 4.27800 4.31092 4.39684 4.41645 4.42211 Alpha virt. eigenvalues -- 4.46361 5.97237 6.40386 6.43802 6.49434 Alpha virt. eigenvalues -- 9.10148 9.10292 9.23272 9.27057 9.46466 Alpha virt. eigenvalues -- 11.54730 11.66592 11.74042 23.85185 23.89537 Alpha virt. eigenvalues -- 23.96531 23.99479 24.01470 24.04339 66.89340 Alpha virt. eigenvalues -- 141.47476 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.761259 0.238845 0.014618 -0.054006 0.042266 -0.024113 2 Si 0.238845 11.528810 0.297702 -0.063299 -0.042869 0.001720 3 C 0.014618 0.297702 5.729167 0.093173 -0.067460 0.012162 4 C -0.054006 -0.063299 0.093173 5.300928 0.125882 -0.032586 5 C 0.042266 -0.042869 -0.067460 0.125882 5.382598 0.399052 6 H -0.024113 0.001720 0.012162 -0.032586 0.399052 0.608647 7 H -0.081840 0.018672 -0.009815 -0.049603 0.463977 -0.040306 8 H -0.008275 0.014361 -0.070049 0.453384 -0.054533 -0.008762 9 H 0.018820 0.003646 -0.018902 0.396444 -0.042661 -0.000704 10 H -0.015277 -0.006563 0.400828 -0.056266 0.020200 -0.000147 11 H 0.000958 -0.034235 0.383674 -0.018249 0.013625 -0.000186 12 F 0.049211 0.290521 0.017306 -0.008236 -0.025333 -0.000070 13 C -0.030257 0.268102 -0.077165 0.070871 -0.016999 -0.001000 14 C 0.043005 -0.112714 -0.003772 0.004084 -0.016650 -0.000150 15 H -0.001459 -0.002831 -0.000620 -0.000457 -0.000478 0.000001 16 H 0.000500 0.007095 0.000733 0.000305 -0.000074 -0.000000 17 H -0.005021 0.000109 -0.002001 -0.000483 0.001948 0.000007 18 H -0.000477 -0.031323 -0.010895 0.001004 0.001535 0.000008 19 H -0.000935 0.001290 0.007422 -0.006267 -0.001813 0.000031 20 H 0.396411 -0.029317 -0.001314 0.014201 -0.015619 -0.001331 21 H 0.373924 -0.010360 -0.014294 0.013270 -0.035351 -0.012359 7 8 9 10 11 12 1 C -0.081840 -0.008275 0.018820 -0.015277 0.000958 0.049211 2 Si 0.018672 0.014361 0.003646 -0.006563 -0.034235 0.290521 3 C -0.009815 -0.070049 -0.018902 0.400828 0.383674 0.017306 4 C -0.049603 0.453384 0.396444 -0.056266 -0.018249 -0.008236 5 C 0.463977 -0.054533 -0.042661 0.020200 0.013625 -0.025333 6 H -0.040306 -0.008762 -0.000704 -0.000147 -0.000186 -0.000070 7 H 0.587979 0.007967 -0.007822 0.000814 -0.000246 -0.000656 8 H 0.007967 0.604613 -0.040328 0.007613 -0.010810 -0.000155 9 H -0.007822 -0.040328 0.604943 -0.011537 -0.000668 -0.000046 10 H 0.000814 0.007613 -0.011537 0.563063 -0.030092 -0.001552 11 H -0.000246 -0.010810 -0.000668 -0.030092 0.575140 0.000669 12 F -0.000656 -0.000155 -0.000046 -0.001552 0.000669 9.253051 13 C 0.000839 -0.001127 -0.001450 -0.001250 0.001466 -0.023364 14 C -0.000697 -0.000127 0.000349 -0.001722 0.002833 -0.020203 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 -0.000234 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 -0.003702 19 H 0.000001 0.000171 0.000022 0.000037 0.000430 0.002355 20 H -0.008434 -0.000139 -0.000179 0.000021 0.000007 -0.002600 21 H 0.007514 0.001016 -0.000134 -0.000136 -0.000177 0.000630 13 14 15 16 17 18 1 C -0.030257 0.043005 -0.001459 0.000500 -0.005021 -0.000477 2 Si 0.268102 -0.112714 -0.002831 0.007095 0.000109 -0.031323 3 C -0.077165 -0.003772 -0.000620 0.000733 -0.002001 -0.010895 4 C 0.070871 0.004084 -0.000457 0.000305 -0.000483 0.001004 5 C -0.016999 -0.016650 -0.000478 -0.000074 0.001948 0.001535 6 H -0.001000 -0.000150 0.000001 -0.000000 0.000007 0.000008 7 H 0.000839 -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 -0.001450 0.000349 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001250 -0.001722 0.000006 0.000004 0.000001 0.000029 11 H 0.001466 0.002833 0.000005 -0.000015 0.000015 0.001412 12 F -0.023364 -0.020203 0.003318 -0.000234 -0.000504 -0.003702 13 C 5.537401 0.073004 -0.069572 -0.028681 -0.045695 0.413256 14 C 0.073004 5.339114 0.445141 0.396136 0.415640 -0.026775 15 H -0.069572 0.445141 0.547986 -0.031154 -0.031773 -0.005026 16 H -0.028681 0.396136 -0.031154 0.586893 -0.032733 -0.007510 17 H -0.045695 0.415640 -0.031773 -0.032733 0.577081 0.007486 18 H 0.413256 -0.026775 -0.005026 -0.007510 0.007486 0.572308 19 H 0.378089 -0.039593 0.007423 -0.007746 -0.005963 -0.035222 20 H -0.004156 0.001980 0.000073 0.000009 -0.000203 -0.000100 21 H 0.009793 -0.002958 0.000088 -0.000100 0.000594 -0.000046 19 20 21 1 C -0.000935 0.396411 0.373924 2 Si 0.001290 -0.029317 -0.010360 3 C 0.007422 -0.001314 -0.014294 4 C -0.006267 0.014201 0.013270 5 C -0.001813 -0.015619 -0.035351 6 H 0.000031 -0.001331 -0.012359 7 H 0.000001 -0.008434 0.007514 8 H 0.000171 -0.000139 0.001016 9 H 0.000022 -0.000179 -0.000134 10 H 0.000037 0.000021 -0.000136 11 H 0.000430 0.000007 -0.000177 12 F 0.002355 -0.002600 0.000630 13 C 0.378089 -0.004156 0.009793 14 C -0.039593 0.001980 -0.002958 15 H 0.007423 0.000073 0.000088 16 H -0.007746 0.000009 -0.000100 17 H -0.005963 -0.000203 0.000594 18 H -0.035222 -0.000100 -0.000046 19 H 0.579520 0.000101 -0.000061 20 H 0.000101 0.561067 -0.031813 21 H -0.000061 -0.031813 0.577996 Mulliken charges: 1 1 C -0.718155 2 Si 1.662637 3 C -0.680496 4 C -0.184092 5 C -0.131241 6 H 0.100085 7 H 0.111646 8 H 0.105111 9 H 0.100205 10 H 0.131926 11 H 0.114443 12 F -0.530406 13 C -0.452105 14 C -0.495926 15 H 0.139322 16 H 0.116575 17 H 0.121481 18 H 0.123978 19 H 0.120711 20 H 0.121336 21 H 0.122965 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473854 2 Si 1.662637 3 C -0.434127 4 C 0.021224 5 C 0.080490 12 F -0.530406 13 C -0.207416 14 C -0.118548 APT charges: 1 1 C -0.294248 2 Si 1.581299 3 C -0.291238 4 C 0.115262 5 C 0.120453 6 H -0.059629 7 H -0.039901 8 H -0.044847 9 H -0.054486 10 H -0.019752 11 H -0.002910 12 F -0.695644 13 C -0.276926 14 C 0.091094 15 H -0.007581 16 H -0.046738 17 H -0.015177 18 H -0.026045 19 H -0.013820 20 H -0.008630 21 H -0.010536 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313414 2 Si 1.581299 3 C -0.313900 4 C 0.015930 5 C 0.020923 12 F -0.695644 13 C -0.316791 14 C 0.021597 Electronic spatial extent (au): = 1312.4735 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3868 Y= 0.5037 Z= -1.7667 Tot= 1.8774 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2751 YY= -57.9121 ZZ= -60.6574 XY= 0.3450 XZ= -1.9447 YZ= 1.3244 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3398 YY= 0.7027 ZZ= -2.0425 XY= 0.3450 XZ= -1.9447 YZ= 1.3244 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0837 YYY= -6.4694 ZZZ= 5.0039 XYY= 2.1217 XXY= -3.2737 XXZ= 4.4444 XZZ= -1.2368 YZZ= 2.0578 YYZ= 3.0959 XYZ= 2.4076 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1162.9435 YYYY= -363.3570 ZZZZ= -289.1047 XXXY= -7.4633 XXXZ= 3.9684 YYYX= -6.4159 YYYZ= -8.8959 ZZZX= 2.3119 ZZZY= -3.1255 XXYY= -256.1503 XXZZ= -242.0537 YYZZ= -107.1623 XXYZ= -5.0310 YYXZ= 1.6626 ZZXY= 1.3366 N-N= 4.849672935969D+02 E-N=-2.446284093486D+03 KE= 6.240399815695D+02 Exact polarizability: 108.057 0.783 88.503 -0.634 2.804 80.902 Approx polarizability: 132.829 -0.441 124.769 -0.210 0.456 122.110 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 -0.000027067 0.000001237 0.000019697 2 14 -0.000001325 0.000022073 -0.000032213 3 6 -0.000015140 0.000012575 0.000000934 4 6 -0.000026742 -0.000000863 0.000001059 5 6 -0.000031663 0.000007655 -0.000009797 6 1 -0.000001422 0.000000247 -0.000002344 7 1 -0.000004721 0.000001106 -0.000001502 8 1 -0.000003202 -0.000000705 -0.000000801 9 1 -0.000001918 -0.000001391 0.000000719 10 1 0.000000206 0.000001615 0.000001001 11 1 -0.000001966 -0.000000272 0.000000319 12 9 0.000042573 -0.000003345 -0.000037685 13 6 0.000040213 -0.000041068 0.000040228 14 6 0.000024422 0.000008618 -0.000000495 15 1 0.000013638 -0.000005329 -0.000008500 16 1 -0.000007532 0.000014069 -0.000007825 17 1 -0.000004137 -0.000003867 0.000014021 18 1 0.000004027 -0.000001683 0.000012210 19 1 0.000007435 -0.000010967 0.000001530 20 1 -0.000003748 -0.000003223 0.000004608 21 1 -0.000001930 0.000003517 0.000004837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042573 RMS 0.000015466 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 484.9098373789 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-77271/392/Gau-380464.chk" B after Tr= -0.000014 -0.000022 0.000059 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) = -626.034856972 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 0.51619067D+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 4.93D-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= 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 -- -66.10932 -24.64782 -10.17197 -10.17100 -10.16598 Alpha occ. eigenvalues -- -10.16082 -10.15283 -10.15261 -5.27932 -3.64011 Alpha occ. eigenvalues -- -3.63664 -3.63590 -1.16473 -0.80772 -0.76042 Alpha occ. eigenvalues -- -0.71203 -0.65210 -0.62027 -0.57006 -0.51458 Alpha occ. eigenvalues -- -0.47205 -0.46752 -0.44923 -0.44087 -0.43050 Alpha occ. eigenvalues -- -0.41329 -0.40902 -0.39085 -0.37100 -0.36566 Alpha occ. eigenvalues -- -0.35561 -0.35470 -0.34009 -0.33068 -0.28830 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 0.08216 0.08563 0.08832 Alpha virt. eigenvalues -- 0.09908 0.10348 0.10763 0.11359 0.11571 Alpha virt. eigenvalues -- 0.11921 0.12466 0.12825 0.13472 0.14436 Alpha virt. eigenvalues -- 0.14671 0.15241 0.15683 0.16231 0.16390 Alpha virt. eigenvalues -- 0.17197 0.18157 0.20078 0.20553 0.20806 Alpha virt. eigenvalues -- 0.21162 0.22860 0.22949 0.24351 0.24930 Alpha virt. eigenvalues -- 0.25710 0.26262 0.26760 0.28084 0.29520 Alpha virt. eigenvalues -- 0.30324 0.30512 0.30930 0.32899 0.33453 Alpha virt. eigenvalues -- 0.33970 0.35522 0.36185 0.36940 0.37658 Alpha virt. eigenvalues -- 0.39797 0.41178 0.42069 0.42243 0.43502 Alpha virt. eigenvalues -- 0.44415 0.46189 0.46701 0.47219 0.48900 Alpha virt. eigenvalues -- 0.51194 0.51342 0.52126 0.54715 0.55198 Alpha virt. eigenvalues -- 0.55729 0.57292 0.58144 0.60237 0.60988 Alpha virt. eigenvalues -- 0.62158 0.62989 0.63682 0.63862 0.65072 Alpha virt. eigenvalues -- 0.66337 0.67077 0.67323 0.70545 0.70843 Alpha virt. eigenvalues -- 0.71900 0.72297 0.73402 0.74240 0.75116 Alpha virt. eigenvalues -- 0.75450 0.76403 0.77434 0.80268 0.80928 Alpha virt. eigenvalues -- 0.83216 0.85833 0.86598 0.88241 0.89274 Alpha virt. eigenvalues -- 0.92237 0.94082 0.95529 0.97463 0.98411 Alpha virt. eigenvalues -- 1.04002 1.05333 1.06657 1.08558 1.09035 Alpha virt. eigenvalues -- 1.13118 1.14706 1.15539 1.18232 1.18941 Alpha virt. eigenvalues -- 1.23309 1.23888 1.25449 1.27062 1.28443 Alpha virt. eigenvalues -- 1.29365 1.31077 1.32947 1.35479 1.36879 Alpha virt. eigenvalues -- 1.38138 1.38569 1.39963 1.43545 1.44073 Alpha virt. eigenvalues -- 1.46123 1.47704 1.48683 1.51019 1.52507 Alpha virt. eigenvalues -- 1.57119 1.65112 1.68284 1.69483 1.72969 Alpha virt. eigenvalues -- 1.73785 1.77945 1.80007 1.80542 1.82430 Alpha virt. eigenvalues -- 1.84280 1.86685 1.87284 1.88363 1.89871 Alpha virt. eigenvalues -- 1.91682 1.93575 1.98039 1.99862 2.02068 Alpha virt. eigenvalues -- 2.02904 2.07599 2.09199 2.11969 2.14080 Alpha virt. eigenvalues -- 2.16154 2.18107 2.19675 2.21546 2.22850 Alpha virt. eigenvalues -- 2.23692 2.25743 2.27146 2.28582 2.30686 Alpha virt. eigenvalues -- 2.32582 2.33627 2.35003 2.37579 2.38629 Alpha virt. eigenvalues -- 2.39597 2.42690 2.43693 2.46487 2.47329 Alpha virt. eigenvalues -- 2.51801 2.56393 2.57202 2.60894 2.64471 Alpha virt. eigenvalues -- 2.70406 2.73794 2.75538 2.76762 2.78107 Alpha virt. eigenvalues -- 2.80011 2.80943 2.81551 2.83475 2.84828 Alpha virt. eigenvalues -- 2.87104 2.90113 2.91201 2.98217 3.03590 Alpha virt. eigenvalues -- 3.12023 3.20629 3.21794 3.23708 3.26726 Alpha virt. eigenvalues -- 3.27633 3.28697 3.29467 3.32912 3.35953 Alpha virt. eigenvalues -- 3.40565 3.41868 3.44007 3.44732 3.47391 Alpha virt. eigenvalues -- 3.49554 3.51078 3.52606 3.54726 3.55477 Alpha virt. eigenvalues -- 3.55920 3.58777 3.60683 3.60859 3.63595 Alpha virt. eigenvalues -- 3.65350 3.65852 3.69922 3.72947 3.73948 Alpha virt. eigenvalues -- 3.80085 3.81725 3.85863 3.90939 3.93740 Alpha virt. eigenvalues -- 4.18897 4.19702 4.21140 4.23216 4.23817 Alpha virt. eigenvalues -- 4.27811 4.31096 4.39658 4.41625 4.42209 Alpha virt. eigenvalues -- 4.46358 5.97218 6.40395 6.43812 6.49436 Alpha virt. eigenvalues -- 9.10155 9.10301 9.23268 9.27081 9.46466 Alpha virt. eigenvalues -- 11.54695 11.66527 11.74038 23.85180 23.89528 Alpha virt. eigenvalues -- 23.96520 23.99479 24.01473 24.04312 66.89348 Alpha virt. eigenvalues -- 141.47445 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.760979 0.238628 0.013712 -0.053419 0.042229 -0.024280 2 Si 0.238628 11.529753 0.297734 -0.063235 -0.042776 0.001756 3 C 0.013712 0.297734 5.730031 0.092426 -0.066498 0.012155 4 C -0.053419 -0.063235 0.092426 5.301260 0.124804 -0.032644 5 C 0.042229 -0.042776 -0.066498 0.124804 5.383716 0.399246 6 H -0.024280 0.001756 0.012155 -0.032644 0.399246 0.608633 7 H -0.081664 0.018573 -0.009818 -0.049469 0.463760 -0.040311 8 H -0.008197 0.014259 -0.070001 0.453412 -0.054561 -0.008776 9 H 0.018729 0.003689 -0.018861 0.396383 -0.042580 -0.000694 10 H -0.015211 -0.006617 0.400792 -0.056302 0.020218 -0.000147 11 H 0.000952 -0.034193 0.383717 -0.018249 0.013576 -0.000185 12 F 0.049276 0.290415 0.017304 -0.008142 -0.025408 -0.000070 13 C -0.029856 0.267878 -0.077640 0.071174 -0.017256 -0.000995 14 C 0.043053 -0.112779 -0.003691 0.004167 -0.016900 -0.000153 15 H -0.001433 -0.002871 -0.000622 -0.000458 -0.000458 0.000001 16 H 0.000499 0.007033 0.000725 0.000308 -0.000078 -0.000000 17 H -0.005021 0.000118 -0.002001 -0.000495 0.001977 0.000007 18 H -0.000516 -0.031535 -0.010947 0.001063 0.001521 0.000008 19 H -0.000862 0.001391 0.007572 -0.006398 -0.001724 0.000031 20 H 0.396507 -0.029277 -0.001253 0.014102 -0.015707 -0.001306 21 H 0.374075 -0.010636 -0.014293 0.013484 -0.035545 -0.012377 7 8 9 10 11 12 1 C -0.081664 -0.008197 0.018729 -0.015211 0.000952 0.049276 2 Si 0.018573 0.014259 0.003689 -0.006617 -0.034193 0.290415 3 C -0.009818 -0.070001 -0.018861 0.400792 0.383717 0.017304 4 C -0.049469 0.453412 0.396383 -0.056302 -0.018249 -0.008142 5 C 0.463760 -0.054561 -0.042580 0.020218 0.013576 -0.025408 6 H -0.040311 -0.008776 -0.000694 -0.000147 -0.000185 -0.000070 7 H 0.588050 0.007966 -0.007846 0.000814 -0.000246 -0.000646 8 H 0.007966 0.604630 -0.040335 0.007614 -0.010801 -0.000154 9 H -0.007846 -0.040335 0.604956 -0.011542 -0.000671 -0.000045 10 H 0.000814 0.007614 -0.011542 0.563022 -0.030085 -0.001542 11 H -0.000246 -0.010801 -0.000671 -0.030085 0.575102 0.000669 12 F -0.000646 -0.000154 -0.000045 -0.001542 0.000669 9.253353 13 C 0.000840 -0.001129 -0.001457 -0.001268 0.001469 -0.023642 14 C -0.000688 -0.000116 0.000347 -0.001706 0.002813 -0.020171 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 -0.000512 18 H 0.000003 0.000057 -0.000001 0.000029 0.001405 -0.003743 19 H 0.000000 0.000171 0.000022 0.000037 0.000435 0.002378 20 H -0.008467 -0.000141 -0.000178 0.000020 0.000007 -0.002601 21 H 0.007511 0.001008 -0.000134 -0.000136 -0.000176 0.000631 13 14 15 16 17 18 1 C -0.029856 0.043053 -0.001433 0.000499 -0.005021 -0.000516 2 Si 0.267878 -0.112779 -0.002871 0.007033 0.000118 -0.031535 3 C -0.077640 -0.003691 -0.000622 0.000725 -0.002001 -0.010947 4 C 0.071174 0.004167 -0.000458 0.000308 -0.000495 0.001063 5 C -0.017256 -0.016900 -0.000458 -0.000078 0.001977 0.001521 6 H -0.000995 -0.000153 0.000001 -0.000000 0.000007 0.000008 7 H 0.000840 -0.000688 0.000003 -0.000000 0.000006 0.000003 8 H -0.001129 -0.000116 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 -0.001706 0.000006 0.000004 0.000001 0.000029 11 H 0.001469 0.002813 0.000005 -0.000015 0.000015 0.001405 12 F -0.023642 -0.020171 0.003277 -0.000234 -0.000512 -0.003743 13 C 5.538421 0.072571 -0.069083 -0.028863 -0.045886 0.413555 14 C 0.072571 5.339745 0.444779 0.396419 0.415638 -0.026761 15 H -0.069083 0.444779 0.547961 -0.031156 -0.031748 -0.005164 16 H -0.028863 0.396419 -0.031156 0.586911 -0.032770 -0.007367 17 H -0.045886 0.415638 -0.031748 -0.032770 0.577200 0.007491 18 H 0.413555 -0.026761 -0.005164 -0.007367 0.007491 0.572190 19 H 0.377708 -0.039673 0.007424 -0.007903 -0.005804 -0.035205 20 H -0.004190 0.001963 0.000072 0.000009 -0.000204 -0.000100 21 H 0.009851 -0.002871 0.000085 -0.000100 0.000593 -0.000046 19 20 21 1 C -0.000862 0.396507 0.374075 2 Si 0.001391 -0.029277 -0.010636 3 C 0.007572 -0.001253 -0.014293 4 C -0.006398 0.014102 0.013484 5 C -0.001724 -0.015707 -0.035545 6 H 0.000031 -0.001306 -0.012377 7 H 0.000000 -0.008467 0.007511 8 H 0.000171 -0.000141 0.001008 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 0.002378 -0.002601 0.000631 13 C 0.377708 -0.004190 0.009851 14 C -0.039673 0.001963 -0.002871 15 H 0.007424 0.000072 0.000085 16 H -0.007903 0.000009 -0.000100 17 H -0.005804 -0.000204 0.000593 18 H -0.035205 -0.000100 -0.000046 19 H 0.579734 0.000099 -0.000072 20 H 0.000099 0.561046 -0.031817 21 H -0.000072 -0.031817 0.577968 Mulliken charges: 1 1 C -0.718180 2 Si 1.662693 3 C -0.680542 4 C -0.183774 5 C -0.131557 6 H 0.100101 7 H 0.111630 8 H 0.105082 9 H 0.100218 10 H 0.131999 11 H 0.114456 12 F -0.530393 13 C -0.452201 14 C -0.495987 15 H 0.139375 16 H 0.116579 17 H 0.121386 18 H 0.124064 19 H 0.120636 20 H 0.121416 21 H 0.122998 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473767 2 Si 1.662693 3 C -0.434087 4 C 0.021526 5 C 0.080175 12 F -0.530393 13 C -0.207501 14 C -0.118646 APT charges: 1 1 C -0.294098 2 Si 1.581019 3 C -0.291137 4 C 0.115266 5 C 0.120472 6 H -0.059595 7 H -0.039951 8 H -0.044858 9 H -0.054479 10 H -0.019799 11 H -0.002921 12 F -0.695656 13 C -0.276701 14 C 0.091191 15 H -0.007695 16 H -0.046768 17 H -0.015165 18 H -0.026090 19 H -0.013855 20 H -0.008694 21 H -0.010488 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313279 2 Si 1.581019 3 C -0.313856 4 C 0.015930 5 C 0.020926 12 F -0.695656 13 C -0.316646 14 C 0.021562 Electronic spatial extent (au): = 1313.0329 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3887 Y= 0.5049 Z= -1.7671 Tot= 1.8784 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2731 YY= -57.9131 ZZ= -60.6555 XY= 0.3449 XZ= -1.9468 YZ= 1.3246 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3408 YY= 0.7008 ZZ= -2.0416 XY= 0.3449 XZ= -1.9468 YZ= 1.3246 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0937 YYY= -6.4656 ZZZ= 4.9818 XYY= 2.1189 XXY= -3.2675 XXZ= 4.4402 XZZ= -1.2324 YZZ= 2.0577 YYZ= 3.0951 XYZ= 2.4031 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.9138 YYYY= -363.4217 ZZZZ= -288.8497 XXXY= -7.3330 XXXZ= 3.9634 YYYX= -6.3334 YYYZ= -8.9380 ZZZX= 2.2270 ZZZY= -3.1631 XXYY= -256.3316 XXZZ= -242.1410 YYZZ= -107.1491 XXYZ= -5.0836 YYXZ= 1.6784 ZZXY= 1.3798 N-N= 4.849098373789D+02 E-N=-2.446168740779D+03 KE= 6.240388556430D+02 Exact polarizability: 108.094 0.775 88.516 -0.632 2.808 80.898 Approx polarizability: 132.866 -0.450 124.785 -0.209 0.466 122.094 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 0.000026677 -0.000002024 -0.000019333 2 14 0.000002080 -0.000022815 0.000031583 3 6 0.000015459 -0.000012305 -0.000002738 4 6 0.000027542 0.000000391 -0.000000632 5 6 0.000030460 -0.000008183 0.000009983 6 1 0.000001161 -0.000001759 0.000003048 7 1 0.000004602 -0.000002721 0.000000771 8 1 0.000003633 0.000001033 -0.000000093 9 1 0.000001928 0.000000260 -0.000001803 10 1 0.000000379 -0.000002838 -0.000002203 11 1 0.000002954 0.000000474 -0.000001687 12 9 -0.000042685 0.000002550 0.000037339 13 6 -0.000040610 0.000040145 -0.000041914 14 6 -0.000019759 -0.000004225 0.000002728 15 1 -0.000015203 0.000008251 0.000003288 16 1 0.000001936 -0.000011248 0.000013215 17 1 0.000006311 -0.000000828 -0.000012206 18 1 -0.000004293 0.000005128 -0.000012730 19 1 -0.000006506 0.000011841 0.000000312 20 1 0.000002809 0.000002406 -0.000003362 21 1 0.000001127 -0.000003533 -0.000003566 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042685 RMS 0.000015355 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 484.9412073929 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-77271/392/Gau-380464.chk" B after Tr= -0.000006 0.000007 -0.000040 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) = -626.034856896 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 0.51732291D+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= 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 -- -66.10932 -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 0.10343 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 0.42062 0.42229 0.43498 Alpha virt. eigenvalues -- 0.44419 0.46187 0.46710 0.47214 0.48903 Alpha virt. eigenvalues -- 0.51210 0.51344 0.52147 0.54724 0.55195 Alpha virt. eigenvalues -- 0.55735 0.57298 0.58163 0.60254 0.60993 Alpha virt. eigenvalues -- 0.62155 0.62997 0.63676 0.63863 0.65063 Alpha virt. eigenvalues -- 0.66341 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 0.85838 0.86590 0.88241 0.89267 Alpha virt. eigenvalues -- 0.92228 0.94067 0.95507 0.97448 0.98405 Alpha virt. eigenvalues -- 1.04039 1.05348 1.06685 1.08567 1.09054 Alpha virt. eigenvalues -- 1.13139 1.14705 1.15543 1.18220 1.18963 Alpha virt. eigenvalues -- 1.23316 1.23896 1.25448 1.27057 1.28459 Alpha virt. eigenvalues -- 1.29367 1.31078 1.32926 1.35456 1.36863 Alpha virt. eigenvalues -- 1.38124 1.38592 1.39942 1.43534 1.44087 Alpha virt. eigenvalues -- 1.46126 1.47678 1.48670 1.51032 1.52498 Alpha virt. eigenvalues -- 1.57131 1.65120 1.68314 1.69495 1.72969 Alpha virt. eigenvalues -- 1.73786 1.77949 1.80029 1.80531 1.82402 Alpha virt. eigenvalues -- 1.84291 1.86697 1.87282 1.88399 1.89877 Alpha virt. eigenvalues -- 1.91703 1.93573 1.98035 1.99885 2.02081 Alpha virt. eigenvalues -- 2.02905 2.07613 2.09218 2.12006 2.14087 Alpha virt. eigenvalues -- 2.16154 2.18114 2.19681 2.21545 2.22860 Alpha virt. eigenvalues -- 2.23693 2.25791 2.27139 2.28580 2.30667 Alpha virt. eigenvalues -- 2.32576 2.33634 2.35021 2.37575 2.38635 Alpha virt. eigenvalues -- 2.39609 2.42715 2.43678 2.46530 2.47303 Alpha virt. eigenvalues -- 2.51823 2.56442 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 -- 2.87119 2.90137 2.91222 2.98229 3.03592 Alpha virt. eigenvalues -- 3.12035 3.20638 3.21846 3.23711 3.26834 Alpha virt. eigenvalues -- 3.27643 3.28686 3.29502 3.32937 3.35985 Alpha virt. eigenvalues -- 3.40595 3.41917 3.44028 3.44746 3.47449 Alpha virt. eigenvalues -- 3.49575 3.51061 3.52592 3.54682 3.55476 Alpha virt. eigenvalues -- 3.55902 3.58748 3.60654 3.60855 3.63615 Alpha virt. eigenvalues -- 3.65368 3.65844 3.69895 3.72926 3.73915 Alpha virt. eigenvalues -- 3.80098 3.81704 3.85878 3.90911 3.93747 Alpha virt. eigenvalues -- 4.18928 4.19718 4.21156 4.23236 4.23799 Alpha virt. eigenvalues -- 4.27762 4.31054 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 9.23253 9.27064 9.46460 Alpha virt. eigenvalues -- 11.54698 11.66544 11.74067 23.85181 23.89533 Alpha virt. eigenvalues -- 23.96529 23.99462 24.01473 24.04354 66.89341 Alpha virt. eigenvalues -- 141.47456 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.760811 0.239056 0.014349 -0.053917 0.042437 -0.024127 2 Si 0.239056 11.529176 0.297874 -0.063309 -0.042688 0.001743 3 C 0.014349 0.297874 5.729565 0.092869 -0.067609 0.012207 4 C -0.053917 -0.063309 0.092869 5.300848 0.125688 -0.032665 5 C 0.042437 -0.042688 -0.067609 0.125688 5.382837 0.399126 6 H -0.024127 0.001743 0.012207 -0.032665 0.399126 0.608561 7 H -0.081852 0.018632 -0.009867 -0.049511 0.463994 -0.040308 8 H -0.008296 0.014338 -0.070065 0.453431 -0.054470 -0.008728 9 H 0.018858 0.003647 -0.018776 0.396358 -0.042716 -0.000721 10 H -0.015262 -0.006574 0.400824 -0.056319 0.020212 -0.000146 11 H 0.000972 -0.034261 0.383670 -0.018224 0.013654 -0.000186 12 F 0.049185 0.290503 0.017245 -0.008156 -0.025333 -0.000069 13 C -0.030398 0.268248 -0.077094 0.071040 -0.017024 -0.001000 14 C 0.043267 -0.113032 -0.003706 0.004140 -0.016829 -0.000152 15 H -0.001443 -0.002845 -0.000619 -0.000460 -0.000468 0.000001 16 H 0.000489 0.007070 0.000728 0.000306 -0.000074 -0.000000 17 H -0.004988 0.000078 -0.002004 -0.000485 0.001959 0.000007 18 H -0.000477 -0.031500 -0.010922 0.001038 0.001534 0.000008 19 H -0.000924 0.001401 0.007503 -0.006355 -0.001770 0.000031 20 H 0.396248 -0.029248 -0.001280 0.014194 -0.015579 -0.001357 21 H 0.374249 -0.010516 -0.014352 0.013439 -0.035699 -0.012329 7 8 9 10 11 12 1 C -0.081852 -0.008296 0.018858 -0.015262 0.000972 0.049185 2 Si 0.018632 0.014338 0.003647 -0.006574 -0.034261 0.290503 3 C -0.009867 -0.070065 -0.018776 0.400824 0.383670 0.017245 4 C -0.049511 0.453431 0.396358 -0.056319 -0.018224 -0.008156 5 C 0.463994 -0.054470 -0.042716 0.020212 0.013654 -0.025333 6 H -0.040308 -0.008728 -0.000721 -0.000146 -0.000186 -0.000069 7 H 0.587882 0.007961 -0.007791 0.000812 -0.000244 -0.000656 8 H 0.007961 0.604522 -0.040328 0.007613 -0.010765 -0.000154 9 H -0.007791 -0.040328 0.604909 -0.011526 -0.000690 -0.000046 10 H 0.000812 0.007613 -0.011526 0.563008 -0.030061 -0.001552 11 H -0.000244 -0.010765 -0.000690 -0.030061 0.575056 0.000671 12 F -0.000656 -0.000154 -0.000046 -0.001552 0.000671 9.252979 13 C 0.000835 -0.001151 -0.001448 -0.001285 0.001454 -0.023483 14 C -0.000688 -0.000121 0.000347 -0.001715 0.002828 -0.020215 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 -0.030398 0.043267 -0.001443 0.000489 -0.004988 -0.000477 2 Si 0.268248 -0.113032 -0.002845 0.007070 0.000078 -0.031500 3 C -0.077094 -0.003706 -0.000619 0.000728 -0.002004 -0.010922 4 C 0.071040 0.004140 -0.000460 0.000306 -0.000485 0.001038 5 C -0.017024 -0.016829 -0.000468 -0.000074 0.001959 0.001534 6 H -0.001000 -0.000152 0.000001 -0.000000 0.000007 0.000008 7 H 0.000835 -0.000688 0.000003 -0.000000 0.000006 0.000003 8 H -0.001151 -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 -0.001285 -0.001715 0.000006 0.000004 0.000001 0.000029 11 H 0.001454 0.002828 0.000005 -0.000015 0.000015 0.001408 12 F -0.023483 -0.020215 0.003300 -0.000235 -0.000507 -0.003727 13 C 5.537507 0.072789 -0.069272 -0.028763 -0.045832 0.413419 14 C 0.072789 5.339682 0.444893 0.396274 0.415676 -0.026738 15 H -0.069272 0.444893 0.547993 -0.031156 -0.031762 -0.005104 16 H -0.028763 0.396274 -0.031156 0.586914 -0.032756 -0.007433 17 H -0.045832 0.415676 -0.031762 -0.032756 0.577151 0.007489 18 H 0.413419 -0.026738 -0.005104 -0.007433 0.007489 0.572253 19 H 0.377944 -0.039718 0.007425 -0.007836 -0.005873 -0.035215 20 H -0.004118 0.001937 0.000073 0.000009 -0.000203 -0.000100 21 H 0.009756 -0.002868 0.000086 -0.000100 0.000587 -0.000046 19 20 21 1 C -0.000924 0.396248 0.374249 2 Si 0.001401 -0.029248 -0.010516 3 C 0.007503 -0.001280 -0.014352 4 C -0.006355 0.014194 0.013439 5 C -0.001770 -0.015579 -0.035699 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 0.377944 -0.004118 0.009756 14 C -0.039718 0.001937 -0.002868 15 H 0.007425 0.000073 0.000086 16 H -0.007836 0.000009 -0.000100 17 H -0.005873 -0.000203 0.000587 18 H -0.035215 -0.000100 -0.000046 19 H 0.579654 0.000100 -0.000062 20 H 0.000100 0.560992 -0.031772 21 H -0.000062 -0.031772 0.577803 Mulliken charges: 1 1 C -0.718238 2 Si 1.662206 3 C -0.680541 4 C -0.183948 5 C -0.131183 6 H 0.100106 7 H 0.111659 8 H 0.105099 9 H 0.100212 10 H 0.132007 11 H 0.114452 12 F -0.530166 13 C -0.452123 14 C -0.496051 15 H 0.139342 16 H 0.116574 17 H 0.121431 18 H 0.124024 19 H 0.120657 20 H 0.121357 21 H 0.123125 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473757 2 Si 1.662206 3 C -0.434081 4 C 0.021363 5 C 0.080582 12 F -0.530166 13 C -0.207442 14 C -0.118704 APT charges: 1 1 C -0.294053 2 Si 1.581129 3 C -0.291060 4 C 0.115190 5 C 0.120308 6 H -0.059624 7 H -0.039855 8 H -0.044812 9 H -0.054482 10 H -0.019803 11 H -0.002926 12 F -0.695694 13 C -0.276789 14 C 0.091209 15 H -0.007662 16 H -0.046760 17 H -0.015186 18 H -0.026090 19 H -0.013855 20 H -0.008632 21 H -0.010553 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313237 2 Si 1.581129 3 C -0.313789 4 C 0.015896 5 C 0.020829 12 F -0.695694 13 C -0.316734 14 C 0.021600 Electronic spatial extent (au): = 1312.7684 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3891 Y= 0.5060 Z= -1.7657 Tot= 1.8776 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2752 YY= -57.9143 ZZ= -60.6567 XY= 0.3453 XZ= -1.9456 YZ= 1.3265 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3402 YY= 0.7011 ZZ= -2.0413 XY= 0.3453 XZ= -1.9456 YZ= 1.3265 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0838 YYY= -6.4667 ZZZ= 4.9980 XYY= 2.1177 XXY= -3.2695 XXZ= 4.4414 XZZ= -1.2323 YZZ= 2.0565 YYZ= 3.0990 XYZ= 2.4053 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.4892 YYYY= -363.3384 ZZZZ= -288.9656 XXXY= -7.3871 XXXZ= 3.9646 YYYX= -6.3571 YYYZ= -8.8136 ZZZX= 2.2434 ZZZY= -3.0889 XXYY= -256.2427 XXZZ= -242.1094 YYZZ= -107.1486 XXYZ= -5.0257 YYXZ= 1.6623 ZZXY= 1.3743 N-N= 4.849412073929D+02 E-N=-2.446230848067D+03 KE= 6.240393382668D+02 Exact polarizability: 108.079 0.776 88.511 -0.632 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 0.000027007 -0.000011782 0.000068974 2 14 0.000012063 -0.000032092 -0.000049609 3 6 0.000016283 -0.000019435 -0.000022775 4 6 -0.000015658 -0.000030013 0.000034011 5 6 0.000012818 0.000032274 -0.000035187 6 1 0.000006748 0.000001963 -0.000011294 7 1 -0.000006279 0.000009863 -0.000004566 8 1 -0.000008527 -0.000007007 0.000000604 9 1 -0.000000203 -0.000003336 0.000010590 10 1 0.000005095 -0.000006411 -0.000004579 11 1 0.000001631 0.000002591 -0.000005612 12 9 -0.000046313 0.000067810 0.000010657 13 6 0.000002857 -0.000003057 -0.000023238 14 6 -0.000010454 -0.000000316 0.000002974 15 1 -0.000003621 0.000000808 0.000001440 16 1 0.000000942 0.000000788 0.000002815 17 1 -0.000001340 0.000000192 -0.000000395 18 1 0.000001102 0.000000719 -0.000003952 19 1 0.000000261 0.000002079 -0.000001595 20 1 -0.000001191 -0.000014316 0.000013663 21 1 0.000006779 0.000008675 0.000017074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068974 RMS 0.000019627 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 484.9359119074 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-77271/392/Gau-380464.chk" B after Tr= 0.000006 -0.000007 0.000040 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) = -626.034856907 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 0.51607949D+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= 1.33D-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 -- -66.10928 -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 0.01891 0.03326 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 0.12826 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 0.22861 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 0.42060 0.42240 0.43504 Alpha virt. eigenvalues -- 0.44432 0.46190 0.46709 0.47217 0.48903 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 0.70841 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 0.85848 0.86584 0.88217 0.89278 Alpha virt. eigenvalues -- 0.92255 0.94076 0.95562 0.97483 0.98442 Alpha virt. eigenvalues -- 1.03980 1.05332 1.06649 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 1.38558 1.39972 1.43578 1.44079 Alpha virt. eigenvalues -- 1.46141 1.47690 1.48685 1.51038 1.52519 Alpha virt. eigenvalues -- 1.57118 1.65101 1.68270 1.69470 1.72959 Alpha virt. eigenvalues -- 1.73779 1.77955 1.80020 1.80547 1.82454 Alpha virt. eigenvalues -- 1.84291 1.86687 1.87270 1.88343 1.89875 Alpha virt. eigenvalues -- 1.91661 1.93552 1.98012 1.99883 2.02053 Alpha virt. eigenvalues -- 2.02912 2.07593 2.09196 2.11999 2.14077 Alpha virt. eigenvalues -- 2.16143 2.18093 2.19687 2.21553 2.22846 Alpha virt. eigenvalues -- 2.23693 2.25712 2.27155 2.28576 2.30718 Alpha virt. eigenvalues -- 2.32584 2.33654 2.34997 2.37585 2.38632 Alpha virt. eigenvalues -- 2.39597 2.42675 2.43721 2.46485 2.47294 Alpha virt. eigenvalues -- 2.51799 2.56382 2.57249 2.60879 2.64465 Alpha virt. eigenvalues -- 2.70420 2.73800 2.75552 2.76785 2.78109 Alpha virt. eigenvalues -- 2.80005 2.80937 2.81538 2.83482 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 -- 3.27626 3.28655 3.29415 3.32891 3.35958 Alpha virt. eigenvalues -- 3.40589 3.41852 3.44011 3.44713 3.47371 Alpha virt. eigenvalues -- 3.49556 3.51096 3.52612 3.54757 3.55481 Alpha virt. eigenvalues -- 3.55931 3.58804 3.60705 3.60852 3.63592 Alpha virt. eigenvalues -- 3.65329 3.65880 3.69944 3.72968 3.73998 Alpha virt. eigenvalues -- 3.80075 3.81760 3.85855 3.90943 3.93745 Alpha virt. eigenvalues -- 4.18876 4.19708 4.21134 4.23239 4.23794 Alpha virt. eigenvalues -- 4.27848 4.31134 4.39650 4.41631 4.42188 Alpha virt. eigenvalues -- 4.46364 5.97229 6.40393 6.43811 6.49441 Alpha virt. eigenvalues -- 9.10154 9.10301 9.23288 9.27073 9.46472 Alpha virt. eigenvalues -- 11.54727 11.66576 11.74013 23.85184 23.89533 Alpha virt. eigenvalues -- 23.96522 23.99495 24.01473 24.04296 66.89347 Alpha virt. eigenvalues -- 141.47465 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.761453 0.238410 0.013970 -0.053498 0.042041 -0.024267 2 Si 0.238410 11.529389 0.297563 -0.063225 -0.042954 0.001733 3 C 0.013970 0.297563 5.729642 0.092731 -0.066350 0.012110 4 C -0.053498 -0.063225 0.092731 5.301337 0.124997 -0.032564 5 C 0.042041 -0.042954 -0.066350 0.124997 5.383491 0.399173 6 H -0.024267 0.001733 0.012110 -0.032564 0.399173 0.608719 7 H -0.081652 0.018612 -0.009766 -0.049563 0.463743 -0.040310 8 H -0.008178 0.014283 -0.069984 0.453364 -0.054623 -0.008810 9 H 0.018691 0.003687 -0.018987 0.396470 -0.042526 -0.000676 10 H -0.015226 -0.006606 0.400794 -0.056248 0.020207 -0.000148 11 H 0.000938 -0.034167 0.383720 -0.018274 0.013547 -0.000185 12 F 0.049302 0.290433 0.017364 -0.008221 -0.025409 -0.000070 13 C -0.029709 0.267731 -0.077712 0.071003 -0.017231 -0.000995 14 C 0.042795 -0.112461 -0.003757 0.004110 -0.016721 -0.000151 15 H -0.001449 -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 0.001965 0.000007 18 H -0.000517 -0.031359 -0.010920 0.001029 0.001522 0.000008 19 H -0.000873 0.001278 0.007491 -0.006310 -0.001768 0.000031 20 H 0.396670 -0.029346 -0.001287 0.014109 -0.015748 -0.001280 21 H 0.373749 -0.010480 -0.014234 0.013314 -0.035198 -0.012407 7 8 9 10 11 12 1 C -0.081652 -0.008178 0.018691 -0.015226 0.000938 0.049302 2 Si 0.018612 0.014283 0.003687 -0.006606 -0.034167 0.290433 3 C -0.009766 -0.069984 -0.018987 0.400794 0.383720 0.017364 4 C -0.049563 0.453364 0.396470 -0.056248 -0.018274 -0.008221 5 C 0.463743 -0.054623 -0.042526 0.020207 0.013547 -0.025409 6 H -0.040310 -0.008810 -0.000676 -0.000148 -0.000185 -0.000070 7 H 0.588147 0.007972 -0.007877 0.000815 -0.000247 -0.000647 8 H 0.007972 0.604721 -0.040335 0.007614 -0.010846 -0.000155 9 H -0.007877 -0.040335 0.604990 -0.011554 -0.000649 -0.000045 10 H 0.000815 0.007614 -0.011554 0.563077 -0.030117 -0.001542 11 H -0.000247 -0.010846 -0.000649 -0.030117 0.575185 0.000668 12 F -0.000647 -0.000155 -0.000045 -0.001542 0.000668 9.253426 13 C 0.000845 -0.001105 -0.001458 -0.001234 0.001481 -0.023522 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 0.003295 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 -0.000510 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 -0.002621 21 H 0.007511 0.001014 -0.000135 -0.000135 -0.000175 0.000637 13 14 15 16 17 18 1 C -0.029709 0.042795 -0.001449 0.000509 -0.005055 -0.000517 2 Si 0.267731 -0.112461 -0.002858 0.007059 0.000149 -0.031359 3 C -0.077712 -0.003757 -0.000623 0.000729 -0.001999 -0.010920 4 C 0.071003 0.004110 -0.000455 0.000307 -0.000494 0.001029 5 C -0.017231 -0.016721 -0.000467 -0.000079 0.001965 0.001522 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 -0.001458 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 -0.023522 -0.020159 0.003295 -0.000234 -0.000510 -0.003719 13 C 5.538306 0.072791 -0.069381 -0.028782 -0.045748 0.413393 14 C 0.072791 5.339164 0.445028 0.396283 0.415603 -0.026797 15 H -0.069381 0.445028 0.547952 -0.031154 -0.031760 -0.005086 16 H -0.028782 0.396283 -0.031154 0.586890 -0.032747 -0.007444 17 H -0.045748 0.415603 -0.031760 -0.032747 0.577129 0.007488 18 H 0.413393 -0.026797 -0.005086 -0.007444 0.007488 0.572244 19 H 0.377854 -0.039548 0.007422 -0.007813 -0.005894 -0.035212 20 H -0.004229 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 -0.000873 0.396670 0.373749 2 Si 0.001278 -0.029346 -0.010480 3 C 0.007491 -0.001287 -0.014234 4 C -0.006310 0.014109 0.013314 5 C -0.001768 -0.015748 -0.035198 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 -0.002621 0.000637 13 C 0.377854 -0.004229 0.009889 14 C -0.039548 0.002006 -0.002961 15 H 0.007422 0.000072 0.000087 16 H -0.007813 0.000009 -0.000100 17 H -0.005894 -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 0.578162 Mulliken charges: 1 1 C -0.718104 2 Si 1.663126 3 C -0.680495 4 C -0.183919 5 C -0.131611 6 H 0.100081 7 H 0.111617 8 H 0.105094 9 H 0.100212 10 H 0.131919 11 H 0.114446 12 F -0.530633 13 C -0.452186 14 C -0.495860 15 H 0.139356 16 H 0.116580 17 H 0.121435 18 H 0.124018 19 H 0.120690 20 H 0.121396 21 H 0.122839 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473869 2 Si 1.663126 3 C -0.434130 4 C 0.021386 5 C 0.080087 12 F -0.530633 13 C -0.207478 14 C -0.118489 APT charges: 1 1 C -0.294289 2 Si 1.581189 3 C -0.291315 4 C 0.115339 5 C 0.120617 6 H -0.059600 7 H -0.039998 8 H -0.044894 9 H -0.054482 10 H -0.019748 11 H -0.002904 12 F -0.695606 13 C -0.276838 14 C 0.091067 15 H -0.007612 16 H -0.046744 17 H -0.015154 18 H -0.026045 19 H -0.013819 20 H -0.008694 21 H -0.010473 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313456 2 Si 1.581189 3 C -0.313967 4 C 0.015963 5 C 0.021019 12 F -0.695606 13 C -0.316701 14 C 0.021557 Electronic spatial extent (au): = 1312.7378 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3864 Y= 0.5026 Z= -1.7680 Tot= 1.8783 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2729 YY= -57.9110 ZZ= -60.6562 XY= 0.3447 XZ= -1.9459 YZ= 1.3225 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3405 YY= 0.7023 ZZ= -2.0428 XY= 0.3447 XZ= -1.9459 YZ= 1.3225 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0943 YYY= -6.4684 ZZZ= 4.9876 XYY= 2.1231 XXY= -3.2715 XXZ= 4.4432 XZZ= -1.2367 YZZ= 2.0590 YYZ= 3.0920 XYZ= 2.4054 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.3656 YYYY= -363.4404 ZZZZ= -288.9888 XXXY= -7.4081 XXXZ= 3.9670 YYYX= -6.3918 YYYZ= -9.0203 ZZZX= 2.2954 ZZZY= -3.1997 XXYY= -256.2389 XXZZ= -242.0850 YYZZ= -107.1630 XXYZ= -5.0887 YYXZ= 1.6787 ZZXY= 1.3421 N-N= 4.849359119074D+02 E-N=-2.446221972115D+03 KE= 6.240395110431D+02 Exact polarizability: 108.072 0.782 88.508 -0.634 2.816 80.901 Approx polarizability: 132.841 -0.440 124.769 -0.213 0.474 122.099 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 -0.000026456 0.000014522 -0.000068404 2 14 -0.000011265 0.000031902 0.000049277 3 6 -0.000016068 0.000019351 0.000020917 4 6 0.000015564 0.000029424 -0.000034295 5 6 -0.000015079 -0.000031760 0.000036188 6 1 -0.000005819 -0.000004912 0.000012457 7 1 0.000006645 -0.000010787 0.000001905 8 1 0.000008601 0.000006878 -0.000000116 9 1 0.000001399 0.000002659 -0.000011672 10 1 -0.000004393 0.000005459 0.000002937 11 1 -0.000000704 -0.000002141 0.000004550 12 9 0.000046212 -0.000068754 -0.000011173 13 6 -0.000003417 0.000003690 0.000023741 14 6 0.000010511 0.000001897 -0.000001687 15 1 0.000003268 -0.000000119 -0.000000856 16 1 -0.000000662 0.000001193 -0.000002164 17 1 0.000000892 0.000000556 0.000001705 18 1 -0.000000500 0.000000836 0.000003461 19 1 0.000000194 -0.000000573 0.000001467 20 1 -0.000000581 0.000011351 -0.000015541 21 1 -0.000008344 -0.000010669 -0.000012699 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068754 RMS 0.000019614 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 484.9959503148 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-77271/392/Gau-380464.chk" B after Tr= -0.000006 -0.000047 0.000052 Rot= 1.000000 0.000011 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) = -626.034856746 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 0.51631741D+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= 6.22D-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 0.28084 0.29525 Alpha virt. eigenvalues -- 0.30325 0.30512 0.30928 0.32900 0.33457 Alpha virt. eigenvalues -- 0.33969 0.35527 0.36189 0.36943 0.37661 Alpha virt. eigenvalues -- 0.39795 0.41176 0.42066 0.42234 0.43496 Alpha virt. eigenvalues -- 0.44423 0.46189 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 0.60241 0.60994 Alpha virt. eigenvalues -- 0.62156 0.63000 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 0.95552 0.97477 0.98433 Alpha virt. eigenvalues -- 1.04013 1.05349 1.06669 1.08572 1.09038 Alpha virt. eigenvalues -- 1.13121 1.14725 1.15524 1.18228 1.18945 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 1.51038 1.52511 Alpha virt. eigenvalues -- 1.57126 1.65127 1.68290 1.69487 1.72967 Alpha virt. eigenvalues -- 1.73787 1.77963 1.80038 1.80541 1.82427 Alpha virt. eigenvalues -- 1.84285 1.86697 1.87285 1.88374 1.89887 Alpha virt. eigenvalues -- 1.91693 1.93590 1.98049 1.99892 2.02059 Alpha virt. eigenvalues -- 2.02914 2.07619 2.09220 2.12003 2.14082 Alpha virt. eigenvalues -- 2.16157 2.18111 2.19690 2.21564 2.22853 Alpha virt. eigenvalues -- 2.23704 2.25764 2.27152 2.28588 2.30704 Alpha virt. eigenvalues -- 2.32583 2.33686 2.35009 2.37588 2.38631 Alpha virt. eigenvalues -- 2.39609 2.42695 2.43698 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 -- 2.80022 2.80955 2.81557 2.83493 2.84841 Alpha virt. eigenvalues -- 2.87128 2.90119 2.91206 2.98217 3.03608 Alpha virt. eigenvalues -- 3.12046 3.20641 3.21810 3.23716 3.26782 Alpha virt. eigenvalues -- 3.27643 3.28692 3.29479 3.32923 3.35968 Alpha virt. eigenvalues -- 3.40585 3.41901 3.44016 3.44726 3.47397 Alpha virt. eigenvalues -- 3.49563 3.51090 3.52604 3.54725 3.55497 Alpha virt. eigenvalues -- 3.55923 3.58771 3.60677 3.60868 3.63612 Alpha virt. eigenvalues -- 3.65358 3.65875 3.69939 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 4.23233 4.23802 Alpha virt. eigenvalues -- 4.27805 4.31096 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 9.23283 9.27078 9.46473 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 5.761479 0.238698 0.014530 -0.053460 0.041679 -0.024220 2 Si 0.238698 11.529024 0.297226 -0.063296 -0.042708 0.001746 3 C 0.014530 0.297226 5.730949 0.092560 -0.067419 0.012138 4 C -0.053460 -0.063296 0.092560 5.301150 0.125218 -0.032590 5 C 0.041679 -0.042708 -0.067419 0.125218 5.384025 0.399169 6 H -0.024220 0.001746 0.012138 -0.032590 0.399169 0.608615 7 H -0.081756 0.018634 -0.009817 -0.049550 0.463878 -0.040302 8 H -0.008267 0.014331 -0.070043 0.453404 -0.054545 -0.008769 9 H 0.018774 0.003674 -0.018857 0.396441 -0.042687 -0.000699 10 H -0.015269 -0.006568 0.400743 -0.056192 0.020196 -0.000147 11 H 0.000929 -0.034104 0.383582 -0.018239 0.013625 -0.000186 12 F 0.049299 0.290469 0.017243 -0.008220 -0.025336 -0.000069 13 C -0.030172 0.267933 -0.077231 0.070997 -0.017164 -0.000998 14 C 0.043079 -0.112735 -0.003705 0.004127 -0.016859 -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 -0.031449 -0.010983 0.001053 0.001542 0.000008 19 H -0.000891 0.001434 0.007468 -0.006358 -0.001742 0.000031 20 H 0.396566 -0.029317 -0.001276 0.014100 -0.015680 -0.001317 21 H 0.374022 -0.010565 -0.014289 0.013426 -0.035481 -0.012361 7 8 9 10 11 12 1 C -0.081756 -0.008267 0.018774 -0.015269 0.000929 0.049299 2 Si 0.018634 0.014331 0.003674 -0.006568 -0.034104 0.290469 3 C -0.009817 -0.070043 -0.018857 0.400743 0.383582 0.017243 4 C -0.049550 0.453404 0.396441 -0.056192 -0.018239 -0.008220 5 C 0.463878 -0.054545 -0.042687 0.020196 0.013625 -0.025336 6 H -0.040302 -0.008769 -0.000699 -0.000147 -0.000186 -0.000069 7 H 0.587979 0.007967 -0.007833 0.000815 -0.000246 -0.000655 8 H 0.007967 0.604644 -0.040329 0.007615 -0.010811 -0.000156 9 H -0.007833 -0.040329 0.604985 -0.011545 -0.000671 -0.000046 10 H 0.000815 0.007615 -0.011545 0.563069 -0.030094 -0.001573 11 H -0.000246 -0.010811 -0.000671 -0.030094 0.575209 0.000672 12 F -0.000655 -0.000156 -0.000046 -0.001573 0.000672 9.253323 13 C 0.000843 -0.001123 -0.001457 -0.001251 0.001417 -0.023494 14 C -0.000691 -0.000118 0.000349 -0.001712 0.002830 -0.020224 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 -0.003729 19 H 0.000000 0.000172 0.000022 0.000038 0.000435 0.002365 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 0.000627 13 14 15 16 17 18 1 C -0.030172 0.043079 -0.001443 0.000502 -0.005048 -0.000542 2 Si 0.267933 -0.112735 -0.002852 0.007065 0.000116 -0.031449 3 C -0.077231 -0.003705 -0.000629 0.000730 -0.002016 -0.010983 4 C 0.070997 0.004127 -0.000458 0.000308 -0.000491 0.001053 5 C -0.017164 -0.016859 -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 0.000349 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 0.002830 0.000005 -0.000015 0.000015 0.001414 12 F -0.023494 -0.020224 0.003291 -0.000234 -0.000511 -0.003729 13 C 5.538677 0.072365 -0.069381 -0.028702 -0.045841 0.413561 14 C 0.072365 5.339642 0.445043 0.396201 0.415670 -0.026778 15 H -0.069381 0.445043 0.547931 -0.031147 -0.031764 -0.005115 16 H -0.028702 0.396201 -0.031147 0.586904 -0.032753 -0.007407 17 H -0.045841 0.415670 -0.031764 -0.032753 0.577165 0.007488 18 H 0.413561 -0.026778 -0.005115 -0.007407 0.007488 0.572152 19 H 0.377759 -0.039532 0.007422 -0.007839 -0.005865 -0.035215 20 H -0.004209 0.001988 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 0.374022 2 Si 0.001434 -0.029317 -0.010565 3 C 0.007468 -0.001276 -0.014289 4 C -0.006358 0.014100 0.013426 5 C -0.001742 -0.015680 -0.035481 6 H 0.000031 -0.001317 -0.012361 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 0.002365 -0.002598 0.000627 13 C 0.377759 -0.004209 0.009875 14 C -0.039532 0.001988 -0.002923 15 H 0.007422 0.000073 0.000086 16 H -0.007839 0.000009 -0.000100 17 H -0.005865 -0.000204 0.000596 18 H -0.035215 -0.000100 -0.000046 19 H 0.579604 0.000100 -0.000068 20 H 0.000100 0.560997 -0.031818 21 H -0.000068 -0.031818 0.577920 Mulliken charges: 1 1 C -0.718488 2 Si 1.663245 3 C -0.680904 4 C -0.183930 5 C -0.131151 6 H 0.100095 7 H 0.111667 8 H 0.105088 9 H 0.100193 10 H 0.131950 11 H 0.114400 12 F -0.530445 13 C -0.452407 14 C -0.495863 15 H 0.139389 16 H 0.116556 17 H 0.121433 18 H 0.124059 19 H 0.120659 20 H 0.121434 21 H 0.123023 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.474032 2 Si 1.663245 3 C -0.434555 4 C 0.021351 5 C 0.080611 12 F -0.530445 13 C -0.207689 14 C -0.118486 APT charges: 1 1 C -0.294147 2 Si 1.581331 3 C -0.291534 4 C 0.115362 5 C 0.120422 6 H -0.059611 7 H -0.039912 8 H -0.044860 9 H -0.054501 10 H -0.019738 11 H -0.002880 12 F -0.695597 13 C -0.277008 14 C 0.091051 15 H -0.007620 16 H -0.046764 17 H -0.015159 18 H -0.026006 19 H -0.013744 20 H -0.008617 21 H -0.010468 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313232 2 Si 1.581331 3 C -0.314152 4 C 0.016001 5 C 0.020899 12 F -0.695597 13 C -0.316758 14 C 0.021508 Electronic spatial extent (au): = 1312.2920 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3870 Y= 0.5082 Z= -1.7659 Tot= 1.8779 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2762 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= -2.0388 XY= 0.3430 XZ= -1.9446 YZ= 1.3266 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0843 YYY= -6.4606 ZZZ= 4.9871 XYY= 2.1188 XXY= -3.2690 XXZ= 4.4460 XZZ= -1.2320 YZZ= 2.0607 YYZ= 3.0920 XYZ= 2.4051 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1162.8236 YYYY= -363.4616 ZZZZ= -288.8908 XXXY= -7.3325 XXXZ= 3.9952 YYYX= -6.3135 YYYZ= -8.9313 ZZZX= 2.2863 ZZZY= -3.1593 XXYY= -256.1504 XXZZ= -241.9792 YYZZ= -107.1577 XXYZ= -5.0702 YYXZ= 1.6768 ZZXY= 1.3798 N-N= 4.849959503148D+02 E-N=-2.446342845340D+03 KE= 6.240409152164D+02 Exact polarizability: 108.045 0.768 88.508 -0.637 2.806 80.891 Approx polarizability: 132.811 -0.461 124.776 -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 -0.000005791 -0.000065547 -0.000007453 2 14 -0.000018593 -0.000159615 0.000018906 3 6 -0.000080973 -0.000007745 -0.000028712 4 6 -0.000056628 0.000035586 -0.000017572 5 6 -0.000022264 0.000009892 0.000001572 6 1 0.000001139 0.000002863 0.000001399 7 1 -0.000003122 -0.000000071 -0.000000600 8 1 -0.000003525 0.000004178 -0.000001437 9 1 -0.000005440 0.000003890 -0.000002836 10 1 -0.000009420 -0.000001259 -0.000004045 11 1 -0.000009148 -0.000000548 -0.000003781 12 9 0.000052624 0.000076601 0.000054057 13 6 0.000037650 0.000057243 0.000019288 14 6 0.000089213 0.000033813 -0.000015905 15 1 0.000007309 0.000006255 -0.000000359 16 1 0.000006126 -0.000004096 -0.000001671 17 1 0.000012538 0.000004371 -0.000005726 18 1 0.000005108 0.000006546 -0.000005800 19 1 0.000000854 0.000009852 0.000003271 20 1 0.000001887 -0.000004830 -0.000001273 21 1 0.000000456 -0.000007379 -0.000001326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000159615 RMS 0.000033412 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 484.8812967239 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-77271/392/Gau-380464.chk" B after Tr= 0.000006 0.000047 -0.000052 Rot= 1.000000 -0.000011 -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) = -626.034856745 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 0.51702800D+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 4.58D-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= 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 -- -66.10937 -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 0.08563 0.08833 Alpha virt. eigenvalues -- 0.09910 0.10347 0.10755 0.11359 0.11567 Alpha virt. eigenvalues -- 0.11920 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 0.58144 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 0.74242 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 -- 1.13127 1.14713 1.15530 1.18227 1.18954 Alpha virt. eigenvalues -- 1.23315 1.23888 1.25435 1.27061 1.28436 Alpha virt. eigenvalues -- 1.29362 1.31071 1.32951 1.35486 1.36876 Alpha virt. eigenvalues -- 1.38138 1.38577 1.39953 1.43551 1.44077 Alpha virt. eigenvalues -- 1.46139 1.47681 1.48669 1.51032 1.52506 Alpha virt. eigenvalues -- 1.57123 1.65093 1.68294 1.69478 1.72961 Alpha virt. eigenvalues -- 1.73778 1.77942 1.80011 1.80537 1.82429 Alpha virt. eigenvalues -- 1.84298 1.86687 1.87266 1.88369 1.89865 Alpha virt. eigenvalues -- 1.91671 1.93535 1.97998 1.99876 2.02077 Alpha virt. eigenvalues -- 2.02903 2.07588 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 2.27142 2.28568 2.30681 Alpha virt. eigenvalues -- 2.32577 2.33602 2.35009 2.37573 2.38637 Alpha virt. eigenvalues -- 2.39597 2.42696 2.43702 2.46512 2.47279 Alpha virt. eigenvalues -- 2.51814 2.56405 2.57171 2.60872 2.64472 Alpha virt. eigenvalues -- 2.70404 2.73787 2.75538 2.76773 2.78100 Alpha virt. eigenvalues -- 2.80002 2.80938 2.81527 2.83471 2.84824 Alpha virt. eigenvalues -- 2.87098 2.90121 2.91214 2.98234 3.03593 Alpha virt. eigenvalues -- 3.12015 3.20649 3.21804 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 3.55462 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 -- 4.27805 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 5.760772 0.238765 0.013799 -0.053963 0.042809 -0.024173 2 Si 0.238765 11.529547 0.298209 -0.063239 -0.042932 0.001730 3 C 0.013799 0.298209 5.728259 0.093040 -0.066547 0.012179 4 C -0.053963 -0.063239 0.093040 5.301030 0.125475 -0.032639 5 C 0.042809 -0.042932 -0.066547 0.125475 5.382290 0.399129 6 H -0.024173 0.001730 0.012179 -0.032639 0.399129 0.608665 7 H -0.081748 0.018610 -0.009816 -0.049523 0.463859 -0.040315 8 H -0.008206 0.014290 -0.070006 0.453391 -0.054549 -0.008769 9 H 0.018775 0.003660 -0.018905 0.396386 -0.042554 -0.000699 10 H -0.015219 -0.006611 0.400875 -0.056375 0.020223 -0.000147 11 H 0.000981 -0.034323 0.383809 -0.018259 0.013575 -0.000185 12 F 0.049189 0.290465 0.017365 -0.008157 -0.025405 -0.000070 13 C -0.029938 0.268046 -0.077575 0.071047 -0.017089 -0.000998 14 C 0.042982 -0.112757 -0.003758 0.004123 -0.016690 -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 -0.031409 -0.010859 0.001015 0.001514 0.000008 19 H -0.000905 0.001245 0.007525 -0.006307 -0.001795 0.000031 20 H 0.396352 -0.029276 -0.001291 0.014202 -0.015646 -0.001320 21 H 0.373976 -0.010430 -0.014298 0.013328 -0.035415 -0.012375 7 8 9 10 11 12 1 C -0.081748 -0.008206 0.018775 -0.015219 0.000981 0.049189 2 Si 0.018610 0.014290 0.003660 -0.006611 -0.034323 0.290465 3 C -0.009816 -0.070006 -0.018905 0.400875 0.383809 0.017365 4 C -0.049523 0.453391 0.396386 -0.056375 -0.018259 -0.008157 5 C 0.463859 -0.054549 -0.042554 0.020223 0.013575 -0.025405 6 H -0.040315 -0.008769 -0.000699 -0.000147 -0.000185 -0.000070 7 H 0.588049 0.007966 -0.007835 0.000813 -0.000246 -0.000648 8 H 0.007966 0.604599 -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 0.563016 -0.030084 -0.001521 11 H -0.000246 -0.010800 -0.000667 -0.030084 0.575032 0.000666 12 F -0.000648 -0.000153 -0.000045 -0.001521 0.000666 9.253081 13 C 0.000836 -0.001133 -0.001450 -0.001268 0.001518 -0.023510 14 C -0.000693 -0.000125 0.000347 -0.001717 0.002816 -0.020150 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 0.000170 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 -0.029938 0.042982 -0.001449 0.000496 -0.004995 -0.000452 2 Si 0.268046 -0.112757 -0.002851 0.007064 0.000111 -0.031409 3 C -0.077575 -0.003758 -0.000613 0.000728 -0.001987 -0.010859 4 C 0.071047 0.004123 -0.000457 0.000306 -0.000487 0.001015 5 C -0.017089 -0.016690 -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 -0.023510 -0.020150 0.003303 -0.000235 -0.000505 -0.003716 13 C 5.537137 0.073215 -0.069273 -0.028843 -0.045740 0.413250 14 C 0.073215 5.339203 0.444879 0.396356 0.415608 -0.026757 15 H -0.069273 0.444879 0.548013 -0.031163 -0.031758 -0.005074 16 H -0.028843 0.396356 -0.031163 0.586901 -0.032749 -0.007469 17 H -0.045740 0.415608 -0.031758 -0.032749 0.577116 0.007489 18 H 0.413250 -0.026757 -0.005074 -0.007469 0.007489 0.572345 19 H 0.378039 -0.039733 0.007425 -0.007810 -0.005902 -0.035212 20 H -0.004138 0.001955 0.000073 0.000009 -0.000202 -0.000101 21 H 0.009769 -0.002906 0.000086 -0.000100 0.000591 -0.000046 19 20 21 1 C -0.000905 0.396352 0.373976 2 Si 0.001245 -0.029276 -0.010430 3 C 0.007525 -0.001291 -0.014298 4 C -0.006307 0.014202 0.013328 5 C -0.001795 -0.015646 -0.035415 6 H 0.000031 -0.001320 -0.012375 7 H 0.000001 -0.008444 0.007515 8 H 0.000170 -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 0.378039 -0.004138 0.009769 14 C -0.039733 0.001955 -0.002906 15 H 0.007425 0.000073 0.000086 16 H -0.007810 0.000009 -0.000100 17 H -0.005902 -0.000202 0.000591 18 H -0.035212 -0.000101 -0.000046 19 H 0.579649 0.000100 -0.000065 20 H 0.000100 0.561116 -0.031812 21 H -0.000065 -0.031812 0.578044 Mulliken charges: 1 1 C -0.717848 2 Si 1.662086 3 C -0.680132 4 C -0.183936 5 C -0.131646 6 H 0.100092 7 H 0.111608 8 H 0.105104 9 H 0.100231 10 H 0.131976 11 H 0.114498 12 F -0.530353 13 C -0.451903 14 C -0.496047 15 H 0.139309 16 H 0.116598 17 H 0.121433 18 H 0.123983 19 H 0.120688 20 H 0.121319 21 H 0.122940 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473590 2 Si 1.662086 3 C -0.433658 4 C 0.021399 5 C 0.080054 12 F -0.530353 13 C -0.207232 14 C -0.118707 APT charges: 1 1 C -0.294199 2 Si 1.580986 3 C -0.290840 4 C 0.115167 5 C 0.120504 6 H -0.059613 7 H -0.039940 8 H -0.044845 9 H -0.054464 10 H -0.019813 11 H -0.002950 12 F -0.695702 13 C -0.276618 14 C 0.091226 15 H -0.007654 16 H -0.046741 17 H -0.015182 18 H -0.026129 19 H -0.013930 20 H -0.008707 21 H -0.010555 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313461 2 Si 1.580986 3 C -0.313603 4 C 0.015858 5 C 0.020950 12 F -0.695702 13 C -0.316677 14 C 0.021649 Electronic spatial extent (au): = 1313.2140 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3885 Y= 0.5004 Z= -1.7679 Tot= 1.8780 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2718 YY= -57.9114 ZZ= -60.6596 XY= 0.3469 XZ= -1.9469 YZ= 1.3223 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3424 YY= 0.7029 ZZ= -2.0453 XY= 0.3469 XZ= -1.9469 YZ= 1.3223 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0936 YYY= -6.4744 ZZZ= 4.9986 XYY= 2.1219 XXY= -3.2720 XXZ= 4.4386 XZZ= -1.2371 YZZ= 2.0548 YYZ= 3.0989 XYZ= 2.4056 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1164.0310 YYYY= -363.3169 ZZZZ= -289.0633 XXXY= -7.4628 XXXZ= 3.9364 YYYX= -6.4356 YYYZ= -8.9026 ZZZX= 2.2525 ZZZY= -3.1292 XXYY= -256.3310 XXZZ= -242.2152 YYZZ= -107.1537 XXYZ= -5.0442 YYXZ= 1.6642 ZZXY= 1.3365 N-N= 4.848812967239D+02 E-N=-2.446110257750D+03 KE= 6.240379663761D+02 Exact polarizability: 108.106 0.790 88.511 -0.629 2.805 80.909 Approx polarizability: 132.884 -0.430 124.777 -0.202 0.461 122.114 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 0.000005143 0.000064349 0.000007855 2 14 0.000019433 0.000159036 -0.000018888 3 6 0.000080874 0.000007878 0.000026788 4 6 0.000057453 -0.000036070 0.000018003 5 6 0.000021136 -0.000010418 -0.000001502 6 1 -0.000001347 -0.000004417 -0.000000681 7 1 0.000002978 -0.000001576 -0.000000020 8 1 0.000003962 -0.000003842 0.000000509 9 1 0.000005416 -0.000005025 0.000001763 10 1 0.000010025 0.000000073 0.000002862 11 1 0.000010151 0.000000784 0.000002375 12 9 -0.000052688 -0.000077298 -0.000054646 13 6 -0.000038104 -0.000057004 -0.000019121 14 6 -0.000088749 -0.000031775 0.000016910 15 1 -0.000007584 -0.000005543 0.000000955 16 1 -0.000006254 0.000006153 0.000002703 17 1 -0.000012821 -0.000004128 0.000007000 18 1 -0.000004755 -0.000004483 0.000005300 19 1 -0.000000332 -0.000008387 -0.000003135 20 1 -0.000002751 0.000004152 0.000002740 21 1 -0.000001185 0.000007541 0.000002230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000159036 RMS 0.000033339 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 484.8951648647 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-77271/392/Gau-380464.chk" B after Tr= -0.000095 0.000027 -0.000025 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) = -626.034856109 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 0.51645378D+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= 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 -- -66.10939 -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 -0.80767 -0.76053 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 -0.39091 -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 0.14437 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 0.28080 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 0.48909 Alpha virt. eigenvalues -- 0.51204 0.51347 0.52127 0.54717 0.55189 Alpha virt. eigenvalues -- 0.55725 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 0.76397 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 1.18228 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 -- 1.57140 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 1.88377 1.89883 Alpha virt. eigenvalues -- 1.91660 1.93574 1.98010 1.99875 2.02085 Alpha virt. eigenvalues -- 2.02891 2.07596 2.09200 2.12017 2.14084 Alpha virt. eigenvalues -- 2.16138 2.18084 2.19686 2.21542 2.22854 Alpha virt. eigenvalues -- 2.23703 2.25752 2.27142 2.28580 2.30669 Alpha virt. eigenvalues -- 2.32557 2.33688 2.35022 2.37580 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 2.84813 Alpha virt. eigenvalues -- 2.87101 2.90101 2.91212 2.98223 3.03599 Alpha virt. eigenvalues -- 3.12005 3.20663 3.21818 3.23703 3.26777 Alpha virt. eigenvalues -- 3.27631 3.28666 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 3.54712 3.55485 Alpha virt. eigenvalues -- 3.55891 3.58755 3.60687 3.60850 3.63619 Alpha virt. eigenvalues -- 3.65317 3.65864 3.69891 3.72941 3.73944 Alpha virt. eigenvalues -- 3.80138 3.81722 3.85867 3.90948 3.93725 Alpha virt. eigenvalues -- 4.18898 4.19716 4.21140 4.23233 4.23785 Alpha virt. eigenvalues -- 4.27811 4.31093 4.39652 4.41633 4.42243 Alpha virt. eigenvalues -- 4.46366 5.97208 6.40380 6.43799 6.49428 Alpha virt. eigenvalues -- 9.10143 9.10287 9.23252 9.27048 9.46443 Alpha virt. eigenvalues -- 11.54666 11.66568 11.73984 23.85188 23.89527 Alpha virt. eigenvalues -- 23.96523 23.99484 24.01464 24.04315 66.89323 Alpha virt. eigenvalues -- 141.47426 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.759334 0.239405 0.013565 -0.053625 0.043470 -0.024325 2 Si 0.239405 11.529688 0.297262 -0.063246 -0.042925 0.001757 3 C 0.013565 0.297262 5.729638 0.093676 -0.067225 0.012158 4 C -0.053625 -0.063246 0.093676 5.300598 0.125386 -0.032576 5 C 0.043470 -0.042925 -0.067225 0.125386 5.382340 0.399239 6 H -0.024325 0.001757 0.012158 -0.032576 0.399239 0.608626 7 H -0.081652 0.018556 -0.009741 -0.049554 0.463778 -0.040325 8 H -0.008143 0.014273 -0.069962 0.453274 -0.054542 -0.008779 9 H 0.018779 0.003687 -0.018983 0.396506 -0.042632 -0.000694 10 H -0.015147 -0.006601 0.400797 -0.056393 0.020168 -0.000146 11 H 0.000950 -0.034162 0.383659 -0.018394 0.013703 -0.000186 12 F 0.049047 0.290507 0.017255 -0.008148 -0.025240 -0.000071 13 C -0.030017 0.267790 -0.077319 0.070962 -0.017103 -0.000992 14 C 0.042908 -0.112380 -0.003704 0.004011 -0.016629 -0.000152 15 H -0.001447 -0.002878 -0.000622 -0.000456 -0.000472 0.000001 16 H 0.000508 0.007083 0.000728 0.000306 -0.000077 -0.000000 17 H -0.005040 0.000113 -0.002012 -0.000486 0.001969 0.000007 18 H -0.000526 -0.031290 -0.010945 0.001036 0.001530 0.000008 19 H -0.000880 0.001222 0.007474 -0.006300 -0.001783 0.000031 20 H 0.396625 -0.029381 -0.001243 0.014206 -0.015854 -0.001317 21 H 0.373993 -0.010503 -0.014246 0.013334 -0.035523 -0.012373 7 8 9 10 11 12 1 C -0.081652 -0.008143 0.018779 -0.015147 0.000950 0.049047 2 Si 0.018556 0.014273 0.003687 -0.006601 -0.034162 0.290507 3 C -0.009741 -0.069962 -0.018983 0.400797 0.383659 0.017255 4 C -0.049554 0.453274 0.396506 -0.056393 -0.018394 -0.008148 5 C 0.463778 -0.054542 -0.042632 0.020168 0.013703 -0.025240 6 H -0.040325 -0.008779 -0.000694 -0.000146 -0.000186 -0.000071 7 H 0.588064 0.007967 -0.007843 0.000810 -0.000246 -0.000647 8 H 0.007967 0.604699 -0.040356 0.007618 -0.010782 -0.000153 9 H -0.007843 -0.040356 0.604981 -0.011551 -0.000673 -0.000046 10 H 0.000810 0.007618 -0.011551 0.563096 -0.030075 -0.001545 11 H -0.000246 -0.010782 -0.000673 -0.030075 0.575208 0.000673 12 F -0.000647 -0.000153 -0.000046 -0.001545 0.000673 9.252843 13 C 0.000841 -0.001133 -0.001451 -0.001262 0.001470 -0.023352 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 0.003295 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 -0.000510 18 H 0.000003 0.000057 -0.000001 0.000030 0.001406 -0.003689 19 H 0.000000 0.000170 0.000022 0.000038 0.000431 0.002350 20 H -0.008437 -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 -0.030017 0.042908 -0.001447 0.000508 -0.005040 -0.000526 2 Si 0.267790 -0.112380 -0.002878 0.007083 0.000113 -0.031290 3 C -0.077319 -0.003704 -0.000622 0.000728 -0.002012 -0.010945 4 C 0.070962 0.004011 -0.000456 0.000306 -0.000486 0.001036 5 C -0.017103 -0.016629 -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 -0.023352 -0.020193 0.003295 -0.000233 -0.000510 -0.003689 13 C 5.537846 0.072606 -0.069404 -0.028723 -0.045730 0.413518 14 C 0.072606 5.339145 0.445066 0.396193 0.415625 -0.026885 15 H -0.069404 0.445066 0.547919 -0.031145 -0.031761 -0.005076 16 H -0.028723 0.396193 -0.031145 0.586838 -0.032730 -0.007428 17 H -0.045730 0.415625 -0.031761 -0.032730 0.577052 0.007481 18 H 0.413518 -0.026885 -0.005076 -0.007428 0.007481 0.572113 19 H 0.378035 -0.039553 0.007418 -0.007792 -0.005905 -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 -0.000880 0.396625 0.373993 2 Si 0.001222 -0.029381 -0.010503 3 C 0.007474 -0.001243 -0.014246 4 C -0.006300 0.014206 0.013334 5 C -0.001783 -0.015854 -0.035523 6 H 0.000031 -0.001317 -0.012373 7 H 0.000000 -0.008437 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 0.002350 -0.002594 0.000634 13 C 0.378035 -0.004197 0.009865 14 C -0.039553 0.001997 -0.002944 15 H 0.007418 0.000072 0.000087 16 H -0.007792 0.000008 -0.000100 17 H -0.005905 -0.000203 0.000593 18 H -0.035217 -0.000100 -0.000047 19 H 0.579461 0.000101 -0.000066 20 H 0.000101 0.561098 -0.031822 21 H -0.000066 -0.031822 0.578077 Mulliken charges: 1 1 C -0.717781 2 Si 1.662022 3 C -0.680207 4 C -0.184117 5 C -0.131580 6 H 0.100110 7 H 0.111596 8 H 0.105030 9 H 0.100217 10 H 0.131981 11 H 0.114374 12 F -0.530181 13 C -0.452250 14 C -0.495745 15 H 0.139385 16 H 0.116576 17 H 0.121504 18 H 0.124022 19 H 0.120745 20 H 0.121333 21 H 0.122965 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473482 2 Si 1.662022 3 C -0.433852 4 C 0.021130 5 C 0.080126 12 F -0.530181 13 C -0.207483 14 C -0.118280 APT charges: 1 1 C -0.293660 2 Si 1.580660 3 C -0.290992 4 C 0.115302 5 C 0.120418 6 H -0.059597 7 H -0.039952 8 H -0.044879 9 H -0.054492 10 H -0.019884 11 H -0.003048 12 F -0.695618 13 C -0.276572 14 C 0.090880 15 H -0.007572 16 H -0.046726 17 H -0.015110 18 H -0.025939 19 H -0.013771 20 H -0.008805 21 H -0.010643 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313107 2 Si 1.580660 3 C -0.313924 4 C 0.015930 5 C 0.020870 12 F -0.695618 13 C -0.316281 14 C 0.021472 Electronic spatial extent (au): = 1312.9701 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3809 Y= 0.5048 Z= -1.7676 Tot= 1.8774 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2680 YY= -57.9171 ZZ= -60.6604 XY= 0.3417 XZ= -1.9474 YZ= 1.3235 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3472 YY= 0.6980 ZZ= -2.0452 XY= 0.3417 XZ= -1.9474 YZ= 1.3235 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1248 YYY= -6.4705 ZZZ= 4.9900 XYY= 2.1330 XXY= -3.2689 XXZ= 4.4399 XZZ= -1.2257 YZZ= 2.0583 YYZ= 3.0946 XYZ= 2.4070 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.6090 YYYY= -363.3174 ZZZZ= -289.1303 XXXY= -7.2916 XXXZ= 3.9511 YYYX= -6.3046 YYYZ= -8.8999 ZZZX= 2.2763 ZZZY= -3.1396 XXYY= -256.2551 XXZZ= -242.1598 YYZZ= -107.1671 XXYZ= -5.0509 YYXZ= 1.6693 ZZXY= 1.3877 N-N= 4.848951648647D+02 E-N=-2.446137684214D+03 KE= 6.240379126224D+02 Exact polarizability: 108.098 0.770 88.512 -0.639 2.806 80.914 Approx polarizability: 132.881 -0.459 124.781 -0.220 0.460 122.126 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 0.000092316 0.000056019 0.000000671 2 14 -0.000391584 0.000021722 -0.000043518 3 6 -0.000016283 -0.000154454 -0.000005246 4 6 0.000089679 -0.000041314 0.000026927 5 6 0.000130639 0.000002175 0.000010451 6 1 0.000004930 -0.000005069 0.000002082 7 1 0.000015203 -0.000000877 0.000001951 8 1 0.000013662 -0.000004410 0.000002283 9 1 0.000003315 0.000006407 -0.000001419 10 1 -0.000002417 -0.000021024 -0.000007749 11 1 0.000005356 -0.000002538 -0.000007330 12 9 0.000050990 0.000034872 -0.000162130 13 6 -0.000090392 0.000090538 0.000162807 14 6 0.000055790 0.000015913 -0.000005801 15 1 0.000017313 0.000001213 -0.000004653 16 1 -0.000006675 -0.000010366 -0.000013251 17 1 0.000016513 0.000005026 0.000000448 18 1 -0.000011006 0.000006577 0.000024857 19 1 0.000000835 -0.000003467 0.000008728 20 1 0.000010505 -0.000004626 0.000005861 21 1 0.000011312 0.000007681 0.000004031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000391584 RMS 0.000068878 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 484.9820817466 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-77271/392/Gau-380464.chk" B after Tr= 0.000095 -0.000027 0.000025 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) = -626.034856105 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 0.51689756D+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= 4.44D-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 -10.15267 -5.27924 -3.64003 Alpha occ. eigenvalues -- -3.63654 -3.63582 -1.16476 -0.80781 -0.76035 Alpha occ. eigenvalues -- -0.71213 -0.65213 -0.62023 -0.57011 -0.51459 Alpha occ. eigenvalues -- -0.47213 -0.46756 -0.44917 -0.44083 -0.43058 Alpha occ. eigenvalues -- -0.41331 -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 0.00509 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 0.08563 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 0.26257 0.26765 0.28083 0.29526 Alpha virt. eigenvalues -- 0.30322 0.30516 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 0.48897 Alpha virt. eigenvalues -- 0.51201 0.51344 0.52137 0.54724 0.55189 Alpha virt. eigenvalues -- 0.55726 0.57295 0.58150 0.60242 0.60993 Alpha virt. eigenvalues -- 0.62158 0.62996 0.63683 0.63864 0.65075 Alpha virt. eigenvalues -- 0.66343 0.67077 0.67325 0.70550 0.70846 Alpha virt. eigenvalues -- 0.71909 0.72298 0.73413 0.74257 0.75120 Alpha virt. eigenvalues -- 0.75451 0.76417 0.77455 0.80275 0.80938 Alpha virt. eigenvalues -- 0.83225 0.85848 0.86603 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 1.15539 1.18227 1.18953 Alpha virt. eigenvalues -- 1.23330 1.23890 1.25449 1.27060 1.28439 Alpha virt. eigenvalues -- 1.29358 1.31072 1.32954 1.35477 1.36897 Alpha virt. eigenvalues -- 1.38136 1.38575 1.39962 1.43565 1.44102 Alpha virt. eigenvalues -- 1.46134 1.47697 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 1.89870 Alpha virt. eigenvalues -- 1.91704 1.93551 1.98037 1.99892 2.02050 Alpha virt. eigenvalues -- 2.02926 2.07610 2.09214 2.11987 2.14081 Alpha virt. eigenvalues -- 2.16159 2.18123 2.19681 2.21556 2.22851 Alpha virt. eigenvalues -- 2.23684 2.25751 2.27152 2.28577 2.30717 Alpha virt. eigenvalues -- 2.32602 2.33600 2.34996 2.37580 2.38633 Alpha virt. eigenvalues -- 2.39608 2.42692 2.43709 2.46520 2.47328 Alpha virt. eigenvalues -- 2.51821 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 -- 2.87124 2.90140 2.91208 2.98228 3.03602 Alpha virt. eigenvalues -- 3.12056 3.20627 3.21796 3.23710 3.26783 Alpha virt. eigenvalues -- 3.27639 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 3.52649 3.54728 3.55473 Alpha virt. eigenvalues -- 3.55939 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 -- 4.18906 4.19709 4.21150 4.23243 4.23808 Alpha virt. eigenvalues -- 4.27800 4.31095 4.39690 4.41637 4.42178 Alpha virt. eigenvalues -- 4.46353 5.97248 6.40401 6.43814 6.49442 Alpha virt. eigenvalues -- 9.10160 9.10305 9.23289 9.27089 9.46490 Alpha virt. eigenvalues -- 11.54760 11.66552 11.74096 23.85177 23.89539 Alpha virt. eigenvalues -- 23.96528 23.99474 24.01481 24.04336 66.89366 Alpha virt. eigenvalues -- 141.47495 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.762925 0.238056 0.014760 -0.053798 0.041014 -0.024067 2 Si 0.238056 11.528883 0.298173 -0.063289 -0.042714 0.001719 3 C 0.014760 0.298173 5.729569 0.091921 -0.066737 0.012159 4 C -0.053798 -0.063289 0.091921 5.301591 0.125301 -0.032654 5 C 0.041014 -0.042714 -0.066737 0.125301 5.383979 0.399059 6 H -0.024067 0.001719 0.012159 -0.032654 0.399059 0.608655 7 H -0.081854 0.018689 -0.009892 -0.049519 0.463960 -0.040292 8 H -0.008330 0.014348 -0.070087 0.453521 -0.054552 -0.008759 9 H 0.018770 0.003648 -0.018780 0.396321 -0.042610 -0.000703 10 H -0.015341 -0.006579 0.400822 -0.056175 0.020250 -0.000148 11 H 0.000960 -0.034266 0.383733 -0.018105 0.013498 -0.000185 12 F 0.049441 0.290428 0.017354 -0.008229 -0.025502 -0.000069 13 C -0.030093 0.268189 -0.077488 0.071084 -0.017151 -0.001003 14 C 0.043154 -0.113114 -0.003758 0.004240 -0.016921 -0.000152 15 H -0.001444 -0.002825 -0.000620 -0.000459 -0.000463 0.000001 16 H 0.000491 0.007045 0.000729 0.000307 -0.000076 -0.000000 17 H -0.005003 0.000114 -0.001991 -0.000492 0.001955 0.000007 18 H -0.000468 -0.031569 -0.010896 0.001031 0.001526 0.000008 19 H -0.000915 0.001458 0.007520 -0.006366 -0.001755 0.000031 20 H 0.396292 -0.029212 -0.001324 0.014097 -0.015472 -0.001320 21 H 0.374005 -0.010493 -0.014341 0.013421 -0.035372 -0.012363 7 8 9 10 11 12 1 C -0.081854 -0.008330 0.018770 -0.015341 0.000960 0.049441 2 Si 0.018689 0.014348 0.003648 -0.006579 -0.034266 0.290428 3 C -0.009892 -0.070087 -0.018780 0.400822 0.383733 0.017354 4 C -0.049519 0.453521 0.396321 -0.056175 -0.018105 -0.008229 5 C 0.463960 -0.054552 -0.042610 0.020250 0.013498 -0.025502 6 H -0.040292 -0.008759 -0.000703 -0.000148 -0.000185 -0.000069 7 H 0.587965 0.007966 -0.007825 0.000817 -0.000245 -0.000656 8 H 0.007966 0.604544 -0.040307 0.007609 -0.010829 -0.000155 9 H -0.007825 -0.040307 0.604918 -0.011529 -0.000666 -0.000045 10 H 0.000817 0.007609 -0.011529 0.562989 -0.030102 -0.001548 11 H -0.000245 -0.010829 -0.000666 -0.030102 0.575034 0.000666 12 F -0.000656 -0.000155 -0.000045 -0.001548 0.000666 9.253562 13 C 0.000838 -0.001123 -0.001456 -0.001257 0.001465 -0.023655 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 -0.003756 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 -0.030093 0.043154 -0.001444 0.000491 -0.005003 -0.000468 2 Si 0.268189 -0.113114 -0.002825 0.007045 0.000114 -0.031569 3 C -0.077488 -0.003758 -0.000620 0.000729 -0.001991 -0.010896 4 C 0.071084 0.004240 -0.000459 0.000307 -0.000492 0.001031 5 C -0.017151 -0.016921 -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 -0.023655 -0.020180 0.003300 -0.000235 -0.000506 -0.003756 13 C 5.537974 0.072971 -0.069250 -0.028821 -0.045850 0.413294 14 C 0.072971 5.339703 0.444856 0.396364 0.415653 -0.026650 15 H -0.069250 0.444856 0.548027 -0.031165 -0.031761 -0.005113 16 H -0.028821 0.396364 -0.031165 0.586966 -0.032773 -0.007449 17 H -0.045850 0.415653 -0.031761 -0.032773 0.577229 0.007496 18 H 0.413294 -0.026650 -0.005113 -0.007449 0.007496 0.572383 19 H 0.377762 -0.039712 0.007429 -0.007858 -0.005862 -0.035210 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 0.374005 2 Si 0.001458 -0.029212 -0.010493 3 C 0.007520 -0.001324 -0.014341 4 C -0.006366 0.014097 0.013421 5 C -0.001755 -0.015472 -0.035372 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 0.377762 -0.004150 0.009779 14 C -0.039712 0.001945 -0.002885 15 H 0.007429 0.000073 0.000086 16 H -0.007858 0.000009 -0.000100 17 H -0.005862 -0.000203 0.000594 18 H -0.035210 -0.000101 -0.000046 19 H 0.579793 0.000100 -0.000067 20 H 0.000100 0.561015 -0.031809 21 H -0.000067 -0.031809 0.577887 Mulliken charges: 1 1 C -0.718555 2 Si 1.663309 3 C -0.680828 4 C -0.183750 5 C -0.131217 6 H 0.100077 7 H 0.111680 8 H 0.105163 9 H 0.100207 10 H 0.131944 11 H 0.114524 12 F -0.530617 13 C -0.452060 14 C -0.496167 15 H 0.139312 16 H 0.116578 17 H 0.121362 18 H 0.124020 19 H 0.120603 20 H 0.121419 21 H 0.122998 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.474139 2 Si 1.663309 3 C -0.434360 4 C 0.021619 5 C 0.080540 12 F -0.530617 13 C -0.207437 14 C -0.118914 APT charges: 1 1 C -0.294685 2 Si 1.581659 3 C -0.291382 4 C 0.115226 5 C 0.120508 6 H -0.059627 7 H -0.039900 8 H -0.044825 9 H -0.054472 10 H -0.019667 11 H -0.002782 12 F -0.695681 13 C -0.277054 14 C 0.091397 15 H -0.007702 16 H -0.046779 17 H -0.015231 18 H -0.026196 19 H -0.013904 20 H -0.008520 21 H -0.010381 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313586 2 Si 1.581659 3 C -0.313832 4 C 0.015929 5 C 0.020980 12 F -0.695681 13 C -0.317154 14 C 0.021685 Electronic spatial extent (au): = 1312.5360 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3946 Y= 0.5038 Z= -1.7661 Tot= 1.8785 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2800 YY= -57.9081 ZZ= -60.6525 XY= 0.3482 XZ= -1.9441 YZ= 1.3255 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3335 YY= 0.7054 ZZ= -2.0389 XY= 0.3482 XZ= -1.9441 YZ= 1.3255 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0531 YYY= -6.4644 ZZZ= 4.9956 XYY= 2.1076 XXY= -3.2721 XXZ= 4.4447 XZZ= -1.2434 YZZ= 2.0572 YYZ= 3.0963 XYZ= 2.4037 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.2457 YYYY= -363.4611 ZZZZ= -288.8239 XXXY= -7.5036 XXXZ= 3.9806 YYYX= -6.4444 YYYZ= -8.9341 ZZZX= 2.2625 ZZZY= -3.1489 XXYY= -256.2263 XXZZ= -242.0345 YYZZ= -107.1443 XXYZ= -5.0635 YYXZ= 1.6717 ZZXY= 1.3286 N-N= 4.849820817466D+02 E-N=-2.446315406811D+03 KE= 6.240409636807D+02 Exact polarizability: 108.053 0.788 88.507 -0.627 2.806 80.886 Approx polarizability: 132.815 -0.433 124.772 -0.198 0.462 122.078 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 -0.000092750 -0.000056547 0.000000049 2 14 0.000392238 -0.000022635 0.000043301 3 6 0.000016767 0.000154320 0.000003109 4 6 -0.000089261 0.000040675 -0.000026680 5 6 -0.000132134 -0.000002569 -0.000010178 6 1 -0.000005209 0.000003540 -0.000001355 7 1 -0.000015370 -0.000000773 -0.000002597 8 1 -0.000013245 0.000004719 -0.000003141 9 1 -0.000002990 -0.000007418 0.000000289 10 1 0.000003052 0.000019959 0.000006457 11 1 -0.000004484 0.000002929 0.000006299 12 9 -0.000051091 -0.000035754 0.000161757 13 6 0.000090155 -0.000089822 -0.000162934 14 6 -0.000055050 -0.000014266 0.000006755 15 1 -0.000017726 -0.000000556 0.000004866 16 1 0.000006032 0.000012509 0.000014622 17 1 -0.000016837 -0.000004653 0.000000721 18 1 0.000011538 -0.000004688 -0.000025292 19 1 -0.000000217 0.000004755 -0.000008364 20 1 -0.000011419 0.000003871 -0.000004568 21 1 -0.000012001 -0.000007596 -0.000003115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000392238 RMS 0.000068951 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 484.9442852211 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-77271/392/Gau-380464.chk" B after Tr= -0.000039 -0.000052 0.000071 Rot= 1.000000 -0.000007 -0.000018 -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) = -626.034855763 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 0.51692449D+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= 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 -- -66.10930 -24.64789 -10.17197 -10.17100 -10.16598 Alpha occ. eigenvalues -- -10.16078 -10.15281 -10.15260 -5.27931 -3.64009 Alpha occ. eigenvalues -- -3.63662 -3.63589 -1.16478 -0.80774 -0.76044 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 0.18173 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 0.30518 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 0.70849 Alpha virt. eigenvalues -- 0.71913 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 -- 0.92257 0.94070 0.95523 0.97472 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 1.25463 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 1.51029 1.52509 Alpha virt. eigenvalues -- 1.57141 1.65108 1.68271 1.69497 1.72961 Alpha virt. eigenvalues -- 1.73771 1.77943 1.80016 1.80570 1.82422 Alpha virt. eigenvalues -- 1.84284 1.86692 1.87275 1.88382 1.89868 Alpha virt. eigenvalues -- 1.91702 1.93581 1.98020 1.99887 2.02073 Alpha virt. eigenvalues -- 2.02890 2.07607 2.09192 2.12012 2.14096 Alpha virt. eigenvalues -- 2.16144 2.18114 2.19679 2.21547 2.22859 Alpha virt. eigenvalues -- 2.23710 2.25746 2.27150 2.28583 2.30666 Alpha virt. eigenvalues -- 2.32583 2.33645 2.35027 2.37582 2.38631 Alpha virt. eigenvalues -- 2.39602 2.42696 2.43719 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 2.81547 2.83489 2.84824 Alpha virt. eigenvalues -- 2.87110 2.90105 2.91242 2.98222 3.03596 Alpha virt. eigenvalues -- 3.12045 3.20659 3.21796 3.23707 3.26761 Alpha virt. eigenvalues -- 3.27647 3.28691 3.29466 3.32944 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 -- 3.55915 3.58768 3.60677 3.60852 3.63623 Alpha virt. eigenvalues -- 3.65333 3.65861 3.69934 3.72958 3.73941 Alpha virt. eigenvalues -- 3.80099 3.81730 3.85879 3.90908 3.93749 Alpha virt. eigenvalues -- 4.18905 4.19706 4.21155 4.23237 4.23795 Alpha virt. eigenvalues -- 4.27805 4.31097 4.39651 4.41617 4.42254 Alpha virt. eigenvalues -- 4.46365 5.97229 6.40388 6.43806 6.49431 Alpha virt. eigenvalues -- 9.10149 9.10295 9.23266 9.27065 9.46459 Alpha virt. eigenvalues -- 11.54715 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 5.761887 0.237967 0.014285 -0.053303 0.042285 -0.024147 2 Si 0.237967 11.529468 0.297963 -0.062856 -0.043026 0.001743 3 C 0.014285 0.297963 5.729309 0.092901 -0.067747 0.012243 4 C -0.053303 -0.062856 0.092901 5.300973 0.125520 -0.032566 5 C 0.042285 -0.043026 -0.067747 0.125520 5.382881 0.398923 6 H -0.024147 0.001743 0.012243 -0.032566 0.398923 0.608614 7 H -0.082078 0.018702 -0.009867 -0.049681 0.464233 -0.040266 8 H -0.008235 0.014284 -0.069846 0.453096 -0.054341 -0.008718 9 H 0.018691 0.003682 -0.018911 0.396597 -0.042654 -0.000700 10 H -0.015322 -0.006627 0.400853 -0.056455 0.020360 -0.000148 11 H 0.000943 -0.034206 0.383667 -0.018260 0.013686 -0.000188 12 F 0.049214 0.290507 0.017343 -0.008261 -0.025275 -0.000068 13 C -0.029958 0.268027 -0.077468 0.070921 -0.016950 -0.001003 14 C 0.043002 -0.112599 -0.003676 0.004051 -0.016857 -0.000152 15 H -0.001436 -0.002860 -0.000621 -0.000455 -0.000471 0.000001 16 H 0.000498 0.007058 0.000728 0.000305 -0.000072 -0.000000 17 H -0.005032 0.000116 -0.002000 -0.000482 0.001956 0.000007 18 H -0.000500 -0.031506 -0.010894 0.001041 0.001514 0.000008 19 H -0.000869 0.001310 0.007492 -0.006305 -0.001784 0.000031 20 H 0.396637 -0.029307 -0.001294 0.014090 -0.015771 -0.001330 21 H 0.373785 -0.010349 -0.014201 0.013231 -0.035242 -0.012314 7 8 9 10 11 12 1 C -0.082078 -0.008235 0.018691 -0.015322 0.000943 0.049214 2 Si 0.018702 0.014284 0.003682 -0.006627 -0.034206 0.290507 3 C -0.009867 -0.069846 -0.018911 0.400853 0.383667 0.017343 4 C -0.049681 0.453096 0.396597 -0.056455 -0.018260 -0.008261 5 C 0.464233 -0.054341 -0.042654 0.020360 0.013686 -0.025275 6 H -0.040266 -0.008718 -0.000700 -0.000148 -0.000188 -0.000068 7 H 0.588010 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 0.604986 -0.011589 -0.000661 -0.000045 10 H 0.000807 0.007608 -0.011589 0.563014 -0.030062 -0.001541 11 H -0.000243 -0.010755 -0.000661 -0.030062 0.575088 0.000668 12 F -0.000659 -0.000153 -0.000045 -0.001541 0.000668 9.252958 13 C 0.000842 -0.001105 -0.001453 -0.001243 0.001465 -0.023490 14 C -0.000692 -0.000116 0.000348 -0.001722 0.002820 -0.020228 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 -0.002599 21 H 0.007518 0.001026 -0.000134 -0.000136 -0.000175 0.000629 13 14 15 16 17 18 1 C -0.029958 0.043002 -0.001436 0.000498 -0.005032 -0.000500 2 Si 0.268027 -0.112599 -0.002860 0.007058 0.000116 -0.031506 3 C -0.077468 -0.003676 -0.000621 0.000728 -0.002000 -0.010894 4 C 0.070921 0.004051 -0.000455 0.000305 -0.000482 0.001041 5 C -0.016950 -0.016857 -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 0.002820 0.000005 -0.000015 0.000015 0.001405 12 F -0.023490 -0.020228 0.003298 -0.000235 -0.000507 -0.003724 13 C 5.538222 0.072570 -0.069357 -0.028747 -0.045776 0.413472 14 C 0.072570 5.339578 0.444993 0.396256 0.415631 -0.026774 15 H -0.069357 0.444993 0.547980 -0.031157 -0.031766 -0.005090 16 H -0.028747 0.396256 -0.031157 0.586909 -0.032750 -0.007442 17 H -0.045776 0.415631 -0.031766 -0.032750 0.577156 0.007489 18 H 0.413472 -0.026774 -0.005090 -0.007442 0.007489 0.572256 19 H 0.377858 -0.039601 0.007424 -0.007826 -0.005890 -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 -0.000869 0.396637 0.373785 2 Si 0.001310 -0.029307 -0.010349 3 C 0.007492 -0.001294 -0.014201 4 C -0.006305 0.014090 0.013231 5 C -0.001784 -0.015771 -0.035242 6 H 0.000031 -0.001330 -0.012314 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 -0.002599 0.000629 13 C 0.377858 -0.004196 0.009783 14 C -0.039601 0.001992 -0.002916 15 H 0.007424 0.000072 0.000086 16 H -0.007826 0.000009 -0.000100 17 H -0.005890 -0.000203 0.000598 18 H -0.035206 -0.000100 -0.000046 19 H 0.579614 0.000100 -0.000067 20 H 0.000100 0.561031 -0.031831 21 H -0.000067 -0.031831 0.578009 Mulliken charges: 1 1 C -0.718313 2 Si 1.662509 3 C -0.680258 4 C -0.184102 5 C -0.131166 6 H 0.100032 7 H 0.111758 8 H 0.104971 9 H 0.100257 10 H 0.132105 11 H 0.114365 12 F -0.530198 13 C -0.452413 14 C -0.495907 15 H 0.139339 16 H 0.116578 17 H 0.121422 18 H 0.124008 19 H 0.120691 20 H 0.121475 21 H 0.122846 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473992 2 Si 1.662509 3 C -0.433788 4 C 0.021126 5 C 0.080624 12 F -0.530198 13 C -0.207714 14 C -0.118568 APT charges: 1 1 C -0.294448 2 Si 1.581186 3 C -0.290892 4 C 0.115092 5 C 0.120631 6 H -0.059697 7 H -0.039939 8 H -0.044816 9 H -0.054400 10 H -0.019860 11 H -0.002996 12 F -0.695613 13 C -0.276959 14 C 0.091157 15 H -0.007642 16 H -0.046763 17 H -0.015173 18 H -0.026032 19 H -0.013830 20 H -0.008585 21 H -0.010421 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313454 2 Si 1.581186 3 C -0.313748 4 C 0.015876 5 C 0.020995 12 F -0.695613 13 C -0.316820 14 C 0.021579 Electronic spatial extent (au): = 1312.7274 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3882 Y= 0.5055 Z= -1.7650 Tot= 1.8766 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2743 YY= -57.9140 ZZ= -60.6563 XY= 0.3466 XZ= -1.9468 YZ= 1.3250 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3406 YY= 0.7009 ZZ= -2.0415 XY= 0.3466 XZ= -1.9468 YZ= 1.3250 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0856 YYY= -6.4503 ZZZ= 4.9856 XYY= 2.1279 XXY= -3.2753 XXZ= 4.4391 XZZ= -1.2339 YZZ= 2.0625 YYZ= 3.0920 XYZ= 2.4050 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.4527 YYYY= -363.2753 ZZZZ= -289.0045 XXXY= -7.4872 XXXZ= 3.8960 YYYX= -6.4945 YYYZ= -8.9077 ZZZX= 2.2161 ZZZY= -3.1442 XXYY= -256.2410 XXZZ= -242.1144 YYZZ= -107.1463 XXYZ= -5.0576 YYXZ= 1.6362 ZZXY= 1.3272 N-N= 4.849442852211D+02 E-N=-2.446237981192D+03 KE= 6.240396128604D+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 -0.000139225 -0.000025857 0.000001751 2 14 -0.000048832 -0.000184516 -0.000093442 3 6 0.000102337 -0.000100860 0.000039039 4 6 0.000197882 0.000070470 0.000153236 5 6 -0.000176963 0.000168861 0.000091849 6 1 -0.000000238 0.000007264 -0.000034314 7 1 -0.000039953 0.000044073 0.000006503 8 1 0.000052388 0.000021156 0.000023826 9 1 0.000016904 0.000005854 -0.000033178 10 1 0.000011116 -0.000031115 -0.000014609 11 1 0.000008007 0.000018195 -0.000017726 12 9 -0.000042533 0.000018240 -0.000045716 13 6 0.000038446 -0.000011080 -0.000041996 14 6 0.000018275 0.000005514 -0.000000662 15 1 -0.000000307 -0.000001016 0.000000331 16 1 0.000003099 0.000004021 0.000001680 17 1 -0.000000314 0.000000271 0.000002291 18 1 0.000005157 0.000000127 0.000000028 19 1 0.000008123 -0.000002925 -0.000005442 20 1 0.000006896 0.000015599 -0.000017936 21 1 -0.000020266 -0.000022274 -0.000015513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000197882 RMS 0.000062380 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 484.9329179520 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-77271/392/Gau-380464.chk" B after Tr= 0.000039 0.000052 -0.000071 Rot= 1.000000 0.000007 0.000018 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) = -626.034855764 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 0.51638254D+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= 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 -10.17198 -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 -- 0.55713 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 -- 0.83211 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 1.08549 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 1.35474 1.36880 Alpha virt. eigenvalues -- 1.38133 1.38588 1.39960 1.43554 1.44072 Alpha virt. eigenvalues -- 1.46135 1.47686 1.48675 1.51042 1.52508 Alpha virt. eigenvalues -- 1.57108 1.65113 1.68314 1.69468 1.72967 Alpha virt. eigenvalues -- 1.73793 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 1.93545 1.98027 1.99881 2.02062 Alpha virt. eigenvalues -- 2.02926 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 2.30719 Alpha virt. eigenvalues -- 2.32578 2.33644 2.34990 2.37579 2.38637 Alpha virt. eigenvalues -- 2.39604 2.42694 2.43680 2.46492 2.47299 Alpha virt. eigenvalues -- 2.51835 2.56461 2.57202 2.60871 2.64467 Alpha virt. eigenvalues -- 2.70416 2.73811 2.75541 2.76763 2.78130 Alpha virt. eigenvalues -- 2.80010 2.80946 2.81537 2.83475 2.84840 Alpha virt. eigenvalues -- 2.87116 2.90135 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 3.36021 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 3.90946 3.93743 Alpha virt. eigenvalues -- 4.18899 4.19720 4.21135 4.23238 4.23798 Alpha virt. eigenvalues -- 4.27805 4.31090 4.39686 4.41649 4.42176 Alpha virt. eigenvalues -- 4.46354 5.97226 6.40393 6.43808 6.49439 Alpha virt. eigenvalues -- 9.10154 9.10298 9.23274 9.27072 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 5.760381 0.239501 0.014039 -0.054119 0.042188 -0.024246 2 Si 0.239501 11.529097 0.297476 -0.063678 -0.042618 0.001733 3 C 0.014039 0.297476 5.729908 0.092687 -0.066212 0.012075 4 C -0.054119 -0.063678 0.092687 5.301236 0.125156 -0.032665 5 C 0.042188 -0.042618 -0.066212 0.125156 5.383465 0.399375 6 H -0.024246 0.001733 0.012075 -0.032665 0.399375 0.608667 7 H -0.081428 0.018543 -0.009766 -0.049392 0.463505 -0.040351 8 H -0.008238 0.014336 -0.070204 0.453700 -0.054753 -0.008820 9 H 0.018859 0.003652 -0.018852 0.396230 -0.042589 -0.000697 10 H -0.015166 -0.006554 0.400767 -0.056113 0.020059 -0.000146 11 H 0.000967 -0.034222 0.383724 -0.018239 0.013516 -0.000183 12 F 0.049274 0.290429 0.017266 -0.008116 -0.025468 -0.000071 13 C -0.030148 0.267955 -0.077337 0.071122 -0.017304 -0.000992 14 C 0.043062 -0.112896 -0.003787 0.004201 -0.016695 -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 -0.010949 0.001026 0.001542 0.000008 19 H -0.000928 0.001369 0.007502 -0.006361 -0.001753 0.000031 20 H 0.396279 -0.029287 -0.001273 0.014213 -0.015555 -0.001307 21 H 0.374215 -0.010648 -0.014386 0.013524 -0.035655 -0.012422 7 8 9 10 11 12 1 C -0.081428 -0.008238 0.018859 -0.015166 0.000967 0.049274 2 Si 0.018543 0.014336 0.003652 -0.006554 -0.034222 0.290429 3 C -0.009766 -0.070204 -0.018852 0.400767 0.383724 0.017266 4 C -0.049392 0.453700 0.396230 -0.056113 -0.018239 -0.008116 5 C 0.463505 -0.054753 -0.042589 0.020059 0.013516 -0.025468 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 0.604642 -0.040286 0.007619 -0.010856 -0.000155 9 H -0.007785 -0.040286 0.604913 -0.011491 -0.000677 -0.000046 10 H 0.000820 0.007619 -0.011491 0.563071 -0.030116 -0.001553 11 H -0.000248 -0.010856 -0.000677 -0.030116 0.575153 0.000670 12 F -0.000643 -0.000155 -0.000046 -0.001553 0.000670 9.253446 13 C 0.000837 -0.001151 -0.001453 -0.001276 0.001470 -0.023513 14 C -0.000693 -0.000127 0.000348 -0.001707 0.002826 -0.020146 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 0.043062 -0.001456 0.000500 -0.005011 -0.000494 2 Si 0.267955 -0.112896 -0.002843 0.007071 0.000111 -0.031353 3 C -0.077337 -0.003787 -0.000621 0.000729 -0.002003 -0.010949 4 C 0.071122 0.004201 -0.000461 0.000308 -0.000496 0.001026 5 C -0.017304 -0.016695 -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 0.001470 0.002826 0.000005 -0.000015 0.000015 0.001412 12 F -0.023513 -0.020146 0.003297 -0.000234 -0.000509 -0.003721 13 C 5.537583 0.073008 -0.069297 -0.028797 -0.045804 0.413340 14 C 0.073008 5.339272 0.444928 0.396300 0.415647 -0.026762 15 H -0.069297 0.444928 0.547965 -0.031153 -0.031756 -0.005100 16 H -0.028797 0.396300 -0.031153 0.586895 -0.032753 -0.007435 17 H -0.045804 0.415647 -0.031756 -0.032753 0.577125 0.007488 18 H 0.413340 -0.026762 -0.005100 -0.007435 0.007488 0.572241 19 H 0.377942 -0.039665 0.007423 -0.007823 -0.005877 -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 0.396279 0.374215 2 Si 0.001369 -0.029287 -0.010648 3 C 0.007502 -0.001273 -0.014386 4 C -0.006361 0.014213 0.013524 5 C -0.001753 -0.015555 -0.035655 6 H 0.000031 -0.001307 -0.012422 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 0.377942 -0.004151 0.009861 14 C -0.039665 0.001951 -0.002913 15 H 0.007423 0.000073 0.000086 16 H -0.007823 0.000009 -0.000100 17 H -0.005877 -0.000203 0.000589 18 H -0.035221 -0.000100 -0.000047 19 H 0.579639 0.000100 -0.000066 20 H 0.000100 0.561082 -0.031799 21 H -0.000066 -0.031799 0.577955 Mulliken charges: 1 1 C -0.718032 2 Si 1.662825 3 C -0.680782 4 C -0.183764 5 C -0.131630 6 H 0.100156 7 H 0.111519 8 H 0.105223 9 H 0.100167 10 H 0.131822 11 H 0.114534 12 F -0.530601 13 C -0.451895 14 C -0.496003 15 H 0.139358 16 H 0.116576 17 H 0.121444 18 H 0.124034 19 H 0.120656 20 H 0.121278 21 H 0.123118 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473637 2 Si 1.662825 3 C -0.434427 4 C 0.021626 5 C 0.080045 12 F -0.530601 13 C -0.207205 14 C -0.118626 APT charges: 1 1 C -0.293897 2 Si 1.581134 3 C -0.291482 4 C 0.115439 5 C 0.120297 6 H -0.059529 7 H -0.039913 8 H -0.044889 9 H -0.054567 10 H -0.019691 11 H -0.002835 12 F -0.695687 13 C -0.276668 14 C 0.091119 15 H -0.007632 16 H -0.046741 17 H -0.015167 18 H -0.026103 19 H -0.013844 20 H -0.008741 21 H -0.010603 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313240 2 Si 1.581134 3 C -0.314008 4 C 0.015983 5 C 0.020855 12 F -0.695687 13 C -0.316615 14 C 0.021578 Electronic spatial extent (au): = 1312.7789 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3872 Y= 0.5031 Z= -1.7688 Tot= 1.8793 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2738 YY= -57.9113 ZZ= -60.6565 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= 6.0927 YYY= -6.4847 ZZZ= 5.0001 XYY= 2.1129 XXY= -3.2658 XXZ= 4.4455 XZZ= -1.2352 YZZ= 2.0530 YYZ= 3.0990 XYZ= 2.4057 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.4033 YYYY= -363.5035 ZZZZ= -288.9497 XXXY= -7.3081 XXXZ= 4.0353 YYYX= -6.2544 YYYZ= -8.9264 ZZZX= 2.3228 ZZZY= -3.1444 XXYY= -256.2408 XXZZ= -242.0798 YYZZ= -107.1652 XXYZ= -5.0567 YYXZ= 1.7047 ZZXY= 1.3891 N-N= 4.849329179520D+02 E-N=-2.446214996766D+03 KE= 6.240392365510D+02 Exact polarizability: 108.076 0.769 88.516 -0.640 2.807 80.899 Approx polarizability: 132.849 -0.458 124.784 -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 0.000139503 0.000026851 -0.000000708 2 14 0.000050083 0.000183822 0.000093239 3 6 -0.000102014 0.000098678 -0.000041582 4 6 -0.000200366 -0.000071604 -0.000154440 5 6 0.000172915 -0.000167253 -0.000091083 6 1 0.000001787 -0.000011411 0.000036340 7 1 0.000040579 -0.000045070 -0.000009720 8 1 -0.000052341 -0.000021595 -0.000022056 9 1 -0.000013726 -0.000005525 0.000031537 10 1 -0.000010182 0.000030605 0.000012385 11 1 -0.000007447 -0.000016983 0.000017847 12 9 0.000042457 -0.000019071 0.000045360 13 6 -0.000039003 0.000011748 0.000042436 14 6 -0.000018315 -0.000003901 0.000001908 15 1 -0.000000005 0.000001679 0.000000382 16 1 -0.000002709 -0.000002052 -0.000001111 17 1 -0.000000153 0.000000503 -0.000000980 18 1 -0.000004574 0.000001391 -0.000000517 19 1 -0.000007658 0.000004429 0.000005306 20 1 -0.000008114 -0.000017090 0.000017961 21 1 0.000019282 0.000021848 0.000017494 ------------------------------------------------------------------- Cartesian Forces: Max 0.000200366 RMS 0.000062278 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 484.8202600247 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-77271/392/Gau-380464.chk" B after Tr= 0.000014 0.000023 -0.000032 Rot= 1.000000 -0.000039 0.000006 -0.000010 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) = -626.034855072 A.U. after 7 cycles NFock= 7 Conv=0.40D-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 0.51818850D+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= 7.11D-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 -0.76033 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 0.20794 Alpha virt. eigenvalues -- 0.21158 0.22836 0.22941 0.24344 0.24933 Alpha virt. eigenvalues -- 0.25707 0.26254 0.26755 0.28080 0.29524 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 -- 0.92201 0.94059 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 1.15515 1.18221 1.18937 Alpha virt. eigenvalues -- 1.23302 1.23883 1.25421 1.27050 1.28441 Alpha virt. eigenvalues -- 1.29344 1.31071 1.32927 1.35452 1.36855 Alpha virt. eigenvalues -- 1.38137 1.38554 1.39951 1.43542 1.44093 Alpha virt. eigenvalues -- 1.46122 1.47695 1.48658 1.51035 1.52499 Alpha virt. eigenvalues -- 1.57091 1.65107 1.68268 1.69449 1.72981 Alpha virt. eigenvalues -- 1.73798 1.77952 1.80006 1.80525 1.82448 Alpha virt. eigenvalues -- 1.84272 1.86698 1.87267 1.88363 1.89857 Alpha virt. eigenvalues -- 1.91689 1.93556 1.97972 1.99876 2.01986 Alpha virt. eigenvalues -- 2.02883 2.07578 2.09185 2.11990 2.14049 Alpha virt. eigenvalues -- 2.16137 2.18070 2.19688 2.21524 2.22836 Alpha virt. eigenvalues -- 2.23667 2.25719 2.27163 2.28547 2.30695 Alpha virt. eigenvalues -- 2.32572 2.33651 2.35003 2.37580 2.38631 Alpha virt. eigenvalues -- 2.39589 2.42659 2.43697 2.46505 2.47294 Alpha virt. eigenvalues -- 2.51794 2.56369 2.57182 2.60862 2.64470 Alpha virt. eigenvalues -- 2.70417 2.73767 2.75541 2.76758 2.78105 Alpha virt. eigenvalues -- 2.80001 2.80939 2.81551 2.83446 2.84817 Alpha virt. eigenvalues -- 2.87076 2.90088 2.91202 2.98208 3.03546 Alpha virt. eigenvalues -- 3.11983 3.20589 3.21741 3.23692 3.26754 Alpha virt. eigenvalues -- 3.27579 3.28650 3.29437 3.32871 3.35933 Alpha virt. eigenvalues -- 3.40571 3.41878 3.44025 3.44704 3.47364 Alpha virt. eigenvalues -- 3.49548 3.51060 3.52565 3.54710 3.55464 Alpha virt. eigenvalues -- 3.55891 3.58743 3.60655 3.60831 3.63568 Alpha virt. eigenvalues -- 3.65327 3.65842 3.69897 3.72932 3.73922 Alpha virt. eigenvalues -- 3.80018 3.81744 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 6.49425 Alpha virt. eigenvalues -- 9.10138 9.10282 9.23239 9.27025 9.46422 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 5.762077 0.238125 0.015553 -0.054344 0.041475 -0.024183 2 Si 0.238125 11.530329 0.297821 -0.063156 -0.042689 0.001796 3 C 0.015553 0.297821 5.727933 0.093221 -0.067566 0.012102 4 C -0.054344 -0.063156 0.093221 5.300824 0.125550 -0.032595 5 C 0.041475 -0.042689 -0.067566 0.125550 5.383427 0.399101 6 H -0.024183 0.001796 0.012102 -0.032595 0.399101 0.608570 7 H -0.081890 0.018674 -0.009935 -0.049548 0.464051 -0.040282 8 H -0.008372 0.014339 -0.070071 0.453568 -0.054566 -0.008737 9 H 0.018687 0.003727 -0.018914 0.396392 -0.042550 -0.000713 10 H -0.015256 -0.006578 0.400730 -0.055934 0.020078 -0.000147 11 H 0.000890 -0.034239 0.383677 -0.018214 0.013629 -0.000186 12 F 0.049448 0.290341 0.017403 -0.008326 -0.025465 -0.000069 13 C -0.029948 0.267664 -0.076869 0.070835 -0.017191 -0.000998 14 C 0.042995 -0.112467 -0.003672 0.004092 -0.016752 -0.000152 15 H -0.001448 -0.002855 -0.000624 -0.000456 -0.000464 0.000001 16 H 0.000499 0.007071 0.000725 0.000305 -0.000077 -0.000000 17 H -0.005051 0.000122 -0.002007 -0.000482 0.001976 0.000007 18 H -0.000517 -0.031342 -0.010895 0.001033 0.001540 0.000008 19 H -0.000893 0.001338 0.007436 -0.006300 -0.001771 0.000031 20 H 0.396376 -0.029195 -0.001344 0.014147 -0.015624 -0.001316 21 H 0.374167 -0.010489 -0.014269 0.013304 -0.035355 -0.012323 7 8 9 10 11 12 1 C -0.081890 -0.008372 0.018687 -0.015256 0.000890 0.049448 2 Si 0.018674 0.014339 0.003727 -0.006578 -0.034239 0.290341 3 C -0.009935 -0.070071 -0.018914 0.400730 0.383677 0.017403 4 C -0.049548 0.453568 0.396392 -0.055934 -0.018214 -0.008326 5 C 0.464051 -0.054566 -0.042550 0.020078 0.013629 -0.025465 6 H -0.040282 -0.008737 -0.000713 -0.000147 -0.000186 -0.000069 7 H 0.588002 0.007974 -0.007817 0.000822 -0.000246 -0.000656 8 H 0.007974 0.604610 -0.040308 0.007605 -0.010865 -0.000155 9 H -0.007817 -0.040308 0.604894 -0.011517 -0.000656 -0.000045 10 H 0.000822 0.007605 -0.011517 0.563093 -0.030125 -0.001542 11 H -0.000246 -0.010865 -0.000656 -0.030125 0.575130 0.000669 12 F -0.000656 -0.000155 -0.000045 -0.001542 0.000669 9.252906 13 C 0.000838 -0.001124 -0.001450 -0.001236 0.001487 -0.023455 14 C -0.000691 -0.000122 0.000347 -0.001700 0.002820 -0.020175 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 -0.029948 0.042995 -0.001448 0.000499 -0.005051 -0.000517 2 Si 0.267664 -0.112467 -0.002855 0.007071 0.000122 -0.031342 3 C -0.076869 -0.003672 -0.000624 0.000725 -0.002007 -0.010895 4 C 0.070835 0.004092 -0.000456 0.000305 -0.000482 0.001033 5 C -0.017191 -0.016752 -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 0.001487 0.002820 0.000005 -0.000015 0.000015 0.001405 12 F -0.023455 -0.020175 0.003296 -0.000233 -0.000507 -0.003699 13 C 5.536290 0.073581 -0.069295 -0.028812 -0.045739 0.413528 14 C 0.073581 5.338397 0.444927 0.396315 0.415591 -0.026909 15 H -0.069295 0.444927 0.547981 -0.031148 -0.031768 -0.005085 16 H -0.028812 0.396315 -0.031148 0.586856 -0.032743 -0.007419 17 H -0.045739 0.415591 -0.031768 -0.032743 0.577152 0.007484 18 H 0.413528 -0.026909 -0.005085 -0.007419 0.007484 0.572234 19 H 0.378056 -0.039679 0.007421 -0.007802 -0.005892 -0.035238 20 H -0.004181 0.001974 0.000072 0.000009 -0.000202 -0.000099 21 H 0.009783 -0.002901 0.000087 -0.000100 0.000594 -0.000046 19 20 21 1 C -0.000893 0.396376 0.374167 2 Si 0.001338 -0.029195 -0.010489 3 C 0.007436 -0.001344 -0.014269 4 C -0.006300 0.014147 0.013304 5 C -0.001771 -0.015624 -0.035355 6 H 0.000031 -0.001316 -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 0.378056 -0.004181 0.009783 14 C -0.039679 0.001974 -0.002901 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 -0.035238 -0.000099 -0.000046 19 H 0.579655 0.000099 -0.000066 20 H 0.000099 0.561031 -0.031844 21 H -0.000066 -0.031844 0.577879 Mulliken charges: 1 1 C -0.718389 2 Si 1.661663 3 C -0.680435 4 C -0.183917 5 C -0.130756 6 H 0.100084 7 H 0.111672 8 H 0.105101 9 H 0.100214 10 H 0.131743 11 H 0.114556 12 F -0.530130 13 C -0.451764 14 C -0.495821 15 H 0.139339 16 H 0.116567 17 H 0.121431 18 H 0.123929 19 H 0.120585 20 H 0.121463 21 H 0.122865 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.474060 2 Si 1.661663 3 C -0.434137 4 C 0.021398 5 C 0.081000 12 F -0.530130 13 C -0.207250 14 C -0.118483 APT charges: 1 1 C -0.293690 2 Si 1.580656 3 C -0.290873 4 C 0.115130 5 C 0.120298 6 H -0.059627 7 H -0.039913 8 H -0.044851 9 H -0.054456 10 H -0.019750 11 H -0.003003 12 F -0.695721 13 C -0.276123 14 C 0.090852 15 H -0.007635 16 H -0.046745 17 H -0.015162 18 H -0.026182 19 H -0.013957 20 H -0.008758 21 H -0.010488 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.312936 2 Si 1.580656 3 C -0.313626 4 C 0.015822 5 C 0.020757 12 F -0.695721 13 C -0.316262 14 C 0.021310 Electronic spatial extent (au): = 1313.2515 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3904 Y= 0.5056 Z= -1.7666 Tot= 1.8785 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2763 YY= -57.9162 ZZ= -60.6610 XY= 0.3461 XZ= -1.9460 YZ= 1.3257 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3415 YY= 0.7017 ZZ= -2.0432 XY= 0.3461 XZ= -1.9460 YZ= 1.3257 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0729 YYY= -6.4668 ZZZ= 4.9976 XYY= 2.1108 XXY= -3.2706 XXZ= 4.4391 XZZ= -1.2369 YZZ= 2.0597 YYZ= 3.0979 XYZ= 2.4058 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.6314 YYYY= -363.6624 ZZZZ= -289.1113 XXXY= -7.4086 XXXZ= 3.9970 YYYX= -6.3844 YYYZ= -8.9579 ZZZX= 2.3022 ZZZY= -3.1434 XXYY= -256.3311 XXZZ= -242.1871 YYZZ= -107.2295 XXYZ= -5.0677 YYXZ= 1.6641 ZZXY= 1.3536 N-N= 4.848202600247D+02 E-N=-2.445982729670D+03 KE= 6.240337786181D+02 Exact polarizability: 108.136 0.776 88.547 -0.640 2.810 80.923 Approx polarizability: 132.934 -0.454 124.834 -0.218 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 0.000061033 -0.000411606 0.000079893 2 14 0.000135863 0.000002875 -0.000151192 3 6 0.000212942 0.000232713 -0.000065283 4 6 0.000017503 0.000036993 -0.000004876 5 6 -0.000023788 -0.000008628 0.000041312 6 1 0.000028399 0.000013752 -0.000017366 7 1 -0.000030482 0.000014445 -0.000002110 8 1 -0.000017545 0.000008797 -0.000001539 9 1 0.000010951 -0.000018035 0.000011362 10 1 0.000033062 0.000064776 0.000034517 11 1 -0.000013509 -0.000026367 0.000026192 12 9 -0.000059462 0.000118271 -0.000197404 13 6 -0.000228942 0.000112885 0.000253789 14 6 -0.000095348 -0.000045996 0.000003344 15 1 0.000006928 -0.000002807 -0.000004146 16 1 -0.000021984 -0.000023051 -0.000015300 17 1 0.000009882 0.000001656 -0.000001110 18 1 -0.000029536 0.000005950 0.000031541 19 1 -0.000023440 -0.000003808 0.000019306 20 1 0.000023309 -0.000002015 -0.000022210 21 1 0.000004163 -0.000070799 -0.000018720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000411606 RMS 0.000093271 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 485.0570439747 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-77271/392/Gau-380464.chk" B after Tr= -0.000014 -0.000023 0.000032 Rot= 1.000000 0.000039 -0.000006 0.000010 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) = -626.034855043 A.U. after 7 cycles NFock= 7 Conv=0.40D-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 0.51514668D+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= 3.55D-15 Solved reduced A of dimension 361 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 -- -66.10900 -24.64783 -10.17195 -10.17097 -10.16599 Alpha occ. eigenvalues -- -10.16071 -10.15265 -10.15251 -5.27908 -3.63987 Alpha occ. eigenvalues -- -3.63639 -3.63566 -1.16481 -0.80778 -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 -0.43050 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 0.10348 0.10762 0.11366 0.11572 Alpha virt. eigenvalues -- 0.11926 0.12476 0.12825 0.13474 0.14440 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 0.37671 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 -- 0.66362 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 0.85865 0.86605 0.88268 0.89262 Alpha virt. eigenvalues -- 0.92282 0.94085 0.95525 0.97481 0.98432 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 1.32967 1.35500 1.36897 Alpha virt. eigenvalues -- 1.38140 1.38597 1.39963 1.43570 1.44073 Alpha virt. eigenvalues -- 1.46144 1.47674 1.48696 1.51035 1.52518 Alpha virt. eigenvalues -- 1.57159 1.65113 1.68316 1.69516 1.72945 Alpha virt. eigenvalues -- 1.73767 1.77953 1.80042 1.80553 1.82409 Alpha virt. eigenvalues -- 1.84311 1.86684 1.87283 1.88380 1.89896 Alpha virt. eigenvalues -- 1.91674 1.93569 1.98076 1.99892 2.02148 Alpha virt. eigenvalues -- 2.02935 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 2.25784 2.27131 2.28610 2.30690 Alpha virt. eigenvalues -- 2.32588 2.33637 2.35015 2.37580 2.38636 Alpha virt. eigenvalues -- 2.39617 2.42732 2.43702 2.46510 2.47304 Alpha virt. eigenvalues -- 2.51827 2.56458 2.57208 2.60937 2.64467 Alpha virt. eigenvalues -- 2.70410 2.73822 2.75549 2.76795 2.78110 Alpha virt. eigenvalues -- 2.80023 2.80954 2.81533 2.83518 2.84847 Alpha virt. eigenvalues -- 2.87149 2.90153 2.91218 2.98242 3.03655 Alpha virt. eigenvalues -- 3.12078 3.20702 3.21873 3.23721 3.26806 Alpha virt. eigenvalues -- 3.27691 3.28692 3.29480 3.32958 3.36010 Alpha virt. eigenvalues -- 3.40613 3.41890 3.44013 3.44756 3.47457 Alpha virt. eigenvalues -- 3.49584 3.51097 3.52639 3.54730 3.55494 Alpha virt. eigenvalues -- 3.55940 3.58809 3.60703 3.60876 3.63638 Alpha virt. eigenvalues -- 3.65369 3.65884 3.69943 3.72962 3.73991 Alpha virt. eigenvalues -- 3.80153 3.81721 3.85905 3.90942 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 4.42256 Alpha virt. eigenvalues -- 4.46389 5.97332 6.40396 6.43815 6.49445 Alpha virt. eigenvalues -- 9.10165 9.10311 9.23301 9.27113 9.46510 Alpha virt. eigenvalues -- 11.54743 11.66619 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 5.760181 0.239346 0.012758 -0.053082 0.043017 -0.024211 2 Si 0.239346 11.528245 0.297614 -0.063375 -0.042958 0.001680 3 C 0.012758 0.297614 5.731281 0.092377 -0.066388 0.012214 4 C -0.053082 -0.063375 0.092377 5.301362 0.125141 -0.032635 5 C 0.043017 -0.042958 -0.066388 0.125141 5.382885 0.399198 6 H -0.024211 0.001680 0.012214 -0.032635 0.399198 0.608710 7 H -0.081615 0.018571 -0.009698 -0.049525 0.463686 -0.040336 8 H -0.008099 0.014281 -0.069978 0.453227 -0.054529 -0.008801 9 H 0.018861 0.003607 -0.018849 0.396437 -0.042692 -0.000684 10 H -0.015230 -0.006603 0.400890 -0.056635 0.020341 -0.000147 11 H 0.001021 -0.034189 0.383714 -0.018285 0.013572 -0.000185 12 F 0.049036 0.290597 0.017203 -0.008051 -0.025275 -0.000071 13 C -0.030162 0.268320 -0.077938 0.071209 -0.017064 -0.000997 14 C 0.043068 -0.113027 -0.003792 0.004159 -0.016798 -0.000151 15 H -0.001443 -0.002848 -0.000618 -0.000460 -0.000471 0.000001 16 H 0.000499 0.007058 0.000732 0.000309 -0.000075 -0.000000 17 H -0.004992 0.000104 -0.001996 -0.000496 0.001949 0.000007 18 H -0.000476 -0.031517 -0.010947 0.001034 0.001516 0.000008 19 H -0.000903 0.001341 0.007558 -0.006365 -0.001766 0.000031 20 H 0.396542 -0.029399 -0.001223 0.014156 -0.015702 -0.001321 21 H 0.373830 -0.010507 -0.014317 0.013450 -0.035541 -0.012413 7 8 9 10 11 12 1 C -0.081615 -0.008099 0.018861 -0.015230 0.001021 0.049036 2 Si 0.018571 0.014281 0.003607 -0.006603 -0.034189 0.290597 3 C -0.009698 -0.069978 -0.018849 0.400890 0.383714 0.017203 4 C -0.049525 0.453227 0.396437 -0.056635 -0.018285 -0.008051 5 C 0.463686 -0.054529 -0.042692 0.020341 0.013572 -0.025275 6 H -0.040336 -0.008801 -0.000684 -0.000147 -0.000185 -0.000071 7 H 0.588026 0.007958 -0.007850 0.000806 -0.000246 -0.000647 8 H 0.007958 0.604633 -0.040355 0.007623 -0.010746 -0.000154 9 H -0.007850 -0.040355 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 -0.010746 -0.000682 -0.030052 0.575111 0.000670 12 F -0.000647 -0.000154 -0.000045 -0.001552 0.000670 9.253499 13 C 0.000841 -0.001132 -0.001457 -0.001283 0.001448 -0.023549 14 C -0.000694 -0.000122 0.000349 -0.001729 0.002826 -0.020199 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 -0.008412 -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 -0.030162 0.043068 -0.001443 0.000499 -0.004992 -0.000476 2 Si 0.268320 -0.113027 -0.002848 0.007058 0.000104 -0.031517 3 C -0.077938 -0.003792 -0.000618 0.000732 -0.001996 -0.010947 4 C 0.071209 0.004159 -0.000460 0.000309 -0.000496 0.001034 5 C -0.017064 -0.016798 -0.000471 -0.000075 0.001949 0.001516 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 0.001448 0.002826 0.000005 -0.000015 0.000015 0.001412 12 F -0.023549 -0.020199 0.003298 -0.000235 -0.000509 -0.003746 13 C 5.539522 0.071999 -0.069358 -0.028732 -0.045842 0.413284 14 C 0.071999 5.340450 0.444994 0.396242 0.415687 -0.026626 15 H -0.069358 0.444994 0.547964 -0.031162 -0.031754 -0.005104 16 H -0.028732 0.396242 -0.031162 0.586948 -0.032760 -0.007457 17 H -0.045842 0.415687 -0.031754 -0.032760 0.577129 0.007493 18 H 0.413284 -0.026626 -0.005104 -0.007457 0.007493 0.572262 19 H 0.377743 -0.039586 0.007426 -0.007847 -0.005875 -0.035189 20 H -0.004166 0.001969 0.000073 0.000009 -0.000204 -0.000101 21 H 0.009861 -0.002929 0.000086 -0.000101 0.000593 -0.000046 19 20 21 1 C -0.000903 0.396542 0.373830 2 Si 0.001341 -0.029399 -0.010507 3 C 0.007558 -0.001223 -0.014317 4 C -0.006365 0.014156 0.013450 5 C -0.001766 -0.015702 -0.035541 6 H 0.000031 -0.001321 -0.012413 7 H 0.000000 -0.008412 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 0.377743 -0.004166 0.009861 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 -0.035189 -0.000101 -0.000046 19 H 0.579597 0.000101 -0.000068 20 H 0.000101 0.561081 -0.031786 21 H -0.000068 -0.031786 0.578084 Mulliken charges: 1 1 C -0.717943 2 Si 1.663659 3 C -0.680596 4 C -0.183951 5 C -0.132044 6 H 0.100103 7 H 0.111604 8 H 0.105092 9 H 0.100210 10 H 0.132184 11 H 0.114344 12 F -0.530669 13 C -0.452548 14 C -0.496090 15 H 0.139359 16 H 0.116586 17 H 0.121435 18 H 0.124114 19 H 0.120763 20 H 0.121290 21 H 0.123099 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473554 2 Si 1.663659 3 C -0.434067 4 C 0.021350 5 C 0.079663 12 F -0.530669 13 C -0.207671 14 C -0.118711 APT charges: 1 1 C -0.294654 2 Si 1.581663 3 C -0.291500 4 C 0.115398 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 -0.002829 12 F -0.695579 13 C -0.277503 14 C 0.091424 15 H -0.007639 16 H -0.046759 17 H -0.015178 18 H -0.025953 19 H -0.013717 20 H -0.008567 21 H -0.010536 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313757 2 Si 1.581663 3 C -0.314130 4 C 0.016037 5 C 0.021092 12 F -0.695579 13 C -0.317174 14 C 0.021848 Electronic spatial extent (au): = 1312.2547 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3851 Y= 0.5030 Z= -1.7672 Tot= 1.8773 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2717 YY= -57.9091 ZZ= -60.6518 XY= 0.3438 XZ= -1.9455 YZ= 1.3232 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3392 YY= 0.7018 ZZ= -2.0410 XY= 0.3438 XZ= -1.9455 YZ= 1.3232 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1051 YYY= -6.4681 ZZZ= 4.9880 XYY= 2.1299 XXY= -3.2705 XXZ= 4.4455 XZZ= -1.2322 YZZ= 2.0558 YYZ= 3.0930 XYZ= 2.4049 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.2231 YYYY= -363.1162 ZZZZ= -288.8430 XXXY= -7.3866 XXXZ= 3.9346 YYYX= -6.3645 YYYZ= -8.8762 ZZZX= 2.2366 ZZZY= -3.1452 XXYY= -256.1503 XXZZ= -242.0074 YYZZ= -107.0821 XXYZ= -5.0467 YYXZ= 1.6769 ZZXY= 1.3627 N-N= 4.850570439747D+02 E-N=-2.446470471898D+03 KE= 6.240450922182D+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 0.455 122.068 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 -0.000062584 0.000413642 -0.000078293 2 14 -0.000135819 -0.000004586 0.000152315 3 6 -0.000213610 -0.000236018 0.000062036 4 6 -0.000017273 -0.000037737 0.000004991 5 6 0.000021952 0.000008999 -0.000040977 6 1 -0.000027962 -0.000016162 0.000018531 7 1 0.000030653 -0.000015769 0.000000679 8 1 0.000017852 -0.000008626 0.000000901 9 1 -0.000010451 0.000017098 -0.000012510 10 1 -0.000031545 -0.000064339 -0.000037932 11 1 0.000013764 0.000028287 -0.000024601 12 9 0.000059652 -0.000119412 0.000197600 13 6 0.000230954 -0.000111936 -0.000254868 14 6 0.000095792 0.000047582 -0.000002402 15 1 -0.000007289 0.000003445 0.000004639 16 1 0.000021826 0.000025104 0.000016286 17 1 -0.000010269 -0.000001186 0.000002330 18 1 0.000030113 -0.000004347 -0.000031995 19 1 0.000023940 0.000005244 -0.000019322 20 1 -0.000024427 0.000000540 0.000021983 21 1 -0.000005268 0.000070176 0.000020611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000413642 RMS 0.000093755 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 484.9248584120 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-77271/392/Gau-380464.chk" B after Tr= 0.000050 -0.000076 -0.000029 Rot= 1.000000 0.000023 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) = -626.034854535 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 0.51629626D+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 1.18D-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 1.70D-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= 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 -- -66.10934 -24.64789 -10.17198 -10.17103 -10.16598 Alpha occ. eigenvalues -- -10.16087 -10.15280 -10.15260 -5.27934 -3.64013 Alpha occ. eigenvalues -- -3.63665 -3.63593 -1.16479 -0.80776 -0.76036 Alpha occ. eigenvalues -- -0.71206 -0.65210 -0.62022 -0.57009 -0.51461 Alpha occ. eigenvalues -- -0.47211 -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 -- 0.09910 0.10345 0.10761 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 -- 0.17202 0.18170 0.20083 0.20550 0.20806 Alpha virt. eigenvalues -- 0.21158 0.22850 0.22938 0.24343 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 0.33460 Alpha virt. eigenvalues -- 0.33980 0.35529 0.36188 0.36935 0.37664 Alpha virt. eigenvalues -- 0.39797 0.41168 0.42058 0.42233 0.43503 Alpha virt. eigenvalues -- 0.44423 0.46188 0.46707 0.47210 0.48899 Alpha virt. eigenvalues -- 0.51204 0.51353 0.52137 0.54714 0.55191 Alpha virt. eigenvalues -- 0.55717 0.57291 0.58158 0.60249 0.60980 Alpha virt. eigenvalues -- 0.62162 0.63014 0.63680 0.63863 0.65082 Alpha virt. eigenvalues -- 0.66352 0.67079 0.67313 0.70543 0.70846 Alpha virt. eigenvalues -- 0.71900 0.72297 0.73396 0.74231 0.75111 Alpha virt. eigenvalues -- 0.75461 0.76403 0.77419 0.80261 0.80920 Alpha virt. eigenvalues -- 0.83202 0.85819 0.86589 0.88257 0.89281 Alpha virt. eigenvalues -- 0.92231 0.94104 0.95550 0.97455 0.98398 Alpha virt. eigenvalues -- 1.04002 1.05342 1.06655 1.08582 1.09019 Alpha virt. eigenvalues -- 1.13145 1.14724 1.15510 1.18215 1.18954 Alpha virt. eigenvalues -- 1.23300 1.23887 1.25440 1.27065 1.28442 Alpha virt. eigenvalues -- 1.29358 1.31073 1.32930 1.35468 1.36856 Alpha virt. eigenvalues -- 1.38141 1.38577 1.39967 1.43565 1.44068 Alpha virt. eigenvalues -- 1.46140 1.47678 1.48661 1.51039 1.52518 Alpha virt. eigenvalues -- 1.57101 1.65121 1.68304 1.69476 1.72947 Alpha virt. eigenvalues -- 1.73795 1.77953 1.80065 1.80504 1.82423 Alpha virt. eigenvalues -- 1.84309 1.86699 1.87261 1.88384 1.89874 Alpha virt. eigenvalues -- 1.91654 1.93563 1.98054 1.99868 2.02049 Alpha virt. eigenvalues -- 2.02907 2.07620 2.09220 2.11969 2.14075 Alpha virt. eigenvalues -- 2.16143 2.18157 2.19673 2.21545 2.22849 Alpha virt. eigenvalues -- 2.23695 2.25771 2.27144 2.28579 2.30697 Alpha virt. eigenvalues -- 2.32575 2.33656 2.34999 2.37577 2.38619 Alpha virt. eigenvalues -- 2.39599 2.42709 2.43677 2.46470 2.47329 Alpha virt. eigenvalues -- 2.51792 2.56426 2.57199 2.60936 2.64472 Alpha virt. eigenvalues -- 2.70426 2.73807 2.75548 2.76776 2.78104 Alpha virt. eigenvalues -- 2.80020 2.80928 2.81542 2.83468 2.84846 Alpha virt. eigenvalues -- 2.87105 2.90122 2.91188 2.98215 3.03609 Alpha virt. eigenvalues -- 3.12005 3.20640 3.21828 3.23704 3.26780 Alpha virt. eigenvalues -- 3.27621 3.28650 3.29450 3.32907 3.35991 Alpha virt. eigenvalues -- 3.40547 3.41937 3.43964 3.44726 3.47411 Alpha virt. eigenvalues -- 3.49540 3.51091 3.52606 3.54703 3.55459 Alpha virt. eigenvalues -- 3.55917 3.58774 3.60677 3.60862 3.63606 Alpha virt. eigenvalues -- 3.65345 3.65857 3.69899 3.72929 3.73969 Alpha virt. eigenvalues -- 3.80074 3.81692 3.85869 3.90904 3.93735 Alpha virt. eigenvalues -- 4.18903 4.19704 4.21156 4.23213 4.23818 Alpha virt. eigenvalues -- 4.27788 4.31089 4.39657 4.41596 4.42216 Alpha virt. eigenvalues -- 4.46364 5.97225 6.40390 6.43800 6.49435 Alpha virt. eigenvalues -- 9.10149 9.10293 9.23269 9.27058 9.46457 Alpha virt. eigenvalues -- 11.54713 11.66554 11.74048 23.85183 23.89518 Alpha virt. eigenvalues -- 23.96528 23.99468 24.01475 24.04333 66.89342 Alpha virt. eigenvalues -- 141.47450 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.761219 0.239016 0.013838 -0.053244 0.042137 -0.024243 2 Si 0.239016 11.529117 0.298131 -0.063235 -0.042967 0.001707 3 C 0.013838 0.298131 5.728966 0.092347 -0.066476 0.012152 4 C -0.053244 -0.063235 0.092347 5.301862 0.124646 -0.032605 5 C 0.042137 -0.042967 -0.066476 0.124646 5.383813 0.399191 6 H -0.024243 0.001707 0.012152 -0.032605 0.399191 0.608734 7 H -0.081704 0.018614 -0.009765 -0.049526 0.463774 -0.040319 8 H -0.008205 0.014320 -0.069929 0.453297 -0.054539 -0.008786 9 H 0.018831 0.003642 -0.018857 0.396419 -0.042653 -0.000698 10 H -0.015130 -0.006665 0.400970 -0.056305 0.020110 -0.000148 11 H 0.000957 -0.034218 0.383784 -0.018334 0.013609 -0.000186 12 F 0.049171 0.290621 0.017134 -0.008072 -0.025422 -0.000071 13 C -0.029932 0.267295 -0.077560 0.071214 -0.017310 -0.000999 14 C 0.043217 -0.112743 -0.003759 0.004220 -0.016870 -0.000149 15 H -0.001468 -0.002845 -0.000623 -0.000458 -0.000465 0.000001 16 H 0.000500 0.007082 0.000724 0.000306 -0.000076 -0.000000 17 H -0.005002 0.000137 -0.001987 -0.000495 0.001959 0.000007 18 H -0.000545 -0.031485 -0.010935 0.001041 0.001539 0.000008 19 H -0.000933 0.001496 0.007507 -0.006360 -0.001711 0.000031 20 H 0.396358 -0.029238 -0.001285 0.014139 -0.015519 -0.001335 21 H 0.373927 -0.010584 -0.014418 0.013515 -0.035571 -0.012403 7 8 9 10 11 12 1 C -0.081704 -0.008205 0.018831 -0.015130 0.000957 0.049171 2 Si 0.018614 0.014320 0.003642 -0.006665 -0.034218 0.290621 3 C -0.009765 -0.069929 -0.018857 0.400970 0.383784 0.017134 4 C -0.049526 0.453297 0.396419 -0.056305 -0.018334 -0.008072 5 C 0.463774 -0.054539 -0.042653 0.020110 0.013609 -0.025422 6 H -0.040319 -0.008786 -0.000698 -0.000148 -0.000186 -0.000071 7 H 0.587955 0.007961 -0.007832 0.000811 -0.000247 -0.000646 8 H 0.007961 0.604628 -0.040331 0.007612 -0.010820 -0.000154 9 H -0.007832 -0.040331 0.604892 -0.011527 -0.000661 -0.000045 10 H 0.000811 0.007612 -0.011527 0.563150 -0.030118 -0.001542 11 H -0.000247 -0.010820 -0.000661 -0.030118 0.575199 0.000666 12 F -0.000646 -0.000154 -0.000045 -0.001542 0.000666 9.253095 13 C 0.000836 -0.001160 -0.001452 -0.001273 0.001487 -0.023291 14 C -0.000691 -0.000121 0.000347 -0.001701 0.002812 -0.020192 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 -0.000233 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000508 18 H 0.000003 0.000057 -0.000001 0.000029 0.001403 -0.003738 19 H 0.000000 0.000171 0.000021 0.000037 0.000431 0.002351 20 H -0.008396 -0.000138 -0.000178 0.000020 0.000007 -0.002608 21 H 0.007518 0.001010 -0.000134 -0.000137 -0.000178 0.000633 13 14 15 16 17 18 1 C -0.029932 0.043217 -0.001468 0.000500 -0.005002 -0.000545 2 Si 0.267295 -0.112743 -0.002845 0.007082 0.000137 -0.031485 3 C -0.077560 -0.003759 -0.000623 0.000724 -0.001987 -0.010935 4 C 0.071214 0.004220 -0.000458 0.000306 -0.000495 0.001041 5 C -0.017310 -0.016870 -0.000465 -0.000076 0.001959 0.001539 6 H -0.000999 -0.000149 0.000001 -0.000000 0.000007 0.000008 7 H 0.000836 -0.000691 0.000003 -0.000000 0.000006 0.000003 8 H -0.001160 -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 -0.001273 -0.001701 0.000006 0.000004 0.000001 0.000029 11 H 0.001487 0.002812 0.000005 -0.000015 0.000015 0.001403 12 F -0.023291 -0.020192 0.003300 -0.000233 -0.000508 -0.003738 13 C 5.537877 0.072974 -0.069357 -0.028691 -0.045827 0.413714 14 C 0.072974 5.339131 0.445026 0.396196 0.415583 -0.026974 15 H -0.069357 0.445026 0.547943 -0.031132 -0.031768 -0.005166 16 H -0.028691 0.396196 -0.031132 0.586850 -0.032763 -0.007408 17 H -0.045827 0.415583 -0.031768 -0.032763 0.577203 0.007493 18 H 0.413714 -0.026974 -0.005166 -0.007408 0.007493 0.572197 19 H 0.377821 -0.039508 0.007413 -0.007817 -0.005805 -0.035231 20 H -0.004168 0.001970 0.000073 0.000009 -0.000205 -0.000100 21 H 0.009917 -0.002954 0.000086 -0.000101 0.000592 -0.000045 19 20 21 1 C -0.000933 0.396358 0.373927 2 Si 0.001496 -0.029238 -0.010584 3 C 0.007507 -0.001285 -0.014418 4 C -0.006360 0.014139 0.013515 5 C -0.001711 -0.015519 -0.035571 6 H 0.000031 -0.001335 -0.012403 7 H 0.000000 -0.008396 0.007518 8 H 0.000171 -0.000138 0.001010 9 H 0.000021 -0.000178 -0.000134 10 H 0.000037 0.000020 -0.000137 11 H 0.000431 0.000007 -0.000178 12 F 0.002351 -0.002608 0.000633 13 C 0.377821 -0.004168 0.009917 14 C -0.039508 0.001970 -0.002954 15 H 0.007413 0.000073 0.000086 16 H -0.007817 0.000009 -0.000101 17 H -0.005805 -0.000205 0.000592 18 H -0.035231 -0.000100 -0.000045 19 H 0.579571 0.000099 -0.000070 20 H 0.000099 0.560932 -0.031771 21 H -0.000070 -0.031771 0.577874 Mulliken charges: 1 1 C -0.718766 2 Si 1.662801 3 C -0.679961 4 C -0.184371 5 C -0.131199 6 H 0.100110 7 H 0.111643 8 H 0.105114 9 H 0.100213 10 H 0.131793 11 H 0.114402 12 F -0.530450 13 C -0.452116 14 C -0.495816 15 H 0.139420 16 H 0.116565 17 H 0.121355 18 H 0.124143 19 H 0.120485 20 H 0.121337 21 H 0.123296 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.474133 2 Si 1.662801 3 C -0.433766 4 C 0.020956 5 C 0.080554 12 F -0.530450 13 C -0.207488 14 C -0.118475 APT charges: 1 1 C -0.294931 2 Si 1.581140 3 C -0.290787 4 C 0.115120 5 C 0.120655 6 H -0.059676 7 H -0.039898 8 H -0.044866 9 H -0.054439 10 H -0.019875 11 H -0.003043 12 F -0.695640 13 C -0.276236 14 C 0.090898 15 H -0.007596 16 H -0.046763 17 H -0.015235 18 H -0.026208 19 H -0.013799 20 H -0.008355 21 H -0.010467 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313753 2 Si 1.581140 3 C -0.313704 4 C 0.015815 5 C 0.021081 12 F -0.695640 13 C -0.316243 14 C 0.021304 Electronic spatial extent (au): = 1312.8282 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3880 Y= 0.5089 Z= -1.7649 Tot= 1.8773 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2755 YY= -57.9143 ZZ= -60.6566 XY= 0.3429 XZ= -1.9432 YZ= 1.3255 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3400 YY= 0.7012 ZZ= -2.0412 XY= 0.3429 XZ= -1.9432 YZ= 1.3255 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0712 YYY= -6.4312 ZZZ= 4.9887 XYY= 2.1165 XXY= -3.2698 XXZ= 4.4490 XZZ= -1.2395 YZZ= 2.0660 YYZ= 3.1168 XYZ= 2.4003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.5255 YYYY= -363.2982 ZZZZ= -289.0366 XXXY= -7.4409 XXXZ= 3.9678 YYYX= -6.4432 YYYZ= -8.9155 ZZZX= 2.2625 ZZZY= -3.1595 XXYY= -256.2647 XXZZ= -242.1362 YYZZ= -107.1641 XXYZ= -5.0824 YYXZ= 1.6834 ZZXY= 1.3300 N-N= 4.849248584120D+02 E-N=-2.446197667796D+03 KE= 6.240384813154D+02 Exact polarizability: 108.092 0.792 88.505 -0.639 2.806 80.906 Approx polarizability: 132.867 -0.421 124.768 -0.223 0.462 122.112 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 -0.000138485 0.000288027 -0.000208470 2 14 0.000152642 -0.000574509 -0.000244618 3 6 0.000179108 0.000145367 0.000011168 4 6 0.000065706 0.000052734 0.000051455 5 6 -0.000109081 0.000081803 -0.000010377 6 1 -0.000041719 -0.000011974 0.000021297 7 1 0.000023167 -0.000010124 0.000004281 8 1 -0.000006391 0.000002243 0.000001393 9 1 0.000014867 -0.000017435 0.000010942 10 1 0.000022914 0.000024616 0.000013743 11 1 0.000003487 -0.000002168 0.000009383 12 9 0.000070981 0.000002638 -0.000058772 13 6 -0.000068981 -0.000108055 0.000388148 14 6 -0.000048177 -0.000029230 0.000019756 15 1 0.000030467 0.000045230 0.000000936 16 1 -0.000025949 -0.000014007 -0.000025492 17 1 -0.000020287 -0.000007587 -0.000035113 18 1 -0.000005626 -0.000000234 -0.000080741 19 1 -0.000060322 0.000080712 0.000069598 20 1 -0.000017779 -0.000041532 0.000029111 21 1 -0.000020540 0.000093484 0.000032371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000574509 RMS 0.000117222 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 484.9523397779 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-77271/392/Gau-380464.chk" B after Tr= -0.000050 0.000076 0.000029 Rot= 1.000000 -0.000023 -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) = -626.034854550 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 0.51704319D+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= 2.87D-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 4.93D-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= 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 -- -66.10926 -24.64785 -10.17197 -10.17096 -10.16599 Alpha occ. eigenvalues -- -10.16076 -10.15281 -10.15261 -5.27928 -3.64007 Alpha occ. eigenvalues -- -3.63659 -3.63586 -1.16476 -0.80771 -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 -- -0.35564 -0.35469 -0.34005 -0.33067 -0.28833 Alpha occ. eigenvalues -- -0.28371 Alpha virt. eigenvalues -- -0.00749 0.00510 0.01397 0.01890 0.03326 Alpha virt. eigenvalues -- 0.03654 0.04072 0.05094 0.05546 0.05896 Alpha virt. eigenvalues -- 0.06268 0.07213 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 -- 0.17193 0.18166 0.20078 0.20545 0.20805 Alpha virt. eigenvalues -- 0.21163 0.22860 0.22945 0.24359 0.24928 Alpha virt. eigenvalues -- 0.25705 0.26264 0.26760 0.28089 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 0.41186 0.42064 0.42236 0.43499 Alpha virt. eigenvalues -- 0.44427 0.46188 0.46713 0.47221 0.48907 Alpha virt. eigenvalues -- 0.51201 0.51338 0.52126 0.54727 0.55187 Alpha virt. eigenvalues -- 0.55734 0.57300 0.58144 0.60231 0.61002 Alpha virt. eigenvalues -- 0.62143 0.62980 0.63686 0.63858 0.65064 Alpha virt. eigenvalues -- 0.66335 0.67072 0.67328 0.70557 0.70849 Alpha virt. eigenvalues -- 0.71901 0.72298 0.73433 0.74255 0.75124 Alpha virt. eigenvalues -- 0.75424 0.76411 0.77471 0.80265 0.80945 Alpha virt. eigenvalues -- 0.83240 0.85867 0.86585 0.88201 0.89265 Alpha virt. eigenvalues -- 0.92252 0.94038 0.95520 0.97476 0.98450 Alpha virt. eigenvalues -- 1.04018 1.05337 1.06679 1.08546 1.09062 Alpha virt. eigenvalues -- 1.13102 1.14714 1.15544 1.18241 1.18945 Alpha virt. eigenvalues -- 1.23336 1.23895 1.25453 1.27057 1.28440 Alpha virt. eigenvalues -- 1.29379 1.31081 1.32964 1.35484 1.36896 Alpha virt. eigenvalues -- 1.38137 1.38573 1.39947 1.43547 1.44096 Alpha virt. eigenvalues -- 1.46126 1.47691 1.48693 1.51030 1.52498 Alpha virt. eigenvalues -- 1.57149 1.65099 1.68280 1.69489 1.72980 Alpha virt. eigenvalues -- 1.73769 1.77952 1.79984 1.80574 1.82433 Alpha virt. eigenvalues -- 1.84271 1.86683 1.87291 1.88358 1.89879 Alpha virt. eigenvalues -- 1.91709 1.93562 1.97991 1.99902 2.02085 Alpha virt. eigenvalues -- 2.02911 2.07586 2.09195 2.12036 2.14089 Alpha virt. eigenvalues -- 2.16155 2.18052 2.19694 2.21553 2.22856 Alpha virt. eigenvalues -- 2.23691 2.25733 2.27150 2.28576 2.30688 Alpha virt. eigenvalues -- 2.32584 2.33630 2.35019 2.37583 2.38648 Alpha virt. eigenvalues -- 2.39608 2.42681 2.43722 2.46544 2.47269 Alpha virt. eigenvalues -- 2.51829 2.56400 2.57192 2.60861 2.64466 Alpha virt. eigenvalues -- 2.70401 2.73782 2.75543 2.76777 2.78111 Alpha virt. eigenvalues -- 2.80005 2.80966 2.81542 2.83496 2.84818 Alpha virt. eigenvalues -- 2.87120 2.90119 2.91232 2.98236 3.03592 Alpha virt. eigenvalues -- 3.12056 3.20650 3.21786 3.23708 3.26780 Alpha virt. eigenvalues -- 3.27649 3.28688 3.29470 3.32921 3.35954 Alpha virt. eigenvalues -- 3.40637 3.41830 3.44074 3.44736 3.47409 Alpha virt. eigenvalues -- 3.49593 3.51066 3.52598 3.54738 3.55499 Alpha virt. eigenvalues -- 3.55914 3.58778 3.60682 3.60845 3.63601 Alpha virt. eigenvalues -- 3.65352 3.65868 3.69940 3.72966 3.73944 Alpha virt. eigenvalues -- 3.80098 3.81772 3.85865 3.90949 3.93757 Alpha virt. eigenvalues -- 4.18901 4.19720 4.21132 4.23262 4.23775 Alpha virt. eigenvalues -- 4.27822 4.31099 4.39685 4.41673 4.42205 Alpha virt. eigenvalues -- 4.46355 5.97231 6.40391 6.43813 6.49435 Alpha virt. eigenvalues -- 9.10154 9.10299 9.23272 9.27079 9.46475 Alpha virt. eigenvalues -- 11.54713 11.66566 11.74033 23.85182 23.89547 Alpha virt. eigenvalues -- 23.96523 23.99489 24.01469 24.04317 66.89346 Alpha virt. eigenvalues -- 141.47472 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.761042 0.238450 0.014487 -0.054182 0.042357 -0.024151 2 Si 0.238450 11.529452 0.297305 -0.063299 -0.042672 0.001769 3 C 0.014487 0.297305 5.730255 0.093240 -0.067481 0.012165 4 C -0.054182 -0.063299 0.093240 5.300334 0.126039 -0.032625 5 C 0.042357 -0.042672 -0.067481 0.126039 5.382500 0.399108 6 H -0.024151 0.001769 0.012165 -0.032625 0.399108 0.608546 7 H -0.081799 0.018630 -0.009868 -0.049547 0.463962 -0.040299 8 H -0.008268 0.014301 -0.070120 0.453498 -0.054554 -0.008752 9 H 0.018718 0.003692 -0.018906 0.396409 -0.042589 -0.000700 10 H -0.015357 -0.006515 0.400647 -0.056261 0.020308 -0.000146 11 H 0.000953 -0.034210 0.383607 -0.018164 0.013592 -0.000185 12 F 0.049315 0.290318 0.017476 -0.008306 -0.025319 -0.000069 13 C -0.030180 0.268683 -0.077253 0.070835 -0.016946 -0.000996 14 C 0.042840 -0.112749 -0.003703 0.004030 -0.016678 -0.000154 15 H -0.001424 -0.002859 -0.000619 -0.000457 -0.000471 0.000001 16 H 0.000498 0.007047 0.000734 0.000307 -0.000077 -0.000000 17 H -0.005041 0.000090 -0.002015 -0.000483 0.001966 0.000007 18 H -0.000449 -0.031373 -0.010907 0.001026 0.001517 0.000008 19 H -0.000862 0.001181 0.007488 -0.006305 -0.001827 0.000031 20 H 0.396559 -0.029356 -0.001282 0.014164 -0.015808 -0.001302 21 H 0.374071 -0.010413 -0.014169 0.013240 -0.035326 -0.012333 7 8 9 10 11 12 1 C -0.081799 -0.008268 0.018718 -0.015357 0.000953 0.049315 2 Si 0.018630 0.014301 0.003692 -0.006515 -0.034210 0.290318 3 C -0.009868 -0.070120 -0.018906 0.400647 0.383607 0.017476 4 C -0.049547 0.453498 0.396409 -0.056261 -0.018164 -0.008306 5 C 0.463962 -0.054554 -0.042589 0.020308 0.013592 -0.025319 6 H -0.040299 -0.008752 -0.000700 -0.000146 -0.000185 -0.000069 7 H 0.588074 0.007971 -0.007836 0.000817 -0.000245 -0.000657 8 H 0.007971 0.604614 -0.040332 0.007615 -0.010791 -0.000155 9 H -0.007836 -0.040332 0.605006 -0.011553 -0.000677 -0.000045 10 H 0.000817 0.007615 -0.011553 0.562935 -0.030060 -0.001552 11 H -0.000245 -0.010791 -0.000677 -0.030060 0.575042 0.000672 12 F -0.000657 -0.000155 -0.000045 -0.001552 0.000672 9.253309 13 C 0.000843 -0.001096 -0.001455 -0.001246 0.001449 -0.023718 14 C -0.000694 -0.000123 0.000348 -0.001728 0.002834 -0.020181 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 -0.000235 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 -0.003707 19 H 0.000001 0.000170 0.000022 0.000038 0.000434 0.002382 20 H -0.008505 -0.000141 -0.000179 0.000020 0.000007 -0.002592 21 H 0.007507 0.001014 -0.000134 -0.000135 -0.000175 0.000628 13 14 15 16 17 18 1 C -0.030180 0.042840 -0.001424 0.000498 -0.005041 -0.000449 2 Si 0.268683 -0.112749 -0.002859 0.007047 0.000090 -0.031373 3 C -0.077253 -0.003703 -0.000619 0.000734 -0.002015 -0.010907 4 C 0.070835 0.004030 -0.000457 0.000307 -0.000483 0.001026 5 C -0.016946 -0.016678 -0.000471 -0.000077 0.001966 0.001517 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 -0.001096 -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 -0.001246 -0.001728 0.000006 0.000004 0.000001 0.000029 11 H 0.001449 0.002834 0.000005 -0.000015 0.000015 0.001414 12 F -0.023718 -0.020181 0.003294 -0.000235 -0.000508 -0.003707 13 C 5.537951 0.072614 -0.069296 -0.028853 -0.045754 0.413096 14 C 0.072614 5.339708 0.444895 0.396360 0.415696 -0.026563 15 H -0.069296 0.444895 0.548003 -0.031178 -0.031754 -0.005024 16 H -0.028853 0.396360 -0.031178 0.586953 -0.032740 -0.007469 17 H -0.045754 0.415696 -0.031754 -0.032740 0.577078 0.007484 18 H 0.413096 -0.026563 -0.005024 -0.007469 0.007484 0.572301 19 H 0.377975 -0.039758 0.007434 -0.007832 -0.005962 -0.035194 20 H -0.004179 0.001973 0.000072 0.000009 -0.000201 -0.000100 21 H 0.009727 -0.002875 0.000086 -0.000100 0.000595 -0.000047 19 20 21 1 C -0.000862 0.396559 0.374071 2 Si 0.001181 -0.029356 -0.010413 3 C 0.007488 -0.001282 -0.014169 4 C -0.006305 0.014164 0.013240 5 C -0.001827 -0.015808 -0.035326 6 H 0.000031 -0.001302 -0.012333 7 H 0.000001 -0.008505 0.007507 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 -0.002592 0.000628 13 C 0.377975 -0.004179 0.009727 14 C -0.039758 0.001973 -0.002875 15 H 0.007434 0.000072 0.000086 16 H -0.007832 0.000009 -0.000100 17 H -0.005962 -0.000201 0.000595 18 H -0.035194 -0.000100 -0.000047 19 H 0.579682 0.000101 -0.000063 20 H 0.000101 0.561181 -0.031858 21 H -0.000063 -0.031858 0.578087 Mulliken charges: 1 1 C -0.717577 2 Si 1.662530 3 C -0.681078 4 C -0.183493 5 C -0.131601 6 H 0.100077 7 H 0.111633 8 H 0.105079 9 H 0.100210 10 H 0.132133 11 H 0.114497 12 F -0.530348 13 C -0.452199 14 C -0.496093 15 H 0.139277 16 H 0.116589 17 H 0.121511 18 H 0.123900 19 H 0.120866 20 H 0.121416 21 H 0.122671 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473490 2 Si 1.662530 3 C -0.434449 4 C 0.021796 5 C 0.080109 12 F -0.530348 13 C -0.207434 14 C -0.118716 APT charges: 1 1 C -0.293416 2 Si 1.581184 3 C -0.291588 4 C 0.115409 5 C 0.120270 6 H -0.059548 7 H -0.039954 8 H -0.044838 9 H -0.054526 10 H -0.019676 11 H -0.002787 12 F -0.695661 13 C -0.277388 14 C 0.091380 15 H -0.007679 16 H -0.046741 17 H -0.015106 18 H -0.025928 19 H -0.013878 20 H -0.008969 21 H -0.010558 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.312943 2 Si 1.581184 3 C -0.314052 4 C 0.016045 5 C 0.020769 12 F -0.695661 13 C -0.317195 14 C 0.021853 Electronic spatial extent (au): = 1312.6781 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3875 Y= 0.4998 Z= -1.7689 Tot= 1.8785 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2726 YY= -57.9110 ZZ= -60.6562 XY= 0.3470 XZ= -1.9483 YZ= 1.3235 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3407 YY= 0.7023 ZZ= -2.0430 XY= 0.3470 XZ= -1.9483 YZ= 1.3235 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1066 YYY= -6.5037 ZZZ= 4.9970 XYY= 2.1241 XXY= -3.2711 XXZ= 4.4355 XZZ= -1.2296 YZZ= 2.0494 YYZ= 3.0742 XYZ= 2.4104 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.3292 YYYY= -363.4806 ZZZZ= -288.9180 XXXY= -7.3540 XXXZ= 3.9638 YYYX= -6.3057 YYYZ= -8.9186 ZZZX= 2.2763 ZZZY= -3.1290 XXYY= -256.2169 XXZZ= -242.0581 YYZZ= -107.1475 XXYZ= -5.0320 YYXZ= 1.6576 ZZXY= 1.3863 N-N= 4.849523397779D+02 E-N=-2.446255287969D+03 KE= 6.240403595852D+02 Exact polarizability: 108.059 0.766 88.514 -0.627 2.806 80.894 Approx polarizability: 132.828 -0.471 124.787 -0.196 0.460 122.093 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 0.000137777 -0.000283290 0.000209464 2 14 -0.000150586 0.000571384 0.000245127 3 6 -0.000179707 -0.000145534 -0.000013493 4 6 -0.000065164 -0.000053344 -0.000051057 5 6 0.000107106 -0.000081848 0.000010588 6 1 0.000041956 0.000009759 -0.000020317 7 1 -0.000023103 0.000008789 -0.000005550 8 1 0.000006837 -0.000001960 -0.000002249 9 1 -0.000014641 0.000016420 -0.000012011 10 1 -0.000022285 -0.000025795 -0.000014965 11 1 -0.000002561 0.000002439 -0.000010608 12 9 -0.000071175 -0.000003532 0.000058486 13 6 0.000070354 0.000104186 -0.000393211 14 6 0.000049207 0.000031465 -0.000017678 15 1 -0.000031250 -0.000044066 -0.000002069 16 1 0.000025799 0.000015925 0.000026674 17 1 0.000020036 0.000007493 0.000036577 18 1 0.000003623 0.000008310 0.000079673 19 1 0.000062418 -0.000081030 -0.000064004 20 1 0.000016361 0.000039235 -0.000030927 21 1 0.000018996 -0.000095006 -0.000028451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000571384 RMS 0.000116975 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 484.9631337797 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-77271/392/Gau-380464.chk" B after Tr= -0.000049 0.000000 -0.000049 Rot= 1.000000 -0.000032 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) = -626.034854131 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 0.52006798D+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 1.24D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.91D-07 4.52D-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 5.16D-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= 4.44D-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 -- -66.10925 -24.64787 -10.17187 -10.17096 -10.16606 Alpha occ. eigenvalues -- -10.16083 -10.15279 -10.15253 -5.27927 -3.64006 Alpha occ. eigenvalues -- -3.63658 -3.63584 -1.16483 -0.80767 -0.76062 Alpha occ. eigenvalues -- -0.71194 -0.65206 -0.62037 -0.56998 -0.51462 Alpha occ. eigenvalues -- -0.47203 -0.46745 -0.44938 -0.44100 -0.43050 Alpha occ. eigenvalues -- -0.41331 -0.40908 -0.39095 -0.37100 -0.36564 Alpha occ. eigenvalues -- -0.35567 -0.35464 -0.34003 -0.33061 -0.28840 Alpha occ. eigenvalues -- -0.28363 Alpha virt. eigenvalues -- -0.00751 0.00509 0.01397 0.01893 0.03327 Alpha virt. eigenvalues -- 0.03658 0.04073 0.05093 0.05545 0.05896 Alpha virt. eigenvalues -- 0.06261 0.07218 0.08213 0.08565 0.08832 Alpha virt. eigenvalues -- 0.09907 0.10349 0.10771 0.11361 0.11565 Alpha virt. eigenvalues -- 0.11925 0.12467 0.12822 0.13473 0.14439 Alpha virt. eigenvalues -- 0.14670 0.15244 0.15691 0.16230 0.16395 Alpha virt. eigenvalues -- 0.17197 0.18161 0.20082 0.20543 0.20806 Alpha virt. eigenvalues -- 0.21166 0.22867 0.22945 0.24350 0.24942 Alpha virt. eigenvalues -- 0.25710 0.26263 0.26759 0.28088 0.29540 Alpha virt. eigenvalues -- 0.30320 0.30514 0.30925 0.32898 0.33462 Alpha virt. eigenvalues -- 0.33964 0.35531 0.36191 0.36946 0.37659 Alpha virt. eigenvalues -- 0.39795 0.41184 0.42061 0.42232 0.43499 Alpha virt. eigenvalues -- 0.44414 0.46186 0.46705 0.47221 0.48910 Alpha virt. eigenvalues -- 0.51199 0.51345 0.52141 0.54725 0.55188 Alpha virt. eigenvalues -- 0.55725 0.57295 0.58140 0.60253 0.60993 Alpha virt. eigenvalues -- 0.62149 0.62982 0.63676 0.63863 0.65085 Alpha virt. eigenvalues -- 0.66332 0.67072 0.67323 0.70565 0.70851 Alpha virt. eigenvalues -- 0.71911 0.72309 0.73428 0.74238 0.75110 Alpha virt. eigenvalues -- 0.75433 0.76428 0.77462 0.80258 0.80937 Alpha virt. eigenvalues -- 0.83232 0.85860 0.86592 0.88220 0.89268 Alpha virt. eigenvalues -- 0.92219 0.94050 0.95570 0.97460 0.98447 Alpha virt. eigenvalues -- 1.04038 1.05333 1.06668 1.08579 1.09036 Alpha virt. eigenvalues -- 1.13133 1.14707 1.15533 1.18229 1.18935 Alpha virt. eigenvalues -- 1.23315 1.23894 1.25436 1.27063 1.28448 Alpha virt. eigenvalues -- 1.29369 1.31094 1.32958 1.35485 1.36871 Alpha virt. eigenvalues -- 1.38143 1.38593 1.39961 1.43555 1.44101 Alpha virt. eigenvalues -- 1.46132 1.47677 1.48681 1.51051 1.52503 Alpha virt. eigenvalues -- 1.57122 1.65119 1.68290 1.69469 1.72991 Alpha virt. eigenvalues -- 1.73810 1.77933 1.80011 1.80560 1.82449 Alpha virt. eigenvalues -- 1.84309 1.86703 1.87273 1.88355 1.89862 Alpha virt. eigenvalues -- 1.91712 1.93545 1.98029 1.99870 2.02012 Alpha virt. eigenvalues -- 2.02946 2.07581 2.09214 2.12019 2.14073 Alpha virt. eigenvalues -- 2.16151 2.18100 2.19680 2.21549 2.22841 Alpha virt. eigenvalues -- 2.23688 2.25750 2.27178 2.28569 2.30700 Alpha virt. eigenvalues -- 2.32576 2.33646 2.35022 2.37579 2.38653 Alpha virt. eigenvalues -- 2.39596 2.42704 2.43699 2.46516 2.47296 Alpha virt. eigenvalues -- 2.51855 2.56381 2.57202 2.60884 2.64459 Alpha virt. eigenvalues -- 2.70403 2.73787 2.75558 2.76771 2.78135 Alpha virt. eigenvalues -- 2.80001 2.80965 2.81531 2.83503 2.84815 Alpha virt. eigenvalues -- 2.87151 2.90155 2.91215 2.98261 3.03593 Alpha virt. eigenvalues -- 3.12058 3.20648 3.21779 3.23709 3.26786 Alpha virt. eigenvalues -- 3.27649 3.28680 3.29467 3.32930 3.35981 Alpha virt. eigenvalues -- 3.40606 3.41876 3.44055 3.44725 3.47412 Alpha virt. eigenvalues -- 3.49592 3.51076 3.52606 3.54725 3.55512 Alpha virt. eigenvalues -- 3.55920 3.58793 3.60680 3.60857 3.63619 Alpha virt. eigenvalues -- 3.65341 3.65872 3.69904 3.72907 3.73961 Alpha virt. eigenvalues -- 3.80121 3.81773 3.85843 3.90961 3.93744 Alpha virt. eigenvalues -- 4.18909 4.19717 4.21128 4.23242 4.23778 Alpha virt. eigenvalues -- 4.27831 4.31117 4.39698 4.41682 4.42224 Alpha virt. eigenvalues -- 4.46361 5.97224 6.40390 6.43813 6.49435 Alpha virt. eigenvalues -- 9.10153 9.10300 9.23273 9.27080 9.46486 Alpha virt. eigenvalues -- 11.54708 11.66605 11.74035 23.85188 23.89547 Alpha virt. eigenvalues -- 23.96519 23.99506 24.01467 24.04315 66.89349 Alpha virt. eigenvalues -- 141.47476 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.762966 0.238092 0.015460 -0.054871 0.042123 -0.024310 2 Si 0.238092 11.529431 0.297840 -0.063003 -0.042881 0.001764 3 C 0.015460 0.297840 5.727714 0.093711 -0.067988 0.012081 4 C -0.054871 -0.063003 0.093711 5.300543 0.125543 -0.032531 5 C 0.042123 -0.042881 -0.067988 0.125543 5.383849 0.399221 6 H -0.024310 0.001764 0.012081 -0.032531 0.399221 0.608682 7 H -0.081652 0.018633 -0.009782 -0.049583 0.463789 -0.040302 8 H -0.008275 0.014338 -0.070101 0.453548 -0.054708 -0.008786 9 H 0.018728 0.003731 -0.018822 0.396378 -0.042630 -0.000704 10 H -0.015138 -0.006661 0.400820 -0.055994 0.020032 -0.000147 11 H 0.000941 -0.034242 0.383784 -0.018494 0.013678 -0.000187 12 F 0.049679 0.290181 0.017316 -0.008257 -0.025508 -0.000070 13 C -0.030508 0.268315 -0.077331 0.070885 -0.016964 -0.000997 14 C 0.043111 -0.112898 -0.003607 0.004143 -0.016802 -0.000151 15 H -0.001446 -0.002825 -0.000616 -0.000460 -0.000468 0.000001 16 H 0.000514 0.007033 0.000728 0.000308 -0.000082 -0.000000 17 H -0.005087 0.000115 -0.002013 -0.000486 0.001987 0.000007 18 H -0.000536 -0.031442 -0.010966 0.001046 0.001539 0.000008 19 H -0.000862 0.001322 0.007499 -0.006350 -0.001794 0.000031 20 H 0.396173 -0.029283 -0.001349 0.014254 -0.015528 -0.001317 21 H 0.373948 -0.010505 -0.014247 0.013369 -0.035441 -0.012386 7 8 9 10 11 12 1 C -0.081652 -0.008275 0.018728 -0.015138 0.000941 0.049679 2 Si 0.018633 0.014338 0.003731 -0.006661 -0.034242 0.290181 3 C -0.009782 -0.070101 -0.018822 0.400820 0.383784 0.017316 4 C -0.049583 0.453548 0.396378 -0.055994 -0.018494 -0.008257 5 C 0.463789 -0.054708 -0.042630 0.020032 0.013678 -0.025508 6 H -0.040302 -0.008786 -0.000704 -0.000147 -0.000187 -0.000070 7 H 0.588011 0.007980 -0.007785 0.000820 -0.000247 -0.000648 8 H 0.007980 0.604876 -0.040317 0.007617 -0.010890 -0.000155 9 H -0.007785 -0.040317 0.604835 -0.011465 -0.000663 -0.000046 10 H 0.000820 0.007617 -0.011465 0.563256 -0.030157 -0.001564 11 H -0.000247 -0.010890 -0.000663 -0.030157 0.575446 0.000678 12 F -0.000648 -0.000155 -0.000046 -0.001564 0.000678 9.253572 13 C 0.000836 -0.001145 -0.001449 -0.001233 0.001468 -0.023613 14 C -0.000694 -0.000124 0.000347 -0.001707 0.002833 -0.020189 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 -0.000234 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000510 18 H 0.000003 0.000057 -0.000001 0.000031 0.001411 -0.003727 19 H 0.000000 0.000173 0.000022 0.000037 0.000433 0.002370 20 H -0.008477 -0.000139 -0.000178 0.000020 0.000007 -0.002617 21 H 0.007504 0.001011 -0.000132 -0.000135 -0.000176 0.000629 13 14 15 16 17 18 1 C -0.030508 0.043111 -0.001446 0.000514 -0.005087 -0.000536 2 Si 0.268315 -0.112898 -0.002825 0.007033 0.000115 -0.031442 3 C -0.077331 -0.003607 -0.000616 0.000728 -0.002013 -0.010966 4 C 0.070885 0.004143 -0.000460 0.000308 -0.000486 0.001046 5 C -0.016964 -0.016802 -0.000468 -0.000082 0.001987 0.001539 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 -0.001145 -0.000124 0.000003 -0.000001 0.000010 0.000057 9 H -0.001449 0.000347 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001233 -0.001707 0.000006 0.000004 0.000001 0.000031 11 H 0.001468 0.002833 0.000005 -0.000015 0.000015 0.001411 12 F -0.023613 -0.020189 0.003289 -0.000234 -0.000510 -0.003727 13 C 5.538453 0.072185 -0.069324 -0.028824 -0.045710 0.413419 14 C 0.072185 5.340205 0.444933 0.396353 0.415604 -0.026672 15 H -0.069324 0.444933 0.547926 -0.031157 -0.031757 -0.005064 16 H -0.028824 0.396353 -0.031157 0.586870 -0.032743 -0.007446 17 H -0.045710 0.415604 -0.031757 -0.032743 0.577105 0.007484 18 H 0.413419 -0.026672 -0.005064 -0.007446 0.007484 0.572098 19 H 0.377901 -0.039692 0.007427 -0.007836 -0.005921 -0.035187 20 H -0.004202 0.001988 0.000073 0.000009 -0.000204 -0.000101 21 H 0.009831 -0.002913 0.000087 -0.000100 0.000597 -0.000046 19 20 21 1 C -0.000862 0.396173 0.373948 2 Si 0.001322 -0.029283 -0.010505 3 C 0.007499 -0.001349 -0.014247 4 C -0.006350 0.014254 0.013369 5 C -0.001794 -0.015528 -0.035441 6 H 0.000031 -0.001317 -0.012386 7 H 0.000000 -0.008477 0.007504 8 H 0.000173 -0.000139 0.001011 9 H 0.000022 -0.000178 -0.000132 10 H 0.000037 0.000020 -0.000135 11 H 0.000433 0.000007 -0.000176 12 F 0.002370 -0.002617 0.000629 13 C 0.377901 -0.004202 0.009831 14 C -0.039692 0.001988 -0.002913 15 H 0.007427 0.000073 0.000087 16 H -0.007836 0.000009 -0.000100 17 H -0.005921 -0.000204 0.000597 18 H -0.035187 -0.000101 -0.000046 19 H 0.579530 0.000102 -0.000066 20 H 0.000102 0.561068 -0.031796 21 H -0.000066 -0.031796 0.577966 Mulliken charges: 1 1 C -0.719048 2 Si 1.662945 3 C -0.680130 4 C -0.183698 5 C -0.130967 6 H 0.100092 7 H 0.111586 8 H 0.105030 9 H 0.100152 10 H 0.131556 11 H 0.114374 12 F -0.530576 13 C -0.451993 14 C -0.496250 15 H 0.139362 16 H 0.116621 17 H 0.121497 18 H 0.124091 19 H 0.120859 20 H 0.121497 21 H 0.123002 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.474549 2 Si 1.662945 3 C -0.434200 4 C 0.021484 5 C 0.080711 12 F -0.530576 13 C -0.207044 14 C -0.118770 APT charges: 1 1 C -0.294511 2 Si 1.581128 3 C -0.290184 4 C 0.115074 5 C 0.120611 6 H -0.059622 7 H -0.039914 8 H -0.044956 9 H -0.054458 10 H -0.019951 11 H -0.003326 12 F -0.695638 13 C -0.277503 14 C 0.091275 15 H -0.007617 16 H -0.046728 17 H -0.015118 18 H -0.025809 19 H -0.013689 20 H -0.008673 21 H -0.010390 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313574 2 Si 1.581128 3 C -0.313461 4 C 0.015661 5 C 0.021075 12 F -0.695638 13 C -0.317002 14 C 0.021812 Electronic spatial extent (au): = 1312.6488 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3778 Y= 0.5119 Z= -1.7673 Tot= 1.8783 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2679 YY= -57.9195 ZZ= -60.6535 XY= 0.3406 XZ= -1.9486 YZ= 1.3231 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3457 YY= 0.6942 ZZ= -2.0399 XY= 0.3406 XZ= -1.9486 YZ= 1.3231 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1376 YYY= -6.4438 ZZZ= 5.0094 XYY= 2.1416 XXY= -3.2659 XXZ= 4.4400 XZZ= -1.2125 YZZ= 2.0657 YYZ= 3.0963 XYZ= 2.4096 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.3107 YYYY= -363.3835 ZZZZ= -288.9085 XXXY= -7.4391 XXXZ= 3.9208 YYYX= -6.4435 YYYZ= -8.9628 ZZZX= 2.1935 ZZZY= -3.1349 XXYY= -256.2317 XXZZ= -242.0744 YYZZ= -107.1442 XXYZ= -5.0388 YYXZ= 1.6371 ZZXY= 1.3348 N-N= 4.849631337797D+02 E-N=-2.446277244545D+03 KE= 6.240409374776D+02 Exact polarizability: 108.071 0.790 88.506 -0.623 2.806 80.892 Approx polarizability: 132.851 -0.428 124.765 -0.195 0.463 122.089 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 -0.000084168 0.000272212 0.000169464 2 14 -0.000823434 -0.000680011 0.000008706 3 6 0.000352587 0.000205890 -0.000140048 4 6 0.000150501 0.000025241 -0.000073276 5 6 0.000037475 0.000097649 0.000015066 6 1 -0.000026398 -0.000009530 0.000019250 7 1 0.000011892 -0.000023009 -0.000005042 8 1 -0.000067010 -0.000016053 -0.000021852 9 1 0.000034306 -0.000037324 0.000072136 10 1 0.000031096 0.000091649 0.000044568 11 1 0.000012750 -0.000053075 0.000044971 12 9 0.000076668 0.000037065 0.000164486 13 6 0.000101512 0.000025505 -0.000270707 14 6 0.000106493 0.000059138 -0.000017301 15 1 -0.000014107 -0.000021188 -0.000000378 16 1 0.000023517 0.000012317 0.000017002 17 1 0.000017088 0.000007612 0.000019736 18 1 0.000027576 0.000007223 0.000024147 19 1 0.000043059 -0.000040262 -0.000041039 20 1 -0.000012523 0.000063761 -0.000013562 21 1 0.000001120 -0.000024810 -0.000016328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823434 RMS 0.000162114 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 484.9141169978 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-77271/392/Gau-380464.chk" B after Tr= 0.000049 -0.000000 0.000049 Rot= 1.000000 0.000032 -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) = -626.034854116 A.U. after 7 cycles NFock= 7 Conv=0.61D-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 0.51330175D+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 1.11D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.83D-07 4.61D-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 4.91D-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= 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 -- -66.10935 -24.64787 -10.17208 -10.17103 -10.16590 Alpha occ. eigenvalues -- -10.16080 -10.15281 -10.15268 -5.27935 -3.64014 Alpha occ. eigenvalues -- -3.63666 -3.63594 -1.16472 -0.80781 -0.76025 Alpha occ. eigenvalues -- -0.71213 -0.65214 -0.62016 -0.57014 -0.51458 Alpha occ. eigenvalues -- -0.47210 -0.46758 -0.44910 -0.44081 -0.43055 Alpha occ. eigenvalues -- -0.41328 -0.40900 -0.39078 -0.37101 -0.36565 Alpha occ. eigenvalues -- -0.35561 -0.35479 -0.34014 -0.33076 -0.28816 Alpha occ. eigenvalues -- -0.28381 Alpha virt. eigenvalues -- -0.00747 0.00509 0.01397 0.01887 0.03324 Alpha virt. eigenvalues -- 0.03656 0.04071 0.05094 0.05550 0.05893 Alpha virt. eigenvalues -- 0.06271 0.07218 0.08216 0.08562 0.08834 Alpha virt. eigenvalues -- 0.09916 0.10343 0.10752 0.11363 0.11574 Alpha virt. eigenvalues -- 0.11922 0.12470 0.12823 0.13472 0.14437 Alpha virt. eigenvalues -- 0.14674 0.15236 0.15680 0.16232 0.16393 Alpha virt. eigenvalues -- 0.17198 0.18175 0.20079 0.20551 0.20805 Alpha virt. eigenvalues -- 0.21155 0.22843 0.22938 0.24352 0.24919 Alpha virt. eigenvalues -- 0.25706 0.26261 0.26759 0.28075 0.29508 Alpha virt. eigenvalues -- 0.30323 0.30513 0.30931 0.32900 0.33445 Alpha virt. eigenvalues -- 0.33973 0.35522 0.36192 0.36938 0.37657 Alpha virt. eigenvalues -- 0.39798 0.41169 0.42061 0.42238 0.43503 Alpha virt. eigenvalues -- 0.44436 0.46191 0.46714 0.47210 0.48896 Alpha virt. eigenvalues -- 0.51206 0.51345 0.52123 0.54717 0.55190 Alpha virt. eigenvalues -- 0.55725 0.57296 0.58162 0.60226 0.60989 Alpha virt. eigenvalues -- 0.62156 0.63012 0.63690 0.63857 0.65061 Alpha virt. eigenvalues -- 0.66355 0.67081 0.67318 0.70535 0.70844 Alpha virt. eigenvalues -- 0.71889 0.72286 0.73401 0.74248 0.75125 Alpha virt. eigenvalues -- 0.75453 0.76386 0.77427 0.80269 0.80928 Alpha virt. eigenvalues -- 0.83211 0.85825 0.86583 0.88239 0.89277 Alpha virt. eigenvalues -- 0.92264 0.94093 0.95500 0.97471 0.98400 Alpha virt. eigenvalues -- 1.03981 1.05346 1.06666 1.08549 1.09045 Alpha virt. eigenvalues -- 1.13116 1.14731 1.15521 1.18227 1.18964 Alpha virt. eigenvalues -- 1.23322 1.23888 1.25458 1.27059 1.28435 Alpha virt. eigenvalues -- 1.29367 1.31060 1.32936 1.35467 1.36881 Alpha virt. eigenvalues -- 1.38134 1.38557 1.39953 1.43558 1.44065 Alpha virt. eigenvalues -- 1.46135 1.47691 1.48673 1.51019 1.52514 Alpha virt. eigenvalues -- 1.57127 1.65102 1.68294 1.69497 1.72931 Alpha virt. eigenvalues -- 1.73758 1.77971 1.80038 1.80518 1.82407 Alpha virt. eigenvalues -- 1.84273 1.86680 1.87278 1.88388 1.89890 Alpha virt. eigenvalues -- 1.91650 1.93580 1.98018 1.99898 2.02123 Alpha virt. eigenvalues -- 2.02871 2.07625 2.09200 2.11986 2.14091 Alpha virt. eigenvalues -- 2.16146 2.18107 2.19687 2.21548 2.22865 Alpha virt. eigenvalues -- 2.23699 2.25753 2.27117 2.28588 2.30685 Alpha virt. eigenvalues -- 2.32584 2.33642 2.34995 2.37581 2.38614 Alpha virt. eigenvalues -- 2.39610 2.42687 2.43700 2.46498 2.47301 Alpha virt. eigenvalues -- 2.51767 2.56445 2.57189 2.60914 2.64478 Alpha virt. eigenvalues -- 2.70424 2.73803 2.75533 2.76781 2.78080 Alpha virt. eigenvalues -- 2.80024 2.80928 2.81553 2.83461 2.84848 Alpha virt. eigenvalues -- 2.87075 2.90086 2.91205 2.98190 3.03608 Alpha virt. eigenvalues -- 3.12003 3.20641 3.21836 3.23705 3.26774 Alpha virt. eigenvalues -- 3.27621 3.28660 3.29450 3.32898 3.35963 Alpha virt. eigenvalues -- 3.40578 3.41891 3.43984 3.44736 3.47407 Alpha virt. eigenvalues -- 3.49541 3.51082 3.52597 3.54715 3.55446 Alpha virt. eigenvalues -- 3.55909 3.58758 3.60678 3.60851 3.63589 Alpha virt. eigenvalues -- 3.65356 3.65853 3.69935 3.72984 3.73956 Alpha virt. eigenvalues -- 3.80051 3.81691 3.85891 3.90893 3.93748 Alpha virt. eigenvalues -- 4.18895 4.19708 4.21161 4.23234 4.23815 Alpha virt. eigenvalues -- 4.27779 4.31070 4.39644 4.41588 4.42195 Alpha virt. eigenvalues -- 4.46360 5.97232 6.40391 6.43800 6.49435 Alpha virt. eigenvalues -- 9.10150 9.10293 9.23268 9.27057 9.46447 Alpha virt. eigenvalues -- 11.54718 11.66515 11.74046 23.85177 23.89519 Alpha virt. eigenvalues -- 23.96532 23.99451 24.01478 24.04334 66.89340 Alpha virt. eigenvalues -- 141.47446 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.759297 0.239377 0.012853 -0.052544 0.042359 -0.024084 2 Si 0.239377 11.529131 0.297600 -0.063535 -0.042760 0.001712 3 C 0.012853 0.297600 5.731506 0.091884 -0.065970 0.012236 4 C -0.052544 -0.063535 0.091884 5.301655 0.125139 -0.032699 5 C 0.042359 -0.042760 -0.065970 0.125139 5.382474 0.399077 6 H -0.024084 0.001712 0.012236 -0.032699 0.399077 0.608598 7 H -0.081853 0.018611 -0.009851 -0.049489 0.463948 -0.040315 8 H -0.008198 0.014282 -0.069946 0.453247 -0.054387 -0.008753 9 H 0.018821 0.003603 -0.018941 0.396449 -0.042611 -0.000693 10 H -0.015349 -0.006520 0.400799 -0.056575 0.020386 -0.000147 11 H 0.000969 -0.034185 0.383606 -0.018005 0.013523 -0.000184 12 F 0.048808 0.290757 0.017288 -0.008119 -0.025233 -0.000070 13 C -0.029600 0.267665 -0.077476 0.071161 -0.017292 -0.000999 14 C 0.042950 -0.112592 -0.003855 0.004108 -0.016748 -0.000152 15 H -0.001446 -0.002879 -0.000626 -0.000456 -0.000467 0.000001 16 H 0.000485 0.007096 0.000730 0.000305 -0.000071 -0.000000 17 H -0.004956 0.000112 -0.001990 -0.000493 0.001938 0.000007 18 H -0.000459 -0.031417 -0.010876 0.001021 0.001517 0.000008 19 H -0.000934 0.001356 0.007494 -0.006315 -0.001744 0.000031 20 H 0.396743 -0.029310 -0.001217 0.014048 -0.015798 -0.001320 21 H 0.374051 -0.010492 -0.014339 0.013385 -0.035455 -0.012350 7 8 9 10 11 12 1 C -0.081853 -0.008198 0.018821 -0.015349 0.000969 0.048808 2 Si 0.018611 0.014282 0.003603 -0.006520 -0.034185 0.290757 3 C -0.009851 -0.069946 -0.018941 0.400799 0.383606 0.017288 4 C -0.049489 0.453247 0.396449 -0.056575 -0.018005 -0.008119 5 C 0.463948 -0.054387 -0.042611 0.020386 0.013523 -0.025233 6 H -0.040315 -0.008753 -0.000693 -0.000147 -0.000184 -0.000070 7 H 0.588018 0.007953 -0.007883 0.000808 -0.000244 -0.000654 8 H 0.007953 0.604368 -0.040345 0.007611 -0.010722 -0.000153 9 H -0.007883 -0.040345 0.605064 -0.011616 -0.000675 -0.000045 10 H 0.000808 0.007611 -0.011616 0.562825 -0.030019 -0.001529 11 H -0.000244 -0.010722 -0.000675 -0.030019 0.574795 0.000661 12 F -0.000654 -0.000153 -0.000045 -0.001529 0.000661 9.252830 13 C 0.000843 -0.001111 -0.001457 -0.001286 0.001467 -0.023392 14 C -0.000691 -0.000119 0.000349 -0.001722 0.002814 -0.020184 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 -0.000506 18 H 0.000003 0.000057 -0.000001 0.000027 0.001406 -0.003718 19 H 0.000001 0.000168 0.000021 0.000037 0.000433 0.002362 20 H -0.008424 -0.000140 -0.000178 0.000020 0.000007 -0.002583 21 H 0.007520 0.001013 -0.000136 -0.000137 -0.000177 0.000631 13 14 15 16 17 18 1 C -0.029600 0.042950 -0.001446 0.000485 -0.004956 -0.000459 2 Si 0.267665 -0.112592 -0.002879 0.007096 0.000112 -0.031417 3 C -0.077476 -0.003855 -0.000626 0.000730 -0.001990 -0.010876 4 C 0.071161 0.004108 -0.000456 0.000305 -0.000493 0.001021 5 C -0.017292 -0.016748 -0.000467 -0.000071 0.001938 0.001517 6 H -0.000999 -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 -0.001111 -0.000119 0.000003 -0.000001 0.000010 0.000057 9 H -0.001457 0.000349 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001286 -0.001722 0.000006 0.000004 0.000001 0.000027 11 H 0.001467 0.002814 0.000005 -0.000015 0.000015 0.001406 12 F -0.023392 -0.020184 0.003305 -0.000235 -0.000506 -0.003718 13 C 5.537369 0.073394 -0.069330 -0.028720 -0.045870 0.413395 14 C 0.073394 5.338639 0.444989 0.396205 0.415673 -0.026865 15 H -0.069330 0.444989 0.548019 -0.031153 -0.031765 -0.005126 16 H -0.028720 0.396205 -0.031153 0.586934 -0.032760 -0.007430 17 H -0.045870 0.415673 -0.031765 -0.032760 0.577176 0.007492 18 H 0.413395 -0.026865 -0.005126 -0.007430 0.007492 0.572399 19 H 0.377896 -0.039572 0.007420 -0.007814 -0.005846 -0.035240 20 H -0.004145 0.001955 0.000072 0.000009 -0.000203 -0.000100 21 H 0.009813 -0.002916 0.000086 -0.000100 0.000590 -0.000046 19 20 21 1 C -0.000934 0.396743 0.374051 2 Si 0.001356 -0.029310 -0.010492 3 C 0.007494 -0.001217 -0.014339 4 C -0.006315 0.014048 0.013385 5 C -0.001744 -0.015798 -0.035455 6 H 0.000031 -0.001320 -0.012350 7 H 0.000001 -0.008424 0.007520 8 H 0.000168 -0.000140 0.001013 9 H 0.000021 -0.000178 -0.000136 10 H 0.000037 0.000020 -0.000137 11 H 0.000433 0.000007 -0.000177 12 F 0.002362 -0.002583 0.000631 13 C 0.377896 -0.004145 0.009813 14 C -0.039572 0.001955 -0.002916 15 H 0.007420 0.000072 0.000086 16 H -0.007814 0.000009 -0.000100 17 H -0.005846 -0.000203 0.000590 18 H -0.035240 -0.000100 -0.000046 19 H 0.579722 0.000099 -0.000067 20 H 0.000099 0.561044 -0.031834 21 H -0.000067 -0.031834 0.577998 Mulliken charges: 1 1 C -0.717292 2 Si 1.662389 3 C -0.680911 4 C -0.184172 5 C -0.131827 6 H 0.100094 7 H 0.111690 8 H 0.105163 9 H 0.100273 10 H 0.132374 11 H 0.114526 12 F -0.530221 13 C -0.452324 14 C -0.495661 15 H 0.139336 16 H 0.116533 17 H 0.121369 18 H 0.123952 19 H 0.120490 20 H 0.121256 21 H 0.122962 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473074 2 Si 1.662389 3 C -0.434010 4 C 0.021264 5 C 0.079957 12 F -0.530221 13 C -0.207882 14 C -0.118423 APT charges: 1 1 C -0.293836 2 Si 1.581196 3 C -0.292194 4 C 0.115457 5 C 0.120316 6 H -0.059602 7 H -0.039939 8 H -0.044750 9 H -0.054508 10 H -0.019601 11 H -0.002504 12 F -0.695662 13 C -0.276124 14 C 0.091002 15 H -0.007657 16 H -0.046777 17 H -0.015222 18 H -0.026325 19 H -0.013986 20 H -0.008651 21 H -0.010634 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313121 2 Si 1.581196 3 C -0.314299 4 C 0.016199 5 C 0.020775 12 F -0.695662 13 C -0.316435 14 C 0.021346 Electronic spatial extent (au): = 1312.8574 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3977 Y= 0.4967 Z= -1.7665 Tot= 1.8776 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2802 YY= -57.9058 ZZ= -60.6593 XY= 0.3493 XZ= -1.9429 YZ= 1.3258 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3349 YY= 0.7093 ZZ= -2.0442 XY= 0.3493 XZ= -1.9429 YZ= 1.3258 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0406 YYY= -6.4911 ZZZ= 4.9763 XYY= 2.0991 XXY= -3.2750 XXZ= 4.4446 XZZ= -1.2566 YZZ= 2.0498 YYZ= 3.0947 XYZ= 2.4011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.5449 YYYY= -363.3950 ZZZZ= -289.0460 XXXY= -7.3565 XXXZ= 4.0109 YYYX= -6.3057 YYYZ= -8.8712 ZZZX= 2.3453 ZZZY= -3.1537 XXYY= -256.2500 XXZZ= -242.1199 YYZZ= -107.1675 XXYZ= -5.0757 YYXZ= 1.7038 ZZXY= 1.3815 N-N= 4.849141169978D+02 E-N=-2.446175830577D+03 KE= 6.240379234834D+02 Exact polarizability: 108.080 0.768 88.513 -0.643 2.806 80.908 Approx polarizability: 132.845 -0.463 124.789 -0.224 0.459 122.115 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 0.000083461 -0.000271790 -0.000169663 2 14 0.000826818 0.000681251 -0.000006426 3 6 -0.000355458 -0.000211256 0.000135851 4 6 -0.000152577 -0.000026194 0.000071755 5 6 -0.000039237 -0.000097684 -0.000014569 6 1 0.000026350 0.000007633 -0.000018467 7 1 -0.000011933 0.000021545 0.000004089 8 1 0.000066914 0.000015265 0.000023533 9 1 -0.000031251 0.000037672 -0.000073639 10 1 -0.000029682 -0.000091287 -0.000048288 11 1 -0.000012569 0.000054981 -0.000043254 12 9 -0.000076893 -0.000038004 -0.000164886 13 6 -0.000100522 -0.000025742 0.000269252 14 6 -0.000106052 -0.000057304 0.000018635 15 1 0.000013646 0.000021965 0.000000591 16 1 -0.000023264 -0.000010339 -0.000016272 17 1 -0.000017493 -0.000006996 -0.000018389 18 1 -0.000027414 -0.000004706 -0.000024692 19 1 -0.000042268 0.000041446 0.000041957 20 1 0.000011453 -0.000064878 0.000014384 21 1 -0.000002029 0.000024419 0.000018497 ------------------------------------------------------------------- Cartesian Forces: Max 0.000826818 RMS 0.000162604 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 484.9680242666 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-77271/392/Gau-380464.chk" B after Tr= 0.000028 0.000049 -0.000076 Rot= 1.000000 -0.000004 -0.000006 -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) = -626.034853998 A.U. after 7 cycles NFock= 7 Conv=0.70D-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 0.52010552D+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 1.14D-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= 2.27D-13 4.92D-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= 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 -- -66.10921 -24.64789 -10.17201 -10.17106 -10.16593 Alpha occ. eigenvalues -- -10.16079 -10.15285 -10.15255 -5.27924 -3.64003 Alpha occ. eigenvalues -- -3.63655 -3.63582 -1.16497 -0.80781 -0.76026 Alpha occ. eigenvalues -- -0.71210 -0.65213 -0.62016 -0.57013 -0.51467 Alpha occ. eigenvalues -- -0.47214 -0.46757 -0.44914 -0.44091 -0.43059 Alpha occ. eigenvalues -- -0.41337 -0.40907 -0.39082 -0.37098 -0.36563 Alpha occ. eigenvalues -- -0.35558 -0.35477 -0.34009 -0.33075 -0.28821 Alpha occ. eigenvalues -- -0.28377 Alpha virt. eigenvalues -- -0.00749 0.00511 0.01398 0.01890 0.03327 Alpha virt. eigenvalues -- 0.03655 0.04072 0.05094 0.05546 0.05899 Alpha virt. eigenvalues -- 0.06267 0.07220 0.08214 0.08563 0.08836 Alpha virt. eigenvalues -- 0.09910 0.10344 0.10767 0.11365 0.11570 Alpha virt. eigenvalues -- 0.11920 0.12470 0.12820 0.13471 0.14438 Alpha virt. eigenvalues -- 0.14675 0.15240 0.15685 0.16233 0.16403 Alpha virt. eigenvalues -- 0.17195 0.18169 0.20082 0.20552 0.20807 Alpha virt. eigenvalues -- 0.21162 0.22857 0.22946 0.24347 0.24924 Alpha virt. eigenvalues -- 0.25706 0.26263 0.26755 0.28078 0.29525 Alpha virt. eigenvalues -- 0.30317 0.30513 0.30923 0.32899 0.33465 Alpha virt. eigenvalues -- 0.33971 0.35538 0.36188 0.36951 0.37652 Alpha virt. eigenvalues -- 0.39798 0.41181 0.42068 0.42225 0.43501 Alpha virt. eigenvalues -- 0.44432 0.46190 0.46720 0.47219 0.48903 Alpha virt. eigenvalues -- 0.51198 0.51348 0.52132 0.54721 0.55176 Alpha virt. eigenvalues -- 0.55721 0.57303 0.58157 0.60235 0.60992 Alpha virt. eigenvalues -- 0.62142 0.62993 0.63689 0.63858 0.65079 Alpha virt. eigenvalues -- 0.66343 0.67077 0.67339 0.70535 0.70842 Alpha virt. eigenvalues -- 0.71905 0.72291 0.73414 0.74260 0.75121 Alpha virt. eigenvalues -- 0.75445 0.76378 0.77467 0.80260 0.80943 Alpha virt. eigenvalues -- 0.83236 0.85833 0.86589 0.88259 0.89275 Alpha virt. eigenvalues -- 0.92257 0.94042 0.95538 0.97487 0.98401 Alpha virt. eigenvalues -- 1.04020 1.05339 1.06662 1.08580 1.09037 Alpha virt. eigenvalues -- 1.13126 1.14703 1.15512 1.18229 1.18943 Alpha virt. eigenvalues -- 1.23330 1.23891 1.25457 1.27058 1.28442 Alpha virt. eigenvalues -- 1.29371 1.31069 1.32933 1.35492 1.36865 Alpha virt. eigenvalues -- 1.38140 1.38584 1.39952 1.43555 1.44073 Alpha virt. eigenvalues -- 1.46144 1.47705 1.48680 1.51038 1.52523 Alpha virt. eigenvalues -- 1.57093 1.65109 1.68304 1.69472 1.73000 Alpha virt. eigenvalues -- 1.73747 1.77967 1.80031 1.80527 1.82429 Alpha virt. eigenvalues -- 1.84297 1.86677 1.87275 1.88399 1.89878 Alpha virt. eigenvalues -- 1.91642 1.93562 1.97980 1.99885 2.02057 Alpha virt. eigenvalues -- 2.02903 2.07590 2.09236 2.12048 2.14108 Alpha virt. eigenvalues -- 2.16181 2.18079 2.19713 2.21550 2.22835 Alpha virt. eigenvalues -- 2.23697 2.25765 2.27152 2.28582 2.30695 Alpha virt. eigenvalues -- 2.32579 2.33657 2.35007 2.37583 2.38632 Alpha virt. eigenvalues -- 2.39603 2.42710 2.43684 2.46528 2.47264 Alpha virt. eigenvalues -- 2.51809 2.56428 2.57183 2.60909 2.64474 Alpha virt. eigenvalues -- 2.70422 2.73793 2.75566 2.76792 2.78109 Alpha virt. eigenvalues -- 2.80016 2.80953 2.81526 2.83510 2.84817 Alpha virt. eigenvalues -- 2.87171 2.90177 2.91206 2.98218 3.03631 Alpha virt. eigenvalues -- 3.12007 3.20660 3.21832 3.23693 3.26795 Alpha virt. eigenvalues -- 3.27606 3.28648 3.29453 3.32896 3.35931 Alpha virt. eigenvalues -- 3.40638 3.41844 3.44072 3.44730 3.47453 Alpha virt. eigenvalues -- 3.49576 3.51067 3.52569 3.54710 3.55485 Alpha virt. eigenvalues -- 3.55907 3.58768 3.60671 3.60852 3.63612 Alpha virt. eigenvalues -- 3.65312 3.65843 3.69928 3.72960 3.73946 Alpha virt. eigenvalues -- 3.80101 3.81724 3.85863 3.90909 3.93750 Alpha virt. eigenvalues -- 4.18893 4.19723 4.21146 4.23260 4.23785 Alpha virt. eigenvalues -- 4.27792 4.31091 4.39642 4.41589 4.42229 Alpha virt. eigenvalues -- 4.46354 5.97241 6.40397 6.43810 6.49434 Alpha virt. eigenvalues -- 9.10155 9.10304 9.23291 9.27073 9.46538 Alpha virt. eigenvalues -- 11.54737 11.66578 11.74074 23.85179 23.89518 Alpha virt. eigenvalues -- 23.96534 23.99472 24.01466 24.04333 66.89368 Alpha virt. eigenvalues -- 141.47496 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.760593 0.239006 0.013640 -0.053427 0.042734 -0.024205 2 Si 0.239006 11.527941 0.298084 -0.063202 -0.043276 0.001697 3 C 0.013640 0.298084 5.728805 0.093004 -0.066900 0.012198 4 C -0.053427 -0.063202 0.093004 5.300633 0.125515 -0.032651 5 C 0.042734 -0.043276 -0.066900 0.125515 5.383148 0.399183 6 H -0.024205 0.001697 0.012198 -0.032651 0.399183 0.608672 7 H -0.081709 0.018616 -0.009769 -0.049523 0.463789 -0.040312 8 H -0.008191 0.014245 -0.069975 0.453371 -0.054521 -0.008780 9 H 0.018807 0.003642 -0.018867 0.396452 -0.042667 -0.000693 10 H -0.015173 -0.006699 0.400869 -0.056309 0.020201 -0.000147 11 H 0.000950 -0.034267 0.383707 -0.018236 0.013614 -0.000186 12 F 0.049226 0.290052 0.017371 -0.008145 -0.025367 -0.000070 13 C -0.029991 0.268818 -0.076977 0.070724 -0.016965 -0.000996 14 C 0.043007 -0.112400 -0.003676 0.004120 -0.016782 -0.000152 15 H -0.001392 -0.002867 -0.000611 -0.000457 -0.000473 0.000001 16 H 0.000488 0.007067 0.000725 0.000306 -0.000074 -0.000000 17 H -0.005037 0.000005 -0.002017 -0.000484 0.001962 0.000007 18 H -0.000438 -0.031278 -0.010859 0.001036 0.001491 0.000008 19 H -0.000964 0.001215 0.007450 -0.006298 -0.001779 0.000031 20 H 0.396484 -0.029284 -0.001275 0.014113 -0.015648 -0.001327 21 H 0.373926 -0.010410 -0.014393 0.013495 -0.035617 -0.012392 7 8 9 10 11 12 1 C -0.081709 -0.008191 0.018807 -0.015173 0.000950 0.049226 2 Si 0.018616 0.014245 0.003642 -0.006699 -0.034267 0.290052 3 C -0.009769 -0.069975 -0.018867 0.400869 0.383707 0.017371 4 C -0.049523 0.453371 0.396452 -0.056309 -0.018236 -0.008145 5 C 0.463789 -0.054521 -0.042667 0.020201 0.013614 -0.025367 6 H -0.040312 -0.008780 -0.000693 -0.000147 -0.000186 -0.000070 7 H 0.587941 0.007959 -0.007839 0.000809 -0.000247 -0.000651 8 H 0.007959 0.604571 -0.040334 0.007612 -0.010812 -0.000155 9 H -0.007839 -0.040334 0.604920 -0.011549 -0.000664 -0.000045 10 H 0.000809 0.007612 -0.011549 0.563073 -0.030073 -0.001564 11 H -0.000247 -0.010812 -0.000664 -0.030073 0.575099 0.000667 12 F -0.000651 -0.000155 -0.000045 -0.001564 0.000667 9.254089 13 C 0.000840 -0.001106 -0.001450 -0.001234 0.001471 -0.023681 14 C -0.000692 -0.000121 0.000348 -0.001704 0.002817 -0.020108 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 -0.000235 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000515 18 H 0.000003 0.000057 -0.000001 0.000028 0.001409 -0.003703 19 H 0.000001 0.000169 0.000022 0.000037 0.000431 0.002378 20 H -0.008398 -0.000138 -0.000177 0.000020 0.000007 -0.002611 21 H 0.007515 0.001012 -0.000134 -0.000137 -0.000178 0.000633 13 14 15 16 17 18 1 C -0.029991 0.043007 -0.001392 0.000488 -0.005037 -0.000438 2 Si 0.268818 -0.112400 -0.002867 0.007067 0.000005 -0.031278 3 C -0.076977 -0.003676 -0.000611 0.000725 -0.002017 -0.010859 4 C 0.070724 0.004120 -0.000457 0.000306 -0.000484 0.001036 5 C -0.016965 -0.016782 -0.000473 -0.000074 0.001962 0.001491 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 -0.001106 -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 -0.001234 -0.001704 0.000006 0.000004 0.000001 0.000028 11 H 0.001471 0.002817 0.000005 -0.000015 0.000015 0.001409 12 F -0.023681 -0.020108 0.003283 -0.000235 -0.000515 -0.003703 13 C 5.536488 0.072937 -0.069271 -0.028824 -0.045772 0.413074 14 C 0.072937 5.338402 0.444891 0.396356 0.415736 -0.026460 15 H -0.069271 0.444891 0.548064 -0.031171 -0.031792 -0.005009 16 H -0.028824 0.396356 -0.031171 0.586887 -0.032744 -0.007417 17 H -0.045772 0.415736 -0.031792 -0.032744 0.577291 0.007476 18 H 0.413074 -0.026460 -0.005009 -0.007417 0.007476 0.572258 19 H 0.378313 -0.039964 0.007432 -0.007810 -0.005982 -0.035225 20 H -0.004140 0.001965 0.000071 0.000009 -0.000203 -0.000099 21 H 0.009797 -0.002931 0.000087 -0.000100 0.000600 -0.000047 19 20 21 1 C -0.000964 0.396484 0.373926 2 Si 0.001215 -0.029284 -0.010410 3 C 0.007450 -0.001275 -0.014393 4 C -0.006298 0.014113 0.013495 5 C -0.001779 -0.015648 -0.035617 6 H 0.000031 -0.001327 -0.012392 7 H 0.000001 -0.008398 0.007515 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 0.000431 0.000007 -0.000178 12 F 0.002378 -0.002611 0.000633 13 C 0.378313 -0.004140 0.009797 14 C -0.039964 0.001965 -0.002931 15 H 0.007432 0.000071 0.000087 16 H -0.007810 0.000009 -0.000100 17 H -0.005982 -0.000203 0.000600 18 H -0.035225 -0.000099 -0.000047 19 H 0.579792 0.000101 -0.000058 20 H 0.000101 0.560945 -0.031776 21 H -0.000058 -0.031776 0.577939 Mulliken charges: 1 1 C -0.718335 2 Si 1.663296 3 C -0.680534 4 C -0.184037 5 C -0.131569 6 H 0.100113 7 H 0.111658 8 H 0.105127 9 H 0.100230 10 H 0.131929 11 H 0.114486 12 F -0.530847 13 C -0.452053 14 C -0.495588 15 H 0.139197 16 H 0.116552 17 H 0.121439 18 H 0.123695 19 H 0.120709 20 H 0.121363 21 H 0.123169 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473803 2 Si 1.663296 3 C -0.434119 4 C 0.021320 5 C 0.080203 12 F -0.530847 13 C -0.207649 14 C -0.118401 APT charges: 1 1 C -0.294575 2 Si 1.581324 3 C -0.291468 4 C 0.115245 5 C 0.120529 6 H -0.059645 7 H -0.039914 8 H -0.044814 9 H -0.054419 10 H -0.019727 11 H -0.002873 12 F -0.695672 13 C -0.276113 14 C 0.090980 15 H -0.007753 16 H -0.046790 17 H -0.015239 18 H -0.026034 19 H -0.014159 20 H -0.008440 21 H -0.010443 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313459 2 Si 1.581324 3 C -0.314069 4 C 0.016012 5 C 0.020970 12 F -0.695672 13 C -0.316306 14 C 0.021199 Electronic spatial extent (au): = 1312.7010 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3946 Y= 0.5078 Z= -1.7634 Tot= 1.8770 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2830 YY= -57.9084 ZZ= -60.6519 XY= 0.3471 XZ= -1.9429 YZ= 1.3229 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3314 YY= 0.7060 ZZ= -2.0375 XY= 0.3471 XZ= -1.9429 YZ= 1.3229 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0428 YYY= -6.4718 ZZZ= 5.0335 XYY= 2.1111 XXY= -3.2732 XXZ= 4.4503 XZZ= -1.2421 YZZ= 2.0583 YYZ= 3.1044 XYZ= 2.4078 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.5400 YYYY= -363.3078 ZZZZ= -288.9560 XXXY= -7.4004 XXXZ= 4.0164 YYYX= -6.4433 YYYZ= -8.9133 ZZZX= 2.3637 ZZZY= -3.1938 XXYY= -256.2685 XXZZ= -242.0924 YYZZ= -107.1133 XXYZ= -5.0584 YYXZ= 1.6644 ZZXY= 1.3432 N-N= 4.849680242666D+02 E-N=-2.446286170222D+03 KE= 6.240405166941D+02 Exact polarizability: 108.081 0.783 88.498 -0.643 2.811 80.894 Approx polarizability: 132.854 -0.442 124.759 -0.225 0.469 122.089 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 -0.000111268 0.000130109 -0.000237954 2 14 0.000567546 -0.000267565 -0.000405931 3 6 -0.000005654 -0.000102947 -0.000069942 4 6 0.000008922 0.000075821 0.000065119 5 6 -0.000066702 0.000084186 -0.000016922 6 1 -0.000030145 -0.000006495 0.000016129 7 1 0.000024791 -0.000000746 0.000005930 8 1 0.000005178 0.000009844 0.000006463 9 1 0.000001463 0.000002741 -0.000002956 10 1 0.000002018 0.000001243 0.000002622 11 1 -0.000036256 -0.000016674 -0.000009133 12 9 0.000078284 -0.000141670 0.000493156 13 6 -0.000304194 0.000395447 -0.000019389 14 6 -0.000130824 -0.000011505 -0.000023384 15 1 -0.000030980 -0.000072831 -0.000013669 16 1 -0.000013355 -0.000049156 0.000002169 17 1 0.000068808 0.000020624 0.000044426 18 1 -0.000020121 0.000033873 0.000149054 19 1 0.000013703 -0.000107040 -0.000037761 20 1 -0.000014651 -0.000050949 0.000024734 21 1 -0.000006563 0.000073689 0.000027239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000567546 RMS 0.000142801 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 484.9091622293 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-77271/392/Gau-380464.chk" B after Tr= -0.000028 -0.000049 0.000076 Rot= 1.000000 0.000004 0.000006 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) = -626.034853991 A.U. after 7 cycles NFock= 7 Conv=0.70D-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 0.51320879D+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= 1.67D-04 1.22D-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= 2.28D-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= 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 -- -66.10939 -24.64785 -10.17193 -10.17093 -10.16603 Alpha occ. eigenvalues -- -10.16084 -10.15275 -10.15265 -5.27938 -3.64016 Alpha occ. eigenvalues -- -3.63669 -3.63596 -1.16458 -0.80767 -0.76062 Alpha occ. eigenvalues -- -0.71196 -0.65207 -0.62037 -0.57000 -0.51453 Alpha occ. eigenvalues -- -0.47199 -0.46746 -0.44934 -0.44090 -0.43045 Alpha occ. eigenvalues -- -0.41323 -0.40901 -0.39091 -0.37102 -0.36566 Alpha occ. eigenvalues -- -0.35569 -0.35467 -0.34008 -0.33062 -0.28834 Alpha occ. eigenvalues -- -0.28367 Alpha virt. eigenvalues -- -0.00749 0.00507 0.01395 0.01890 0.03325 Alpha virt. eigenvalues -- 0.03658 0.04072 0.05093 0.05549 0.05889 Alpha virt. eigenvalues -- 0.06265 0.07215 0.08215 0.08564 0.08830 Alpha virt. eigenvalues -- 0.09913 0.10349 0.10756 0.11359 0.11569 Alpha virt. eigenvalues -- 0.11926 0.12467 0.12826 0.13474 0.14438 Alpha virt. eigenvalues -- 0.14669 0.15239 0.15687 0.16230 0.16385 Alpha virt. eigenvalues -- 0.17200 0.18167 0.20078 0.20542 0.20804 Alpha virt. eigenvalues -- 0.21159 0.22854 0.22936 0.24354 0.24938 Alpha virt. eigenvalues -- 0.25710 0.26260 0.26763 0.28085 0.29523 Alpha virt. eigenvalues -- 0.30326 0.30514 0.30933 0.32899 0.33441 Alpha virt. eigenvalues -- 0.33967 0.35515 0.36195 0.36934 0.37664 Alpha virt. eigenvalues -- 0.39795 0.41173 0.42054 0.42244 0.43501 Alpha virt. eigenvalues -- 0.44419 0.46187 0.46699 0.47212 0.48904 Alpha virt. eigenvalues -- 0.51205 0.51343 0.52132 0.54720 0.55202 Alpha virt. eigenvalues -- 0.55729 0.57288 0.58145 0.60245 0.60990 Alpha virt. eigenvalues -- 0.62163 0.63001 0.63677 0.63863 0.65067 Alpha virt. eigenvalues -- 0.66345 0.67075 0.67302 0.70565 0.70853 Alpha virt. eigenvalues -- 0.71896 0.72303 0.73415 0.74225 0.75114 Alpha virt. eigenvalues -- 0.75441 0.76435 0.77424 0.80266 0.80923 Alpha virt. eigenvalues -- 0.83206 0.85852 0.86585 0.88199 0.89271 Alpha virt. eigenvalues -- 0.92226 0.94100 0.95533 0.97444 0.98446 Alpha virt. eigenvalues -- 1.04000 1.05341 1.06672 1.08548 1.09043 Alpha virt. eigenvalues -- 1.13122 1.14734 1.15542 1.18227 1.18956 Alpha virt. eigenvalues -- 1.23306 1.23891 1.25437 1.27064 1.28441 Alpha virt. eigenvalues -- 1.29366 1.31085 1.32961 1.35460 1.36888 Alpha virt. eigenvalues -- 1.38138 1.38566 1.39962 1.43558 1.44092 Alpha virt. eigenvalues -- 1.46123 1.47663 1.48675 1.51032 1.52494 Alpha virt. eigenvalues -- 1.57156 1.65111 1.68280 1.69492 1.72927 Alpha virt. eigenvalues -- 1.73817 1.77937 1.80018 1.80551 1.82427 Alpha virt. eigenvalues -- 1.84285 1.86707 1.87274 1.88343 1.89874 Alpha virt. eigenvalues -- 1.91721 1.93562 1.98068 1.99884 2.02078 Alpha virt. eigenvalues -- 2.02915 2.07616 2.09179 2.11957 2.14055 Alpha virt. eigenvalues -- 2.16115 2.18129 2.19655 2.21548 2.22870 Alpha virt. eigenvalues -- 2.23689 2.25738 2.27142 2.28574 2.30690 Alpha virt. eigenvalues -- 2.32580 2.33630 2.35011 2.37576 2.38635 Alpha virt. eigenvalues -- 2.39603 2.42681 2.43714 2.46487 2.47333 Alpha virt. eigenvalues -- 2.51813 2.56398 2.57207 2.60889 2.64465 Alpha virt. eigenvalues -- 2.70405 2.73796 2.75523 2.76761 2.78106 Alpha virt. eigenvalues -- 2.80009 2.80941 2.81559 2.83453 2.84847 Alpha virt. eigenvalues -- 2.87053 2.90065 2.91215 2.98233 3.03569 Alpha virt. eigenvalues -- 3.12054 3.20630 3.21782 3.23719 3.26764 Alpha virt. eigenvalues -- 3.27666 3.28692 3.29464 3.32931 3.36013 Alpha virt. eigenvalues -- 3.40545 3.41925 3.43967 3.44730 3.47368 Alpha virt. eigenvalues -- 3.49555 3.51090 3.52634 3.54731 3.55474 Alpha virt. eigenvalues -- 3.55923 3.58784 3.60688 3.60855 3.63595 Alpha virt. eigenvalues -- 3.65385 3.65882 3.69911 3.72934 3.73968 Alpha virt. eigenvalues -- 3.80071 3.81740 3.85871 3.90945 3.93742 Alpha virt. eigenvalues -- 4.18911 4.19701 4.21142 4.23212 4.23809 Alpha virt. eigenvalues -- 4.27818 4.31097 4.39698 4.41681 4.42192 Alpha virt. eigenvalues -- 4.46366 5.97214 6.40384 6.43803 6.49437 Alpha virt. eigenvalues -- 9.10148 9.10288 9.23250 9.27064 9.46394 Alpha virt. eigenvalues -- 11.54689 11.66542 11.74008 23.85186 23.89547 Alpha virt. eigenvalues -- 23.96517 23.99485 24.01478 24.04317 66.89320 Alpha virt. eigenvalues -- 141.47425 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.761665 0.238464 0.014691 -0.054003 0.041757 -0.024188 2 Si 0.238464 11.530626 0.297346 -0.063327 -0.042367 0.001779 3 C 0.014691 0.297346 5.730410 0.092594 -0.067066 0.012118 4 C -0.054003 -0.063327 0.092594 5.301549 0.125177 -0.032579 5 C 0.041757 -0.042367 -0.067066 0.125177 5.383167 0.399115 6 H -0.024188 0.001779 0.012118 -0.032579 0.399115 0.608608 7 H -0.081796 0.018628 -0.009863 -0.049550 0.463948 -0.040306 8 H -0.008282 0.014376 -0.070074 0.453425 -0.054572 -0.008758 9 H 0.018742 0.003692 -0.018896 0.396376 -0.042575 -0.000705 10 H -0.015315 -0.006481 0.400749 -0.056258 0.020218 -0.000147 11 H 0.000960 -0.034161 0.383683 -0.018261 0.013587 -0.000185 12 F 0.049259 0.290884 0.017238 -0.008232 -0.025373 -0.000069 13 C -0.030125 0.267160 -0.077829 0.071318 -0.017287 -0.000999 14 C 0.043051 -0.113090 -0.003787 0.004131 -0.016768 -0.000152 15 H -0.001500 -0.002836 -0.000630 -0.000459 -0.000462 0.000001 16 H 0.000511 0.007062 0.000732 0.000308 -0.000079 -0.000000 17 H -0.005004 0.000220 -0.001986 -0.000495 0.001962 0.000007 18 H -0.000556 -0.031581 -0.010984 0.001031 0.001564 0.000008 19 H -0.000832 0.001462 0.007544 -0.006367 -0.001759 0.000031 20 H 0.396434 -0.029310 -0.001292 0.014190 -0.015679 -0.001310 21 H 0.374071 -0.010585 -0.014193 0.013259 -0.035279 -0.012344 7 8 9 10 11 12 1 C -0.081796 -0.008282 0.018742 -0.015315 0.000960 0.049259 2 Si 0.018628 0.014376 0.003692 -0.006481 -0.034161 0.290884 3 C -0.009863 -0.070074 -0.018896 0.400749 0.383683 0.017238 4 C -0.049550 0.453425 0.396376 -0.056258 -0.018261 -0.008232 5 C 0.463948 -0.054572 -0.042575 0.020218 0.013587 -0.025373 6 H -0.040306 -0.008758 -0.000705 -0.000147 -0.000185 -0.000069 7 H 0.588088 0.007974 -0.007828 0.000819 -0.000245 -0.000651 8 H 0.007974 0.604672 -0.040329 0.007615 -0.010799 -0.000153 9 H -0.007828 -0.040329 0.604979 -0.011530 -0.000674 -0.000046 10 H 0.000819 0.007615 -0.011530 0.563012 -0.030105 -0.001529 11 H -0.000245 -0.010799 -0.000674 -0.030105 0.575142 0.000672 12 F -0.000651 -0.000153 -0.000046 -0.001529 0.000672 9.252320 13 C 0.000839 -0.001150 -0.001456 -0.001284 0.001464 -0.023328 14 C -0.000693 -0.000122 0.000348 -0.001725 0.002829 -0.020265 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 -0.000501 18 H 0.000003 0.000058 -0.000001 0.000030 0.001408 -0.003742 19 H 0.000000 0.000172 0.000022 0.000038 0.000435 0.002355 20 H -0.008503 -0.000141 -0.000179 0.000020 0.000007 -0.002589 21 H 0.007509 0.001013 -0.000134 -0.000135 -0.000175 0.000627 13 14 15 16 17 18 1 C -0.030125 0.043051 -0.001500 0.000511 -0.005004 -0.000556 2 Si 0.267160 -0.113090 -0.002836 0.007062 0.000220 -0.031581 3 C -0.077829 -0.003787 -0.000630 0.000732 -0.001986 -0.010984 4 C 0.071318 0.004131 -0.000459 0.000308 -0.000495 0.001031 5 C -0.017287 -0.016768 -0.000462 -0.000079 0.001962 0.001564 6 H -0.000999 -0.000152 0.000001 -0.000000 0.000007 0.000008 7 H 0.000839 -0.000693 0.000003 -0.000000 0.000006 0.000003 8 H -0.001150 -0.000122 0.000003 -0.000001 0.000010 0.000058 9 H -0.001456 0.000348 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001284 -0.001725 0.000006 0.000004 0.000001 0.000030 11 H 0.001464 0.002829 0.000005 -0.000015 0.000015 0.001408 12 F -0.023328 -0.020265 0.003312 -0.000234 -0.000501 -0.003742 13 C 5.539335 0.072655 -0.069381 -0.028721 -0.045808 0.413738 14 C 0.072655 5.340438 0.445029 0.396201 0.415543 -0.027078 15 H -0.069381 0.445029 0.547883 -0.031139 -0.031730 -0.005182 16 H -0.028721 0.396201 -0.031139 0.586917 -0.032758 -0.007459 17 H -0.045808 0.415543 -0.031730 -0.032758 0.576991 0.007501 18 H 0.413738 -0.027078 -0.005182 -0.007459 0.007501 0.572236 19 H 0.377485 -0.039303 0.007416 -0.007839 -0.005786 -0.035200 20 H -0.004206 0.001978 0.000074 0.000009 -0.000204 -0.000101 21 H 0.009845 -0.002898 0.000086 -0.000100 0.000587 -0.000046 19 20 21 1 C -0.000832 0.396434 0.374071 2 Si 0.001462 -0.029310 -0.010585 3 C 0.007544 -0.001292 -0.014193 4 C -0.006367 0.014190 0.013259 5 C -0.001759 -0.015679 -0.035279 6 H 0.000031 -0.001310 -0.012344 7 H 0.000000 -0.008503 0.007509 8 H 0.000172 -0.000141 0.001013 9 H 0.000022 -0.000179 -0.000134 10 H 0.000038 0.000020 -0.000135 11 H 0.000435 0.000007 -0.000175 12 F 0.002355 -0.002589 0.000627 13 C 0.377485 -0.004206 0.009845 14 C -0.039303 0.001978 -0.002898 15 H 0.007416 0.000074 0.000086 16 H -0.007839 0.000009 -0.000100 17 H -0.005786 -0.000204 0.000587 18 H -0.035200 -0.000101 -0.000046 19 H 0.579462 0.000099 -0.000075 20 H 0.000099 0.561167 -0.031853 21 H -0.000075 -0.031853 0.578025 Mulliken charges: 1 1 C -0.718005 2 Si 1.662038 3 C -0.680504 4 C -0.183828 5 C -0.131231 6 H 0.100074 7 H 0.111617 8 H 0.105066 9 H 0.100194 10 H 0.131996 11 H 0.114413 12 F -0.529952 13 C -0.452266 14 C -0.496322 15 H 0.139501 16 H 0.116603 17 H 0.121428 18 H 0.124353 19 H 0.120640 20 H 0.121390 21 H 0.122795 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473819 2 Si 1.662038 3 C -0.434095 4 C 0.021432 5 C 0.080460 12 F -0.529952 13 C -0.207273 14 C -0.118790 APT charges: 1 1 C -0.293772 2 Si 1.580999 3 C -0.290906 4 C 0.115284 5 C 0.120397 6 H -0.059580 7 H -0.039938 8 H -0.044891 9 H -0.054546 10 H -0.019824 11 H -0.002957 12 F -0.695627 13 C -0.277513 14 C 0.091299 15 H -0.007523 16 H -0.046714 17 H -0.015104 18 H -0.026104 19 H -0.013517 20 H -0.008884 21 H -0.010581 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313237 2 Si 1.580999 3 C -0.313686 4 C 0.015848 5 C 0.020879 12 F -0.695627 13 C -0.317134 14 C 0.021958 Electronic spatial extent (au): = 1312.8053 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3809 Y= 0.5008 Z= -1.7704 Tot= 1.8789 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2651 YY= -57.9169 ZZ= -60.6610 XY= 0.3429 XZ= -1.9486 YZ= 1.3261 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3493 YY= 0.6974 ZZ= -2.0467 XY= 0.3429 XZ= -1.9486 YZ= 1.3261 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1350 YYY= -6.4631 ZZZ= 4.9523 XYY= 2.1295 XXY= -3.2678 XXZ= 4.4343 XZZ= -1.2271 YZZ= 2.0571 YYZ= 3.0866 XYZ= 2.4029 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.3149 YYYY= -363.4712 ZZZZ= -288.9989 XXXY= -7.3944 XXXZ= 3.9154 YYYX= -6.3055 YYYZ= -8.9207 ZZZX= 2.1753 ZZZY= -3.0947 XXYY= -256.2131 XXZZ= -242.1022 YYZZ= -107.1982 XXYZ= -5.0560 YYXZ= 1.6767 ZZXY= 1.3731 N-N= 4.849091622293D+02 E-N=-2.446166752322D+03 KE= 6.240383185961D+02 Exact polarizability: 108.070 0.775 88.522 -0.623 2.801 80.906 Approx polarizability: 132.841 -0.449 124.795 -0.193 0.453 122.115 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 0.000111169 -0.000128483 0.000238720 2 14 -0.000569386 0.000266775 0.000404638 3 6 0.000006056 0.000102906 0.000067711 4 6 -0.000008145 -0.000076310 -0.000064771 5 6 0.000065018 -0.000084480 0.000017210 6 1 0.000030017 0.000004760 -0.000015324 7 1 -0.000024865 -0.000000765 -0.000006905 8 1 -0.000004732 -0.000009496 -0.000007392 9 1 -0.000001479 -0.000003914 0.000001881 10 1 -0.000001378 -0.000002489 -0.000003787 11 1 0.000037158 0.000017142 0.000008082 12 9 -0.000077432 0.000140076 -0.000491602 13 6 0.000305121 -0.000399309 0.000011751 14 6 0.000132232 0.000015430 0.000025961 15 1 0.000029927 0.000074367 0.000012521 16 1 0.000012948 0.000051349 -0.000001169 17 1 -0.000068154 -0.000023166 -0.000042899 18 1 0.000017991 -0.000024829 -0.000150154 19 1 -0.000010947 0.000105666 0.000045313 20 1 0.000013430 0.000049314 -0.000025212 21 1 0.000005452 -0.000074544 -0.000024575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000569386 RMS 0.000142914 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 484.8716599271 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-77271/392/Gau-380464.chk" B after Tr= -0.000108 0.000026 -0.000022 Rot= 1.000000 0.000034 -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) = -626.034853920 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 0.51444806D+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 2.40D-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 4.53D-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 4.89D-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= 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 -- -66.10948 -24.64781 -10.17199 -10.17104 -10.16599 Alpha occ. eigenvalues -- -10.16080 -10.15294 -10.15273 -5.27944 -3.64023 Alpha occ. eigenvalues -- -3.63675 -3.63603 -1.16464 -0.80764 -0.76052 Alpha occ. eigenvalues -- -0.71205 -0.65202 -0.62031 -0.57003 -0.51457 Alpha occ. eigenvalues -- -0.47201 -0.46742 -0.44928 -0.44089 -0.43046 Alpha occ. eigenvalues -- -0.41325 -0.40897 -0.39088 -0.37106 -0.36562 Alpha occ. eigenvalues -- -0.35569 -0.35480 -0.34009 -0.33068 -0.28825 Alpha occ. eigenvalues -- -0.28363 Alpha virt. eigenvalues -- -0.00750 0.00509 0.01397 0.01891 0.03325 Alpha virt. eigenvalues -- 0.03656 0.04071 0.05092 0.05549 0.05895 Alpha virt. eigenvalues -- 0.06266 0.07218 0.08213 0.08565 0.08833 Alpha virt. eigenvalues -- 0.09910 0.10340 0.10760 0.11363 0.11566 Alpha virt. eigenvalues -- 0.11923 0.12469 0.12821 0.13475 0.14442 Alpha virt. eigenvalues -- 0.14666 0.15240 0.15683 0.16230 0.16391 Alpha virt. eigenvalues -- 0.17195 0.18163 0.20076 0.20545 0.20792 Alpha virt. eigenvalues -- 0.21151 0.22845 0.22943 0.24341 0.24921 Alpha virt. eigenvalues -- 0.25701 0.26262 0.26751 0.28075 0.29506 Alpha virt. eigenvalues -- 0.30329 0.30508 0.30927 0.32888 0.33462 Alpha virt. eigenvalues -- 0.33971 0.35512 0.36188 0.36945 0.37651 Alpha virt. eigenvalues -- 0.39798 0.41176 0.42063 0.42224 0.43511 Alpha virt. eigenvalues -- 0.44425 0.46192 0.46700 0.47211 0.48906 Alpha virt. eigenvalues -- 0.51214 0.51347 0.52128 0.54720 0.55177 Alpha virt. eigenvalues -- 0.55716 0.57285 0.58165 0.60246 0.60982 Alpha virt. eigenvalues -- 0.62153 0.62991 0.63675 0.63852 0.65074 Alpha virt. eigenvalues -- 0.66342 0.67069 0.67320 0.70548 0.70845 Alpha virt. eigenvalues -- 0.71894 0.72279 0.73393 0.74232 0.75112 Alpha virt. eigenvalues -- 0.75436 0.76402 0.77431 0.80247 0.80919 Alpha virt. eigenvalues -- 0.83205 0.85833 0.86570 0.88263 0.89258 Alpha virt. eigenvalues -- 0.92225 0.94048 0.95493 0.97466 0.98401 Alpha virt. eigenvalues -- 1.03969 1.05347 1.06646 1.08558 1.09046 Alpha virt. eigenvalues -- 1.13121 1.14704 1.15535 1.18237 1.18951 Alpha virt. eigenvalues -- 1.23322 1.23888 1.25466 1.27065 1.28441 Alpha virt. eigenvalues -- 1.29347 1.31074 1.32924 1.35460 1.36858 Alpha virt. eigenvalues -- 1.38115 1.38558 1.39952 1.43542 1.44077 Alpha virt. eigenvalues -- 1.46133 1.47653 1.48671 1.51019 1.52494 Alpha virt. eigenvalues -- 1.57118 1.65106 1.68286 1.69505 1.72930 Alpha virt. eigenvalues -- 1.73754 1.77927 1.80031 1.80513 1.82403 Alpha virt. eigenvalues -- 1.84287 1.86648 1.87279 1.88379 1.89915 Alpha virt. eigenvalues -- 1.91660 1.93546 1.98060 1.99865 2.02108 Alpha virt. eigenvalues -- 2.02901 2.07590 2.09204 2.12015 2.14098 Alpha virt. eigenvalues -- 2.16158 2.18086 2.19663 2.21538 2.22872 Alpha virt. eigenvalues -- 2.23694 2.25768 2.27111 2.28580 2.30697 Alpha virt. eigenvalues -- 2.32563 2.33645 2.34983 2.37570 2.38594 Alpha virt. eigenvalues -- 2.39610 2.42690 2.43664 2.46493 2.47273 Alpha virt. eigenvalues -- 2.51756 2.56429 2.57173 2.60867 2.64457 Alpha virt. eigenvalues -- 2.70411 2.73792 2.75540 2.76762 2.78101 Alpha virt. eigenvalues -- 2.80004 2.80934 2.81522 2.83491 2.84823 Alpha virt. eigenvalues -- 2.87080 2.90089 2.91228 2.98188 3.03571 Alpha virt. eigenvalues -- 3.12031 3.20599 3.21806 3.23716 3.26773 Alpha virt. eigenvalues -- 3.27644 3.28649 3.29455 3.32817 3.35951 Alpha virt. eigenvalues -- 3.40606 3.41869 3.44012 3.44719 3.47426 Alpha virt. eigenvalues -- 3.49537 3.51039 3.52585 3.54716 3.55412 Alpha virt. eigenvalues -- 3.55898 3.58735 3.60677 3.60841 3.63593 Alpha virt. eigenvalues -- 3.65339 3.65839 3.69935 3.72965 3.73964 Alpha virt. eigenvalues -- 3.80003 3.81703 3.85864 3.90897 3.93738 Alpha virt. eigenvalues -- 4.18900 4.19722 4.21152 4.23239 4.23784 Alpha virt. eigenvalues -- 4.27763 4.31052 4.39652 4.41648 4.42132 Alpha virt. eigenvalues -- 4.46359 5.97194 6.40397 6.43810 6.49445 Alpha virt. eigenvalues -- 9.10152 9.10296 9.23253 9.27057 9.46429 Alpha virt. eigenvalues -- 11.54684 11.66521 11.73991 23.85168 23.89546 Alpha virt. eigenvalues -- 23.96520 23.99415 24.01463 24.04339 66.89331 Alpha virt. eigenvalues -- 141.47406 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.759528 0.239711 0.013708 -0.053015 0.042429 -0.024190 2 Si 0.239711 11.529322 0.297464 -0.063174 -0.043318 0.001699 3 C 0.013708 0.297464 5.729612 0.091958 -0.065815 0.012197 4 C -0.053015 -0.063174 0.091958 5.301495 0.124995 -0.032664 5 C 0.042429 -0.043318 -0.065815 0.124995 5.382968 0.399145 6 H -0.024190 0.001699 0.012197 -0.032664 0.399145 0.608762 7 H -0.081684 0.018562 -0.009842 -0.049439 0.463834 -0.040326 8 H -0.008282 0.014252 -0.070180 0.453533 -0.054447 -0.008808 9 H 0.018833 0.003630 -0.018769 0.396380 -0.042735 -0.000705 10 H -0.015330 -0.006546 0.400801 -0.056409 0.020288 -0.000148 11 H 0.001013 -0.034004 0.384117 -0.018419 0.013471 -0.000184 12 F 0.048899 0.290739 0.017228 -0.008156 -0.025248 -0.000070 13 C -0.030001 0.268256 -0.077849 0.071235 -0.017201 -0.000995 14 C 0.042918 -0.112771 -0.003609 0.004094 -0.016797 -0.000150 15 H -0.001436 -0.002862 -0.000614 -0.000457 -0.000468 0.000001 16 H 0.000497 0.007072 0.000722 0.000309 -0.000075 -0.000000 17 H -0.005003 0.000066 -0.001993 -0.000494 0.001957 0.000007 18 H -0.000469 -0.031411 -0.010861 0.001016 0.001512 0.000008 19 H -0.000945 0.001302 0.007463 -0.006317 -0.001749 0.000031 20 H 0.396672 -0.029234 -0.001259 0.014113 -0.015789 -0.001319 21 H 0.374068 -0.010533 -0.014325 0.013382 -0.035552 -0.012412 7 8 9 10 11 12 1 C -0.081684 -0.008282 0.018833 -0.015330 0.001013 0.048899 2 Si 0.018562 0.014252 0.003630 -0.006546 -0.034004 0.290739 3 C -0.009842 -0.070180 -0.018769 0.400801 0.384117 0.017228 4 C -0.049439 0.453533 0.396380 -0.056409 -0.018419 -0.008156 5 C 0.463834 -0.054447 -0.042735 0.020288 0.013471 -0.025248 6 H -0.040326 -0.008808 -0.000705 -0.000148 -0.000184 -0.000070 7 H 0.587910 0.007955 -0.007839 0.000818 -0.000244 -0.000646 8 H 0.007955 0.604566 -0.040349 0.007626 -0.010731 -0.000153 9 H -0.007839 -0.040349 0.605019 -0.011555 -0.000682 -0.000045 10 H 0.000818 0.007626 -0.011555 0.563024 -0.030120 -0.001525 11 H -0.000244 -0.010731 -0.000682 -0.030120 0.574915 0.000668 12 F -0.000646 -0.000153 -0.000045 -0.001525 0.000668 9.252929 13 C 0.000843 -0.001110 -0.001460 -0.001279 0.001458 -0.023367 14 C -0.000692 -0.000121 0.000349 -0.001719 0.002777 -0.020262 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 -0.000510 18 H 0.000003 0.000057 -0.000001 0.000029 0.001397 -0.003720 19 H 0.000000 0.000170 0.000022 0.000038 0.000430 0.002367 20 H -0.008398 -0.000139 -0.000177 0.000020 0.000007 -0.002582 21 H 0.007516 0.001010 -0.000135 -0.000136 -0.000176 0.000636 13 14 15 16 17 18 1 C -0.030001 0.042918 -0.001436 0.000497 -0.005003 -0.000469 2 Si 0.268256 -0.112771 -0.002862 0.007072 0.000066 -0.031411 3 C -0.077849 -0.003609 -0.000614 0.000722 -0.001993 -0.010861 4 C 0.071235 0.004094 -0.000457 0.000309 -0.000494 0.001016 5 C -0.017201 -0.016797 -0.000468 -0.000075 0.001957 0.001512 6 H -0.000995 -0.000150 0.000001 -0.000000 0.000007 0.000008 7 H 0.000843 -0.000692 0.000003 -0.000000 0.000006 0.000003 8 H -0.001110 -0.000121 0.000003 -0.000001 0.000010 0.000057 9 H -0.001460 0.000349 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001279 -0.001719 0.000006 0.000004 0.000001 0.000029 11 H 0.001458 0.002777 0.000005 -0.000015 0.000015 0.001397 12 F -0.023367 -0.020262 0.003295 -0.000234 -0.000510 -0.003720 13 C 5.538532 0.072289 -0.069376 -0.028648 -0.045874 0.413170 14 C 0.072289 5.339897 0.445017 0.396140 0.415753 -0.026547 15 H -0.069376 0.445017 0.547937 -0.031158 -0.031762 -0.005071 16 H -0.028648 0.396140 -0.031158 0.586925 -0.032750 -0.007439 17 H -0.045874 0.415753 -0.031762 -0.032750 0.577148 0.007486 18 H 0.413170 -0.026547 -0.005071 -0.007439 0.007486 0.572144 19 H 0.377985 -0.039678 0.007426 -0.007828 -0.005915 -0.035192 20 H -0.004177 0.001987 0.000072 0.000009 -0.000204 -0.000100 21 H 0.009831 -0.002924 0.000086 -0.000100 0.000593 -0.000046 19 20 21 1 C -0.000945 0.396672 0.374068 2 Si 0.001302 -0.029234 -0.010533 3 C 0.007463 -0.001259 -0.014325 4 C -0.006317 0.014113 0.013382 5 C -0.001749 -0.015789 -0.035552 6 H 0.000031 -0.001319 -0.012412 7 H 0.000000 -0.008398 0.007516 8 H 0.000170 -0.000139 0.001010 9 H 0.000022 -0.000177 -0.000135 10 H 0.000038 0.000020 -0.000136 11 H 0.000430 0.000007 -0.000176 12 F 0.002367 -0.002582 0.000636 13 C 0.377985 -0.004177 0.009831 14 C -0.039678 0.001987 -0.002924 15 H 0.007426 0.000072 0.000086 16 H -0.007828 0.000009 -0.000100 17 H -0.005915 -0.000204 0.000593 18 H -0.035192 -0.000100 -0.000046 19 H 0.579567 0.000101 -0.000063 20 H 0.000101 0.560942 -0.031827 21 H -0.000063 -0.031827 0.578022 Mulliken charges: 1 1 C -0.717922 2 Si 1.661780 3 C -0.680153 4 C -0.183967 5 C -0.131405 6 H 0.100122 7 H 0.111659 8 H 0.105137 9 H 0.100219 10 H 0.132113 11 H 0.114302 12 F -0.530242 13 C -0.452264 14 C -0.495951 15 H 0.139349 16 H 0.116570 17 H 0.121463 18 H 0.124034 19 H 0.120784 20 H 0.121283 21 H 0.123086 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473553 2 Si 1.661780 3 C -0.433738 4 C 0.021389 5 C 0.080377 12 F -0.530242 13 C -0.207445 14 C -0.118568 APT charges: 1 1 C -0.293828 2 Si 1.580956 3 C -0.290556 4 C 0.115163 5 C 0.120460 6 H -0.059674 7 H -0.039929 8 H -0.044888 9 H -0.054574 10 H -0.020036 11 H -0.002851 12 F -0.695763 13 C -0.277210 14 C 0.091148 15 H -0.007615 16 H -0.046778 17 H -0.015139 18 H -0.025911 19 H -0.013783 20 H -0.008533 21 H -0.010659 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313020 2 Si 1.580956 3 C -0.313443 4 C 0.015700 5 C 0.020857 12 F -0.695763 13 C -0.316904 14 C 0.021617 Electronic spatial extent (au): = 1312.9694 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3873 Y= 0.5073 Z= -1.7693 Tot= 1.8809 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2752 YY= -57.9101 ZZ= -60.6615 XY= 0.3443 XZ= -1.9477 YZ= 1.3295 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3404 YY= 0.7055 ZZ= -2.0459 XY= 0.3443 XZ= -1.9477 YZ= 1.3295 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1218 YYY= -6.4625 ZZZ= 4.9890 XYY= 2.1252 XXY= -3.2693 XXZ= 4.4411 XZZ= -1.2342 YZZ= 2.0606 YYZ= 3.0887 XYZ= 2.4012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.4735 YYYY= -363.5806 ZZZZ= -289.0602 XXXY= -7.4254 XXXZ= 3.9163 YYYX= -6.3967 YYYZ= -8.8819 ZZZX= 2.2228 ZZZY= -3.1875 XXYY= -256.2990 XXZZ= -242.0919 YYZZ= -107.1715 XXYZ= -5.0583 YYXZ= 1.6717 ZZXY= 1.3591 N-N= 4.848716599271D+02 E-N=-2.446088419227D+03 KE= 6.240358473572D+02 Exact polarizability: 108.101 0.784 88.536 -0.625 2.810 80.911 Approx polarizability: 132.885 -0.439 124.822 -0.195 0.469 122.124 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 0.000037245 -0.000356422 -0.000290154 2 14 -0.000399319 -0.000212663 0.000162294 3 6 0.000186928 0.000480867 0.000498387 4 6 -0.000044126 0.000085253 0.000008078 5 6 -0.000050958 -0.000040164 -0.000102731 6 1 -0.000011461 0.000008494 0.000044757 7 1 0.000035477 -0.000035219 -0.000005457 8 1 0.000014284 -0.000011121 -0.000002950 9 1 0.000008067 -0.000020525 -0.000012528 10 1 0.000003897 -0.000055326 -0.000043113 11 1 0.000114974 0.000128664 -0.000001376 12 9 -0.000083481 0.000020919 -0.000192013 13 6 0.000004401 0.000048121 -0.000148990 14 6 0.000071662 0.000059115 0.000000630 15 1 -0.000005802 -0.000017956 -0.000001484 16 1 0.000011568 -0.000000837 0.000008170 17 1 0.000024243 0.000010558 0.000016090 18 1 0.000020448 0.000010097 0.000027229 19 1 0.000027718 -0.000030179 -0.000027061 20 1 0.000009051 -0.000109622 0.000028810 21 1 0.000025184 0.000037947 0.000033413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000498387 RMS 0.000133418 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 485.0055786620 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-77271/392/Gau-380464.chk" B after Tr= 0.000108 -0.000026 0.000022 Rot= 1.000000 -0.000034 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) = -626.034853940 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 0.51883766D+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= 5.36D-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= 2.88D-07 4.60D-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= 2.66D-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 -- -66.10913 -24.64793 -10.17196 -10.17096 -10.16598 Alpha occ. eigenvalues -- -10.16082 -10.15266 -10.15248 -5.27918 -3.63996 Alpha occ. eigenvalues -- -3.63649 -3.63576 -1.16491 -0.80784 -0.76035 Alpha occ. eigenvalues -- -0.71202 -0.65218 -0.62022 -0.57010 -0.51463 Alpha occ. eigenvalues -- -0.47212 -0.46760 -0.44920 -0.44091 -0.43058 Alpha occ. eigenvalues -- -0.41335 -0.40911 -0.39085 -0.37095 -0.36567 Alpha occ. eigenvalues -- -0.35558 -0.35464 -0.34008 -0.33069 -0.28831 Alpha occ. eigenvalues -- -0.28381 Alpha virt. eigenvalues -- -0.00748 0.00509 0.01396 0.01889 0.03326 Alpha virt. eigenvalues -- 0.03658 0.04073 0.05095 0.05546 0.05893 Alpha virt. eigenvalues -- 0.06265 0.07218 0.08217 0.08562 0.08833 Alpha virt. eigenvalues -- 0.09914 0.10353 0.10762 0.11361 0.11573 Alpha virt. eigenvalues -- 0.11924 0.12468 0.12824 0.13471 0.14434 Alpha virt. eigenvalues -- 0.14678 0.15239 0.15689 0.16233 0.16398 Alpha virt. eigenvalues -- 0.17200 0.18172 0.20085 0.20549 0.20818 Alpha virt. eigenvalues -- 0.21170 0.22865 0.22941 0.24360 0.24940 Alpha virt. eigenvalues -- 0.25715 0.26262 0.26767 0.28087 0.29542 Alpha virt. eigenvalues -- 0.30314 0.30519 0.30930 0.32910 0.33445 Alpha virt. eigenvalues -- 0.33967 0.35541 0.36195 0.36939 0.37665 Alpha virt. eigenvalues -- 0.39796 0.41178 0.42059 0.42245 0.43491 Alpha virt. eigenvalues -- 0.44426 0.46184 0.46719 0.47219 0.48900 Alpha virt. eigenvalues -- 0.51190 0.51343 0.52136 0.54721 0.55201 Alpha virt. eigenvalues -- 0.55734 0.57306 0.58137 0.60233 0.61000 Alpha virt. eigenvalues -- 0.62152 0.63004 0.63689 0.63869 0.65072 Alpha virt. eigenvalues -- 0.66345 0.67083 0.67321 0.70552 0.70849 Alpha virt. eigenvalues -- 0.71906 0.72316 0.73436 0.74254 0.75122 Alpha virt. eigenvalues -- 0.75451 0.76412 0.77458 0.80278 0.80947 Alpha virt. eigenvalues -- 0.83237 0.85853 0.86604 0.88195 0.89287 Alpha virt. eigenvalues -- 0.92258 0.94095 0.95576 0.97465 0.98447 Alpha virt. eigenvalues -- 1.04049 1.05333 1.06690 1.08570 1.09035 Alpha virt. eigenvalues -- 1.13127 1.14733 1.15520 1.18219 1.18948 Alpha virt. eigenvalues -- 1.23314 1.23895 1.25427 1.27057 1.28442 Alpha virt. eigenvalues -- 1.29389 1.31080 1.32970 1.35492 1.36893 Alpha virt. eigenvalues -- 1.38164 1.38592 1.39962 1.43571 1.44088 Alpha virt. eigenvalues -- 1.46134 1.47714 1.48684 1.51051 1.52523 Alpha virt. eigenvalues -- 1.57131 1.65114 1.68299 1.69461 1.72996 Alpha virt. eigenvalues -- 1.73811 1.77978 1.80018 1.80565 1.82453 Alpha virt. eigenvalues -- 1.84295 1.86734 1.87271 1.88363 1.89839 Alpha virt. eigenvalues -- 1.91703 1.93580 1.97987 1.99903 2.02027 Alpha virt. eigenvalues -- 2.02916 2.07616 2.09210 2.11989 2.14066 Alpha virt. eigenvalues -- 2.16138 2.18121 2.19705 2.21558 2.22832 Alpha virt. eigenvalues -- 2.23694 2.25735 2.27183 2.28576 2.30688 Alpha virt. eigenvalues -- 2.32597 2.33643 2.35033 2.37590 2.38673 Alpha virt. eigenvalues -- 2.39596 2.42700 2.43735 2.46521 2.47324 Alpha virt. eigenvalues -- 2.51865 2.56397 2.57217 2.60932 2.64481 Alpha virt. eigenvalues -- 2.70416 2.73798 2.75550 2.76790 2.78114 Alpha virt. eigenvalues -- 2.80020 2.80960 2.81562 2.83472 2.84841 Alpha virt. eigenvalues -- 2.87146 2.90151 2.91193 2.98263 3.03630 Alpha virt. eigenvalues -- 3.12029 3.20691 3.21808 3.23698 3.26785 Alpha virt. eigenvalues -- 3.27627 3.28691 3.29459 3.33011 3.35993 Alpha virt. eigenvalues -- 3.40578 3.41899 3.44026 3.44741 3.47394 Alpha virt. eigenvalues -- 3.49596 3.51119 3.52618 3.54724 3.55547 Alpha virt. eigenvalues -- 3.55933 3.58816 3.60683 3.60866 3.63614 Alpha virt. eigenvalues -- 3.65358 3.65885 3.69905 3.72930 3.73950 Alpha virt. eigenvalues -- 3.80169 3.81762 3.85869 3.90957 3.93753 Alpha virt. eigenvalues -- 4.18904 4.19702 4.21137 4.23236 4.23809 Alpha virt. eigenvalues -- 4.27846 4.31136 4.39687 4.41624 4.42287 Alpha virt. eigenvalues -- 4.46362 5.97262 6.40384 6.43803 6.49425 Alpha virt. eigenvalues -- 9.10151 9.10296 9.23287 9.27081 9.46503 Alpha virt. eigenvalues -- 11.54741 11.66599 11.74090 23.85197 23.89519 Alpha virt. eigenvalues -- 23.96531 23.99541 24.01483 24.04310 66.89358 Alpha virt. eigenvalues -- 141.47516 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.762727 0.237760 0.014597 -0.054404 0.042071 -0.024204 2 Si 0.237760 11.529243 0.297977 -0.063367 -0.042327 0.001777 3 C 0.014597 0.297977 5.729604 0.093662 -0.068147 0.012121 4 C -0.054404 -0.063367 0.093662 5.300666 0.125699 -0.032567 5 C 0.042071 -0.042327 -0.068147 0.125699 5.383336 0.399155 6 H -0.024204 0.001777 0.012121 -0.032567 0.399155 0.608517 7 H -0.081821 0.018682 -0.009792 -0.049634 0.463904 -0.040292 8 H -0.008191 0.014368 -0.069870 0.453265 -0.054648 -0.008731 9 H 0.018716 0.003705 -0.018994 0.396448 -0.042507 -0.000692 10 H -0.015157 -0.006636 0.400815 -0.056159 0.020130 -0.000146 11 H 0.000898 -0.034424 0.383266 -0.018079 0.013730 -0.000187 12 F 0.049587 0.290200 0.017374 -0.008220 -0.025492 -0.000069 13 C -0.030110 0.267725 -0.076954 0.070807 -0.017051 -0.001000 14 C 0.043145 -0.112721 -0.003853 0.004157 -0.016753 -0.000153 15 H -0.001456 -0.002841 -0.000628 -0.000459 -0.000468 0.000001 16 H 0.000501 0.007057 0.000735 0.000304 -0.000077 -0.000000 17 H -0.005040 0.000161 -0.002009 -0.000484 0.001968 0.000007 18 H -0.000525 -0.031448 -0.010980 0.001051 0.001543 0.000008 19 H -0.000851 0.001377 0.007530 -0.006348 -0.001789 0.000031 20 H 0.396242 -0.029360 -0.001307 0.014189 -0.015537 -0.001318 21 H 0.373930 -0.010464 -0.014260 0.013372 -0.035346 -0.012324 7 8 9 10 11 12 1 C -0.081821 -0.008191 0.018716 -0.015157 0.000898 0.049587 2 Si 0.018682 0.014368 0.003705 -0.006636 -0.034424 0.290200 3 C -0.009792 -0.069870 -0.018994 0.400815 0.383266 0.017374 4 C -0.049634 0.453265 0.396448 -0.056159 -0.018079 -0.008220 5 C 0.463904 -0.054648 -0.042507 0.020130 0.013730 -0.025492 6 H -0.040292 -0.008731 -0.000692 -0.000146 -0.000187 -0.000069 7 H 0.588119 0.007978 -0.007829 0.000810 -0.000247 -0.000656 8 H 0.007978 0.604678 -0.040315 0.007601 -0.010881 -0.000156 9 H -0.007829 -0.040315 0.604879 -0.011524 -0.000656 -0.000046 10 H 0.000810 0.007601 -0.011524 0.563063 -0.030056 -0.001569 11 H -0.000247 -0.010881 -0.000656 -0.030056 0.575327 0.000671 12 F -0.000656 -0.000156 -0.000046 -0.001569 0.000671 9.253476 13 C 0.000836 -0.001146 -0.001447 -0.001239 0.001476 -0.023637 14 C -0.000693 -0.000122 0.000347 -0.001710 0.002870 -0.020111 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003299 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000016 -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 0.001420 -0.003725 19 H 0.000001 0.000171 0.000022 0.000037 0.000436 0.002366 20 H -0.008503 -0.000140 -0.000179 0.000021 0.000006 -0.002619 21 H 0.007509 0.001014 -0.000133 -0.000136 -0.000177 0.000625 13 14 15 16 17 18 1 C -0.030110 0.043145 -0.001456 0.000501 -0.005040 -0.000525 2 Si 0.267725 -0.112721 -0.002841 0.007057 0.000161 -0.031448 3 C -0.076954 -0.003853 -0.000628 0.000735 -0.002009 -0.010980 4 C 0.070807 0.004157 -0.000459 0.000304 -0.000484 0.001051 5 C -0.017051 -0.016753 -0.000468 -0.000077 0.001968 0.001543 6 H -0.001000 -0.000153 0.000001 -0.000000 0.000007 0.000008 7 H 0.000836 -0.000693 0.000003 -0.000000 0.000006 0.000003 8 H -0.001146 -0.000122 0.000003 -0.000001 0.000010 0.000057 9 H -0.001447 0.000347 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001239 -0.001710 0.000006 0.000004 0.000001 0.000029 11 H 0.001476 0.002870 0.000005 -0.000016 0.000015 0.001420 12 F -0.023637 -0.020111 0.003299 -0.000234 -0.000506 -0.003725 13 C 5.537272 0.073295 -0.069277 -0.028896 -0.045706 0.413643 14 C 0.073295 5.338945 0.444905 0.396417 0.415525 -0.026989 15 H -0.069277 0.444905 0.548008 -0.031152 -0.031760 -0.005119 16 H -0.028896 0.396417 -0.031152 0.586879 -0.032753 -0.007438 17 H -0.045706 0.415525 -0.031760 -0.032753 0.577133 0.007491 18 H 0.413643 -0.026989 -0.005119 -0.007438 0.007491 0.572352 19 H 0.377813 -0.039587 0.007421 -0.007821 -0.005852 -0.035235 20 H -0.004170 0.001956 0.000073 0.000009 -0.000202 -0.000101 21 H 0.009813 -0.002906 0.000086 -0.000100 0.000594 -0.000046 19 20 21 1 C -0.000851 0.396242 0.373930 2 Si 0.001377 -0.029360 -0.010464 3 C 0.007530 -0.001307 -0.014260 4 C -0.006348 0.014189 0.013372 5 C -0.001789 -0.015537 -0.035346 6 H 0.000031 -0.001318 -0.012324 7 H 0.000001 -0.008503 0.007509 8 H 0.000171 -0.000140 0.001014 9 H 0.000022 -0.000179 -0.000133 10 H 0.000037 0.000021 -0.000136 11 H 0.000436 0.000006 -0.000177 12 F 0.002366 -0.002619 0.000625 13 C 0.377813 -0.004170 0.009813 14 C -0.039587 0.001956 -0.002906 15 H 0.007421 0.000073 0.000086 16 H -0.007821 0.000009 -0.000100 17 H -0.005852 -0.000202 0.000594 18 H -0.035235 -0.000101 -0.000046 19 H 0.579685 0.000100 -0.000070 20 H 0.000100 0.561171 -0.031802 21 H -0.000070 -0.031802 0.577942 Mulliken charges: 1 1 C -0.718417 2 Si 1.663555 3 C -0.680887 4 C -0.183901 5 C -0.131395 6 H 0.100065 7 H 0.111616 8 H 0.105055 9 H 0.100205 10 H 0.131813 11 H 0.114602 12 F -0.530557 13 C -0.452046 14 C -0.495964 15 H 0.139349 16 H 0.116583 17 H 0.121403 18 H 0.124008 19 H 0.120564 20 H 0.121471 21 H 0.122878 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.474067 2 Si 1.663555 3 C -0.434473 4 C 0.021359 5 C 0.080286 12 F -0.530557 13 C -0.207474 14 C -0.118629 APT charges: 1 1 C -0.294518 2 Si 1.581367 3 C -0.291819 4 C 0.115366 5 C 0.120466 6 H -0.059550 7 H -0.039924 8 H -0.044817 9 H -0.054390 10 H -0.019516 11 H -0.002982 12 F -0.695537 13 C -0.276417 14 C 0.091128 15 H -0.007659 16 H -0.046726 17 H -0.015202 18 H -0.026223 19 H -0.013892 20 H -0.008791 21 H -0.010366 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313675 2 Si 1.581367 3 C -0.314317 4 C 0.016159 5 C 0.020993 12 F -0.695537 13 C -0.316532 14 C 0.021541 Electronic spatial extent (au): = 1312.5368 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3882 Y= 0.5013 Z= -1.7645 Tot= 1.8749 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2728 YY= -57.9152 ZZ= -60.6514 XY= 0.3457 XZ= -1.9437 YZ= 1.3195 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3403 YY= 0.6980 ZZ= -2.0382 XY= 0.3457 XZ= -1.9437 YZ= 1.3195 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0562 YYY= -6.4723 ZZZ= 4.9967 XYY= 2.1155 XXY= -3.2717 XXZ= 4.4434 XZZ= -1.2349 YZZ= 2.0549 YYZ= 3.1022 XYZ= 2.4094 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.3810 YYYY= -363.1981 ZZZZ= -288.8943 XXXY= -7.3699 XXXZ= 4.0153 YYYX= -6.3522 YYYZ= -8.9519 ZZZX= 2.3159 ZZZY= -3.1012 XXYY= -256.1823 XXZZ= -242.1025 YYZZ= -107.1402 XXYZ= -5.0560 YYXZ= 1.6694 ZZXY= 1.3572 N-N= 4.850055786620D+02 E-N=-2.446364617765D+03 KE= 6.240430004915D+02 Exact polarizability: 108.051 0.774 88.484 -0.641 2.802 80.889 Approx polarizability: 132.810 -0.452 124.733 -0.224 0.453 122.081 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 -0.000036891 0.000359248 0.000289943 2 14 0.000402627 0.000213351 -0.000161267 3 6 -0.000190434 -0.000488877 -0.000500999 4 6 0.000044621 -0.000086400 -0.000008646 5 6 0.000049052 0.000040561 0.000103823 6 1 0.000011803 -0.000010750 -0.000043733 7 1 -0.000035526 0.000033806 0.000003955 8 1 -0.000014012 0.000011494 0.000002252 9 1 -0.000007729 0.000019466 0.000011529 10 1 -0.000001104 0.000056539 0.000036693 11 1 -0.000115536 -0.000124834 0.000005069 12 9 0.000083787 -0.000021752 0.000192025 13 6 -0.000004634 -0.000048126 0.000148786 14 6 -0.000071531 -0.000057231 0.000000788 15 1 0.000005402 0.000018696 0.000001969 16 1 -0.000011213 0.000002805 -0.000007594 17 1 -0.000024628 -0.000009963 -0.000014743 18 1 -0.000020130 -0.000007923 -0.000027779 19 1 -0.000027088 0.000031489 0.000027549 20 1 -0.000010466 0.000107425 -0.000029849 21 1 -0.000026370 -0.000039023 -0.000029772 ------------------------------------------------------------------- Cartesian Forces: Max 0.000500999 RMS 0.000134273 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 484.9058423883 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-77271/392/Gau-380464.chk" B after Tr= 0.000051 0.000012 0.000012 Rot= 1.000000 -0.000010 -0.000004 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) = -626.034853288 A.U. after 7 cycles NFock= 7 Conv=0.73D-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 0.51659644D+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 1.13D-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= 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 -- -66.10937 -24.64763 -10.17205 -10.17115 -10.16594 Alpha occ. eigenvalues -- -10.16080 -10.15289 -10.15263 -5.27937 -3.64015 Alpha occ. eigenvalues -- -3.63667 -3.63595 -1.16421 -0.80788 -0.76034 Alpha occ. eigenvalues -- -0.71216 -0.65222 -0.62022 -0.57021 -0.51437 Alpha occ. eigenvalues -- -0.47210 -0.46759 -0.44916 -0.44068 -0.43046 Alpha occ. eigenvalues -- -0.41308 -0.40877 -0.39084 -0.37103 -0.36573 Alpha occ. eigenvalues -- -0.35562 -0.35481 -0.34016 -0.33080 -0.28827 Alpha occ. eigenvalues -- -0.28390 Alpha virt. eigenvalues -- -0.00750 0.00508 0.01396 0.01889 0.03322 Alpha virt. eigenvalues -- 0.03650 0.04070 0.05093 0.05546 0.05896 Alpha virt. eigenvalues -- 0.06262 0.07217 0.08214 0.08561 0.08833 Alpha virt. eigenvalues -- 0.09909 0.10343 0.10764 0.11364 0.11569 Alpha virt. eigenvalues -- 0.11922 0.12469 0.12818 0.13471 0.14435 Alpha virt. eigenvalues -- 0.14667 0.15232 0.15686 0.16231 0.16390 Alpha virt. eigenvalues -- 0.17196 0.18163 0.20076 0.20552 0.20798 Alpha virt. eigenvalues -- 0.21156 0.22861 0.22944 0.24348 0.24921 Alpha virt. eigenvalues -- 0.25703 0.26254 0.26755 0.28082 0.29514 Alpha virt. eigenvalues -- 0.30328 0.30512 0.30925 0.32898 0.33450 Alpha virt. eigenvalues -- 0.33970 0.35519 0.36196 0.36936 0.37658 Alpha virt. eigenvalues -- 0.39792 0.41179 0.42058 0.42223 0.43494 Alpha virt. eigenvalues -- 0.44434 0.46185 0.46704 0.47211 0.48888 Alpha virt. eigenvalues -- 0.51199 0.51339 0.52121 0.54725 0.55184 Alpha virt. eigenvalues -- 0.55720 0.57299 0.58139 0.60232 0.60998 Alpha virt. eigenvalues -- 0.62142 0.62997 0.63672 0.63852 0.65078 Alpha virt. eigenvalues -- 0.66337 0.67079 0.67324 0.70549 0.70831 Alpha virt. eigenvalues -- 0.71897 0.72310 0.73414 0.74246 0.75115 Alpha virt. eigenvalues -- 0.75451 0.76407 0.77424 0.80246 0.80932 Alpha virt. eigenvalues -- 0.83229 0.85848 0.86578 0.88222 0.89266 Alpha virt. eigenvalues -- 0.92231 0.94068 0.95509 0.97453 0.98429 Alpha virt. eigenvalues -- 1.04003 1.05342 1.06665 1.08571 1.09035 Alpha virt. eigenvalues -- 1.13124 1.14716 1.15523 1.18218 1.18938 Alpha virt. eigenvalues -- 1.23323 1.23891 1.25432 1.27056 1.28429 Alpha virt. eigenvalues -- 1.29376 1.31069 1.32936 1.35497 1.36870 Alpha virt. eigenvalues -- 1.38123 1.38581 1.39958 1.43543 1.44085 Alpha virt. eigenvalues -- 1.46139 1.47695 1.48710 1.51024 1.52526 Alpha virt. eigenvalues -- 1.57098 1.65114 1.68301 1.69512 1.72956 Alpha virt. eigenvalues -- 1.73750 1.77945 1.80014 1.80599 1.82413 Alpha virt. eigenvalues -- 1.84265 1.86728 1.87281 1.88338 1.89862 Alpha virt. eigenvalues -- 1.91665 1.93571 1.98014 1.99897 2.02093 Alpha virt. eigenvalues -- 2.02932 2.07596 2.09221 2.12000 2.14080 Alpha virt. eigenvalues -- 2.16124 2.18071 2.19671 2.21555 2.22866 Alpha virt. eigenvalues -- 2.23689 2.25745 2.27119 2.28567 2.30703 Alpha virt. eigenvalues -- 2.32572 2.33651 2.34998 2.37586 2.38647 Alpha virt. eigenvalues -- 2.39597 2.42672 2.43675 2.46535 2.47275 Alpha virt. eigenvalues -- 2.51817 2.56422 2.57200 2.60911 2.64469 Alpha virt. eigenvalues -- 2.70420 2.73768 2.75544 2.76754 2.78107 Alpha virt. eigenvalues -- 2.79999 2.80938 2.81529 2.83467 2.84804 Alpha virt. eigenvalues -- 2.86977 2.90030 2.91194 2.98207 3.03615 Alpha virt. eigenvalues -- 3.11986 3.20643 3.21800 3.23708 3.26761 Alpha virt. eigenvalues -- 3.27622 3.28658 3.29440 3.32923 3.35963 Alpha virt. eigenvalues -- 3.40588 3.41843 3.44040 3.44737 3.47397 Alpha virt. eigenvalues -- 3.49566 3.51072 3.52600 3.54720 3.55483 Alpha virt. eigenvalues -- 3.55900 3.58786 3.60681 3.60843 3.63609 Alpha virt. eigenvalues -- 3.65347 3.65845 3.69924 3.72932 3.73921 Alpha virt. eigenvalues -- 3.80089 3.81733 3.85861 3.90908 3.93722 Alpha virt. eigenvalues -- 4.18881 4.19721 4.21132 4.23242 4.23797 Alpha virt. eigenvalues -- 4.27805 4.31069 4.39661 4.41632 4.42192 Alpha virt. eigenvalues -- 4.46321 5.97246 6.40406 6.43818 6.49451 Alpha virt. eigenvalues -- 9.10158 9.10309 9.23275 9.27056 9.46343 Alpha virt. eigenvalues -- 11.54727 11.66437 11.74000 23.85168 23.89527 Alpha virt. eigenvalues -- 23.96524 23.99483 24.01477 24.04326 66.89324 Alpha virt. eigenvalues -- 141.47441 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.762961 0.238318 0.014002 -0.053667 0.041482 -0.024244 2 Si 0.238318 11.529813 0.297436 -0.063472 -0.042287 0.001732 3 C 0.014002 0.297436 5.730830 0.092196 -0.066964 0.012152 4 C -0.053667 -0.063472 0.092196 5.301575 0.125239 -0.032646 5 C 0.041482 -0.042287 -0.066964 0.125239 5.383727 0.399247 6 H -0.024244 0.001732 0.012152 -0.032646 0.399247 0.608530 7 H -0.081541 0.018581 -0.009774 -0.049424 0.463671 -0.040279 8 H -0.008230 0.014273 -0.070142 0.453468 -0.054517 -0.008794 9 H 0.018715 0.003708 -0.018784 0.396339 -0.042601 -0.000690 10 H -0.015356 -0.006613 0.400794 -0.056473 0.020395 -0.000148 11 H 0.000974 -0.034126 0.383788 -0.018174 0.013512 -0.000185 12 F 0.049148 0.291184 0.017124 -0.008138 -0.025383 -0.000069 13 C -0.029996 0.268112 -0.077241 0.070949 -0.017090 -0.000999 14 C 0.043118 -0.112636 -0.003656 0.004155 -0.016769 -0.000149 15 H -0.001420 -0.002853 -0.000617 -0.000458 -0.000473 0.000001 16 H 0.000494 0.007072 0.000726 0.000306 -0.000076 -0.000000 17 H -0.005070 0.000086 -0.002004 -0.000487 0.001977 0.000007 18 H -0.000512 -0.031455 -0.010872 0.001049 0.001512 0.000008 19 H -0.000862 0.001329 0.007484 -0.006357 -0.001777 0.000031 20 H 0.396255 -0.029383 -0.001346 0.014153 -0.015458 -0.001310 21 H 0.374148 -0.010650 -0.014156 0.013437 -0.035489 -0.012373 7 8 9 10 11 12 1 C -0.081541 -0.008230 0.018715 -0.015356 0.000974 0.049148 2 Si 0.018581 0.014273 0.003708 -0.006613 -0.034126 0.291184 3 C -0.009774 -0.070142 -0.018784 0.400794 0.383788 0.017124 4 C -0.049424 0.453468 0.396339 -0.056473 -0.018174 -0.008138 5 C 0.463671 -0.054517 -0.042601 0.020395 0.013512 -0.025383 6 H -0.040279 -0.008794 -0.000690 -0.000148 -0.000185 -0.000069 7 H 0.587787 0.007956 -0.007794 0.000815 -0.000245 -0.000649 8 H 0.007956 0.604571 -0.040321 0.007621 -0.010751 -0.000152 9 H -0.007794 -0.040321 0.604849 -0.011524 -0.000683 -0.000045 10 H 0.000815 0.007621 -0.011524 0.562825 -0.030046 -0.001505 11 H -0.000245 -0.010751 -0.000683 -0.030046 0.574870 0.000666 12 F -0.000649 -0.000152 -0.000045 -0.001505 0.000666 9.251839 13 C 0.000842 -0.001121 -0.001450 -0.001274 0.001461 -0.023499 14 C -0.000690 -0.000118 0.000346 -0.001715 0.002795 -0.020209 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 -0.003711 19 H 0.000000 0.000171 0.000022 0.000037 0.000433 0.002364 20 H -0.008484 -0.000141 -0.000178 0.000019 0.000007 -0.002580 21 H 0.007488 0.000998 -0.000133 -0.000137 -0.000176 0.000624 13 14 15 16 17 18 1 C -0.029996 0.043118 -0.001420 0.000494 -0.005070 -0.000512 2 Si 0.268112 -0.112636 -0.002853 0.007072 0.000086 -0.031455 3 C -0.077241 -0.003656 -0.000617 0.000726 -0.002004 -0.010872 4 C 0.070949 0.004155 -0.000458 0.000306 -0.000487 0.001049 5 C -0.017090 -0.016769 -0.000473 -0.000076 0.001977 0.001512 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 0.000346 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001274 -0.001715 0.000006 0.000004 0.000001 0.000029 11 H 0.001461 0.002795 0.000005 -0.000015 0.000015 0.001403 12 F -0.023499 -0.020209 0.003289 -0.000233 -0.000506 -0.003711 13 C 5.537004 0.073141 -0.069358 -0.028779 -0.045773 0.413370 14 C 0.073141 5.338660 0.445020 0.396289 0.415619 -0.026627 15 H -0.069358 0.445020 0.547903 -0.031151 -0.031777 -0.005072 16 H -0.028779 0.396289 -0.031151 0.586901 -0.032760 -0.007418 17 H -0.045773 0.415619 -0.031777 -0.032760 0.577338 0.007487 18 H 0.413370 -0.026627 -0.005072 -0.007418 0.007487 0.572223 19 H 0.377935 -0.039682 0.007424 -0.007820 -0.005918 -0.035229 20 H -0.004246 0.002000 0.000072 0.000009 -0.000203 -0.000101 21 H 0.009810 -0.002901 0.000086 -0.000100 0.000597 -0.000046 19 20 21 1 C -0.000862 0.396255 0.374148 2 Si 0.001329 -0.029383 -0.010650 3 C 0.007484 -0.001346 -0.014156 4 C -0.006357 0.014153 0.013437 5 C -0.001777 -0.015458 -0.035489 6 H 0.000031 -0.001310 -0.012373 7 H 0.000000 -0.008484 0.007488 8 H 0.000171 -0.000141 0.000998 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 -0.002580 0.000624 13 C 0.377935 -0.004246 0.009810 14 C -0.039682 0.002000 -0.002901 15 H 0.007424 0.000072 0.000086 16 H -0.007820 0.000009 -0.000100 17 H -0.005918 -0.000203 0.000597 18 H -0.035229 -0.000101 -0.000046 19 H 0.579745 0.000100 -0.000064 20 H 0.000100 0.560843 -0.031753 21 H -0.000064 -0.031753 0.577666 Mulliken charges: 1 1 C -0.718718 2 Si 1.661829 3 C -0.680977 4 C -0.183568 5 C -0.131877 6 H 0.100176 7 H 0.111727 8 H 0.105159 9 H 0.100224 10 H 0.132242 11 H 0.114469 12 F -0.529558 13 C -0.451795 14 C -0.495989 15 H 0.139362 16 H 0.116553 17 H 0.121355 18 H 0.123903 19 H 0.120634 20 H 0.121725 21 H 0.123124 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473870 2 Si 1.661829 3 C -0.434266 4 C 0.021814 5 C 0.080027 12 F -0.529558 13 C -0.207257 14 C -0.118719 APT charges: 1 1 C -0.294807 2 Si 1.580985 3 C -0.291391 4 C 0.115194 5 C 0.120495 6 H -0.059468 7 H -0.039795 8 H -0.044817 9 H -0.054469 10 H -0.019744 11 H -0.002700 12 F -0.695807 13 C -0.276361 14 C 0.091050 15 H -0.007630 16 H -0.046773 17 H -0.015263 18 H -0.026051 19 H -0.014024 20 H -0.008515 21 H -0.010109 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313432 2 Si 1.580985 3 C -0.313834 4 C 0.015908 5 C 0.021232 12 F -0.695807 13 C -0.316437 14 C 0.021385 Electronic spatial extent (au): = 1312.8191 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3980 Y= 0.5130 Z= -1.7711 Tot= 1.8864 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2784 YY= -57.9081 ZZ= -60.6686 XY= 0.3462 XZ= -1.9500 YZ= 1.3317 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3400 YY= 0.7103 ZZ= -2.0503 XY= 0.3462 XZ= -1.9500 YZ= 1.3317 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0384 YYY= -6.4580 ZZZ= 4.9766 XYY= 2.1005 XXY= -3.2546 XXZ= 4.4370 XZZ= -1.2625 YZZ= 2.0758 YYZ= 3.0656 XYZ= 2.4088 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.3907 YYYY= -363.2797 ZZZZ= -289.1998 XXXY= -7.4265 XXXZ= 3.9676 YYYX= -6.3964 YYYZ= -8.8929 ZZZX= 2.2384 ZZZY= -3.0881 XXYY= -256.2287 XXZZ= -242.1128 YYZZ= -107.1576 XXYZ= -5.0288 YYXZ= 1.6881 ZZXY= 1.3688 N-N= 4.849058423883D+02 E-N=-2.446159890761D+03 KE= 6.240375059575D+02 Exact polarizability: 108.074 0.783 88.495 -0.626 2.799 80.915 Approx polarizability: 132.843 -0.440 124.759 -0.194 0.450 122.128 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 -0.000076494 0.000339123 0.000379889 2 14 0.000851926 -0.000765560 0.000412136 3 6 -0.000140688 0.000004879 0.000263975 4 6 -0.000023494 0.000043680 -0.000089922 5 6 0.000051157 -0.000017825 -0.000149803 6 1 -0.000023824 -0.000009624 0.000025579 7 1 0.000005652 -0.000056232 -0.000027816 8 1 -0.000026658 -0.000044541 -0.000027069 9 1 -0.000003479 0.000011000 0.000039052 10 1 -0.000046887 -0.000062260 -0.000043123 11 1 0.000027788 0.000059640 -0.000016925 12 9 -0.000334517 0.000324030 -0.000835070 13 6 -0.000130825 0.000135882 0.000073125 14 6 -0.000062422 0.000008850 0.000004451 15 1 -0.000003945 -0.000024245 -0.000005619 16 1 -0.000012538 -0.000031521 -0.000004829 17 1 0.000033790 0.000011817 0.000014176 18 1 0.000007941 0.000016392 0.000044894 19 1 -0.000009746 -0.000033599 -0.000003022 20 1 -0.000069366 0.000137741 -0.000029534 21 1 -0.000013370 -0.000047626 -0.000024543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000851926 RMS 0.000214141 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 484.9714962958 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-77271/392/Gau-380464.chk" B after Tr= -0.000051 -0.000012 -0.000012 Rot= 1.000000 0.000010 0.000004 -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) = -626.034853280 A.U. after 7 cycles NFock= 7 Conv=0.73D-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 0.51676049D+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= 2.87D-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 4.96D-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 92.50 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 -- -66.10923 -24.64811 -10.17189 -10.17085 -10.16603 Alpha occ. eigenvalues -- -10.16083 -10.15271 -10.15257 -5.27926 -3.64005 Alpha occ. eigenvalues -- -3.63657 -3.63583 -1.16534 -0.80760 -0.76053 Alpha occ. eigenvalues -- -0.71190 -0.65199 -0.62031 -0.56992 -0.51483 Alpha occ. eigenvalues -- -0.47203 -0.46744 -0.44932 -0.44112 -0.43060 Alpha occ. eigenvalues -- -0.41351 -0.40931 -0.39089 -0.37097 -0.36556 Alpha occ. eigenvalues -- -0.35566 -0.35463 -0.34001 -0.33057 -0.28829 Alpha occ. eigenvalues -- -0.28354 Alpha virt. eigenvalues -- -0.00747 0.00510 0.01398 0.01891 0.03329 Alpha virt. eigenvalues -- 0.03664 0.04074 0.05094 0.05549 0.05893 Alpha virt. eigenvalues -- 0.06270 0.07218 0.08215 0.08566 0.08833 Alpha virt. eigenvalues -- 0.09914 0.10349 0.10758 0.11360 0.11570 Alpha virt. eigenvalues -- 0.11925 0.12468 0.12827 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 0.20542 0.20813 Alpha virt. eigenvalues -- 0.21165 0.22850 0.22939 0.24354 0.24941 Alpha virt. eigenvalues -- 0.25714 0.26270 0.26764 0.28080 0.29534 Alpha virt. eigenvalues -- 0.30315 0.30515 0.30931 0.32900 0.33456 Alpha virt. eigenvalues -- 0.33968 0.35534 0.36187 0.36948 0.37658 Alpha virt. eigenvalues -- 0.39801 0.41175 0.42064 0.42246 0.43508 Alpha virt. eigenvalues -- 0.44416 0.46191 0.46715 0.47220 0.48918 Alpha virt. eigenvalues -- 0.51206 0.51351 0.52143 0.54716 0.55194 Alpha virt. eigenvalues -- 0.55731 0.57292 0.58162 0.60247 0.60984 Alpha virt. eigenvalues -- 0.62163 0.62997 0.63693 0.63869 0.65068 Alpha virt. eigenvalues -- 0.66350 0.67073 0.67317 0.70551 0.70864 Alpha virt. eigenvalues -- 0.71903 0.72284 0.73415 0.74240 0.75120 Alpha virt. eigenvalues -- 0.75435 0.76407 0.77466 0.80281 0.80933 Alpha virt. eigenvalues -- 0.83213 0.85838 0.86595 0.88235 0.89280 Alpha virt. eigenvalues -- 0.92252 0.94075 0.95561 0.97478 0.98418 Alpha virt. eigenvalues -- 1.04016 1.05337 1.06669 1.08557 1.09046 Alpha virt. eigenvalues -- 1.13123 1.14722 1.15531 1.18237 1.18961 Alpha virt. eigenvalues -- 1.23313 1.23892 1.25461 1.27067 1.28453 Alpha virt. eigenvalues -- 1.29361 1.31084 1.32958 1.35455 1.36883 Alpha virt. eigenvalues -- 1.38154 1.38569 1.39957 1.43570 1.44080 Alpha virt. eigenvalues -- 1.46127 1.47673 1.48644 1.51047 1.52490 Alpha virt. eigenvalues -- 1.57151 1.65106 1.68283 1.69454 1.72972 Alpha virt. eigenvalues -- 1.73815 1.77958 1.80035 1.80480 1.82442 Alpha virt. eigenvalues -- 1.84317 1.86655 1.87270 1.88404 1.89892 Alpha virt. eigenvalues -- 1.91698 1.93554 1.98035 1.99871 2.02043 Alpha virt. eigenvalues -- 2.02884 2.07610 2.09193 2.12005 2.14084 Alpha virt. eigenvalues -- 2.16173 2.18137 2.19696 2.21542 2.22839 Alpha virt. eigenvalues -- 2.23698 2.25758 2.27175 2.28590 2.30683 Alpha virt. eigenvalues -- 2.32588 2.33638 2.35019 2.37574 2.38620 Alpha virt. eigenvalues -- 2.39610 2.42719 2.43724 2.46480 2.47321 Alpha virt. eigenvalues -- 2.51805 2.56402 2.57191 2.60887 2.64468 Alpha virt. eigenvalues -- 2.70407 2.73821 2.75545 2.76798 2.78108 Alpha virt. eigenvalues -- 2.80025 2.80956 2.81555 2.83493 2.84860 Alpha virt. eigenvalues -- 2.87244 2.90216 2.91230 2.98245 3.03586 Alpha virt. eigenvalues -- 3.12074 3.20647 3.21814 3.23706 3.26799 Alpha virt. eigenvalues -- 3.27648 3.28682 3.29477 3.32905 3.35980 Alpha virt. eigenvalues -- 3.40596 3.41924 3.43999 3.44723 3.47423 Alpha virt. eigenvalues -- 3.49567 3.51086 3.52604 3.54720 3.55473 Alpha virt. eigenvalues -- 3.55933 3.58766 3.60677 3.60864 3.63598 Alpha virt. eigenvalues -- 3.65351 3.65880 3.69916 3.72963 3.73993 Alpha virt. eigenvalues -- 3.80083 3.81731 3.85873 3.90945 3.93770 Alpha virt. eigenvalues -- 4.18922 4.19704 4.21158 4.23233 4.23795 Alpha virt. eigenvalues -- 4.27804 4.31120 4.39680 4.41638 4.42230 Alpha virt. eigenvalues -- 4.46398 5.97209 6.40375 6.43795 6.49420 Alpha virt. eigenvalues -- 9.10144 9.10284 9.23265 9.27081 9.46590 Alpha virt. eigenvalues -- 11.54698 11.66682 11.74081 23.85197 23.89539 Alpha virt. eigenvalues -- 23.96527 23.99474 24.01468 24.04324 66.89365 Alpha virt. eigenvalues -- 141.47480 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.759300 0.239145 0.014322 -0.053757 0.043016 -0.024150 2 Si 0.239145 11.528765 0.297989 -0.063060 -0.043354 0.001744 3 C 0.014322 0.297989 5.728401 0.093406 -0.067003 0.012165 4 C -0.053757 -0.063060 0.093406 5.300607 0.125449 -0.032583 5 C 0.043016 -0.043354 -0.067003 0.125449 5.382583 0.399051 6 H -0.024150 0.001744 0.012165 -0.032583 0.399051 0.608750 7 H -0.081964 0.018664 -0.009859 -0.049650 0.464067 -0.040338 8 H -0.008244 0.014347 -0.069909 0.453329 -0.054577 -0.008745 9 H 0.018835 0.003627 -0.018979 0.396488 -0.042640 -0.000708 10 H -0.015132 -0.006567 0.400821 -0.056092 0.020024 -0.000146 11 H 0.000936 -0.034301 0.383602 -0.018327 0.013689 -0.000186 12 F 0.049338 0.289744 0.017484 -0.008240 -0.025357 -0.000070 13 C -0.030111 0.267865 -0.077565 0.071097 -0.017165 -0.000997 14 C 0.042938 -0.112854 -0.003806 0.004095 -0.016779 -0.000154 15 H -0.001472 -0.002851 -0.000625 -0.000457 -0.000463 0.000001 16 H 0.000504 0.007056 0.000732 0.000307 -0.000077 -0.000000 17 H -0.004972 0.000141 -0.001999 -0.000491 0.001947 0.000007 18 H -0.000482 -0.031402 -0.010969 0.001018 0.001544 0.000008 19 H -0.000934 0.001349 0.007509 -0.006308 -0.001760 0.000031 20 H 0.396660 -0.029211 -0.001221 0.014150 -0.015869 -0.001327 21 H 0.373849 -0.010347 -0.014430 0.013316 -0.035407 -0.012363 7 8 9 10 11 12 1 C -0.081964 -0.008244 0.018835 -0.015132 0.000936 0.049338 2 Si 0.018664 0.014347 0.003627 -0.006567 -0.034301 0.289744 3 C -0.009859 -0.069909 -0.018979 0.400821 0.383602 0.017484 4 C -0.049650 0.453329 0.396488 -0.056092 -0.018327 -0.008240 5 C 0.464067 -0.054577 -0.042640 0.020024 0.013689 -0.025357 6 H -0.040338 -0.008745 -0.000708 -0.000146 -0.000186 -0.000070 7 H 0.588243 0.007976 -0.007874 0.000812 -0.000247 -0.000654 8 H 0.007976 0.604672 -0.040342 0.007606 -0.010860 -0.000157 9 H -0.007874 -0.040342 0.605050 -0.011556 -0.000655 -0.000046 10 H 0.000812 0.007606 -0.011556 0.563261 -0.030132 -0.001588 11 H -0.000247 -0.010860 -0.000655 -0.030132 0.575371 0.000673 12 F -0.000654 -0.000157 -0.000046 -0.001588 0.000673 9.254578 13 C 0.000837 -0.001135 -0.001456 -0.001245 0.001474 -0.023508 14 C -0.000694 -0.000125 0.000350 -0.001714 0.002852 -0.020163 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 -0.003734 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 0.007537 0.001027 -0.000135 -0.000136 -0.000177 0.000637 13 14 15 16 17 18 1 C -0.030111 0.042938 -0.001472 0.000504 -0.004972 -0.000482 2 Si 0.267865 -0.112854 -0.002851 0.007056 0.000141 -0.031402 3 C -0.077565 -0.003806 -0.000625 0.000732 -0.001999 -0.010969 4 C 0.071097 0.004095 -0.000457 0.000307 -0.000491 0.001018 5 C -0.017165 -0.016779 -0.000463 -0.000077 0.001947 0.001544 6 H -0.000997 -0.000154 0.000001 -0.000000 0.000007 0.000008 7 H 0.000837 -0.000694 0.000003 -0.000000 0.000006 0.000003 8 H -0.001135 -0.000125 0.000003 -0.000001 0.000010 0.000057 9 H -0.001456 0.000350 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001245 -0.001714 0.000006 0.000004 0.000001 0.000029 11 H 0.001474 0.002852 0.000005 -0.000015 0.000015 0.001414 12 F -0.023508 -0.020163 0.003305 -0.000235 -0.000510 -0.003734 13 C 5.538812 0.072444 -0.069295 -0.028765 -0.045808 0.413442 14 C 0.072444 5.340178 0.444901 0.396268 0.415659 -0.026910 15 H -0.069295 0.444901 0.548042 -0.031160 -0.031745 -0.005118 16 H -0.028765 0.396268 -0.031160 0.586903 -0.032743 -0.007458 17 H -0.045808 0.415659 -0.031745 -0.032743 0.576943 0.007490 18 H 0.413442 -0.026910 -0.005118 -0.007458 0.007490 0.572274 19 H 0.377864 -0.039583 0.007423 -0.007829 -0.005849 -0.035198 20 H -0.004101 0.001944 0.000073 0.000009 -0.000203 -0.000100 21 H 0.009834 -0.002929 0.000087 -0.000100 0.000590 -0.000046 19 20 21 1 C -0.000934 0.396660 0.373849 2 Si 0.001349 -0.029211 -0.010347 3 C 0.007509 -0.001221 -0.014430 4 C -0.006308 0.014150 0.013316 5 C -0.001760 -0.015869 -0.035407 6 H 0.000031 -0.001327 -0.012363 7 H 0.000001 -0.008417 0.007537 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 0.377864 -0.004101 0.009834 14 C -0.039583 0.001944 -0.002929 15 H 0.007423 0.000073 0.000087 16 H -0.007829 0.000009 -0.000100 17 H -0.005849 -0.000203 0.000590 18 H -0.035198 -0.000100 -0.000046 19 H 0.579508 0.000100 -0.000069 20 H 0.000100 0.561267 -0.031875 21 H -0.000069 -0.031875 0.578298 Mulliken charges: 1 1 C -0.717625 2 Si 1.663510 3 C -0.680065 4 C -0.184297 5 C -0.130920 6 H 0.100010 7 H 0.111548 8 H 0.105033 9 H 0.100200 10 H 0.131684 11 H 0.114430 12 F -0.531244 13 C -0.452519 14 C -0.495919 15 H 0.139335 16 H 0.116601 17 H 0.121511 18 H 0.124139 19 H 0.120714 20 H 0.121032 21 H 0.122840 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473753 2 Si 1.663510 3 C -0.433951 4 C 0.020937 5 C 0.080638 12 F -0.531244 13 C -0.207666 14 C -0.118472 APT charges: 1 1 C -0.293543 2 Si 1.581338 3 C -0.290985 4 C 0.115334 5 C 0.120431 6 H -0.059756 7 H -0.040058 8 H -0.044888 9 H -0.054495 10 H -0.019807 11 H -0.003130 12 F -0.695491 13 C -0.277265 14 C 0.091227 15 H -0.007645 16 H -0.046731 17 H -0.015078 18 H -0.026084 19 H -0.013650 20 H -0.008809 21 H -0.010914 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313267 2 Si 1.581338 3 C -0.313923 4 C 0.015951 5 C 0.020617 12 F -0.695491 13 C -0.316999 14 C 0.021773 Electronic spatial extent (au): = 1312.6870 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3775 Y= 0.4956 Z= -1.7626 Tot= 1.8695 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2697 YY= -57.9172 ZZ= -60.6443 XY= 0.3437 XZ= -1.9415 YZ= 1.3173 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3407 YY= 0.6932 ZZ= -2.0339 XY= 0.3437 XZ= -1.9415 YZ= 1.3173 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1397 YYY= -6.4769 ZZZ= 5.0090 XYY= 2.1401 XXY= -3.2864 XXZ= 4.4476 XZZ= -1.2065 YZZ= 2.0396 YYZ= 3.1253 XYZ= 2.4018 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.4640 YYYY= -363.4989 ZZZZ= -288.7548 XXXY= -7.3686 XXXZ= 3.9640 YYYX= -6.3527 YYYZ= -8.9410 ZZZX= 2.3003 ZZZY= -3.2005 XXYY= -256.2526 XXZZ= -242.0816 YYZZ= -107.1541 XXYZ= -5.0855 YYXZ= 1.6528 ZZXY= 1.3475 N-N= 4.849714962958D+02 E-N=-2.446293367686D+03 KE= 6.240413746627D+02 Exact polarizability: 108.078 0.775 88.525 -0.640 2.813 80.885 Approx polarizability: 132.853 -0.452 124.795 -0.225 0.472 122.077 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 0.000075849 -0.000334443 -0.000377880 2 14 -0.000852477 0.000764485 -0.000421769 3 6 0.000140866 -0.000006373 -0.000265360 4 6 0.000023688 -0.000044236 0.000089601 5 6 -0.000052836 0.000017591 0.000150836 6 1 0.000023800 0.000007713 -0.000024716 7 1 -0.000005641 0.000054852 0.000026579 8 1 0.000026886 0.000044602 0.000026841 9 1 0.000003966 -0.000011839 -0.000040248 10 1 0.000048153 0.000061971 0.000040189 11 1 -0.000027125 -0.000058658 0.000016918 12 9 0.000336760 -0.000327306 0.000843809 13 6 0.000130510 -0.000135237 -0.000073340 14 6 0.000062657 -0.000006898 -0.000003209 15 1 0.000003573 0.000024973 0.000006201 16 1 0.000012703 0.000033561 0.000005547 17 1 -0.000034106 -0.000011494 -0.000012869 18 1 -0.000007480 -0.000014546 -0.000045417 19 1 0.000010318 0.000034912 0.000003372 20 1 0.000067478 -0.000140608 0.000027183 21 1 0.000012457 0.000046978 0.000027732 ------------------------------------------------------------------- Cartesian Forces: Max 0.000852477 RMS 0.000214961 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 484.9847938872 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-77271/392/Gau-380464.chk" B after Tr= -0.000032 -0.000014 0.000058 Rot= 1.000000 -0.000010 -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) = -626.034852613 A.U. after 7 cycles NFock= 7 Conv=0.84D-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 0.51462423D+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 1.17D-03. 63 vectors produced by pass 4 Test12= 1.45D-14 1.52D-09 XBig12= 2.87D-07 4.53D-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= 2.28D-13 4.93D-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= 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 -- -66.10926 -24.64832 -10.17186 -10.17094 -10.16593 Alpha occ. eigenvalues -- -10.16072 -10.15274 -10.15256 -5.27928 -3.64006 Alpha occ. eigenvalues -- -3.63659 -3.63587 -1.16555 -0.80777 -0.76029 Alpha occ. eigenvalues -- -0.71202 -0.65204 -0.62018 -0.56999 -0.51494 Alpha occ. eigenvalues -- -0.47212 -0.46757 -0.44918 -0.44110 -0.43073 Alpha occ. eigenvalues -- -0.41363 -0.40938 -0.39081 -0.37095 -0.36566 Alpha occ. eigenvalues -- -0.35557 -0.35467 -0.34006 -0.33061 -0.28812 Alpha occ. eigenvalues -- -0.28366 Alpha virt. eigenvalues -- -0.00744 0.00511 0.01399 0.01887 0.03328 Alpha virt. eigenvalues -- 0.03663 0.04077 0.05095 0.05547 0.05898 Alpha virt. eigenvalues -- 0.06267 0.07218 0.08215 0.08564 0.08833 Alpha virt. eigenvalues -- 0.09912 0.10345 0.10766 0.11368 0.11570 Alpha virt. eigenvalues -- 0.11927 0.12469 0.12821 0.13475 0.14435 Alpha virt. eigenvalues -- 0.14675 0.15241 0.15692 0.16233 0.16397 Alpha virt. eigenvalues -- 0.17200 0.18173 0.20089 0.20559 0.20805 Alpha virt. eigenvalues -- 0.21158 0.22860 0.22944 0.24365 0.24936 Alpha virt. eigenvalues -- 0.25709 0.26259 0.26757 0.28094 0.29518 Alpha virt. eigenvalues -- 0.30331 0.30514 0.30931 0.32900 0.33443 Alpha virt. eigenvalues -- 0.33970 0.35520 0.36189 0.36945 0.37658 Alpha virt. eigenvalues -- 0.39802 0.41187 0.42065 0.42233 0.43505 Alpha virt. eigenvalues -- 0.44430 0.46191 0.46710 0.47221 0.48900 Alpha virt. eigenvalues -- 0.51204 0.51345 0.52133 0.54729 0.55203 Alpha virt. eigenvalues -- 0.55738 0.57307 0.58158 0.60248 0.60996 Alpha virt. eigenvalues -- 0.62154 0.63010 0.63685 0.63866 0.65075 Alpha virt. eigenvalues -- 0.66340 0.67082 0.67323 0.70559 0.70845 Alpha virt. eigenvalues -- 0.71918 0.72305 0.73416 0.74269 0.75120 Alpha virt. eigenvalues -- 0.75446 0.76414 0.77439 0.80277 0.80942 Alpha virt. eigenvalues -- 0.83225 0.85841 0.86575 0.88215 0.89278 Alpha virt. eigenvalues -- 0.92254 0.94095 0.95518 0.97452 0.98448 Alpha virt. eigenvalues -- 1.04002 1.05347 1.06685 1.08558 1.09040 Alpha virt. eigenvalues -- 1.13134 1.14737 1.15522 1.18220 1.18953 Alpha virt. eigenvalues -- 1.23323 1.23898 1.25472 1.27061 1.28431 Alpha virt. eigenvalues -- 1.29378 1.31075 1.32964 1.35485 1.36864 Alpha virt. eigenvalues -- 1.38122 1.38583 1.39960 1.43564 1.44099 Alpha virt. eigenvalues -- 1.46130 1.47675 1.48645 1.51017 1.52510 Alpha virt. eigenvalues -- 1.57133 1.65116 1.68274 1.69498 1.72929 Alpha virt. eigenvalues -- 1.73779 1.77978 1.80029 1.80554 1.82426 Alpha virt. eigenvalues -- 1.84291 1.86710 1.87299 1.88329 1.89878 Alpha virt. eigenvalues -- 1.91681 1.93581 1.97994 1.99861 2.02120 Alpha virt. eigenvalues -- 2.02887 2.07614 2.09214 2.12001 2.14100 Alpha virt. eigenvalues -- 2.16159 2.18097 2.19672 2.21571 2.22896 Alpha virt. eigenvalues -- 2.23690 2.25761 2.27137 2.28594 2.30697 Alpha virt. eigenvalues -- 2.32573 2.33670 2.35014 2.37587 2.38637 Alpha virt. eigenvalues -- 2.39613 2.42682 2.43688 2.46530 2.47313 Alpha virt. eigenvalues -- 2.51812 2.56423 2.57204 2.60874 2.64474 Alpha virt. eigenvalues -- 2.70428 2.73779 2.75570 2.76817 2.78098 Alpha virt. eigenvalues -- 2.80034 2.80962 2.81554 2.83511 2.84847 Alpha virt. eigenvalues -- 2.87239 2.90215 2.91264 2.98277 3.03601 Alpha virt. eigenvalues -- 3.12036 3.20665 3.21812 3.23712 3.26788 Alpha virt. eigenvalues -- 3.27657 3.28668 3.29456 3.32924 3.36025 Alpha virt. eigenvalues -- 3.40564 3.41886 3.44011 3.44734 3.47383 Alpha virt. eigenvalues -- 3.49562 3.51082 3.52600 3.54724 3.55442 Alpha virt. eigenvalues -- 3.55906 3.58772 3.60713 3.60856 3.63603 Alpha virt. eigenvalues -- 3.65374 3.65888 3.69934 3.72957 3.73986 Alpha virt. eigenvalues -- 3.80098 3.81734 3.85892 3.90939 3.93737 Alpha virt. eigenvalues -- 4.18910 4.19724 4.21150 4.23233 4.23807 Alpha virt. eigenvalues -- 4.27826 4.31096 4.39699 4.41649 4.42232 Alpha virt. eigenvalues -- 4.46468 5.97217 6.40360 6.43778 6.49382 Alpha virt. eigenvalues -- 9.10123 9.10269 9.23258 9.27054 9.46588 Alpha virt. eigenvalues -- 11.54712 11.66648 11.74090 23.85216 23.89530 Alpha virt. eigenvalues -- 23.96541 23.99493 24.01488 24.04322 66.89347 Alpha virt. eigenvalues -- 141.47477 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.761482 0.238490 0.013468 -0.053298 0.041965 -0.024196 2 Si 0.238490 11.529068 0.297465 -0.063917 -0.042417 0.001737 3 C 0.013468 0.297465 5.728329 0.093766 -0.066684 0.012132 4 C -0.053298 -0.063917 0.093766 5.300984 0.124917 -0.032640 5 C 0.041965 -0.042417 -0.066684 0.124917 5.383603 0.399222 6 H -0.024196 0.001737 0.012132 -0.032640 0.399222 0.608601 7 H -0.081807 0.018684 -0.009879 -0.049489 0.463834 -0.040314 8 H -0.008243 0.014316 -0.070146 0.453499 -0.054617 -0.008784 9 H 0.018786 0.003722 -0.018917 0.396414 -0.042710 -0.000702 10 H -0.015355 -0.006467 0.400754 -0.056497 0.020290 -0.000147 11 H 0.000970 -0.033961 0.383955 -0.018315 0.013523 -0.000184 12 F 0.049439 0.289957 0.017473 -0.008258 -0.025252 -0.000069 13 C -0.029684 0.267991 -0.076985 0.070895 -0.017202 -0.001002 14 C 0.043030 -0.112691 -0.003617 0.004096 -0.016739 -0.000149 15 H -0.001467 -0.002873 -0.000626 -0.000454 -0.000470 0.000001 16 H 0.000510 0.007034 0.000722 0.000306 -0.000075 -0.000000 17 H -0.005047 0.000220 -0.001988 -0.000490 0.001961 0.000007 18 H -0.000532 -0.031334 -0.010884 0.001027 0.001521 0.000008 19 H -0.000903 0.001323 0.007418 -0.006298 -0.001775 0.000031 20 H 0.396511 -0.029377 -0.001283 0.014168 -0.015811 -0.001318 21 H 0.373990 -0.010525 -0.014188 0.013382 -0.035337 -0.012346 7 8 9 10 11 12 1 C -0.081807 -0.008243 0.018786 -0.015355 0.000970 0.049439 2 Si 0.018684 0.014316 0.003722 -0.006467 -0.033961 0.289957 3 C -0.009879 -0.070146 -0.018917 0.400754 0.383955 0.017473 4 C -0.049489 0.453499 0.396414 -0.056497 -0.018315 -0.008258 5 C 0.463834 -0.054617 -0.042710 0.020290 0.013523 -0.025252 6 H -0.040314 -0.008784 -0.000702 -0.000147 -0.000184 -0.000069 7 H 0.588171 0.007977 -0.007848 0.000821 -0.000243 -0.000661 8 H 0.007977 0.604661 -0.040345 0.007632 -0.010739 -0.000155 9 H -0.007848 -0.040345 0.605166 -0.011583 -0.000673 -0.000046 10 H 0.000821 0.007632 -0.011583 0.563344 -0.030124 -0.001557 11 H -0.000243 -0.010739 -0.000673 -0.030124 0.574944 0.000668 12 F -0.000661 -0.000155 -0.000046 -0.001557 0.000668 9.253735 13 C 0.000846 -0.001106 -0.001455 -0.001262 0.001447 -0.023549 14 C -0.000690 -0.000117 0.000347 -0.001719 0.002779 -0.020175 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003307 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 0.001397 -0.003717 19 H 0.000000 0.000170 0.000022 0.000038 0.000431 0.002371 20 H -0.008535 -0.000142 -0.000179 0.000019 0.000007 -0.002599 21 H 0.007512 0.001008 -0.000134 -0.000136 -0.000175 0.000627 13 14 15 16 17 18 1 C -0.029684 0.043030 -0.001467 0.000510 -0.005047 -0.000532 2 Si 0.267991 -0.112691 -0.002873 0.007034 0.000220 -0.031334 3 C -0.076985 -0.003617 -0.000626 0.000722 -0.001988 -0.010884 4 C 0.070895 0.004096 -0.000454 0.000306 -0.000490 0.001027 5 C -0.017202 -0.016739 -0.000470 -0.000075 0.001961 0.001521 6 H -0.001002 -0.000149 0.000001 -0.000000 0.000007 0.000008 7 H 0.000846 -0.000690 0.000003 -0.000000 0.000006 0.000003 8 H -0.001106 -0.000117 0.000003 -0.000001 0.000010 0.000057 9 H -0.001455 0.000347 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001262 -0.001719 0.000006 0.000004 0.000001 0.000029 11 H 0.001447 0.002779 0.000005 -0.000015 0.000015 0.001397 12 F -0.023549 -0.020175 0.003307 -0.000236 -0.000509 -0.003717 13 C 5.536720 0.073227 -0.069463 -0.028633 -0.045830 0.413526 14 C 0.073227 5.338848 0.445066 0.396208 0.415594 -0.026912 15 H -0.069463 0.445066 0.548193 -0.031166 -0.031792 -0.005114 16 H -0.028633 0.396208 -0.031166 0.586841 -0.032741 -0.007422 17 H -0.045830 0.415594 -0.031792 -0.032741 0.577209 0.007489 18 H 0.413526 -0.026912 -0.005114 -0.007422 0.007489 0.572296 19 H 0.377843 -0.039413 0.007424 -0.007791 -0.005868 -0.035215 20 H -0.004251 0.001995 0.000073 0.000009 -0.000203 -0.000100 21 H 0.009786 -0.002882 0.000087 -0.000100 0.000595 -0.000046 19 20 21 1 C -0.000903 0.396511 0.373990 2 Si 0.001323 -0.029377 -0.010525 3 C 0.007418 -0.001283 -0.014188 4 C -0.006298 0.014168 0.013382 5 C -0.001775 -0.015811 -0.035337 6 H 0.000031 -0.001318 -0.012346 7 H 0.000000 -0.008535 0.007512 8 H 0.000170 -0.000142 0.001008 9 H 0.000022 -0.000179 -0.000134 10 H 0.000038 0.000019 -0.000136 11 H 0.000431 0.000007 -0.000175 12 F 0.002371 -0.002599 0.000627 13 C 0.377843 -0.004251 0.009786 14 C -0.039413 0.001995 -0.002882 15 H 0.007424 0.000073 0.000087 16 H -0.007791 0.000009 -0.000100 17 H -0.005868 -0.000203 0.000595 18 H -0.035215 -0.000100 -0.000046 19 H 0.579613 0.000101 -0.000070 20 H 0.000101 0.561269 -0.031810 21 H -0.000070 -0.031810 0.577851 Mulliken charges: 1 1 C -0.718108 2 Si 1.663555 3 C -0.680284 4 C -0.183797 5 C -0.131747 6 H 0.100112 7 H 0.111609 8 H 0.105063 9 H 0.100136 10 H 0.131910 11 H 0.114288 12 F -0.530795 13 C -0.451862 14 C -0.496087 15 H 0.139257 16 H 0.116547 17 H 0.121363 18 H 0.123926 19 H 0.120550 20 H 0.121455 21 H 0.122911 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473742 2 Si 1.663555 3 C -0.434086 4 C 0.021402 5 C 0.079974 12 F -0.530795 13 C -0.207386 14 C -0.118921 APT charges: 1 1 C -0.294175 2 Si 1.581318 3 C -0.291055 4 C 0.115273 5 C 0.120484 6 H -0.059528 7 H -0.039971 8 H -0.044895 9 H -0.054685 10 H -0.020143 11 H -0.002769 12 F -0.695280 13 C -0.276471 14 C 0.091034 15 H -0.007769 16 H -0.046792 17 H -0.015245 18 H -0.026195 19 H -0.013906 20 H -0.008936 21 H -0.010296 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313407 2 Si 1.581318 3 C -0.313967 4 C 0.015693 5 C 0.020985 12 F -0.695280 13 C -0.316572 14 C 0.021229 Electronic spatial extent (au): = 1312.6665 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3873 Y= 0.5045 Z= -1.7511 Tot= 1.8630 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2905 YY= -57.9154 ZZ= -60.6404 XY= 0.3371 XZ= -1.9351 YZ= 1.3145 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3249 YY= 0.7000 ZZ= -2.0250 XY= 0.3371 XZ= -1.9351 YZ= 1.3145 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0868 YYY= -6.4690 ZZZ= 5.0506 XYY= 2.1175 XXY= -3.2547 XXZ= 4.4594 XZZ= -1.2296 YZZ= 2.0411 YYZ= 3.0809 XYZ= 2.3929 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.6518 YYYY= -363.4146 ZZZZ= -288.8125 XXXY= -7.4625 XXXZ= 3.9724 YYYX= -6.3838 YYYZ= -8.9521 ZZZX= 2.3355 ZZZY= -3.1845 XXYY= -256.2517 XXZZ= -242.1160 YYZZ= -107.1232 XXYZ= -5.0786 YYXZ= 1.7165 ZZXY= 1.3485 N-N= 4.849847938872D+02 E-N=-2.446318640385D+03 KE= 6.240419883708D+02 Exact polarizability: 108.080 0.783 88.509 -0.635 2.809 80.891 Approx polarizability: 132.847 -0.444 124.773 -0.208 0.462 122.088 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 0.000270819 0.000218271 0.000452581 2 14 -0.000136977 -0.000044744 -0.001487058 3 6 -0.000111904 0.000259295 0.000410667 4 6 -0.000191480 -0.000188087 -0.000226591 5 6 -0.000025326 -0.000092068 0.000004349 6 1 0.000022560 0.000009581 -0.000002657 7 1 -0.000044806 -0.000032077 -0.000021770 8 1 0.000022716 -0.000051375 -0.000025385 9 1 -0.000018446 -0.000011590 -0.000038312 10 1 0.000028252 -0.000074221 -0.000029808 11 1 0.000103349 0.000111960 -0.000009518 12 9 0.000205955 -0.000210031 0.000872502 13 6 -0.000072454 0.000045800 0.000182341 14 6 -0.000065124 -0.000028760 0.000069685 15 1 0.000041517 0.000029460 -0.000002946 16 1 -0.000044701 -0.000031349 -0.000042250 17 1 -0.000000573 -0.000001154 -0.000026200 18 1 -0.000017220 0.000001885 -0.000009196 19 1 0.000028905 0.000037889 0.000012777 20 1 0.000033883 0.000123958 -0.000041906 21 1 -0.000028945 -0.000072641 -0.000041307 ------------------------------------------------------------------- Cartesian Forces: Max 0.001487058 RMS 0.000249268 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 484.8925006613 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-77271/392/Gau-380464.chk" B after Tr= 0.000032 0.000014 -0.000058 Rot= 1.000000 0.000010 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) = -626.034852628 A.U. after 7 cycles NFock= 7 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 0.51871470D+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 2.39D-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 1.68D-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= 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 -- -66.10934 -24.64742 -10.17209 -10.17105 -10.16603 Alpha occ. eigenvalues -- -10.16090 -10.15286 -10.15265 -5.27934 -3.64013 Alpha occ. eigenvalues -- -3.63665 -3.63592 -1.16400 -0.80771 -0.76058 Alpha occ. eigenvalues -- -0.71204 -0.65216 -0.62035 -0.57014 -0.51426 Alpha occ. eigenvalues -- -0.47201 -0.46746 -0.44930 -0.44071 -0.43033 Alpha occ. eigenvalues -- -0.41296 -0.40870 -0.39092 -0.37106 -0.36563 Alpha occ. eigenvalues -- -0.35570 -0.35478 -0.34011 -0.33076 -0.28844 Alpha occ. eigenvalues -- -0.28378 Alpha virt. eigenvalues -- -0.00753 0.00506 0.01394 0.01893 0.03323 Alpha virt. eigenvalues -- 0.03651 0.04068 0.05092 0.05548 0.05890 Alpha virt. eigenvalues -- 0.06264 0.07217 0.08214 0.08563 0.08833 Alpha virt. eigenvalues -- 0.09911 0.10348 0.10757 0.11356 0.11569 Alpha virt. eigenvalues -- 0.11919 0.12468 0.12825 0.13470 0.14440 Alpha virt. eigenvalues -- 0.14669 0.15239 0.15680 0.16230 0.16391 Alpha virt. eigenvalues -- 0.17195 0.18163 0.20071 0.20536 0.20806 Alpha virt. eigenvalues -- 0.21163 0.22851 0.22939 0.24336 0.24925 Alpha virt. eigenvalues -- 0.25707 0.26265 0.26762 0.28068 0.29530 Alpha virt. eigenvalues -- 0.30312 0.30513 0.30925 0.32898 0.33463 Alpha virt. eigenvalues -- 0.33968 0.35533 0.36194 0.36940 0.37658 Alpha virt. eigenvalues -- 0.39792 0.41167 0.42057 0.42236 0.43497 Alpha virt. eigenvalues -- 0.44420 0.46186 0.46710 0.47210 0.48906 Alpha virt. eigenvalues -- 0.51200 0.51346 0.52131 0.54712 0.55175 Alpha virt. eigenvalues -- 0.55712 0.57284 0.58143 0.60231 0.60986 Alpha virt. eigenvalues -- 0.62151 0.62985 0.63680 0.63855 0.65071 Alpha virt. eigenvalues -- 0.66347 0.67070 0.67318 0.70541 0.70850 Alpha virt. eigenvalues -- 0.71882 0.72290 0.73412 0.74218 0.75115 Alpha virt. eigenvalues -- 0.75440 0.76400 0.77451 0.80250 0.80925 Alpha virt. eigenvalues -- 0.83217 0.85844 0.86599 0.88243 0.89268 Alpha virt. eigenvalues -- 0.92229 0.94048 0.95552 0.97479 0.98400 Alpha virt. eigenvalues -- 1.04017 1.05332 1.06649 1.08570 1.09041 Alpha virt. eigenvalues -- 1.13114 1.14700 1.15532 1.18236 1.18947 Alpha virt. eigenvalues -- 1.23314 1.23884 1.25422 1.27061 1.28451 Alpha virt. eigenvalues -- 1.29358 1.31079 1.32930 1.35467 1.36888 Alpha virt. eigenvalues -- 1.38156 1.38567 1.39954 1.43549 1.44066 Alpha virt. eigenvalues -- 1.46136 1.47693 1.48710 1.51053 1.52507 Alpha virt. eigenvalues -- 1.57116 1.65105 1.68310 1.69467 1.72999 Alpha virt. eigenvalues -- 1.73786 1.77926 1.80019 1.80525 1.82430 Alpha virt. eigenvalues -- 1.84290 1.86674 1.87251 1.88413 1.89873 Alpha virt. eigenvalues -- 1.91681 1.93548 1.98053 1.99907 2.02015 Alpha virt. eigenvalues -- 2.02929 2.07592 2.09201 2.12003 2.14064 Alpha virt. eigenvalues -- 2.16138 2.18110 2.19695 2.21527 2.22807 Alpha virt. eigenvalues -- 2.23697 2.25742 2.27158 2.28563 2.30688 Alpha virt. eigenvalues -- 2.32588 2.33618 2.35003 2.37574 2.38630 Alpha virt. eigenvalues -- 2.39593 2.42709 2.43712 2.46485 2.47284 Alpha virt. eigenvalues -- 2.51810 2.56403 2.57186 2.60924 2.64463 Alpha virt. eigenvalues -- 2.70399 2.73811 2.75520 2.76735 2.78117 Alpha virt. eigenvalues -- 2.79990 2.80933 2.81531 2.83451 2.84816 Alpha virt. eigenvalues -- 2.86982 2.90033 2.91157 2.98175 3.03600 Alpha virt. eigenvalues -- 3.12025 3.20625 3.21802 3.23702 3.26771 Alpha virt. eigenvalues -- 3.27614 3.28672 3.29460 3.32903 3.35918 Alpha virt. eigenvalues -- 3.40620 3.41882 3.44027 3.44726 3.47438 Alpha virt. eigenvalues -- 3.49570 3.51076 3.52604 3.54716 3.55514 Alpha virt. eigenvalues -- 3.55926 3.58781 3.60647 3.60850 3.63604 Alpha virt. eigenvalues -- 3.65322 3.65838 3.69907 3.72936 3.73930 Alpha virt. eigenvalues -- 3.80074 3.81730 3.85842 3.90914 3.93755 Alpha virt. eigenvalues -- 4.18894 4.19702 4.21139 4.23242 4.23785 Alpha virt. eigenvalues -- 4.27783 4.31092 4.39638 4.41616 4.42198 Alpha virt. eigenvalues -- 4.46252 5.97239 6.40421 6.43835 6.49488 Alpha virt. eigenvalues -- 9.10180 9.10324 9.23282 9.27084 9.46346 Alpha virt. eigenvalues -- 11.54713 11.66470 11.73992 23.85149 23.89536 Alpha virt. eigenvalues -- 23.96510 23.99465 24.01457 24.04328 66.89341 Alpha virt. eigenvalues -- 141.47445 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.760776 0.238970 0.014853 -0.054123 0.042530 -0.024198 2 Si 0.238970 11.529523 0.297969 -0.062622 -0.043229 0.001739 3 C 0.014853 0.297969 5.730880 0.091848 -0.067278 0.012185 4 C -0.054123 -0.062622 0.091848 5.301182 0.125782 -0.032590 5 C 0.042530 -0.043229 -0.067278 0.125782 5.382702 0.399077 6 H -0.024198 0.001739 0.012185 -0.032590 0.399077 0.608679 7 H -0.081696 0.018561 -0.009754 -0.049584 0.463901 -0.040304 8 H -0.008229 0.014305 -0.069904 0.453296 -0.054478 -0.008754 9 H 0.018763 0.003613 -0.018845 0.396414 -0.042533 -0.000695 10 H -0.015132 -0.006712 0.400864 -0.056071 0.020129 -0.000147 11 H 0.000940 -0.034469 0.383434 -0.018185 0.013678 -0.000187 12 F 0.049048 0.290969 0.017135 -0.008118 -0.025489 -0.000070 13 C -0.030423 0.267982 -0.077821 0.071148 -0.017050 -0.000994 14 C 0.043031 -0.112801 -0.003847 0.004155 -0.016811 -0.000154 15 H -0.001425 -0.002830 -0.000616 -0.000461 -0.000465 0.000001 16 H 0.000489 0.007095 0.000735 0.000308 -0.000078 -0.000000 17 H -0.004996 0.000008 -0.002015 -0.000489 0.001964 0.000007 18 H -0.000462 -0.031524 -0.010958 0.001040 0.001535 0.000008 19 H -0.000893 0.001356 0.007576 -0.006367 -0.001763 0.000031 20 H 0.396406 -0.029218 -0.001284 0.014134 -0.015516 -0.001319 21 H 0.374008 -0.010472 -0.014399 0.013373 -0.035560 -0.012390 7 8 9 10 11 12 1 C -0.081696 -0.008229 0.018763 -0.015132 0.000940 0.049048 2 Si 0.018561 0.014305 0.003613 -0.006712 -0.034469 0.290969 3 C -0.009754 -0.069904 -0.018845 0.400864 0.383434 0.017135 4 C -0.049584 0.453296 0.396414 -0.056071 -0.018185 -0.008118 5 C 0.463901 -0.054478 -0.042533 0.020129 0.013678 -0.025489 6 H -0.040304 -0.008754 -0.000695 -0.000147 -0.000187 -0.000070 7 H 0.587858 0.007956 -0.007819 0.000807 -0.000248 -0.000641 8 H 0.007956 0.604583 -0.040317 0.007596 -0.010872 -0.000153 9 H -0.007819 -0.040317 0.604733 -0.011497 -0.000665 -0.000045 10 H 0.000807 0.007596 -0.011497 0.562741 -0.030052 -0.001537 11 H -0.000248 -0.010872 -0.000665 -0.030052 0.575298 0.000670 12 F -0.000641 -0.000153 -0.000045 -0.001537 0.000670 9.252676 13 C 0.000833 -0.001150 -0.001452 -0.001257 0.001488 -0.023454 14 C -0.000695 -0.000126 0.000348 -0.001710 0.002868 -0.020199 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003287 16 H -0.000000 -0.000001 -0.000000 0.000004 -0.000016 -0.000232 17 H 0.000006 0.000010 0.000000 0.000001 0.000015 -0.000507 18 H 0.000003 0.000057 -0.000001 0.000029 0.001421 -0.003728 19 H 0.000001 0.000171 0.000022 0.000037 0.000435 0.002361 20 H -0.008366 -0.000137 -0.000177 0.000021 0.000006 -0.002602 21 H 0.007513 0.001016 -0.000134 -0.000137 -0.000178 0.000634 13 14 15 16 17 18 1 C -0.030423 0.043031 -0.001425 0.000489 -0.004996 -0.000462 2 Si 0.267982 -0.112801 -0.002830 0.007095 0.000008 -0.031524 3 C -0.077821 -0.003847 -0.000616 0.000735 -0.002015 -0.010958 4 C 0.071148 0.004155 -0.000461 0.000308 -0.000489 0.001040 5 C -0.017050 -0.016811 -0.000465 -0.000078 0.001964 0.001535 6 H -0.000994 -0.000154 0.000001 -0.000000 0.000007 0.000008 7 H 0.000833 -0.000695 0.000003 -0.000000 0.000006 0.000003 8 H -0.001150 -0.000126 0.000003 -0.000001 0.000010 0.000057 9 H -0.001452 0.000348 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001257 -0.001710 0.000006 0.000004 0.000001 0.000029 11 H 0.001488 0.002868 0.000005 -0.000016 0.000015 0.001421 12 F -0.023454 -0.020199 0.003287 -0.000232 -0.000507 -0.003728 13 C 5.539098 0.072352 -0.069190 -0.028912 -0.045750 0.413286 14 C 0.072352 5.339999 0.444855 0.396350 0.415684 -0.026624 15 H -0.069190 0.444855 0.547753 -0.031144 -0.031730 -0.005075 16 H -0.028912 0.396350 -0.031144 0.586963 -0.032762 -0.007455 17 H -0.045750 0.415684 -0.031730 -0.032762 0.577072 0.007488 18 H 0.413286 -0.026624 -0.005075 -0.007455 0.007488 0.572201 19 H 0.377956 -0.039853 0.007424 -0.007858 -0.005899 -0.035212 20 H -0.004097 0.001948 0.000072 0.000009 -0.000204 -0.000100 21 H 0.009858 -0.002948 0.000086 -0.000100 0.000592 -0.000047 19 20 21 1 C -0.000893 0.396406 0.374008 2 Si 0.001356 -0.029218 -0.010472 3 C 0.007576 -0.001284 -0.014399 4 C -0.006367 0.014134 0.013373 5 C -0.001763 -0.015516 -0.035560 6 H 0.000031 -0.001319 -0.012390 7 H 0.000001 -0.008366 0.007513 8 H 0.000171 -0.000137 0.001016 9 H 0.000022 -0.000177 -0.000134 10 H 0.000037 0.000021 -0.000137 11 H 0.000435 0.000006 -0.000178 12 F 0.002361 -0.002602 0.000634 13 C 0.377956 -0.004097 0.009858 14 C -0.039853 0.001948 -0.002948 15 H 0.007424 0.000072 0.000086 16 H -0.007858 0.000009 -0.000100 17 H -0.005899 -0.000204 0.000592 18 H -0.035212 -0.000100 -0.000047 19 H 0.579640 0.000100 -0.000063 20 H 0.000100 0.560844 -0.031819 21 H -0.000063 -0.031819 0.578113 Mulliken charges: 1 1 C -0.718236 2 Si 1.661788 3 C -0.680758 4 C -0.184071 5 C -0.131049 6 H 0.100075 7 H 0.111666 8 H 0.105129 9 H 0.100288 10 H 0.132016 11 H 0.114614 12 F -0.530005 13 C -0.452451 14 C -0.495824 15 H 0.139441 16 H 0.116607 17 H 0.121504 18 H 0.124116 19 H 0.120798 20 H 0.121300 21 H 0.123053 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473883 2 Si 1.661788 3 C -0.434128 4 C 0.021346 5 C 0.080692 12 F -0.530005 13 C -0.207537 14 C -0.118273 APT charges: 1 1 C -0.294170 2 Si 1.581004 3 C -0.291320 4 C 0.115255 5 C 0.120442 6 H -0.059696 7 H -0.039882 8 H -0.044810 9 H -0.054280 10 H -0.019409 11 H -0.003063 12 F -0.696020 13 C -0.277156 14 C 0.091244 15 H -0.007506 16 H -0.046713 17 H -0.015096 18 H -0.025939 19 H -0.013768 20 H -0.008389 21 H -0.010729 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313288 2 Si 1.581004 3 C -0.313792 4 C 0.016165 5 C 0.020864 12 F -0.696020 13 C -0.316863 14 C 0.021929 Electronic spatial extent (au): = 1312.8397 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3882 Y= 0.5041 Z= -1.7827 Tot= 1.8929 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2576 YY= -57.9099 ZZ= -60.6725 XY= 0.3528 XZ= -1.9564 YZ= 1.3345 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3557 YY= 0.7034 ZZ= -2.0592 XY= 0.3528 XZ= -1.9564 YZ= 1.3345 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0911 YYY= -6.4659 ZZZ= 4.9351 XYY= 2.1232 XXY= -3.2863 XXZ= 4.4252 XZZ= -1.2395 YZZ= 2.0744 YYZ= 3.1101 XYZ= 2.4177 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.2028 YYYY= -363.3640 ZZZZ= -289.1423 XXXY= -7.3327 XXXZ= 3.9594 YYYX= -6.3652 YYYZ= -8.8819 ZZZX= 2.2033 ZZZY= -3.1042 XXYY= -256.2297 XXZZ= -242.0786 YYZZ= -107.1885 XXYZ= -5.0357 YYXZ= 1.6245 ZZXY= 1.3678 N-N= 4.848925006613D+02 E-N=-2.446134518533D+03 KE= 6.240368870139D+02 Exact polarizability: 108.072 0.775 88.511 -0.631 2.803 80.909 Approx polarizability: 132.848 -0.448 124.781 -0.210 0.460 122.117 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 -0.000268831 -0.000216857 -0.000452094 2 14 0.000134427 0.000048137 0.001477597 3 6 0.000112164 -0.000262281 -0.000413232 4 6 0.000191891 0.000187268 0.000225870 5 6 0.000022868 0.000091637 -0.000003595 6 1 -0.000022828 -0.000011166 0.000003422 7 1 0.000044654 0.000030540 0.000020682 8 1 -0.000022446 0.000051580 0.000024843 9 1 0.000018447 0.000010427 0.000037198 10 1 -0.000026674 0.000074012 0.000026521 11 1 -0.000103501 -0.000109793 0.000011128 12 9 -0.000203041 0.000205958 -0.000863160 13 6 0.000072277 -0.000045296 -0.000182482 14 6 0.000065922 0.000030492 -0.000068396 15 1 -0.000041921 -0.000028689 0.000003051 16 1 0.000044512 0.000033388 0.000043440 17 1 0.000000133 0.000001742 0.000027511 18 1 0.000017810 -0.000000269 0.000008672 19 1 -0.000028387 -0.000036509 -0.000012573 20 1 -0.000035161 -0.000125837 0.000040688 21 1 0.000027685 0.000071517 0.000044907 ------------------------------------------------------------------- Cartesian Forces: Max 0.001477597 RMS 0.000247772 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 484.8576162771 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-77271/392/Gau-380464.chk" B after Tr= 0.000048 -0.000026 0.000023 Rot= 1.000000 -0.000002 -0.000002 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) = -626.034852542 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 0.51413209D+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 2.40D-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 4.58D-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 4.91D-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= 8.88D-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 -- -66.10925 -24.64793 -10.17225 -10.17127 -10.16597 Alpha occ. eigenvalues -- -10.16078 -10.15289 -10.15270 -5.27927 -3.64005 Alpha occ. eigenvalues -- -3.63658 -3.63585 -1.16491 -0.80721 -0.76042 Alpha occ. eigenvalues -- -0.71181 -0.65202 -0.62023 -0.57025 -0.51460 Alpha occ. eigenvalues -- -0.47185 -0.46733 -0.44922 -0.44094 -0.43046 Alpha occ. eigenvalues -- -0.41329 -0.40909 -0.39081 -0.37099 -0.36559 Alpha occ. eigenvalues -- -0.35561 -0.35464 -0.34001 -0.33083 -0.28825 Alpha occ. eigenvalues -- -0.28374 Alpha virt. eigenvalues -- -0.00747 0.00510 0.01396 0.01892 0.03327 Alpha virt. eigenvalues -- 0.03663 0.04069 0.05093 0.05547 0.05895 Alpha virt. eigenvalues -- 0.06265 0.07218 0.08215 0.08563 0.08832 Alpha virt. eigenvalues -- 0.09911 0.10345 0.10758 0.11362 0.11568 Alpha virt. eigenvalues -- 0.11921 0.12471 0.12821 0.13466 0.14437 Alpha virt. eigenvalues -- 0.14675 0.15239 0.15685 0.16231 0.16394 Alpha virt. eigenvalues -- 0.17196 0.18167 0.20072 0.20547 0.20789 Alpha virt. eigenvalues -- 0.21161 0.22845 0.22936 0.24332 0.24909 Alpha virt. eigenvalues -- 0.25701 0.26249 0.26757 0.28048 0.29516 Alpha virt. eigenvalues -- 0.30310 0.30506 0.30917 0.32895 0.33448 Alpha virt. eigenvalues -- 0.33962 0.35528 0.36188 0.36937 0.37658 Alpha virt. eigenvalues -- 0.39794 0.41178 0.42058 0.42233 0.43504 Alpha virt. eigenvalues -- 0.44430 0.46188 0.46704 0.47205 0.48907 Alpha virt. eigenvalues -- 0.51205 0.51341 0.52118 0.54715 0.55160 Alpha virt. eigenvalues -- 0.55711 0.57289 0.58139 0.60202 0.60997 Alpha virt. eigenvalues -- 0.62146 0.62998 0.63683 0.63859 0.65058 Alpha virt. eigenvalues -- 0.66339 0.67079 0.67315 0.70545 0.70839 Alpha virt. eigenvalues -- 0.71894 0.72293 0.73396 0.74254 0.75115 Alpha virt. eigenvalues -- 0.75449 0.76407 0.77446 0.80268 0.80928 Alpha virt. eigenvalues -- 0.83208 0.85841 0.86577 0.88219 0.89266 Alpha virt. eigenvalues -- 0.92206 0.94071 0.95486 0.97440 0.98400 Alpha virt. eigenvalues -- 1.03995 1.05311 1.06651 1.08536 1.09043 Alpha virt. eigenvalues -- 1.13095 1.14701 1.15533 1.18233 1.18950 Alpha virt. eigenvalues -- 1.23313 1.23873 1.25428 1.27053 1.28442 Alpha virt. eigenvalues -- 1.29334 1.31061 1.32889 1.35450 1.36838 Alpha virt. eigenvalues -- 1.38086 1.38547 1.39914 1.43537 1.44042 Alpha virt. eigenvalues -- 1.46122 1.47672 1.48653 1.51025 1.52508 Alpha virt. eigenvalues -- 1.57124 1.65111 1.68280 1.69471 1.72963 Alpha virt. eigenvalues -- 1.73790 1.77951 1.80016 1.80551 1.82404 Alpha virt. eigenvalues -- 1.84264 1.86700 1.87242 1.88359 1.89803 Alpha virt. eigenvalues -- 1.91682 1.93578 1.98028 1.99872 2.02056 Alpha virt. eigenvalues -- 2.02911 2.07604 2.09172 2.12002 2.14072 Alpha virt. eigenvalues -- 2.16143 2.18088 2.19686 2.21520 2.22822 Alpha virt. eigenvalues -- 2.23659 2.25736 2.27101 2.28574 2.30652 Alpha virt. eigenvalues -- 2.32577 2.33649 2.34988 2.37584 2.38648 Alpha virt. eigenvalues -- 2.39591 2.42683 2.43673 2.46511 2.47307 Alpha virt. eigenvalues -- 2.51785 2.56397 2.57133 2.60873 2.64462 Alpha virt. eigenvalues -- 2.70416 2.73782 2.75547 2.76771 2.78111 Alpha virt. eigenvalues -- 2.79963 2.80817 2.81563 2.83419 2.84792 Alpha virt. eigenvalues -- 2.87100 2.90109 2.91167 2.98186 3.03540 Alpha virt. eigenvalues -- 3.12014 3.20605 3.21707 3.23706 3.26701 Alpha virt. eigenvalues -- 3.27550 3.28652 3.29445 3.32822 3.35866 Alpha virt. eigenvalues -- 3.40585 3.41867 3.43997 3.44742 3.47411 Alpha virt. eigenvalues -- 3.49607 3.51110 3.52619 3.54704 3.55546 Alpha virt. eigenvalues -- 3.55898 3.58778 3.60629 3.60824 3.63616 Alpha virt. eigenvalues -- 3.65360 3.65809 3.69896 3.72944 3.73852 Alpha virt. eigenvalues -- 3.80069 3.81762 3.85871 3.90905 3.93700 Alpha virt. eigenvalues -- 4.18858 4.19698 4.21124 4.23237 4.23794 Alpha virt. eigenvalues -- 4.27752 4.31040 4.39466 4.41551 4.41898 Alpha virt. eigenvalues -- 4.45795 5.97215 6.40387 6.43803 6.49423 Alpha virt. eigenvalues -- 9.10148 9.10294 9.23274 9.27062 9.46494 Alpha virt. eigenvalues -- 11.54710 11.66571 11.74014 23.85014 23.89527 Alpha virt. eigenvalues -- 23.96422 23.99408 24.01472 24.04354 66.89348 Alpha virt. eigenvalues -- 141.47457 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.759807 0.238994 0.014113 -0.053291 0.042925 -0.024125 2 Si 0.238994 11.529075 0.297467 -0.063315 -0.042773 0.001754 3 C 0.014113 0.297467 5.728572 0.093992 -0.066804 0.012105 4 C -0.053291 -0.063315 0.093992 5.297956 0.126679 -0.032553 5 C 0.042925 -0.042773 -0.066804 0.126679 5.381033 0.399184 6 H -0.024125 0.001754 0.012105 -0.032553 0.399184 0.608178 7 H -0.081583 0.018595 -0.009747 -0.049456 0.463652 -0.040283 8 H -0.008091 0.014276 -0.069846 0.453199 -0.054510 -0.008661 9 H 0.018683 0.003690 -0.018929 0.396459 -0.042472 -0.000670 10 H -0.015182 -0.006576 0.400794 -0.056182 0.020096 -0.000146 11 H 0.000906 -0.034199 0.383548 -0.018166 0.013657 -0.000184 12 F 0.049204 0.290383 0.017261 -0.008124 -0.025313 -0.000069 13 C -0.030013 0.267987 -0.077167 0.070636 -0.016962 -0.001002 14 C 0.042920 -0.112740 -0.003722 0.004161 -0.016749 -0.000151 15 H -0.001453 -0.002857 -0.000624 -0.000454 -0.000468 0.000001 16 H 0.000500 0.007065 0.000729 0.000304 -0.000076 -0.000000 17 H -0.005009 0.000118 -0.001998 -0.000487 0.001962 0.000007 18 H -0.000489 -0.031418 -0.010896 0.001028 0.001520 0.000008 19 H -0.000926 0.001329 0.007468 -0.006293 -0.001772 0.000031 20 H 0.396310 -0.029356 -0.001317 0.014186 -0.015497 -0.001317 21 H 0.374051 -0.010581 -0.014219 0.013306 -0.035398 -0.012288 7 8 9 10 11 12 1 C -0.081583 -0.008091 0.018683 -0.015182 0.000906 0.049204 2 Si 0.018595 0.014276 0.003690 -0.006576 -0.034199 0.290383 3 C -0.009747 -0.069846 -0.018929 0.400794 0.383548 0.017261 4 C -0.049456 0.453199 0.396459 -0.056182 -0.018166 -0.008124 5 C 0.463652 -0.054510 -0.042472 0.020096 0.013657 -0.025313 6 H -0.040283 -0.008661 -0.000670 -0.000146 -0.000184 -0.000069 7 H 0.587826 0.007924 -0.007756 0.000806 -0.000244 -0.000653 8 H 0.007924 0.604339 -0.040297 0.007581 -0.010711 -0.000155 9 H -0.007756 -0.040297 0.604589 -0.011473 -0.000661 -0.000045 10 H 0.000806 0.007581 -0.011473 0.562935 -0.030071 -0.001554 11 H -0.000244 -0.010711 -0.000661 -0.030071 0.574989 0.000665 12 F -0.000653 -0.000155 -0.000045 -0.001554 0.000665 9.253353 13 C 0.000840 -0.001122 -0.001449 -0.001260 0.001488 -0.023440 14 C -0.000688 -0.000116 0.000347 -0.001715 0.002827 -0.020205 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 0.000028 0.001411 -0.003724 19 H 0.000001 0.000170 0.000022 0.000037 0.000432 0.002365 20 H -0.008398 -0.000140 -0.000177 0.000019 0.000007 -0.002603 21 H 0.007488 0.001003 -0.000133 -0.000136 -0.000176 0.000627 13 14 15 16 17 18 1 C -0.030013 0.042920 -0.001453 0.000500 -0.005009 -0.000489 2 Si 0.267987 -0.112740 -0.002857 0.007065 0.000118 -0.031418 3 C -0.077167 -0.003722 -0.000624 0.000729 -0.001998 -0.010896 4 C 0.070636 0.004161 -0.000454 0.000304 -0.000487 0.001028 5 C -0.016962 -0.016749 -0.000468 -0.000076 0.001962 0.001520 6 H -0.001002 -0.000151 0.000001 -0.000000 0.000007 0.000008 7 H 0.000840 -0.000688 0.000003 -0.000000 0.000006 0.000003 8 H -0.001122 -0.000116 0.000003 -0.000001 0.000010 0.000057 9 H -0.001449 0.000347 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001260 -0.001715 0.000006 0.000004 0.000001 0.000028 11 H 0.001488 0.002827 0.000005 -0.000015 0.000015 0.001411 12 F -0.023440 -0.020205 0.003297 -0.000234 -0.000509 -0.003724 13 C 5.537950 0.072734 -0.069353 -0.028757 -0.045806 0.413391 14 C 0.072734 5.339461 0.444987 0.396274 0.415644 -0.026788 15 H -0.069353 0.444987 0.548010 -0.031159 -0.031767 -0.005101 16 H -0.028757 0.396274 -0.031159 0.586898 -0.032751 -0.007442 17 H -0.045806 0.415644 -0.031767 -0.032751 0.577149 0.007489 18 H 0.413391 -0.026788 -0.005101 -0.007442 0.007489 0.572282 19 H 0.377919 -0.039595 0.007424 -0.007822 -0.005879 -0.035217 20 H -0.004179 0.001974 0.000073 0.000009 -0.000205 -0.000101 21 H 0.009843 -0.002900 0.000087 -0.000100 0.000593 -0.000046 19 20 21 1 C -0.000926 0.396310 0.374051 2 Si 0.001329 -0.029356 -0.010581 3 C 0.007468 -0.001317 -0.014219 4 C -0.006293 0.014186 0.013306 5 C -0.001772 -0.015497 -0.035398 6 H 0.000031 -0.001317 -0.012288 7 H 0.000001 -0.008398 0.007488 8 H 0.000170 -0.000140 0.001003 9 H 0.000022 -0.000177 -0.000133 10 H 0.000037 0.000019 -0.000136 11 H 0.000432 0.000007 -0.000176 12 F 0.002365 -0.002603 0.000627 13 C 0.377919 -0.004179 0.009843 14 C -0.039595 0.001974 -0.002900 15 H 0.007424 0.000073 0.000087 16 H -0.007822 0.000009 -0.000100 17 H -0.005879 -0.000205 0.000593 18 H -0.035217 -0.000101 -0.000046 19 H 0.579604 0.000101 -0.000066 20 H 0.000101 0.560915 -0.031798 21 H -0.000066 -0.031798 0.577811 Mulliken charges: 1 1 C -0.718251 2 Si 1.663083 3 C -0.680778 4 C -0.183584 5 C -0.131913 6 H 0.100182 7 H 0.111666 8 H 0.105087 9 H 0.100273 10 H 0.131986 11 H 0.114478 12 F -0.530526 13 C -0.452278 14 C -0.495960 15 H 0.139339 16 H 0.116576 17 H 0.121419 18 H 0.124006 19 H 0.120668 20 H 0.121495 21 H 0.123033 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473723 2 Si 1.663083 3 C -0.434314 4 C 0.021777 5 C 0.079935 12 F -0.530526 13 C -0.207605 14 C -0.118626 APT charges: 1 1 C -0.294312 2 Si 1.581141 3 C -0.291336 4 C 0.115289 5 C 0.120469 6 H -0.059465 7 H -0.039880 8 H -0.044796 9 H -0.054411 10 H -0.019791 11 H -0.002939 12 F -0.695571 13 C -0.276828 14 C 0.091153 15 H -0.007663 16 H -0.046755 17 H -0.015179 18 H -0.026087 19 H -0.013839 20 H -0.008730 21 H -0.010473 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313514 2 Si 1.581141 3 C -0.314066 4 C 0.016082 5 C 0.021124 12 F -0.695571 13 C -0.316753 14 C 0.021557 Electronic spatial extent (au): = 1313.0582 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3866 Y= 0.5044 Z= -1.7640 Tot= 1.8750 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2753 YY= -57.9124 ZZ= -60.6555 XY= 0.3427 XZ= -1.9433 YZ= 1.3239 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3391 YY= 0.7020 ZZ= -2.0411 XY= 0.3427 XZ= -1.9433 YZ= 1.3239 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0758 YYY= -6.4684 ZZZ= 5.0023 XYY= 2.1216 XXY= -3.2611 XXZ= 4.4436 XZZ= -1.2290 YZZ= 2.0543 YYZ= 3.0956 XYZ= 2.4047 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.6107 YYYY= -363.6173 ZZZZ= -289.0137 XXXY= -7.4164 XXXZ= 3.9613 YYYX= -6.3829 YYYZ= -8.9672 ZZZX= 2.2620 ZZZY= -3.2039 XXYY= -256.2868 XXZZ= -242.1455 YYZZ= -107.2107 XXYZ= -5.0610 YYXZ= 1.6636 ZZXY= 1.3658 N-N= 4.848576162771D+02 E-N=-2.446059465310D+03 KE= 6.240322152582D+02 Exact polarizability: 108.107 0.778 88.554 -0.628 2.820 80.913 Approx polarizability: 132.894 -0.449 124.847 -0.200 0.484 122.119 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 -0.000404437 -0.000131825 0.000000826 2 14 -0.000181282 -0.000003652 -0.000262707 3 6 -0.000393008 0.000520244 -0.000066907 4 6 0.000551656 0.000198657 0.000608585 5 6 0.000540707 -0.000638861 -0.000409538 6 1 0.000035839 -0.000092295 -0.000113221 7 1 0.000002720 -0.000004364 -0.000033433 8 1 0.000025764 0.000010146 0.000044341 9 1 0.000028792 0.000062344 0.000081631 10 1 -0.000019214 0.000022075 -0.000016882 11 1 -0.000102168 0.000074977 -0.000045966 12 9 0.000070712 -0.000036679 0.000207852 13 6 0.000003333 -0.000009837 0.000006855 14 6 0.000012611 -0.000000243 0.000015265 15 1 0.000008372 0.000010028 0.000001227 16 1 -0.000004178 0.000001588 -0.000005882 17 1 -0.000006046 -0.000001803 -0.000005617 18 1 -0.000006422 -0.000002256 -0.000005512 19 1 0.000009823 0.000008760 -0.000000156 20 1 -0.000132497 0.000022028 0.000000049 21 1 -0.000041077 -0.000009030 -0.000000808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000638861 RMS 0.000196091 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 485.0197771212 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-77271/392/Gau-380464.chk" B after Tr= -0.000048 0.000026 -0.000023 Rot= 1.000000 0.000002 0.000002 -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) = -626.034852520 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 0.51921425D+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= 2.88D-07 4.55D-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 4.96D-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= 1.00D-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 -- -66.10935 -24.64781 -10.17170 -10.17072 -10.16599 Alpha occ. eigenvalues -- -10.16084 -10.15271 -10.15250 -5.27935 -3.64014 Alpha occ. eigenvalues -- -3.63666 -3.63594 -1.16464 -0.80827 -0.76045 Alpha occ. eigenvalues -- -0.71225 -0.65218 -0.62030 -0.56988 -0.51460 Alpha occ. eigenvalues -- -0.47227 -0.46769 -0.44926 -0.44087 -0.43058 Alpha occ. eigenvalues -- -0.41330 -0.40899 -0.39092 -0.37101 -0.36570 Alpha occ. eigenvalues -- -0.35565 -0.35481 -0.34016 -0.33055 -0.28830 Alpha occ. eigenvalues -- -0.28370 Alpha virt. eigenvalues -- -0.00750 0.00508 0.01397 0.01888 0.03324 Alpha virt. eigenvalues -- 0.03651 0.04075 0.05094 0.05548 0.05893 Alpha virt. eigenvalues -- 0.06266 0.07218 0.08214 0.08564 0.08834 Alpha virt. eigenvalues -- 0.09912 0.10348 0.10764 0.11362 0.11571 Alpha virt. eigenvalues -- 0.11925 0.12466 0.12825 0.13479 0.14438 Alpha virt. eigenvalues -- 0.14669 0.15241 0.15687 0.16232 0.16395 Alpha virt. eigenvalues -- 0.17199 0.18169 0.20088 0.20547 0.20822 Alpha virt. eigenvalues -- 0.21160 0.22864 0.22948 0.24370 0.24953 Alpha virt. eigenvalues -- 0.25715 0.26275 0.26761 0.28114 0.29532 Alpha virt. eigenvalues -- 0.30333 0.30521 0.30939 0.32903 0.33459 Alpha virt. eigenvalues -- 0.33976 0.35525 0.36194 0.36948 0.37658 Alpha virt. eigenvalues -- 0.39799 0.41176 0.42064 0.42236 0.43498 Alpha virt. eigenvalues -- 0.44420 0.46189 0.46715 0.47226 0.48899 Alpha virt. eigenvalues -- 0.51200 0.51350 0.52145 0.54726 0.55218 Alpha virt. eigenvalues -- 0.55741 0.57302 0.58162 0.60278 0.60985 Alpha virt. eigenvalues -- 0.62159 0.62996 0.63682 0.63862 0.65089 Alpha virt. eigenvalues -- 0.66348 0.67073 0.67326 0.70555 0.70856 Alpha virt. eigenvalues -- 0.71907 0.72302 0.73434 0.74232 0.75119 Alpha virt. eigenvalues -- 0.75437 0.76407 0.77444 0.80259 0.80937 Alpha virt. eigenvalues -- 0.83234 0.85845 0.86596 0.88238 0.89279 Alpha virt. eigenvalues -- 0.92277 0.94072 0.95584 0.97491 0.98448 Alpha virt. eigenvalues -- 1.04024 1.05369 1.06683 1.08592 1.09038 Alpha virt. eigenvalues -- 1.13153 1.14736 1.15521 1.18223 1.18949 Alpha virt. eigenvalues -- 1.23323 1.23910 1.25466 1.27070 1.28440 Alpha virt. eigenvalues -- 1.29403 1.31092 1.33004 1.35503 1.36914 Alpha virt. eigenvalues -- 1.38192 1.38603 1.40001 1.43575 1.44124 Alpha virt. eigenvalues -- 1.46144 1.47696 1.48702 1.51046 1.52509 Alpha virt. eigenvalues -- 1.57125 1.65110 1.68304 1.69494 1.72964 Alpha virt. eigenvalues -- 1.73775 1.77953 1.80034 1.80528 1.82451 Alpha virt. eigenvalues -- 1.84319 1.86684 1.87309 1.88381 1.89953 Alpha virt. eigenvalues -- 1.91682 1.93547 1.98019 1.99896 2.02079 Alpha virt. eigenvalues -- 2.02905 2.07602 2.09243 2.12003 2.14092 Alpha virt. eigenvalues -- 2.16154 2.18119 2.19681 2.21578 2.22882 Alpha virt. eigenvalues -- 2.23729 2.25767 2.27193 2.28583 2.30733 Alpha virt. eigenvalues -- 2.32583 2.33640 2.35030 2.37577 2.38620 Alpha virt. eigenvalues -- 2.39615 2.42708 2.43727 2.46504 2.47290 Alpha virt. eigenvalues -- 2.51836 2.56429 2.57258 2.60925 2.64475 Alpha virt. eigenvalues -- 2.70411 2.73807 2.75543 2.76781 2.78104 Alpha virt. eigenvalues -- 2.80059 2.81073 2.81521 2.83550 2.84873 Alpha virt. eigenvalues -- 2.87124 2.90133 2.91254 2.98265 3.03661 Alpha virt. eigenvalues -- 3.12046 3.20683 3.21907 3.23707 3.26858 Alpha virt. eigenvalues -- 3.27718 3.28690 3.29472 3.33005 3.36080 Alpha virt. eigenvalues -- 3.40599 3.41901 3.44040 3.44720 3.47408 Alpha virt. eigenvalues -- 3.49525 3.51049 3.52585 3.54733 3.55414 Alpha virt. eigenvalues -- 3.55936 3.58773 3.60716 3.60897 3.63589 Alpha virt. eigenvalues -- 3.65334 3.65924 3.69943 3.72951 3.74063 Alpha virt. eigenvalues -- 3.80103 3.81702 3.85863 3.90948 3.93792 Alpha virt. eigenvalues -- 4.18946 4.19728 4.21165 4.23239 4.23799 Alpha virt. eigenvalues -- 4.27858 4.31148 4.39858 4.41732 4.42525 Alpha virt. eigenvalues -- 4.46928 5.97241 6.40394 6.43811 6.49447 Alpha virt. eigenvalues -- 9.10155 9.10299 9.23266 9.27075 9.46438 Alpha virt. eigenvalues -- 11.54716 11.66549 11.74066 23.85353 23.89539 Alpha virt. eigenvalues -- 23.96630 23.99551 24.01474 24.04296 66.89341 Alpha virt. eigenvalues -- 141.47464 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.762448 0.238473 0.014215 -0.054139 0.041564 -0.024268 2 Si 0.238473 11.529485 0.297972 -0.063218 -0.042870 0.001722 3 C 0.014215 0.297972 5.730641 0.091596 -0.067158 0.012212 4 C -0.054139 -0.063218 0.091596 5.304276 0.123984 -0.032675 5 C 0.041564 -0.042870 -0.067158 0.123984 5.385312 0.399111 6 H -0.024268 0.001722 0.012212 -0.032675 0.399111 0.609104 7 H -0.081924 0.018649 -0.009887 -0.049618 0.464088 -0.040334 8 H -0.008384 0.014345 -0.070205 0.453598 -0.054583 -0.008878 9 H 0.018867 0.003644 -0.018833 0.396366 -0.042769 -0.000728 10 H -0.015307 -0.006603 0.400824 -0.056385 0.020323 -0.000148 11 H 0.001005 -0.034228 0.383843 -0.018333 0.013543 -0.000187 12 F 0.049284 0.290551 0.017348 -0.008254 -0.025429 -0.000070 13 C -0.030097 0.267993 -0.077640 0.071412 -0.017294 -0.000993 14 C 0.043142 -0.112752 -0.003740 0.004089 -0.016801 -0.000152 15 H -0.001439 -0.002847 -0.000618 -0.000461 -0.000467 0.000001 16 H 0.000498 0.007064 0.000729 0.000309 -0.000076 -0.000000 17 H -0.005033 0.000109 -0.002004 -0.000491 0.001963 0.000007 18 H -0.000505 -0.031440 -0.010946 0.001039 0.001536 0.000008 19 H -0.000870 0.001350 0.007526 -0.006372 -0.001765 0.000031 20 H 0.396608 -0.029237 -0.001250 0.014116 -0.015831 -0.001320 21 H 0.373947 -0.010415 -0.014369 0.013449 -0.035497 -0.012448 7 8 9 10 11 12 1 C -0.081924 -0.008384 0.018867 -0.015307 0.001005 0.049284 2 Si 0.018649 0.014345 0.003644 -0.006603 -0.034228 0.290551 3 C -0.009887 -0.070205 -0.018833 0.400824 0.383843 0.017348 4 C -0.049618 0.453598 0.396366 -0.056385 -0.018333 -0.008254 5 C 0.464088 -0.054583 -0.042769 0.020323 0.013543 -0.025429 6 H -0.040334 -0.008878 -0.000728 -0.000148 -0.000187 -0.000070 7 H 0.588203 0.008009 -0.007912 0.000822 -0.000247 -0.000649 8 H 0.008009 0.604904 -0.040366 0.007646 -0.010901 -0.000154 9 H -0.007912 -0.040366 0.605312 -0.011607 -0.000678 -0.000045 10 H 0.000822 0.007646 -0.011607 0.563151 -0.030107 -0.001540 11 H -0.000247 -0.010901 -0.000678 -0.030107 0.575253 0.000674 12 F -0.000649 -0.000154 -0.000045 -0.001540 0.000674 9.253053 13 C 0.000839 -0.001134 -0.001458 -0.001259 0.001447 -0.023565 14 C -0.000697 -0.000128 0.000349 -0.001714 0.002820 -0.020168 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 0.001406 -0.003721 19 H 0.000000 0.000171 0.000022 0.000038 0.000434 0.002367 20 H -0.008503 -0.000139 -0.000179 0.000021 0.000007 -0.002597 21 H 0.007537 0.001022 -0.000135 -0.000137 -0.000177 0.000634 13 14 15 16 17 18 1 C -0.030097 0.043142 -0.001439 0.000498 -0.005033 -0.000505 2 Si 0.267993 -0.112752 -0.002847 0.007064 0.000109 -0.031440 3 C -0.077640 -0.003740 -0.000618 0.000729 -0.002004 -0.010946 4 C 0.071412 0.004089 -0.000461 0.000309 -0.000491 0.001039 5 C -0.017294 -0.016801 -0.000467 -0.000076 0.001963 0.001536 6 H -0.000993 -0.000152 0.000001 -0.000000 0.000007 0.000008 7 H 0.000839 -0.000697 0.000003 -0.000000 0.000006 0.000003 8 H -0.001134 -0.000128 0.000003 -0.000001 0.000010 0.000057 9 H -0.001458 0.000349 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001259 -0.001714 0.000006 0.000004 0.000001 0.000030 11 H 0.001447 0.002820 0.000005 -0.000015 0.000015 0.001406 12 F -0.023565 -0.020168 0.003298 -0.000234 -0.000507 -0.003721 13 C 5.537864 0.072847 -0.069301 -0.028787 -0.045774 0.413421 14 C 0.072847 5.339383 0.444935 0.396283 0.415634 -0.026748 15 H -0.069301 0.444935 0.547935 -0.031151 -0.031755 -0.005089 16 H -0.028787 0.396283 -0.031151 0.586906 -0.032751 -0.007434 17 H -0.045774 0.415634 -0.031755 -0.032751 0.577132 0.007488 18 H 0.413421 -0.026748 -0.005089 -0.007434 0.007488 0.572214 19 H 0.377880 -0.039670 0.007423 -0.007827 -0.005888 -0.035210 20 H -0.004168 0.001968 0.000072 0.000009 -0.000201 -0.000100 21 H 0.009801 -0.002930 0.000086 -0.000100 0.000594 -0.000046 19 20 21 1 C -0.000870 0.396608 0.373947 2 Si 0.001350 -0.029237 -0.010415 3 C 0.007526 -0.001250 -0.014369 4 C -0.006372 0.014116 0.013449 5 C -0.001765 -0.015831 -0.035497 6 H 0.000031 -0.001320 -0.012448 7 H 0.000000 -0.008503 0.007537 8 H 0.000171 -0.000139 0.001022 9 H 0.000022 -0.000179 -0.000135 10 H 0.000038 0.000021 -0.000137 11 H 0.000434 0.000007 -0.000177 12 F 0.002367 -0.002597 0.000634 13 C 0.377880 -0.004168 0.009801 14 C -0.039670 0.001968 -0.002930 15 H 0.007423 0.000072 0.000086 16 H -0.007827 0.000009 -0.000100 17 H -0.005888 -0.000201 0.000594 18 H -0.035210 -0.000100 -0.000046 19 H 0.579649 0.000100 -0.000067 20 H 0.000100 0.561199 -0.031832 21 H -0.000067 -0.031832 0.578153 Mulliken charges: 1 1 C -0.718085 2 Si 1.662253 3 C -0.680257 4 C -0.184289 5 C -0.130886 6 H 0.100006 7 H 0.111610 8 H 0.105106 9 H 0.100151 10 H 0.131939 11 H 0.114421 12 F -0.530273 13 C -0.452033 14 C -0.495951 15 H 0.139359 16 H 0.116578 17 H 0.121447 18 H 0.124036 19 H 0.120680 20 H 0.121257 21 H 0.122931 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473898 2 Si 1.662253 3 C -0.433897 4 C 0.020969 5 C 0.080730 12 F -0.530273 13 C -0.207317 14 C -0.118567 APT charges: 1 1 C -0.294033 2 Si 1.581176 3 C -0.291037 4 C 0.115242 5 C 0.120461 6 H -0.059761 7 H -0.039973 8 H -0.044910 9 H -0.054555 10 H -0.019760 11 H -0.002892 12 F -0.695729 13 C -0.276799 14 C 0.091123 15 H -0.007611 16 H -0.046750 17 H -0.015162 18 H -0.026048 19 H -0.013835 20 H -0.008595 21 H -0.010551 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313180 2 Si 1.581176 3 C -0.313690 4 C 0.015777 5 C 0.020727 12 F -0.695729 13 C -0.316682 14 C 0.021600 Electronic spatial extent (au): = 1312.4479 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3889 Y= 0.5042 Z= -1.7697 Tot= 1.8808 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2727 YY= -57.9129 ZZ= -60.6574 XY= 0.3472 XZ= -1.9482 YZ= 1.3250 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3416 YY= 0.7015 ZZ= -2.0430 XY= 0.3472 XZ= -1.9482 YZ= 1.3250 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1023 YYY= -6.4665 ZZZ= 4.9833 XYY= 2.1191 XXY= -3.2799 XXZ= 4.4409 XZZ= -1.2401 YZZ= 2.0612 YYZ= 3.0954 XYZ= 2.4059 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.2442 YYYY= -363.1614 ZZZZ= -288.9406 XXXY= -7.3787 XXXZ= 3.9702 YYYX= -6.3663 YYYZ= -8.8668 ZZZX= 2.2769 ZZZY= -3.0848 XXYY= -256.1945 XXZZ= -242.0488 YYZZ= -107.1009 XXYZ= -5.0533 YYXZ= 1.6772 ZZXY= 1.3506 N-N= 4.850197771212D+02 E-N=-2.446393934178D+03 KE= 6.240467011077D+02 Exact polarizability: 108.044 0.780 88.466 -0.638 2.792 80.887 Approx polarizability: 132.801 -0.442 124.706 -0.219 0.438 122.085 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 0.000407131 0.000132968 0.000001346 2 14 0.000181968 0.000003149 0.000261813 3 6 0.000397600 -0.000525568 0.000065011 4 6 -0.000555975 -0.000203134 -0.000614817 5 6 -0.000544783 0.000646273 0.000415615 6 1 -0.000035633 0.000090374 0.000114561 7 1 -0.000002781 0.000002955 0.000032149 8 1 -0.000025411 -0.000009790 -0.000045441 9 1 -0.000028550 -0.000063452 -0.000082945 10 1 0.000019823 -0.000023360 0.000015662 11 1 0.000103003 -0.000074345 0.000045481 12 9 -0.000070647 0.000035651 -0.000207707 13 6 -0.000003948 0.000010546 -0.000006352 14 6 -0.000012636 0.000001870 -0.000013995 15 1 -0.000008686 -0.000009356 -0.000000526 16 1 0.000004575 0.000000379 0.000006450 17 1 0.000005579 0.000002569 0.000006935 18 1 0.000007021 0.000003758 0.000005022 19 1 -0.000009366 -0.000007258 0.000000003 20 1 0.000131240 -0.000023501 0.000000072 21 1 0.000040477 0.000009272 0.000001662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000646273 RMS 0.000197874 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 484.9369786332 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-77271/392/Gau-380464.chk" B after Tr= 0.000042 0.000051 -0.000029 Rot= 1.000000 0.000007 0.000017 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) = -626.034852382 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 0.52005433D+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= 1.68D-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 1.86D-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 -24.64804 -10.17195 -10.17107 -10.16595 Alpha occ. eigenvalues -- -10.16076 -10.15288 -10.15253 -5.27930 -3.64009 Alpha occ. eigenvalues -- -3.63661 -3.63589 -1.16503 -0.80767 -0.76036 Alpha occ. eigenvalues -- -0.71200 -0.65207 -0.62022 -0.57008 -0.51470 Alpha occ. eigenvalues -- -0.47208 -0.46748 -0.44919 -0.44096 -0.43059 Alpha occ. eigenvalues -- -0.41340 -0.40914 -0.39076 -0.37101 -0.36570 Alpha occ. eigenvalues -- -0.35559 -0.35471 -0.34005 -0.33068 -0.28821 Alpha occ. eigenvalues -- -0.28372 Alpha virt. eigenvalues -- -0.00748 0.00511 0.01397 0.01890 0.03324 Alpha virt. eigenvalues -- 0.03659 0.04072 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 0.10759 0.11362 0.11569 Alpha virt. eigenvalues -- 0.11923 0.12470 0.12821 0.13472 0.14441 Alpha virt. eigenvalues -- 0.14672 0.15240 0.15688 0.16230 0.16397 Alpha virt. eigenvalues -- 0.17199 0.18170 0.20068 0.20548 0.20816 Alpha virt. eigenvalues -- 0.21159 0.22873 0.22939 0.24329 0.24929 Alpha virt. eigenvalues -- 0.25712 0.26260 0.26760 0.28087 0.29513 Alpha virt. eigenvalues -- 0.30326 0.30510 0.30922 0.32890 0.33464 Alpha virt. eigenvalues -- 0.33961 0.35517 0.36193 0.36946 0.37659 Alpha virt. eigenvalues -- 0.39795 0.41173 0.42063 0.42232 0.43500 Alpha virt. eigenvalues -- 0.44424 0.46183 0.46716 0.47211 0.48894 Alpha virt. eigenvalues -- 0.51208 0.51340 0.52147 0.54735 0.55198 Alpha virt. eigenvalues -- 0.55700 0.57289 0.58148 0.60257 0.60988 Alpha virt. eigenvalues -- 0.62152 0.63013 0.63681 0.63855 0.65081 Alpha virt. eigenvalues -- 0.66346 0.67079 0.67317 0.70557 0.70847 Alpha virt. eigenvalues -- 0.71903 0.72309 0.73414 0.74241 0.75114 Alpha virt. eigenvalues -- 0.75439 0.76402 0.77449 0.80260 0.80937 Alpha virt. eigenvalues -- 0.83209 0.85862 0.86572 0.88212 0.89268 Alpha virt. eigenvalues -- 0.92207 0.94098 0.95541 0.97442 0.98426 Alpha virt. eigenvalues -- 1.04008 1.05360 1.06648 1.08570 1.09037 Alpha virt. eigenvalues -- 1.13152 1.14706 1.15534 1.18228 1.18934 Alpha virt. eigenvalues -- 1.23324 1.23899 1.25439 1.27054 1.28447 Alpha virt. eigenvalues -- 1.29356 1.31064 1.32939 1.35445 1.36896 Alpha virt. eigenvalues -- 1.38139 1.38582 1.39962 1.43542 1.44061 Alpha virt. eigenvalues -- 1.46122 1.47675 1.48667 1.51035 1.52503 Alpha virt. eigenvalues -- 1.57130 1.65117 1.68279 1.69495 1.72951 Alpha virt. eigenvalues -- 1.73805 1.77961 1.80013 1.80526 1.82438 Alpha virt. eigenvalues -- 1.84268 1.86701 1.87275 1.88353 1.89883 Alpha virt. eigenvalues -- 1.91669 1.93553 1.98007 1.99889 2.02105 Alpha virt. eigenvalues -- 2.02912 2.07563 2.09255 2.12006 2.14069 Alpha virt. eigenvalues -- 2.16129 2.18089 2.19690 2.21544 2.22871 Alpha virt. eigenvalues -- 2.23700 2.25747 2.27133 2.28565 2.30700 Alpha virt. eigenvalues -- 2.32578 2.33639 2.35003 2.37586 2.38647 Alpha virt. eigenvalues -- 2.39587 2.42709 2.43699 2.46495 2.47295 Alpha virt. eigenvalues -- 2.51798 2.56413 2.57197 2.60864 2.64470 Alpha virt. eigenvalues -- 2.70416 2.73796 2.75570 2.76776 2.78109 Alpha virt. eigenvalues -- 2.79962 2.80969 2.81551 2.83521 2.84781 Alpha virt. eigenvalues -- 2.87142 2.90127 2.91199 2.98234 3.03609 Alpha virt. eigenvalues -- 3.12015 3.20652 3.21818 3.23698 3.26731 Alpha virt. eigenvalues -- 3.27643 3.28691 3.29415 3.32959 3.35936 Alpha virt. eigenvalues -- 3.40587 3.41893 3.44035 3.44740 3.47397 Alpha virt. eigenvalues -- 3.49538 3.51073 3.52619 3.54733 3.55531 Alpha virt. eigenvalues -- 3.55907 3.58786 3.60661 3.60857 3.63657 Alpha virt. eigenvalues -- 3.65352 3.65841 3.69898 3.72918 3.73958 Alpha virt. eigenvalues -- 3.80076 3.81728 3.85896 3.90923 3.93741 Alpha virt. eigenvalues -- 4.18889 4.19731 4.21127 4.23240 4.23803 Alpha virt. eigenvalues -- 4.27806 4.31067 4.39604 4.41570 4.42261 Alpha virt. eigenvalues -- 4.46296 5.97227 6.40378 6.43794 6.49422 Alpha virt. eigenvalues -- 9.10141 9.10286 9.23266 9.27062 9.46502 Alpha virt. eigenvalues -- 11.54709 11.66580 11.74058 23.85161 23.89534 Alpha virt. eigenvalues -- 23.96519 23.99475 24.01465 24.04331 66.89340 Alpha virt. eigenvalues -- 141.47471 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.759525 0.238285 0.013388 -0.053154 0.043886 -0.024346 2 Si 0.238285 11.529333 0.298058 -0.063034 -0.042897 0.001766 3 C 0.013388 0.298058 5.731731 0.090808 -0.066274 0.012238 4 C -0.053154 -0.063034 0.090808 5.302623 0.125048 -0.032607 5 C 0.043886 -0.042897 -0.066274 0.125048 5.381241 0.399077 6 H -0.024346 0.001766 0.012238 -0.032607 0.399077 0.608783 7 H -0.081412 0.018569 -0.009691 -0.049643 0.463751 -0.040265 8 H -0.008380 0.014377 -0.070193 0.453272 -0.054339 -0.008854 9 H 0.018564 0.003643 -0.018684 0.396391 -0.042424 -0.000700 10 H -0.015257 -0.006660 0.400904 -0.056627 0.020349 -0.000149 11 H 0.000984 -0.034328 0.383501 -0.017999 0.013552 -0.000187 12 F 0.049270 0.290546 0.017341 -0.008226 -0.025306 -0.000070 13 C -0.029611 0.267520 -0.077522 0.071228 -0.017413 -0.001001 14 C 0.043037 -0.113156 -0.003937 0.004309 -0.016766 -0.000151 15 H -0.001477 -0.002832 -0.000623 -0.000463 -0.000460 0.000001 16 H 0.000500 0.007079 0.000731 0.000304 -0.000074 -0.000000 17 H -0.004992 0.000161 -0.001994 -0.000477 0.001939 0.000007 18 H -0.000474 -0.031444 -0.010930 0.001081 0.001499 0.000008 19 H -0.000985 0.001554 0.007548 -0.006439 -0.001704 0.000031 20 H 0.396662 -0.029201 -0.001279 0.014106 -0.015843 -0.001294 21 H 0.374046 -0.010431 -0.014295 0.013356 -0.035311 -0.012370 7 8 9 10 11 12 1 C -0.081412 -0.008380 0.018564 -0.015257 0.000984 0.049270 2 Si 0.018569 0.014377 0.003643 -0.006660 -0.034328 0.290546 3 C -0.009691 -0.070193 -0.018684 0.400904 0.383501 0.017341 4 C -0.049643 0.453272 0.396391 -0.056627 -0.017999 -0.008226 5 C 0.463751 -0.054339 -0.042424 0.020349 0.013552 -0.025306 6 H -0.040265 -0.008854 -0.000700 -0.000149 -0.000187 -0.000070 7 H 0.587768 0.007963 -0.007736 0.000817 -0.000247 -0.000649 8 H 0.007963 0.604887 -0.040363 0.007655 -0.010823 -0.000153 9 H -0.007736 -0.040363 0.604726 -0.011526 -0.000696 -0.000046 10 H 0.000817 0.007655 -0.011526 0.563031 -0.030056 -0.001524 11 H -0.000247 -0.010823 -0.000696 -0.030056 0.575124 0.000667 12 F -0.000649 -0.000153 -0.000046 -0.001524 0.000667 9.253331 13 C 0.000833 -0.001177 -0.001446 -0.001321 0.001512 -0.023541 14 C -0.000693 -0.000133 0.000345 -0.001718 0.002825 -0.020277 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 -0.000506 18 H 0.000003 0.000057 -0.000001 0.000029 0.001405 -0.003711 19 H 0.000000 0.000174 0.000022 0.000038 0.000433 0.002370 20 H -0.008425 -0.000137 -0.000176 0.000020 0.000007 -0.002602 21 H 0.007467 0.001002 -0.000131 -0.000136 -0.000176 0.000627 13 14 15 16 17 18 1 C -0.029611 0.043037 -0.001477 0.000500 -0.004992 -0.000474 2 Si 0.267520 -0.113156 -0.002832 0.007079 0.000161 -0.031444 3 C -0.077522 -0.003937 -0.000623 0.000731 -0.001994 -0.010930 4 C 0.071228 0.004309 -0.000463 0.000304 -0.000477 0.001081 5 C -0.017413 -0.016766 -0.000460 -0.000074 0.001939 0.001499 6 H -0.001001 -0.000151 0.000001 -0.000000 0.000007 0.000008 7 H 0.000833 -0.000693 0.000003 -0.000000 0.000006 0.000003 8 H -0.001177 -0.000133 0.000003 -0.000001 0.000010 0.000057 9 H -0.001446 0.000345 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001321 -0.001718 0.000006 0.000004 0.000001 0.000029 11 H 0.001512 0.002825 0.000005 -0.000015 0.000015 0.001405 12 F -0.023541 -0.020277 0.003312 -0.000235 -0.000506 -0.003711 13 C 5.537495 0.073475 -0.069348 -0.028800 -0.045749 0.413503 14 C 0.073475 5.339444 0.444916 0.396279 0.415585 -0.026901 15 H -0.069348 0.444916 0.548080 -0.031164 -0.031761 -0.005117 16 H -0.028800 0.396279 -0.031164 0.586924 -0.032741 -0.007450 17 H -0.045749 0.415585 -0.031761 -0.032741 0.577071 0.007487 18 H 0.413503 -0.026901 -0.005117 -0.007450 0.007487 0.572353 19 H 0.377805 -0.039700 0.007427 -0.007809 -0.005852 -0.035211 20 H -0.004208 0.001977 0.000073 0.000009 -0.000202 -0.000100 21 H 0.009855 -0.002911 0.000087 -0.000100 0.000588 -0.000047 19 20 21 1 C -0.000985 0.396662 0.374046 2 Si 0.001554 -0.029201 -0.010431 3 C 0.007548 -0.001279 -0.014295 4 C -0.006439 0.014106 0.013356 5 C -0.001704 -0.015843 -0.035311 6 H 0.000031 -0.001294 -0.012370 7 H 0.000000 -0.008425 0.007467 8 H 0.000174 -0.000137 0.001002 9 H 0.000022 -0.000176 -0.000131 10 H 0.000038 0.000020 -0.000136 11 H 0.000433 0.000007 -0.000176 12 F 0.002370 -0.002602 0.000627 13 C 0.377805 -0.004208 0.009855 14 C -0.039700 0.001977 -0.002911 15 H 0.007427 0.000073 0.000087 16 H -0.007809 0.000009 -0.000100 17 H -0.005852 -0.000202 0.000588 18 H -0.035211 -0.000100 -0.000047 19 H 0.579682 0.000100 -0.000069 20 H 0.000100 0.561018 -0.031833 21 H -0.000069 -0.031833 0.577886 Mulliken charges: 1 1 C -0.718059 2 Si 1.663094 3 C -0.680826 4 C -0.183858 5 C -0.131532 6 H 0.100084 7 H 0.111581 8 H 0.105153 9 H 0.100238 10 H 0.132119 11 H 0.114499 12 F -0.530619 13 C -0.452090 14 C -0.495848 15 H 0.139333 16 H 0.116560 17 H 0.121406 18 H 0.123960 19 H 0.120583 20 H 0.121327 21 H 0.122895 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473837 2 Si 1.663094 3 C -0.434208 4 C 0.021533 5 C 0.080133 12 F -0.530619 13 C -0.207547 14 C -0.118550 APT charges: 1 1 C -0.294286 2 Si 1.581254 3 C -0.291094 4 C 0.115124 5 C 0.120600 6 H -0.059807 7 H -0.039935 8 H -0.044862 9 H -0.054294 10 H -0.019884 11 H -0.002954 12 F -0.695477 13 C -0.276794 14 C 0.091125 15 H -0.007687 16 H -0.046774 17 H -0.015158 18 H -0.026156 19 H -0.013897 20 H -0.008641 21 H -0.010403 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313331 2 Si 1.581254 3 C -0.313932 4 C 0.015968 5 C 0.020858 12 F -0.695477 13 C -0.316847 14 C 0.021507 Electronic spatial extent (au): = 1312.7847 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3888 Y= 0.4998 Z= -1.7632 Tot= 1.8735 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2780 YY= -57.9138 ZZ= -60.6509 XY= 0.3478 XZ= -1.9360 YZ= 1.3210 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3362 YY= 0.7005 ZZ= -2.0367 XY= 0.3478 XZ= -1.9360 YZ= 1.3210 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0634 YYY= -6.4762 ZZZ= 5.0238 XYY= 2.1355 XXY= -3.3031 XXZ= 4.4255 XZZ= -1.2438 YZZ= 2.0520 YYZ= 3.0925 XYZ= 2.3985 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.5117 YYYY= -363.3918 ZZZZ= -288.9643 XXXY= -7.3676 XXXZ= 4.0382 YYYX= -6.3774 YYYZ= -8.9519 ZZZX= 2.2450 ZZZY= -3.1657 XXYY= -256.2929 XXZZ= -242.0999 YYZZ= -107.1394 XXYZ= -5.0424 YYXZ= 1.6980 ZZXY= 1.3299 N-N= 4.849369786332D+02 E-N=-2.446222192266D+03 KE= 6.240388477024D+02 Exact polarizability: 108.089 0.788 88.513 -0.629 2.811 80.901 Approx polarizability: 132.867 -0.422 124.777 -0.196 0.467 122.105 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 -0.000626347 -0.000471031 0.000080652 2 14 0.000066011 0.000437383 -0.000417476 3 6 0.000228669 -0.000592794 0.000248346 4 6 0.000259455 0.000563677 -0.000118798 5 6 0.000173816 0.000473066 -0.000211602 6 1 -0.000027189 0.000059651 0.000134554 7 1 0.000066681 -0.000115349 -0.000048625 8 1 -0.000099795 -0.000073777 -0.000064736 9 1 0.000025842 0.000062663 0.000166598 10 1 -0.000039946 -0.000065683 -0.000018907 11 1 0.000007685 -0.000014864 -0.000010679 12 9 0.000026242 -0.000114786 0.000238024 13 6 0.000047406 -0.000022117 0.000049087 14 6 -0.000012155 -0.000085746 0.000026440 15 1 0.000020094 0.000039017 0.000005813 16 1 -0.000010533 0.000022190 -0.000013690 17 1 -0.000047463 -0.000020374 -0.000026193 18 1 -0.000051016 -0.000018691 -0.000013841 19 1 0.000023215 0.000037621 0.000007900 20 1 -0.000024370 -0.000028560 -0.000008658 21 1 -0.000006301 -0.000071496 -0.000004211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000626347 RMS 0.000193417 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 484.9402247699 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-77271/392/Gau-380464.chk" B after Tr= -0.000042 -0.000051 0.000029 Rot= 1.000000 -0.000007 -0.000017 -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) = -626.034852382 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 0.51325203D+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 1.84D-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 92.49 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 -24.64771 -10.17200 -10.17093 -10.16601 Alpha occ. eigenvalues -- -10.16086 -10.15272 -10.15267 -5.27932 -3.64011 Alpha occ. eigenvalues -- -3.63663 -3.63590 -1.16452 -0.80781 -0.76052 Alpha occ. eigenvalues -- -0.71206 -0.65213 -0.62031 -0.57005 -0.51450 Alpha occ. eigenvalues -- -0.47205 -0.46754 -0.44929 -0.44085 -0.43045 Alpha occ. eigenvalues -- -0.41320 -0.40894 -0.39097 -0.37101 -0.36559 Alpha occ. eigenvalues -- -0.35568 -0.35474 -0.34011 -0.33070 -0.28834 Alpha occ. eigenvalues -- -0.28371 Alpha virt. eigenvalues -- -0.00750 0.00506 0.01396 0.01890 0.03327 Alpha virt. eigenvalues -- 0.03655 0.04072 0.05091 0.05546 0.05894 Alpha virt. eigenvalues -- 0.06265 0.07218 0.08212 0.08564 0.08832 Alpha virt. eigenvalues -- 0.09908 0.10348 0.10763 0.11362 0.11570 Alpha virt. eigenvalues -- 0.11923 0.12467 0.12825 0.13473 0.14434 Alpha virt. eigenvalues -- 0.14672 0.15240 0.15683 0.16233 0.16392 Alpha virt. eigenvalues -- 0.17196 0.18166 0.20092 0.20547 0.20795 Alpha virt. eigenvalues -- 0.21161 0.22837 0.22943 0.24372 0.24933 Alpha virt. eigenvalues -- 0.25704 0.26264 0.26759 0.28076 0.29536 Alpha virt. eigenvalues -- 0.30317 0.30517 0.30935 0.32907 0.33442 Alpha virt. eigenvalues -- 0.33976 0.35536 0.36190 0.36938 0.37657 Alpha virt. eigenvalues -- 0.39798 0.41181 0.42060 0.42237 0.43502 Alpha virt. eigenvalues -- 0.44426 0.46194 0.46703 0.47220 0.48912 Alpha virt. eigenvalues -- 0.51196 0.51351 0.52117 0.54706 0.55179 Alpha virt. eigenvalues -- 0.55751 0.57302 0.58154 0.60223 0.60995 Alpha virt. eigenvalues -- 0.62153 0.62981 0.63685 0.63867 0.65065 Alpha virt. eigenvalues -- 0.66342 0.67073 0.67324 0.70544 0.70848 Alpha virt. eigenvalues -- 0.71897 0.72285 0.73415 0.74244 0.75120 Alpha virt. eigenvalues -- 0.75447 0.76411 0.77441 0.80267 0.80928 Alpha virt. eigenvalues -- 0.83233 0.85823 0.86602 0.88246 0.89278 Alpha virt. eigenvalues -- 0.92276 0.94045 0.95529 0.97489 0.98421 Alpha virt. eigenvalues -- 1.04011 1.05320 1.06686 1.08557 1.09044 Alpha virt. eigenvalues -- 1.13095 1.14731 1.15522 1.18228 1.18966 Alpha virt. eigenvalues -- 1.23313 1.23884 1.25455 1.27069 1.28436 Alpha virt. eigenvalues -- 1.29380 1.31089 1.32954 1.35507 1.36857 Alpha virt. eigenvalues -- 1.38138 1.38567 1.39953 1.43571 1.44104 Alpha virt. eigenvalues -- 1.46145 1.47694 1.48688 1.51035 1.52514 Alpha virt. eigenvalues -- 1.57119 1.65103 1.68305 1.69470 1.72977 Alpha virt. eigenvalues -- 1.73760 1.77940 1.80036 1.80552 1.82419 Alpha virt. eigenvalues -- 1.84315 1.86682 1.87276 1.88390 1.89870 Alpha virt. eigenvalues -- 1.91693 1.93573 1.98041 1.99879 2.02030 Alpha virt. eigenvalues -- 2.02904 2.07643 2.09158 2.11999 2.14095 Alpha virt. eigenvalues -- 2.16169 2.18119 2.19677 2.21553 2.22833 Alpha virt. eigenvalues -- 2.23687 2.25755 2.27161 2.28592 2.30685 Alpha virt. eigenvalues -- 2.32582 2.33650 2.35014 2.37574 2.38620 Alpha virt. eigenvalues -- 2.39618 2.42680 2.43701 2.46518 2.47302 Alpha virt. eigenvalues -- 2.51821 2.56410 2.57194 2.60935 2.64468 Alpha virt. eigenvalues -- 2.70411 2.73794 2.75520 2.76776 2.78106 Alpha virt. eigenvalues -- 2.80060 2.80924 2.81533 2.83445 2.84882 Alpha virt. eigenvalues -- 2.87085 2.90114 2.91222 2.98217 3.03592 Alpha virt. eigenvalues -- 3.12045 3.20632 3.21798 3.23715 3.26828 Alpha virt. eigenvalues -- 3.27630 3.28650 3.29504 3.32868 3.36009 Alpha virt. eigenvalues -- 3.40596 3.41875 3.44001 3.44720 3.47421 Alpha virt. eigenvalues -- 3.49590 3.51088 3.52584 3.54708 3.55430 Alpha virt. eigenvalues -- 3.55924 3.58766 3.60698 3.60849 3.63550 Alpha virt. eigenvalues -- 3.65346 3.65884 3.69942 3.72977 3.73957 Alpha virt. eigenvalues -- 3.80095 3.81738 3.85838 3.90931 3.93751 Alpha virt. eigenvalues -- 4.18914 4.19695 4.21162 4.23236 4.23789 Alpha virt. eigenvalues -- 4.27803 4.31119 4.39711 4.41671 4.42194 Alpha virt. eigenvalues -- 4.46445 5.97228 6.40403 6.43819 6.49448 Alpha virt. eigenvalues -- 9.10162 9.10307 9.23274 9.27075 9.46430 Alpha virt. eigenvalues -- 11.54716 11.66539 11.74023 23.85203 23.89532 Alpha virt. eigenvalues -- 23.96534 23.99484 24.01480 24.04317 66.89348 Alpha virt. eigenvalues -- 141.47451 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.762744 0.239182 0.014935 -0.054272 0.040590 -0.024047 2 Si 0.239182 11.529228 0.297382 -0.063501 -0.042742 0.001710 3 C 0.014935 0.297382 5.727478 0.094791 -0.067695 0.012079 4 C -0.054272 -0.063501 0.094791 5.299583 0.125639 -0.032623 5 C 0.040590 -0.042742 -0.067695 0.125639 5.385102 0.399220 6 H -0.024047 0.001710 0.012079 -0.032623 0.399220 0.608497 7 H -0.082096 0.018675 -0.009942 -0.049429 0.463985 -0.040352 8 H -0.008092 0.014243 -0.069859 0.453522 -0.054755 -0.008685 9 H 0.018987 0.003692 -0.019079 0.396434 -0.042819 -0.000697 10 H -0.015231 -0.006521 0.400714 -0.055939 0.020068 -0.000145 11 H 0.000926 -0.034098 0.383890 -0.018502 0.013651 -0.000184 12 F 0.049217 0.290390 0.017267 -0.008152 -0.025436 -0.000070 13 C -0.030499 0.268459 -0.077284 0.070815 -0.016837 -0.000994 14 C 0.043025 -0.112336 -0.003525 0.003942 -0.016784 -0.000152 15 H -0.001415 -0.002872 -0.000619 -0.000452 -0.000475 0.000001 16 H 0.000498 0.007050 0.000726 0.000310 -0.000079 -0.000000 17 H -0.005051 0.000066 -0.002008 -0.000501 0.001986 0.000007 18 H -0.000520 -0.031414 -0.010912 0.000986 0.001556 0.000008 19 H -0.000811 0.001124 0.007445 -0.006226 -0.001834 0.000031 20 H 0.396254 -0.029392 -0.001288 0.014197 -0.015485 -0.001343 21 H 0.373951 -0.010564 -0.014292 0.013397 -0.035585 -0.012366 7 8 9 10 11 12 1 C -0.082096 -0.008092 0.018987 -0.015231 0.000926 0.049217 2 Si 0.018675 0.014243 0.003692 -0.006521 -0.034098 0.290390 3 C -0.009942 -0.069859 -0.019079 0.400714 0.383890 0.017267 4 C -0.049429 0.453522 0.396434 -0.055939 -0.018502 -0.008152 5 C 0.463985 -0.054755 -0.042819 0.020068 0.013651 -0.025436 6 H -0.040352 -0.008685 -0.000697 -0.000145 -0.000184 -0.000070 7 H 0.588263 0.007970 -0.007933 0.000811 -0.000245 -0.000654 8 H 0.007970 0.604359 -0.040300 0.007573 -0.010788 -0.000155 9 H -0.007933 -0.040300 0.605172 -0.011554 -0.000642 -0.000045 10 H 0.000811 0.007573 -0.011554 0.563056 -0.030122 -0.001569 11 H -0.000245 -0.010788 -0.000642 -0.030122 0.575118 0.000671 12 F -0.000654 -0.000155 -0.000045 -0.001569 0.000671 9.253072 13 C 0.000846 -0.001080 -0.001460 -0.001198 0.001422 -0.023464 14 C -0.000692 -0.000110 0.000351 -0.001710 0.002821 -0.020096 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 -0.000510 18 H 0.000003 0.000058 -0.000001 0.000028 0.001413 -0.003734 19 H 0.000001 0.000167 0.000022 0.000036 0.000433 0.002362 20 H -0.008475 -0.000142 -0.000181 0.000021 0.000007 -0.002598 21 H 0.007558 0.001022 -0.000137 -0.000136 -0.000177 0.000633 13 14 15 16 17 18 1 C -0.030499 0.043025 -0.001415 0.000498 -0.005051 -0.000520 2 Si 0.268459 -0.112336 -0.002872 0.007050 0.000066 -0.031414 3 C -0.077284 -0.003525 -0.000619 0.000726 -0.002008 -0.010912 4 C 0.070815 0.003942 -0.000452 0.000310 -0.000501 0.000986 5 C -0.016837 -0.016784 -0.000475 -0.000079 0.001986 0.001556 6 H -0.000994 -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 -0.001080 -0.000110 0.000003 -0.000001 0.000010 0.000058 9 H -0.001460 0.000351 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001198 -0.001710 0.000006 0.000004 0.000001 0.000028 11 H 0.001422 0.002821 0.000005 -0.000015 0.000015 0.001413 12 F -0.023464 -0.020096 0.003283 -0.000234 -0.000510 -0.003734 13 C 5.538321 0.072103 -0.069305 -0.028745 -0.045831 0.413309 14 C 0.072103 5.339401 0.445006 0.396277 0.415693 -0.026635 15 H -0.069305 0.445006 0.547866 -0.031146 -0.031760 -0.005072 16 H -0.028745 0.396277 -0.031146 0.586880 -0.032762 -0.007426 17 H -0.045831 0.415693 -0.031760 -0.032762 0.577210 0.007489 18 H 0.413309 -0.026635 -0.005072 -0.007426 0.007489 0.572143 19 H 0.377993 -0.039564 0.007420 -0.007840 -0.005915 -0.035216 20 H -0.004139 0.001965 0.000072 0.000009 -0.000204 -0.000101 21 H 0.009789 -0.002919 0.000086 -0.000100 0.000599 -0.000046 19 20 21 1 C -0.000811 0.396254 0.373951 2 Si 0.001124 -0.029392 -0.010564 3 C 0.007445 -0.001288 -0.014292 4 C -0.006226 0.014197 0.013397 5 C -0.001834 -0.015485 -0.035585 6 H 0.000031 -0.001343 -0.012366 7 H 0.000001 -0.008475 0.007558 8 H 0.000167 -0.000142 0.001022 9 H 0.000022 -0.000181 -0.000137 10 H 0.000036 0.000021 -0.000136 11 H 0.000433 0.000007 -0.000177 12 F 0.002362 -0.002598 0.000633 13 C 0.377993 -0.004139 0.009789 14 C -0.039564 0.001965 -0.002919 15 H 0.007420 0.000072 0.000086 16 H -0.007840 0.000009 -0.000100 17 H -0.005915 -0.000204 0.000599 18 H -0.035216 -0.000101 -0.000046 19 H 0.579570 0.000100 -0.000064 20 H 0.000100 0.561096 -0.031798 21 H -0.000064 -0.031798 0.578079 Mulliken charges: 1 1 C -0.718277 2 Si 1.662240 3 C -0.680206 4 C -0.184017 5 C -0.131272 6 H 0.100105 7 H 0.111696 8 H 0.105040 9 H 0.100188 10 H 0.131806 11 H 0.114400 12 F -0.530180 13 C -0.452223 14 C -0.496060 15 H 0.139365 16 H 0.116594 17 H 0.121460 18 H 0.124082 19 H 0.120765 20 H 0.121425 21 H 0.123068 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473783 2 Si 1.662240 3 C -0.434000 4 C 0.021212 5 C 0.080529 12 F -0.530180 13 C -0.207376 14 C -0.118641 APT charges: 1 1 C -0.294056 2 Si 1.581065 3 C -0.291278 4 C 0.115406 5 C 0.120326 6 H -0.059417 7 H -0.039920 8 H -0.044845 9 H -0.054670 10 H -0.019669 11 H -0.002877 12 F -0.695823 13 C -0.276832 14 C 0.091152 15 H -0.007587 16 H -0.046731 17 H -0.015183 18 H -0.025978 19 H -0.013777 20 H -0.008684 21 H -0.010622 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313362 2 Si 1.581065 3 C -0.313823 4 C 0.015890 5 C 0.020989 12 F -0.695823 13 C -0.316587 14 C 0.021651 Electronic spatial extent (au): = 1312.7216 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3867 Y= 0.5088 Z= -1.7706 Tot= 1.8824 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2701 YY= -57.9115 ZZ= -60.6619 XY= 0.3421 XZ= -1.9555 YZ= 1.3280 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3444 YY= 0.7030 ZZ= -2.0474 XY= 0.3421 XZ= -1.9555 YZ= 1.3280 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1152 YYY= -6.4587 ZZZ= 4.9619 XYY= 2.1052 XXY= -3.2379 XXZ= 4.4590 XZZ= -1.2252 YZZ= 2.0634 YYZ= 3.0985 XYZ= 2.4120 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.3453 YYYY= -363.3871 ZZZZ= -288.9903 XXXY= -7.4275 XXXZ= 3.8933 YYYX= -6.3716 YYYZ= -8.8820 ZZZX= 2.2938 ZZZY= -3.1228 XXYY= -256.1887 XXZZ= -242.0946 YYZZ= -107.1721 XXYZ= -5.0717 YYXZ= 1.6429 ZZXY= 1.3865 N-N= 4.849402247699D+02 E-N=-2.446230770419D+03 KE= 6.240400086997D+02 Exact polarizability: 108.062 0.770 88.507 -0.638 2.801 80.899 Approx polarizability: 132.829 -0.469 124.777 -0.222 0.455 122.099 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 0.000631906 0.000471950 -0.000079796 2 14 -0.000066023 -0.000437713 0.000416180 3 6 -0.000225277 0.000589721 -0.000249167 4 6 -0.000265370 -0.000563078 0.000113541 5 6 -0.000183431 -0.000472483 0.000214624 6 1 0.000029317 -0.000064205 -0.000132186 7 1 -0.000066228 0.000115459 0.000043999 8 1 0.000098551 0.000072353 0.000068541 9 1 -0.000020958 -0.000061966 -0.000168609 10 1 0.000040667 0.000064644 0.000017332 11 1 -0.000006714 0.000015182 0.000009481 12 9 -0.000026080 0.000113773 -0.000237522 13 6 -0.000047995 0.000022158 -0.000048948 14 6 0.000012347 0.000087826 -0.000024859 15 1 -0.000020559 -0.000038188 -0.000005478 16 1 0.000010761 -0.000020209 0.000014346 17 1 0.000047201 0.000020694 0.000027578 18 1 0.000051396 0.000020737 0.000013306 19 1 -0.000022680 -0.000036240 -0.000007806 20 1 0.000023566 0.000027922 0.000010143 21 1 0.000005604 0.000071663 0.000005300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000631906 RMS 0.000193710 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 484.9289594233 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-77271/392/Gau-380464.chk" B after Tr= -0.000069 0.000010 -0.000015 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=0.30D-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 0.52244244D+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= 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 -- -66.10929 -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 -0.65203 -0.62025 -0.56997 -0.51460 Alpha occ. eigenvalues -- -0.47202 -0.46765 -0.44923 -0.44090 -0.43046 Alpha occ. eigenvalues -- -0.41329 -0.40905 -0.39079 -0.37093 -0.36568 Alpha occ. eigenvalues -- -0.35562 -0.35469 -0.33996 -0.33086 -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 0.08564 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 0.20809 Alpha virt. eigenvalues -- 0.21159 0.22880 0.22941 0.24350 0.24915 Alpha virt. eigenvalues -- 0.25706 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 0.52148 0.54717 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 0.98415 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 1.39974 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 1.77964 1.80095 1.80564 1.82462 Alpha virt. eigenvalues -- 1.84272 1.86628 1.87261 1.88335 1.89837 Alpha virt. eigenvalues -- 1.91722 1.93544 1.98018 1.99887 2.02004 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 2.56481 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 2.83438 2.84825 Alpha virt. eigenvalues -- 2.87122 2.90139 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 3.63618 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 4.19720 4.21158 4.23245 4.23798 Alpha virt. eigenvalues -- 4.27871 4.31171 4.39697 4.41631 4.42265 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 11.66564 11.74043 23.85196 23.89536 Alpha virt. eigenvalues -- 23.96540 23.99448 24.01464 24.04307 66.89349 Alpha virt. eigenvalues -- 141.47428 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.759866 0.239256 0.014201 -0.054251 0.042332 -0.024460 2 Si 0.239256 11.529465 0.298354 -0.063858 -0.043177 0.001792 3 C 0.014201 0.298354 5.726435 0.093815 -0.066809 0.012085 4 C -0.054251 -0.063858 0.093815 5.299472 0.127122 -0.032463 5 C 0.042332 -0.043177 -0.066809 0.127122 5.382114 0.399128 6 H -0.024460 0.001792 0.012085 -0.032463 0.399128 0.608915 7 H -0.081136 0.018502 -0.009796 -0.049192 0.463377 -0.040281 8 H -0.008113 0.014211 -0.069728 0.453288 -0.054424 -0.008832 9 H 0.018717 0.003789 -0.019206 0.396301 -0.042457 -0.000675 10 H -0.015315 -0.006406 0.400973 -0.056168 0.020039 -0.000147 11 H 0.000933 -0.034329 0.383595 -0.018128 0.013600 -0.000187 12 F 0.049440 0.290387 0.017448 -0.008291 -0.025478 -0.000070 13 C -0.030442 0.267941 -0.077032 0.070928 -0.017244 -0.001006 14 C 0.043238 -0.112811 -0.003874 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 -0.000468 -0.031441 -0.010913 0.001040 0.001526 0.000008 19 H -0.000906 0.001316 0.007534 -0.006294 -0.001794 0.000031 20 H 0.396193 -0.029331 -0.001312 0.014093 -0.015306 -0.001299 21 H 0.374536 -0.010472 -0.014406 0.013338 -0.035549 -0.012494 7 8 9 10 11 12 1 C -0.081136 -0.008113 0.018717 -0.015315 0.000933 0.049440 2 Si 0.018502 0.014211 0.003789 -0.006406 -0.034329 0.290387 3 C -0.009796 -0.069728 -0.019206 0.400973 0.383595 0.017448 4 C -0.049192 0.453288 0.396301 -0.056168 -0.018128 -0.008291 5 C 0.463377 -0.054424 -0.042457 0.020039 0.013600 -0.025478 6 H -0.040281 -0.008832 -0.000675 -0.000147 -0.000187 -0.000070 7 H 0.587751 0.007922 -0.007889 0.000808 -0.000245 -0.000642 8 H 0.007922 0.604352 -0.040305 0.007606 -0.010769 -0.000154 9 H -0.007889 -0.040305 0.605311 -0.011668 -0.000639 -0.000046 10 H 0.000808 0.007606 -0.011668 0.563383 -0.030134 -0.001572 11 H -0.000245 -0.010769 -0.000639 -0.030134 0.575297 0.000673 12 F -0.000642 -0.000154 -0.000046 -0.001572 0.000673 9.253102 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 -0.008426 -0.000140 -0.000179 0.000021 0.000007 -0.002599 21 H 0.007492 0.001002 -0.000133 -0.000134 -0.000175 0.000626 13 14 15 16 17 18 1 C -0.030442 0.043238 -0.001467 0.000494 -0.004983 -0.000468 2 Si 0.267941 -0.112811 -0.002854 0.007073 0.000124 -0.031441 3 C -0.077032 -0.003874 -0.000623 0.000726 -0.001987 -0.010913 4 C 0.070928 0.004055 -0.000453 0.000308 -0.000491 0.001040 5 C -0.017244 -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 5.537932 0.072875 -0.069287 -0.028923 -0.045700 0.413499 14 C 0.072875 5.339820 0.444898 0.396399 0.415561 -0.026882 15 H -0.069287 0.444898 0.547985 -0.031165 -0.031752 -0.005101 16 H -0.028923 0.396399 -0.031165 0.586936 -0.032740 -0.007457 17 H -0.045700 0.415561 -0.031752 -0.032740 0.577042 0.007485 18 H 0.413499 -0.026882 -0.005101 -0.007457 0.007485 0.572292 19 H 0.377945 -0.039687 0.007426 -0.007827 -0.005870 -0.035226 20 H -0.004178 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 0.396193 0.374536 2 Si 0.001316 -0.029331 -0.010472 3 C 0.007534 -0.001312 -0.014406 4 C -0.006294 0.014093 0.013338 5 C -0.001794 -0.015306 -0.035549 6 H 0.000031 -0.001299 -0.012494 7 H 0.000000 -0.008426 0.007492 8 H 0.000167 -0.000140 0.001002 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 0.377945 -0.004178 0.009775 14 C -0.039687 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 0.579656 0.000101 -0.000061 20 H 0.000101 0.561073 -0.031846 21 H -0.000061 -0.031846 0.577945 Mulliken charges: 1 1 C -0.717664 2 Si 1.662468 3 C -0.679478 4 C -0.184171 5 C -0.131646 6 H 0.100094 7 H 0.111586 8 H 0.105046 9 H 0.100170 10 H 0.131592 11 H 0.114343 12 F -0.530287 13 C -0.452040 14 C -0.496324 15 H 0.139382 16 H 0.116590 17 H 0.121449 18 H 0.124007 19 H 0.120633 20 H 0.121390 21 H 0.122862 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473413 2 Si 1.662468 3 C -0.433543 4 C 0.021045 5 C 0.080034 12 F -0.530287 13 C -0.207399 14 C -0.118904 APT charges: 1 1 C -0.294244 2 Si 1.581328 3 C -0.291134 4 C 0.115225 5 C 0.120441 6 H -0.059763 7 H -0.039802 8 H -0.044726 9 H -0.054640 10 H -0.019675 11 H -0.003032 12 F -0.695699 13 C -0.276934 14 C 0.091166 15 H -0.007656 16 H -0.046762 17 H -0.015134 18 H -0.026072 19 H -0.013841 20 H -0.008747 21 H -0.010297 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313288 2 Si 1.581328 3 C -0.313841 4 C 0.015859 5 C 0.020876 12 F -0.695699 13 C -0.316848 14 C 0.021614 Electronic spatial extent (au): = 1312.7911 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3879 Y= 0.5059 Z= -1.7671 Tot= 1.8786 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2721 YY= -57.9120 ZZ= -60.6543 XY= 0.3463 XZ= -1.9478 YZ= 1.3202 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3407 YY= 0.7008 ZZ= -2.0415 XY= 0.3463 XZ= -1.9478 YZ= 1.3202 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1191 YYY= -6.4591 ZZZ= 4.9900 XYY= 2.1234 XXY= -3.2967 XXZ= 4.4648 XZZ= -1.2404 YZZ= 2.0689 YYZ= 3.0804 XYZ= 2.4331 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.6236 YYYY= -363.3942 ZZZZ= -288.9589 XXXY= -7.3558 XXXZ= 3.8562 YYYX= -6.3485 YYYZ= -8.9544 ZZZX= 2.2876 ZZZY= -3.1484 XXYY= -256.2416 XXZZ= -242.0712 YYZZ= -107.1739 XXYZ= -5.1003 YYXZ= 1.6881 ZZXY= 1.3193 N-N= 4.849289594233D+02 E-N=-2.446208406052D+03 KE= 6.240395026753D+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 0.000035671 -0.000073605 0.000204180 2 14 -0.000097576 -0.000108944 -0.000016942 3 6 0.000177165 0.000028239 -0.000144077 4 6 -0.000417570 -0.000034014 0.000416172 5 6 -0.000117396 0.000198759 -0.000521184 6 1 -0.000116345 -0.000006000 0.000134062 7 1 0.000180662 -0.000063085 -0.000005338 8 1 0.000180032 -0.000025639 0.000058062 9 1 -0.000065680 0.000058445 -0.000161331 10 1 0.000257219 -0.000011565 0.000075145 11 1 -0.000123146 0.000013023 -0.000051846 12 9 0.000014895 0.000074533 0.000024174 13 6 0.000032852 0.000034650 -0.000019833 14 6 0.000044448 -0.000069669 -0.000013199 15 1 -0.000001453 0.000024115 0.000007538 16 1 0.000012521 0.000036705 0.000005916 17 1 -0.000044080 -0.000019220 -0.000010793 18 1 -0.000049421 -0.000015172 0.000004634 19 1 0.000013865 0.000005647 -0.000004047 20 1 -0.000141032 0.000057726 0.000007488 21 1 0.000224368 -0.000104930 0.000011220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000521184 RMS 0.000134124 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 484.9481127680 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-77271/392/Gau-380464.chk" B after Tr= 0.000069 -0.000010 0.000015 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) = -626.034851568 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 0.51090336D+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 1.17D-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= 2.44D-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= 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 -- -66.10932 -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 -0.57015 -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 0.20802 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 0.42058 0.42238 0.43484 Alpha virt. eigenvalues -- 0.44421 0.46191 0.46701 0.47210 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 0.60999 Alpha virt. eigenvalues -- 0.62129 0.62992 0.63688 0.63858 0.65063 Alpha virt. eigenvalues -- 0.66331 0.67077 0.67322 0.70557 0.70842 Alpha virt. eigenvalues -- 0.71898 0.72312 0.73405 0.74257 0.75118 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 1.05330 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 1.47679 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 1.87300 1.88410 1.89915 Alpha virt. eigenvalues -- 1.91643 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 2.42696 2.43645 2.46499 2.47311 Alpha virt. eigenvalues -- 2.51876 2.56340 2.57177 2.60923 2.64474 Alpha virt. eigenvalues -- 2.70410 2.73819 2.75597 2.76794 2.78095 Alpha virt. eigenvalues -- 2.80009 2.80939 2.81498 2.83525 2.84839 Alpha virt. eigenvalues -- 2.87104 2.90097 2.91182 2.98252 3.03557 Alpha virt. eigenvalues -- 3.12022 3.20650 3.21836 3.23716 3.26805 Alpha virt. eigenvalues -- 3.27677 3.28683 3.29524 3.32909 3.35966 Alpha virt. eigenvalues -- 3.40574 3.41876 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 3.60662 3.60841 3.63591 Alpha virt. eigenvalues -- 3.65346 3.65837 3.69878 3.72861 3.73899 Alpha virt. eigenvalues -- 3.80073 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 4.41639 4.42146 Alpha virt. eigenvalues -- 4.46411 5.97271 6.40388 6.43802 6.49437 Alpha virt. eigenvalues -- 9.10150 9.10293 9.23273 9.27063 9.46468 Alpha virt. eigenvalues -- 11.54713 11.66555 11.74038 23.85168 23.89530 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 5.762385 0.238227 0.014121 -0.053174 0.042152 -0.023936 2 Si 0.238227 11.529100 0.297077 -0.062676 -0.042473 0.001686 3 C 0.014121 0.297077 5.732805 0.091774 -0.067153 0.012230 4 C -0.053174 -0.062676 0.091774 5.302756 0.123554 -0.032764 5 C 0.042152 -0.042473 -0.067153 0.123554 5.384237 0.399165 6 H -0.023936 0.001686 0.012230 -0.032764 0.399165 0.608367 7 H -0.082372 0.018741 -0.009837 -0.049883 0.464359 -0.040335 8 H -0.008360 0.014408 -0.070324 0.453506 -0.054670 -0.008706 9 H 0.018831 0.003547 -0.018559 0.396519 -0.042781 -0.000723 10 H -0.015173 -0.006775 0.400634 -0.056393 0.020380 -0.000147 11 H 0.000978 -0.034098 0.383800 -0.018377 0.013602 -0.000184 12 F 0.049044 0.290555 0.017158 -0.008086 -0.025264 -0.000069 13 C -0.029668 0.268041 -0.077777 0.071115 -0.017006 -0.000990 14 C 0.042824 -0.112680 -0.003589 0.004194 -0.016783 -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 -0.002016 -0.000487 0.001970 0.000007 18 H -0.000526 -0.031417 -0.010929 0.001027 0.001529 0.000008 19 H -0.000889 0.001361 0.007459 -0.006372 -0.001743 0.000031 20 H 0.396725 -0.029262 -0.001255 0.014211 -0.016025 -0.001338 21 H 0.373456 -0.010523 -0.014181 0.013415 -0.035344 -0.012243 7 8 9 10 11 12 1 C -0.082372 -0.008360 0.018831 -0.015173 0.000978 0.049044 2 Si 0.018741 0.014408 0.003547 -0.006775 -0.034098 0.290555 3 C -0.009837 -0.070324 -0.018559 0.400634 0.383800 0.017158 4 C -0.049883 0.453506 0.396519 -0.056393 -0.018377 -0.008086 5 C 0.464359 -0.054670 -0.042781 0.020380 0.013602 -0.025264 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 -0.010842 -0.000154 9 H -0.007779 -0.040358 0.604590 -0.011414 -0.000699 -0.000045 10 H 0.000820 0.007622 -0.011414 0.562707 -0.030042 -0.001521 11 H -0.000246 -0.010842 -0.000699 -0.030042 0.574945 0.000666 12 F -0.000661 -0.000154 -0.000045 -0.001521 0.000666 9.253296 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 -0.029668 0.042824 -0.001425 0.000504 -0.005060 -0.000526 2 Si 0.268041 -0.112680 -0.002850 0.007056 0.000103 -0.031417 3 C -0.077777 -0.003589 -0.000619 0.000731 -0.002016 -0.010929 4 C 0.071115 0.004194 -0.000462 0.000306 -0.000487 0.001027 5 C -0.017006 -0.016783 -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 5.537888 0.072702 -0.069366 -0.028621 -0.045881 0.413312 14 C 0.072702 5.339023 0.445024 0.396157 0.415717 -0.026652 15 H -0.069366 0.445024 0.547960 -0.031145 -0.031770 -0.005088 16 H -0.028621 0.396157 -0.031145 0.586868 -0.032762 -0.007420 17 H -0.045881 0.415717 -0.031770 -0.032762 0.577239 0.007492 18 H 0.413312 -0.026652 -0.005088 -0.007420 0.007492 0.572204 19 H 0.377854 -0.039577 0.007421 -0.007822 -0.005897 -0.035201 20 H -0.004169 0.001981 0.000072 0.000009 -0.000202 -0.000100 21 H 0.009869 -0.003007 0.000087 -0.000101 0.000608 -0.000045 19 20 21 1 C -0.000889 0.396725 0.373456 2 Si 0.001361 -0.029262 -0.010523 3 C 0.007459 -0.001255 -0.014181 4 C -0.006372 0.014211 0.013415 5 C -0.001743 -0.016025 -0.035344 6 H 0.000031 -0.001338 -0.012243 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 0.377854 -0.004169 0.009869 14 C -0.039577 0.001981 -0.003007 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 -0.035201 -0.000100 -0.000045 19 H 0.579596 0.000099 -0.000072 20 H 0.000099 0.561041 -0.031783 21 H -0.000072 -0.031783 0.578023 Mulliken charges: 1 1 C -0.718665 2 Si 1.662854 3 C -0.681552 4 C -0.183702 5 C -0.131162 6 H 0.100095 7 H 0.111691 8 H 0.105148 9 H 0.100256 10 H 0.132336 11 H 0.114555 12 F -0.530508 13 C -0.452275 14 C -0.495582 15 H 0.139315 16 H 0.116564 17 H 0.121417 18 H 0.124035 19 H 0.120715 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 -0.474201 2 Si 1.662854 3 C -0.434661 4 C 0.021702 5 C 0.080624 12 F -0.530508 13 C -0.207525 14 C -0.118285 APT charges: 1 1 C -0.294099 2 Si 1.580992 3 C -0.291239 4 C 0.115303 5 C 0.120483 6 H -0.059460 7 H -0.040051 8 H -0.044981 9 H -0.054324 10 H -0.019878 11 H -0.002798 12 F -0.695600 13 C -0.276692 14 C 0.091110 15 H -0.007618 16 H -0.046742 17 H -0.015206 18 H -0.026062 19 H -0.013832 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 1.580992 3 C -0.313914 4 C 0.015998 5 C 0.020971 12 F -0.695600 13 C -0.316586 14 C 0.021544 Electronic spatial extent (au): = 1312.7154 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3875 Y= 0.5027 Z= -1.7667 Tot= 1.8772 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2759 YY= -57.9134 ZZ= -60.6586 XY= 0.3435 XZ= -1.9436 YZ= 1.3288 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3401 YY= 0.7026 ZZ= -2.0427 XY= 0.3435 XZ= -1.9436 YZ= 1.3288 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0592 YYY= -6.4759 ZZZ= 4.9957 XYY= 2.1175 XXY= -3.2441 XXZ= 4.4196 XZZ= -1.2284 YZZ= 2.0465 YYZ= 3.1106 XYZ= 2.3775 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.2316 YYYY= -363.3862 ZZZZ= -288.9961 XXXY= -7.4395 XXXZ= 4.0753 YYYX= -6.4009 YYYZ= -8.8793 ZZZX= 2.2512 ZZZY= -3.1401 XXYY= -256.2402 XXZZ= -242.1233 YYZZ= -107.1379 XXYZ= -5.0139 YYXZ= 1.6529 ZZXY= 1.3970 N-N= 4.849481127680D+02 E-N=-2.446244228180D+03 KE= 6.240392875964D+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 -0.000033369 0.000078074 -0.000206749 2 14 0.000097793 0.000108548 0.000016588 3 6 -0.000178060 -0.000034632 0.000146181 4 6 0.000413937 0.000033446 -0.000420600 5 6 0.000111563 -0.000196728 0.000524338 6 1 0.000118718 0.000000319 -0.000131099 7 1 -0.000180102 0.000063379 0.000000096 8 1 -0.000181217 0.000024058 -0.000054147 9 1 0.000070418 -0.000057055 0.000159103 10 1 -0.000253758 0.000013725 -0.000082340 11 1 0.000123662 -0.000011824 0.000052952 12 9 -0.000014837 -0.000075390 -0.000024660 13 6 -0.000033420 -0.000034419 0.000020309 14 6 -0.000044316 0.000071545 0.000014539 15 1 0.000001093 -0.000023405 -0.000006921 16 1 -0.000012330 -0.000034681 -0.000005244 17 1 0.000043758 0.000019744 0.000012101 18 1 0.000049898 0.000016992 -0.000005116 19 1 -0.000013423 -0.000004153 0.000003931 20 1 0.000139978 -0.000059588 -0.000008858 21 1 -0.000225986 0.000102043 -0.000004404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000524338 RMS 0.000134353 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 484.9387160323 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-77271/392/Gau-380464.chk" B after Tr= -0.000026 -0.000080 -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) = -626.034851274 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 0.52321316D+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= 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 -24.64787 -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 -0.62029 -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 0.22941 0.24355 0.24933 Alpha virt. eigenvalues -- 0.25703 0.26268 0.26755 0.28086 0.29522 Alpha virt. eigenvalues -- 0.30329 0.30501 0.30926 0.32908 0.33442 Alpha virt. eigenvalues -- 0.33981 0.35529 0.36192 0.36939 0.37660 Alpha virt. eigenvalues -- 0.39799 0.41176 0.42058 0.42239 0.43499 Alpha virt. eigenvalues -- 0.44427 0.46197 0.46700 0.47204 0.48908 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 0.74255 0.75121 Alpha virt. eigenvalues -- 0.75455 0.76412 0.77428 0.80287 0.80911 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 1.06688 1.08521 1.09044 Alpha virt. eigenvalues -- 1.13125 1.14724 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 1.36869 Alpha virt. eigenvalues -- 1.38143 1.38549 1.39965 1.43549 1.44104 Alpha virt. eigenvalues -- 1.46138 1.47685 1.48676 1.51033 1.52512 Alpha virt. eigenvalues -- 1.57115 1.65101 1.68276 1.69486 1.72967 Alpha virt. eigenvalues -- 1.73767 1.77954 1.80049 1.80543 1.82432 Alpha virt. eigenvalues -- 1.84286 1.86706 1.87289 1.88348 1.89903 Alpha virt. eigenvalues -- 1.91657 1.93555 1.98040 1.99875 2.02094 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 -- 2.23698 2.25761 2.27151 2.28567 2.30693 Alpha virt. eigenvalues -- 2.32576 2.33648 2.35018 2.37579 2.38617 Alpha virt. eigenvalues -- 2.39641 2.42638 2.43691 2.46533 2.47292 Alpha virt. eigenvalues -- 2.51838 2.56416 2.57179 2.60943 2.64468 Alpha virt. eigenvalues -- 2.70417 2.73773 2.75545 2.76769 2.78098 Alpha virt. eigenvalues -- 2.80025 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 3.21820 3.23707 3.26775 Alpha virt. eigenvalues -- 3.27629 3.28688 3.29431 3.32937 3.35990 Alpha virt. eigenvalues -- 3.40588 3.41838 3.44051 3.44742 3.47417 Alpha virt. eigenvalues -- 3.49564 3.51068 3.52575 3.54719 3.55485 Alpha virt. eigenvalues -- 3.55936 3.58761 3.60680 3.60849 3.63680 Alpha virt. eigenvalues -- 3.65285 3.65868 3.69906 3.72930 3.73961 Alpha virt. eigenvalues -- 3.80103 3.81704 3.85850 3.90919 3.93771 Alpha virt. eigenvalues -- 4.18893 4.19712 4.21146 4.23234 4.23795 Alpha virt. eigenvalues -- 4.27790 4.31120 4.39617 4.41603 4.42280 Alpha virt. eigenvalues -- 4.46351 5.97230 6.40390 6.43808 6.49431 Alpha virt. eigenvalues -- 9.10152 9.10295 9.23271 9.27069 9.46463 Alpha virt. eigenvalues -- 11.54709 11.66562 11.74040 23.85173 23.89537 Alpha virt. eigenvalues -- 23.96527 23.99477 24.01468 24.04335 66.89345 Alpha virt. eigenvalues -- 141.47461 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.760376 0.238902 0.014301 -0.053857 0.043016 -0.023866 2 Si 0.238902 11.529319 0.297836 -0.063988 -0.042575 0.001703 3 C 0.014301 0.297836 5.728455 0.093464 -0.067132 0.012047 4 C -0.053857 -0.063988 0.093464 5.301497 0.125356 -0.032646 5 C 0.043016 -0.042575 -0.067132 0.125356 5.382198 0.399249 6 H -0.023866 0.001703 0.012047 -0.032646 0.399249 0.608057 7 H -0.081778 0.018637 -0.009832 -0.049495 0.463829 -0.040287 8 H -0.008315 0.014324 -0.070157 0.453656 -0.054641 -0.008721 9 H 0.018916 0.003694 -0.019119 0.396334 -0.042730 -0.000695 10 H -0.015229 -0.006510 0.400978 -0.056394 0.020058 -0.000147 11 H 0.001025 -0.034198 0.384056 -0.018646 0.013647 -0.000186 12 F 0.049042 0.290329 0.017382 -0.008139 -0.025245 -0.000069 13 C -0.029948 0.268035 -0.077480 0.071028 -0.017137 -0.000983 14 C 0.042760 -0.112278 -0.003611 0.004024 -0.016646 -0.000149 15 H -0.001439 -0.002862 -0.000615 -0.000456 -0.000467 0.000001 16 H 0.000507 0.007039 0.000725 0.000309 -0.000079 -0.000000 17 H -0.005035 0.000102 -0.002005 -0.000498 0.001969 0.000007 18 H -0.000508 -0.031394 -0.010934 0.001018 0.001553 0.000008 19 H -0.000898 0.001180 0.007491 -0.006273 -0.001783 0.000031 20 H 0.396165 -0.029280 -0.001318 0.014114 -0.015299 -0.001313 21 H 0.373730 -0.010597 -0.014305 0.013461 -0.035199 -0.012198 7 8 9 10 11 12 1 C -0.081778 -0.008315 0.018916 -0.015229 0.001025 0.049042 2 Si 0.018637 0.014324 0.003694 -0.006510 -0.034198 0.290329 3 C -0.009832 -0.070157 -0.019119 0.400978 0.384056 0.017382 4 C -0.049495 0.453656 0.396334 -0.056394 -0.018646 -0.008139 5 C 0.463829 -0.054641 -0.042730 0.020058 0.013647 -0.025245 6 H -0.040287 -0.008721 -0.000695 -0.000147 -0.000186 -0.000069 7 H 0.587969 0.007970 -0.007875 0.000824 -0.000248 -0.000657 8 H 0.007970 0.604702 -0.040366 0.007655 -0.010914 -0.000156 9 H -0.007875 -0.040366 0.605496 -0.011694 -0.000670 -0.000046 10 H 0.000824 0.007655 -0.011694 0.563436 -0.030178 -0.001560 11 H -0.000248 -0.010914 -0.000670 -0.030178 0.575377 0.000672 12 F -0.000657 -0.000156 -0.000046 -0.001560 0.000672 9.253094 13 C 0.000846 -0.001091 -0.001465 -0.001227 0.001428 -0.023386 14 C -0.000694 -0.000125 0.000353 -0.001711 0.002808 -0.020134 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003285 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 0.002360 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 -0.029948 0.042760 -0.001439 0.000507 -0.005035 -0.000508 2 Si 0.268035 -0.112278 -0.002862 0.007039 0.000102 -0.031394 3 C -0.077480 -0.003611 -0.000615 0.000725 -0.002005 -0.010934 4 C 0.071028 0.004024 -0.000456 0.000309 -0.000498 0.001018 5 C -0.017137 -0.016646 -0.000467 -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 -0.001711 0.000006 0.000004 0.000001 0.000029 11 H 0.001428 0.002808 0.000005 -0.000015 0.000015 0.001408 12 F -0.023386 -0.020134 0.003285 -0.000234 -0.000510 -0.003729 13 C 5.537976 0.072616 -0.069260 -0.028731 -0.045880 0.413274 14 C 0.072616 5.339006 0.444961 0.396274 0.415705 -0.026669 15 H -0.069260 0.444961 0.547921 -0.031142 -0.031767 -0.005085 16 H -0.028731 0.396274 -0.031142 0.586866 -0.032766 -0.007428 17 H -0.045880 0.415705 -0.031767 -0.032766 0.577214 0.007490 18 H 0.413274 -0.026669 -0.005085 -0.007428 0.007490 0.572197 19 H 0.378037 -0.039586 0.007416 -0.007831 -0.005894 -0.035209 20 H -0.004165 0.001971 0.000073 0.000009 -0.000206 -0.000101 21 H 0.009850 -0.002948 0.000087 -0.000101 0.000599 -0.000046 19 20 21 1 C -0.000898 0.396165 0.373730 2 Si 0.001180 -0.029280 -0.010597 3 C 0.007491 -0.001318 -0.014305 4 C -0.006273 0.014114 0.013461 5 C -0.001783 -0.015299 -0.035199 6 H 0.000031 -0.001313 -0.012198 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 0.002360 -0.002596 0.000631 13 C 0.378037 -0.004165 0.009850 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 -0.005894 -0.000206 0.000599 18 H -0.035209 -0.000101 -0.000046 19 H 0.579548 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 -0.717869 2 Si 1.662580 3 C -0.680225 4 C -0.183870 5 C -0.131942 6 H 0.100157 7 H 0.111667 8 H 0.105071 9 H 0.100158 10 H 0.131738 11 H 0.114354 12 F -0.530333 13 C -0.452336 14 C -0.495928 15 H 0.139331 16 H 0.116595 17 H 0.121444 18 H 0.124065 19 H 0.120720 20 H 0.121502 21 H 0.123122 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473245 2 Si 1.662580 3 C -0.434133 4 C 0.021359 5 C 0.079883 12 F -0.530333 13 C -0.207552 14 C -0.118559 APT charges: 1 1 C -0.294513 2 Si 1.581131 3 C -0.290789 4 C 0.115128 5 C 0.120603 6 H -0.059323 7 H -0.039921 8 H -0.044873 9 H -0.054755 10 H -0.019897 11 H -0.002944 12 F -0.695643 13 C -0.276829 14 C 0.091125 15 H -0.007613 16 H -0.046737 17 H -0.015195 18 H -0.026089 19 H -0.013769 20 H -0.008636 21 H -0.010460 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313609 2 Si 1.581131 3 C -0.313631 4 C 0.015500 5 C 0.021359 12 F -0.695643 13 C -0.316687 14 C 0.021580 Electronic spatial extent (au): = 1312.7555 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3872 Y= 0.5029 Z= -1.7676 Tot= 1.8781 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2676 YY= -57.9195 ZZ= -60.6554 XY= 0.3573 XZ= -1.9452 YZ= 1.3263 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3466 YY= 0.6947 ZZ= -2.0413 XY= 0.3573 XZ= -1.9452 YZ= 1.3263 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0846 YYY= -6.4891 ZZZ= 4.9794 XYY= 2.1122 XXY= -3.2665 XXZ= 4.4524 XZZ= -1.2243 YZZ= 2.0539 YYZ= 3.0895 XYZ= 2.4010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.5193 YYYY= -363.4000 ZZZZ= -288.9522 XXXY= -7.5119 XXXZ= 3.9250 YYYX= -6.3920 YYYZ= -8.9245 ZZZX= 2.2933 ZZZY= -3.1512 XXYY= -256.1745 XXZZ= -242.1104 YYZZ= -107.1508 XXYZ= -5.0694 YYXZ= 1.6962 ZZXY= 1.3676 N-N= 4.849387160323D+02 E-N=-2.446226530865D+03 KE= 6.240393180325D+02 Exact polarizability: 108.090 0.804 88.496 -0.635 2.810 80.900 Approx polarizability: 132.872 -0.400 124.754 -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 -0.000542377 -0.000042419 -0.000065080 2 14 -0.000112111 -0.000223268 -0.000016331 3 6 0.000450358 -0.000278005 0.000090034 4 6 -0.000815428 0.000274993 -0.000181604 5 6 0.000891687 -0.000134113 0.000144459 6 1 0.000203876 0.000068315 -0.000046106 7 1 -0.000003666 0.000098868 0.000017377 8 1 0.000030002 0.000086746 0.000020325 9 1 -0.000117339 0.000138337 -0.000088092 10 1 0.000138446 -0.000012604 0.000056739 11 1 0.000173048 -0.000050466 0.000063899 12 9 0.000011166 0.000001435 -0.000021123 13 6 0.000029424 -0.000044235 0.000036258 14 6 -0.000039810 0.000056545 -0.000039672 15 1 -0.000018740 -0.000032687 -0.000006816 16 1 0.000002857 -0.000022988 0.000008438 17 1 0.000035592 0.000015962 0.000019790 18 1 0.000055381 0.000016024 -0.000013540 19 1 -0.000032679 -0.000011186 0.000009960 20 1 -0.000187733 0.000037694 0.000002157 21 1 -0.000151955 0.000057053 0.000008929 ------------------------------------------------------------------- Cartesian Forces: Max 0.000891687 RMS 0.000199548 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 484.9385517792 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-77271/392/Gau-380464.chk" B after Tr= 0.000026 0.000080 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) = -626.034851266 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 0.50972655D+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= 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 -24.64787 -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 -0.35473 -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 0.20548 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 0.29526 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 0.63684 0.63867 0.65075 Alpha virt. eigenvalues -- 0.66343 0.67078 0.67314 0.70540 0.70872 Alpha virt. eigenvalues -- 0.71901 0.72290 0.73407 0.74232 0.75114 Alpha virt. eigenvalues -- 0.75431 0.76402 0.77462 0.80240 0.80954 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 -- 1.04005 1.05323 1.06645 1.08607 1.09037 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 1.36883 Alpha virt. eigenvalues -- 1.38135 1.38600 1.39950 1.43564 1.44061 Alpha virt. eigenvalues -- 1.46128 1.47684 1.48678 1.51038 1.52505 Alpha virt. eigenvalues -- 1.57134 1.65120 1.68308 1.69478 1.72961 Alpha virt. eigenvalues -- 1.73797 1.77949 1.79999 1.80536 1.82424 Alpha virt. eigenvalues -- 1.84295 1.86668 1.87268 1.88393 1.89855 Alpha virt. eigenvalues -- 1.91709 1.93571 1.98007 1.99893 2.02041 Alpha virt. eigenvalues -- 2.02892 2.07631 2.09237 2.12023 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 -- 2.39565 2.42749 2.43710 2.46481 2.47306 Alpha virt. eigenvalues -- 2.51782 2.56409 2.57212 2.60855 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 2.91216 2.98227 3.03597 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 3.54720 3.55469 Alpha virt. eigenvalues -- 3.55896 3.58793 3.60679 3.60857 3.63529 Alpha virt. eigenvalues -- 3.65413 3.65858 3.69933 3.72951 3.73967 Alpha virt. eigenvalues -- 3.80068 3.81761 3.85885 3.90935 3.93721 Alpha virt. eigenvalues -- 4.18911 4.19713 4.21142 4.23242 4.23797 Alpha virt. eigenvalues -- 4.27817 4.31071 4.39687 4.41636 4.42169 Alpha virt. eigenvalues -- 4.46409 5.97226 6.40391 6.43805 6.49439 Alpha virt. eigenvalues -- 9.10151 9.10298 9.23270 9.27069 9.46470 Alpha virt. eigenvalues -- 11.54716 11.66558 11.74040 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 5.761901 0.238568 0.014034 -0.053575 0.041454 -0.024529 2 Si 0.238568 11.529249 0.297604 -0.062552 -0.043069 0.001774 3 C 0.014034 0.297604 5.730762 0.092130 -0.066841 0.012270 4 C -0.053575 -0.062552 0.092130 5.300707 0.125338 -0.032581 5 C 0.041454 -0.043069 -0.066841 0.125338 5.384145 0.399046 6 H -0.024529 0.001774 0.012270 -0.032581 0.399046 0.609225 7 H -0.081727 0.018607 -0.009801 -0.049580 0.463909 -0.040330 8 H -0.008158 0.014297 -0.069893 0.453139 -0.054454 -0.008817 9 H 0.018634 0.003641 -0.018644 0.396489 -0.042511 -0.000702 10 H -0.015260 -0.006670 0.400642 -0.056173 0.020359 -0.000147 11 H 0.000884 -0.034229 0.383335 -0.017856 0.013557 -0.000185 12 F 0.049447 0.290607 0.017226 -0.008238 -0.025497 -0.000070 13 C -0.030163 0.267943 -0.077328 0.071018 -0.017115 -0.001013 14 C 0.043303 -0.113215 -0.003851 0.004226 -0.016905 -0.000155 15 H -0.001453 -0.002841 -0.000627 -0.000460 -0.000469 0.000001 16 H 0.000492 0.007090 0.000733 0.000304 -0.000074 -0.000000 17 H -0.005008 0.000124 -0.001998 -0.000480 0.001956 0.000007 18 H -0.000486 -0.031464 -0.010908 0.001049 0.001503 0.000008 19 H -0.000899 0.001499 0.007502 -0.006392 -0.001754 0.000031 20 H 0.396752 -0.029314 -0.001250 0.014192 -0.016030 -0.001324 21 H 0.374271 -0.010399 -0.014282 0.013290 -0.035697 -0.012541 7 8 9 10 11 12 1 C -0.081727 -0.008158 0.018634 -0.015260 0.000884 0.049447 2 Si 0.018607 0.014297 0.003641 -0.006670 -0.034229 0.290607 3 C -0.009801 -0.069893 -0.018644 0.400642 0.383335 0.017226 4 C -0.049580 0.453139 0.396489 -0.056173 -0.017856 -0.008238 5 C 0.463909 -0.054454 -0.042511 0.020359 0.013557 -0.025497 6 H -0.040330 -0.008817 -0.000702 -0.000147 -0.000185 -0.000070 7 H 0.588061 0.007963 -0.007793 0.000804 -0.000244 -0.000645 8 H 0.007963 0.604543 -0.040297 0.007573 -0.010698 -0.000153 9 H -0.007793 -0.040297 0.604404 -0.011388 -0.000668 -0.000045 10 H 0.000804 0.007573 -0.011388 0.562650 -0.030000 -0.001533 11 H -0.000244 -0.010698 -0.000668 -0.030000 0.574865 0.000666 12 F -0.000645 -0.000153 -0.000045 -0.001533 0.000666 9.253309 13 C 0.000833 -0.001165 -0.001441 -0.001291 0.001507 -0.023619 14 C -0.000691 -0.000118 0.000343 -0.001718 0.002839 -0.020239 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 -0.030163 0.043303 -0.001453 0.000492 -0.005008 -0.000486 2 Si 0.267943 -0.113215 -0.002841 0.007090 0.000124 -0.031464 3 C -0.077328 -0.003851 -0.000627 0.000733 -0.001998 -0.010908 4 C 0.071018 0.004226 -0.000460 0.000304 -0.000480 0.001049 5 C -0.017115 -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 -0.000118 0.000003 -0.000001 0.000010 0.000057 9 H -0.001441 0.000343 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001291 -0.001718 0.000006 0.000004 0.000001 0.000029 11 H 0.001507 0.002839 0.000005 -0.000015 0.000015 0.001409 12 F -0.023619 -0.020239 0.003310 -0.000234 -0.000506 -0.003716 13 C 5.537838 0.072964 -0.069393 -0.028814 -0.045700 0.413538 14 C 0.072964 5.339839 0.444960 0.396283 0.415573 -0.026867 15 H -0.069393 0.444960 0.548024 -0.031169 -0.031754 -0.005104 16 H -0.028814 0.396283 -0.031169 0.586938 -0.032737 -0.007449 17 H -0.045700 0.415573 -0.031754 -0.032737 0.577067 0.007486 18 H 0.413538 -0.026867 -0.005104 -0.007449 0.007486 0.572299 19 H 0.377762 -0.039679 0.007431 -0.007818 -0.005873 -0.035218 20 H -0.004182 0.001972 0.000072 0.000009 -0.000200 -0.000099 21 H 0.009794 -0.002881 0.000086 -0.000100 0.000588 -0.000047 19 20 21 1 C -0.000899 0.396752 0.374271 2 Si 0.001499 -0.029314 -0.010399 3 C 0.007502 -0.001250 -0.014282 4 C -0.006392 0.014192 0.013290 5 C -0.001754 -0.016030 -0.035697 6 H 0.000031 -0.001324 -0.012541 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 0.377762 -0.004182 0.009794 14 C -0.039679 0.001972 -0.002881 15 H 0.007431 0.000072 0.000086 16 H -0.007818 0.000009 -0.000100 17 H -0.005873 -0.000200 0.000588 18 H -0.035218 -0.000099 -0.000047 19 H 0.579705 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 -0.718480 2 Si 1.662750 3 C -0.680816 4 C -0.183994 5 C -0.130852 6 H 0.100032 7 H 0.111609 8 H 0.105121 9 H 0.100269 10 H 0.132189 11 H 0.114546 12 F -0.530465 13 C -0.451973 14 C -0.495982 15 H 0.139366 16 H 0.116559 17 H 0.121422 18 H 0.123978 19 H 0.120628 20 H 0.121251 21 H 0.122843 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.474386 2 Si 1.662750 3 C -0.434081 4 C 0.021396 5 C 0.080789 12 F -0.530465 13 C -0.207368 14 C -0.118635 APT charges: 1 1 C -0.293831 2 Si 1.581185 3 C -0.291584 4 C 0.115403 5 C 0.120326 6 H -0.059902 7 H -0.039932 8 H -0.044832 9 H -0.054210 10 H -0.019654 11 H -0.002887 12 F -0.695656 13 C -0.276797 14 C 0.091151 15 H -0.007661 16 H -0.046767 17 H -0.015146 18 H -0.026046 19 H -0.013905 20 H -0.008689 21 H -0.010565 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313085 2 Si 1.581185 3 C -0.314125 4 C 0.016360 5 C 0.020492 12 F -0.695656 13 C -0.316748 14 C 0.021577 Electronic spatial extent (au): = 1312.7508 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= -57.9058 ZZ= -60.6574 XY= 0.3326 XZ= -1.9462 YZ= 1.3227 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3341 YY= 0.7088 ZZ= -2.0429 XY= 0.3326 XZ= -1.9462 YZ= 1.3227 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0933 YYY= -6.4459 ZZZ= 5.0063 XYY= 2.1286 XXY= -3.2745 XXZ= 4.4322 XZZ= -1.2447 YZZ= 2.0616 YYZ= 3.1015 XYZ= 2.4096 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.3348 YYYY= -363.3794 ZZZZ= -289.0022 XXXY= -7.2836 XXXZ= 4.0067 YYYX= -6.3570 YYYZ= -8.9096 ZZZX= 2.2454 ZZZY= -3.1375 XXYY= -256.3072 XXZZ= -242.0841 YYZZ= -107.1608 XXYZ= -5.0450 YYXZ= 1.6447 ZZXY= 1.3489 N-N= 4.849385517792D+02 E-N=-2.446226573408D+03 KE= 6.240395578520D+02 Exact polarizability: 108.062 0.754 88.524 -0.631 2.802 80.900 Approx polarizability: 132.824 -0.491 124.800 -0.208 0.454 122.102 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 0.000550261 0.000045415 0.000066372 2 14 0.000113367 0.000222631 0.000016093 3 6 -0.000445005 0.000271330 -0.000091135 4 6 0.000809622 -0.000269802 0.000179285 5 6 -0.000902827 0.000131834 -0.000143921 6 1 -0.000203876 -0.000072208 0.000047574 7 1 0.000004039 -0.000099747 -0.000019791 8 1 -0.000029924 -0.000086994 -0.000019798 9 1 0.000118504 -0.000137859 0.000086643 10 1 -0.000137086 0.000011929 -0.000058527 11 1 -0.000172195 0.000051608 -0.000063645 12 9 -0.000011230 -0.000002338 0.000020799 13 6 -0.000029971 0.000044603 -0.000035884 14 6 0.000039876 -0.000054753 0.000041042 15 1 0.000018375 0.000033430 0.000007388 16 1 -0.000002540 0.000024976 -0.000007821 17 1 -0.000035966 -0.000015384 -0.000018446 18 1 -0.000054904 -0.000014211 0.000013017 19 1 0.000033169 0.000012630 -0.000010013 20 1 0.000186865 -0.000039314 -0.000002249 21 1 0.000151443 -0.000057777 -0.000006985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000902827 RMS 0.000199828 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 484.9233464216 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-77271/392/Gau-380464.chk" B after Tr= -0.000045 -0.000041 0.000063 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) = -626.034851030 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 0.51566661D+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= 1.69D-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 -- -66.10927 -24.64772 -10.17199 -10.17102 -10.16616 Alpha occ. eigenvalues -- -10.16094 -10.15284 -10.15261 -5.27928 -3.64008 Alpha occ. eigenvalues -- -3.63659 -3.63586 -1.16458 -0.80778 -0.76011 Alpha occ. eigenvalues -- -0.71206 -0.65217 -0.62048 -0.57009 -0.51448 Alpha occ. eigenvalues -- -0.47207 -0.46749 -0.44913 -0.44077 -0.43050 Alpha occ. eigenvalues -- -0.41322 -0.40888 -0.39082 -0.37102 -0.36566 Alpha occ. eigenvalues -- -0.35573 -0.35478 -0.34010 -0.33070 -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 0.12822 0.13465 0.14438 Alpha virt. eigenvalues -- 0.14675 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 0.22929 0.24348 0.24919 Alpha virt. eigenvalues -- 0.25703 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 -- 0.39798 0.41175 0.42054 0.42232 0.43496 Alpha virt. eigenvalues -- 0.44436 0.46183 0.46697 0.47214 0.48902 Alpha virt. eigenvalues -- 0.51183 0.51325 0.52135 0.54729 0.55175 Alpha virt. eigenvalues -- 0.55714 0.57298 0.58157 0.60236 0.60988 Alpha virt. eigenvalues -- 0.62138 0.63024 0.63676 0.63861 0.65059 Alpha virt. eigenvalues -- 0.66344 0.67075 0.67309 0.70559 0.70843 Alpha virt. eigenvalues -- 0.71905 0.72298 0.73408 0.74257 0.75107 Alpha virt. eigenvalues -- 0.75422 0.76418 0.77444 0.80255 0.80952 Alpha virt. eigenvalues -- 0.83224 0.85870 0.86581 0.88227 0.89264 Alpha virt. eigenvalues -- 0.92230 0.94079 0.95540 0.97437 0.98396 Alpha virt. eigenvalues -- 1.03998 1.05330 1.06656 1.08550 1.09034 Alpha virt. eigenvalues -- 1.13114 1.14699 1.15522 1.18217 1.18956 Alpha virt. eigenvalues -- 1.23299 1.23893 1.25462 1.27042 1.28432 Alpha virt. eigenvalues -- 1.29376 1.31043 1.32935 1.35470 1.36884 Alpha virt. eigenvalues -- 1.38138 1.38563 1.39961 1.43561 1.44080 Alpha virt. eigenvalues -- 1.46124 1.47677 1.48682 1.51055 1.52519 Alpha virt. eigenvalues -- 1.57131 1.65098 1.68291 1.69474 1.72846 Alpha virt. eigenvalues -- 1.73788 1.78008 1.80028 1.80543 1.82417 Alpha virt. eigenvalues -- 1.84321 1.86682 1.87287 1.88380 1.89878 Alpha virt. eigenvalues -- 1.91644 1.93571 1.98071 1.99818 2.02049 Alpha virt. eigenvalues -- 2.02918 2.07593 2.09202 2.12062 2.14092 Alpha virt. eigenvalues -- 2.16143 2.18095 2.19671 2.21540 2.22830 Alpha virt. eigenvalues -- 2.23689 2.25753 2.27147 2.28587 2.30692 Alpha virt. eigenvalues -- 2.32531 2.33665 2.35006 2.37561 2.38622 Alpha virt. eigenvalues -- 2.39595 2.42682 2.43699 2.46514 2.47305 Alpha virt. eigenvalues -- 2.51832 2.56408 2.57195 2.60858 2.64452 Alpha virt. eigenvalues -- 2.70433 2.73794 2.75527 2.76763 2.78125 Alpha virt. eigenvalues -- 2.80014 2.80897 2.81571 2.83445 2.84824 Alpha virt. eigenvalues -- 2.87085 2.90114 2.91181 2.98215 3.03595 Alpha virt. eigenvalues -- 3.11981 3.20613 3.21807 3.23566 3.26765 Alpha virt. eigenvalues -- 3.27606 3.28547 3.29457 3.32952 3.35989 Alpha virt. eigenvalues -- 3.40568 3.41914 3.44081 3.44757 3.47402 Alpha virt. eigenvalues -- 3.49564 3.51097 3.52512 3.54713 3.55451 Alpha virt. eigenvalues -- 3.55904 3.58767 3.60680 3.60850 3.63608 Alpha virt. eigenvalues -- 3.65341 3.65855 3.69942 3.72949 3.73956 Alpha virt. eigenvalues -- 3.80078 3.81733 3.85834 3.90918 3.93726 Alpha virt. eigenvalues -- 4.18887 4.19670 4.21115 4.23227 4.23806 Alpha virt. eigenvalues -- 4.27796 4.31092 4.39503 4.41370 4.42210 Alpha virt. eigenvalues -- 4.46368 5.97243 6.40403 6.43822 6.49455 Alpha virt. eigenvalues -- 9.10163 9.10306 9.23284 9.27071 9.46452 Alpha virt. eigenvalues -- 11.54715 11.66524 11.74033 23.85181 23.89413 Alpha virt. eigenvalues -- 23.96519 23.99483 24.01498 24.04333 66.89348 Alpha virt. eigenvalues -- 141.47475 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.761191 0.238768 0.014469 -0.053599 0.041524 -0.024184 2 Si 0.238768 11.529785 0.297541 -0.063253 -0.042618 0.001744 3 C 0.014469 0.297541 5.730339 0.092999 -0.067373 0.012173 4 C -0.053599 -0.063253 0.092999 5.300550 0.125371 -0.032645 5 C 0.041524 -0.042618 -0.067373 0.125371 5.384101 0.399198 6 H -0.024184 0.001744 0.012173 -0.032645 0.399198 0.608570 7 H -0.081729 0.018611 -0.009890 -0.049473 0.463830 -0.040314 8 H -0.008209 0.014251 -0.070087 0.453499 -0.054563 -0.008749 9 H 0.018812 0.003668 -0.018835 0.396390 -0.042706 -0.000698 10 H -0.015239 -0.006650 0.400724 -0.056145 0.020237 -0.000147 11 H 0.000946 -0.034149 0.383741 -0.018398 0.013618 -0.000186 12 F 0.049313 0.290663 0.017329 -0.008143 -0.025499 -0.000069 13 C -0.029922 0.268611 -0.077423 0.070923 -0.017214 -0.001003 14 C 0.043147 -0.113535 -0.003827 0.004171 -0.016834 -0.000153 15 H -0.001465 -0.002858 -0.000641 -0.000451 -0.000480 0.000001 16 H 0.000494 0.007060 0.000729 0.000303 -0.000073 -0.000000 17 H -0.005025 0.000309 -0.001967 -0.000505 0.001975 0.000007 18 H -0.000496 -0.031590 -0.010936 0.001043 0.001534 0.000008 19 H -0.000883 0.001561 0.007572 -0.006415 -0.001835 0.000032 20 H 0.396339 -0.029306 -0.001270 0.014116 -0.015457 -0.001320 21 H 0.374165 -0.010578 -0.014380 0.013471 -0.035617 -0.012367 7 8 9 10 11 12 1 C -0.081729 -0.008209 0.018812 -0.015239 0.000946 0.049313 2 Si 0.018611 0.014251 0.003668 -0.006650 -0.034149 0.290663 3 C -0.009890 -0.070087 -0.018835 0.400724 0.383741 0.017329 4 C -0.049473 0.453499 0.396390 -0.056145 -0.018398 -0.008143 5 C 0.463830 -0.054563 -0.042706 0.020237 0.013618 -0.025499 6 H -0.040314 -0.008749 -0.000698 -0.000147 -0.000186 -0.000069 7 H 0.588012 0.007967 -0.007852 0.000812 -0.000246 -0.000648 8 H 0.007967 0.604615 -0.040329 0.007610 -0.010835 -0.000155 9 H -0.007852 -0.040329 0.604975 -0.011531 -0.000668 -0.000045 10 H 0.000812 0.007610 -0.011531 0.562925 -0.030073 -0.001548 11 H -0.000246 -0.010835 -0.000668 -0.030073 0.575149 0.000670 12 F -0.000648 -0.000155 -0.000045 -0.001548 0.000670 9.253387 13 C 0.000844 -0.001097 -0.001455 -0.001237 0.001441 -0.023846 14 C -0.000689 -0.000126 0.000347 -0.001718 0.002825 -0.020318 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003335 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 -0.000505 18 H 0.000003 0.000057 -0.000001 0.000030 0.001407 -0.003707 19 H 0.000001 0.000171 0.000022 0.000038 0.000439 0.002388 20 H -0.008426 -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 -0.029922 0.043147 -0.001465 0.000494 -0.005025 -0.000496 2 Si 0.268611 -0.113535 -0.002858 0.007060 0.000309 -0.031590 3 C -0.077423 -0.003827 -0.000641 0.000729 -0.001967 -0.010936 4 C 0.070923 0.004171 -0.000451 0.000303 -0.000505 0.001043 5 C -0.017214 -0.016834 -0.000480 -0.000073 0.001975 0.001534 6 H -0.001003 -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 -0.001097 -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 0.001407 12 F -0.023846 -0.020318 0.003335 -0.000232 -0.000505 -0.003707 13 C 5.536119 0.074427 -0.069747 -0.028307 -0.045510 0.413521 14 C 0.074427 5.338387 0.445187 0.395974 0.415328 -0.026507 15 H -0.069747 0.445187 0.547969 -0.031161 -0.031754 -0.005088 16 H -0.028307 0.395974 -0.031161 0.586388 -0.032643 -0.007362 17 H -0.045510 0.415328 -0.031754 -0.032643 0.576856 0.007423 18 H 0.413521 -0.026507 -0.005088 -0.007362 0.007423 0.571836 19 H 0.376978 -0.039172 0.007408 -0.007698 -0.005804 -0.035165 20 H -0.004160 0.001937 0.000074 0.000008 -0.000201 -0.000100 21 H 0.009832 -0.002859 0.000086 -0.000099 0.000583 -0.000047 19 20 21 1 C -0.000883 0.396339 0.374165 2 Si 0.001561 -0.029306 -0.010578 3 C 0.007572 -0.001270 -0.014380 4 C -0.006415 0.014116 0.013471 5 C -0.001835 -0.015457 -0.035617 6 H 0.000032 -0.001320 -0.012367 7 H 0.000001 -0.008426 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 0.002388 -0.002602 0.000632 13 C 0.376978 -0.004160 0.009832 14 C -0.039172 0.001937 -0.002859 15 H 0.007408 0.000074 0.000086 16 H -0.007698 0.000008 -0.000099 17 H -0.005804 -0.000201 0.000583 18 H -0.035165 -0.000100 -0.000047 19 H 0.579610 0.000101 -0.000068 20 H 0.000101 0.560948 -0.031808 21 H -0.000068 -0.031808 0.577903 Mulliken charges: 1 1 C -0.718417 2 Si 1.661966 3 C -0.680986 4 C -0.183809 5 C -0.131119 6 H 0.100103 7 H 0.111667 8 H 0.105097 9 H 0.100219 10 H 0.132017 11 H 0.114483 12 F -0.530402 13 C -0.451776 14 C -0.495992 15 H 0.139568 16 H 0.116631 17 H 0.121402 18 H 0.124137 19 H 0.120719 20 H 0.121417 21 H 0.123076 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473925 2 Si 1.661966 3 C -0.434486 4 C 0.021507 5 C 0.080651 12 F -0.530402 13 C -0.206920 14 C -0.118391 APT charges: 1 1 C -0.294129 2 Si 1.581024 3 C -0.291124 4 C 0.115251 5 C 0.120417 6 H -0.059552 7 H -0.039916 8 H -0.044844 9 H -0.054495 10 H -0.019718 11 H -0.002893 12 F -0.695825 13 C -0.277225 14 C 0.091072 15 H -0.007669 16 H -0.046454 17 H -0.015066 18 H -0.025731 19 H -0.014030 20 H -0.008592 21 H -0.010499 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313220 2 Si 1.581024 3 C -0.313735 4 C 0.015912 5 C 0.020948 12 F -0.695825 13 C -0.316987 14 C 0.021883 Electronic spatial extent (au): = 1312.8047 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3893 Y= 0.5060 Z= -1.7684 Tot= 1.8801 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2662 YY= -57.9073 ZZ= -60.6708 XY= 0.3487 XZ= -1.9406 YZ= 1.3303 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3486 YY= 0.7075 ZZ= -2.0561 XY= 0.3487 XZ= -1.9406 YZ= 1.3303 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1428 YYY= -6.4526 ZZZ= 4.9967 XYY= 2.1356 XXY= -3.2493 XXZ= 4.4442 XZZ= -1.2749 YZZ= 2.0503 YYZ= 3.0950 XYZ= 2.4108 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.1210 YYYY= -363.4004 ZZZZ= -289.0254 XXXY= -7.3727 XXXZ= 3.8280 YYYX= -6.3893 YYYZ= -8.9230 ZZZX= 2.3084 ZZZY= -3.1396 XXYY= -256.2022 XXZZ= -242.2103 YYZZ= -107.1638 XXYZ= -5.0739 YYXZ= 1.6457 ZZXY= 1.3412 N-N= 4.849233464216D+02 E-N=-2.446194582194D+03 KE= 6.240369218770D+02 Exact polarizability: 108.100 0.791 88.516 -0.621 2.811 80.899 Approx polarizability: 132.883 -0.428 124.787 -0.188 0.470 122.105 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 0.000006598 0.000018790 -0.000122807 2 14 0.000048516 -0.000170454 0.000451336 3 6 0.000070122 -0.000009454 -0.000063551 4 6 -0.000090790 -0.000007448 0.000006912 5 6 0.000035849 -0.000052760 0.000073198 6 1 0.000007726 -0.000012132 -0.000023849 7 1 0.000018483 0.000052387 0.000027840 8 1 -0.000014127 0.000059678 0.000019723 9 1 0.000001101 -0.000023817 -0.000022068 10 1 -0.000049675 0.000025886 -0.000007360 11 1 0.000029671 -0.000029463 0.000022973 12 9 -0.000089053 0.000045990 -0.000082026 13 6 0.000424806 0.000625881 -0.000151545 14 6 -0.000639157 -0.000653804 0.000191188 15 1 0.000149755 0.000119590 -0.000013869 16 1 -0.000184175 -0.000084585 -0.000155354 17 1 -0.000091109 -0.000065615 -0.000139469 18 1 0.000002492 0.000037312 0.000046147 19 1 0.000383988 0.000113536 -0.000082559 20 1 -0.000051834 -0.000010013 0.000012410 21 1 0.000030814 0.000020494 0.000012729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000653804 RMS 0.000181987 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 484.9538706699 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-77271/392/Gau-380464.chk" B after Tr= 0.000045 0.000041 -0.000063 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) = -626.034851005 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 0.51763504D+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= 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 -24.64802 -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 -1.16497 -0.80770 -0.76076 Alpha occ. eigenvalues -- -0.71200 -0.65203 -0.62004 -0.57004 -0.51473 Alpha occ. eigenvalues -- -0.47206 -0.46754 -0.44935 -0.44104 -0.43055 Alpha occ. eigenvalues -- -0.41338 -0.40920 -0.39091 -0.37099 -0.36563 Alpha occ. eigenvalues -- -0.35553 -0.35467 -0.34007 -0.33067 -0.28817 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 0.10349 0.10756 0.11369 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 0.24942 Alpha virt. eigenvalues -- 0.25714 0.26264 0.26771 0.28081 0.29526 Alpha virt. eigenvalues -- 0.30319 0.30516 0.30946 0.32898 0.33440 Alpha virt. eigenvalues -- 0.33964 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 0.46723 0.47217 0.48904 Alpha virt. eigenvalues -- 0.51219 0.51368 0.52129 0.54713 0.55203 Alpha virt. eigenvalues -- 0.55737 0.57293 0.58145 0.60243 0.60994 Alpha virt. eigenvalues -- 0.62167 0.62970 0.63690 0.63860 0.65088 Alpha virt. eigenvalues -- 0.66343 0.67078 0.67331 0.70542 0.70852 Alpha virt. eigenvalues -- 0.71896 0.72296 0.73420 0.74228 0.75126 Alpha virt. eigenvalues -- 0.75464 0.76395 0.77446 0.80271 0.80913 Alpha virt. eigenvalues -- 0.83218 0.85816 0.86593 0.88231 0.89282 Alpha virt. eigenvalues -- 0.92253 0.94064 0.95530 0.97494 0.98451 Alpha virt. eigenvalues -- 1.04020 1.05349 1.06678 1.08578 1.09048 Alpha virt. eigenvalues -- 1.13134 1.14738 1.15532 1.18238 1.18943 Alpha virt. eigenvalues -- 1.23337 1.23889 1.25431 1.27080 1.28450 Alpha virt. eigenvalues -- 1.29360 1.31110 1.32959 1.35482 1.36868 Alpha virt. eigenvalues -- 1.38140 1.38587 1.39953 1.43551 1.44086 Alpha virt. eigenvalues -- 1.46143 1.47691 1.48673 1.51014 1.52498 Alpha virt. eigenvalues -- 1.57118 1.65120 1.68292 1.69491 1.73073 Alpha virt. eigenvalues -- 1.73783 1.77894 1.80021 1.80537 1.82439 Alpha virt. eigenvalues -- 1.84261 1.86701 1.87264 1.88363 1.89875 Alpha virt. eigenvalues -- 1.91719 1.93553 1.97974 1.99951 2.02089 Alpha virt. eigenvalues -- 2.02898 2.07613 2.09213 2.11942 2.14073 Alpha virt. eigenvalues -- 2.16154 2.18112 2.19696 2.21558 2.22875 Alpha virt. eigenvalues -- 2.23697 2.25750 2.27147 2.28569 2.30693 Alpha virt. eigenvalues -- 2.32626 2.33625 2.35012 2.37596 2.38646 Alpha virt. eigenvalues -- 2.39610 2.42709 2.43700 2.46495 2.47290 Alpha virt. eigenvalues -- 2.51790 2.56418 2.57194 2.60939 2.64487 Alpha virt. eigenvalues -- 2.70397 2.73796 2.75564 2.76790 2.78090 Alpha virt. eigenvalues -- 2.80011 2.80996 2.81515 2.83520 2.84840 Alpha virt. eigenvalues -- 2.87141 2.90126 2.91239 2.98236 3.03606 Alpha virt. eigenvalues -- 3.12076 3.20674 3.21807 3.23845 3.26795 Alpha virt. eigenvalues -- 3.27665 3.28783 3.29474 3.32876 3.35953 Alpha virt. eigenvalues -- 3.40612 3.41857 3.43957 3.44708 3.47419 Alpha virt. eigenvalues -- 3.49567 3.51061 3.52690 3.54728 3.55509 Alpha virt. eigenvalues -- 3.55929 3.58785 3.60679 3.60856 3.63599 Alpha virt. eigenvalues -- 3.65356 3.65870 3.69897 3.72946 3.73957 Alpha virt. eigenvalues -- 3.80094 3.81731 3.85899 3.90936 3.93765 Alpha virt. eigenvalues -- 4.18916 4.19755 4.21176 4.23246 4.23781 Alpha virt. eigenvalues -- 4.27815 4.31095 4.39792 4.41941 4.42218 Alpha virt. eigenvalues -- 4.46352 5.97213 6.40378 6.43791 6.49415 Alpha virt. eigenvalues -- 9.10140 9.10286 9.23257 9.27067 9.46480 Alpha virt. eigenvalues -- 11.54710 11.66597 11.74047 23.85184 23.89652 Alpha virt. eigenvalues -- 23.96532 23.99475 24.01445 24.04318 66.89340 Alpha virt. eigenvalues -- 141.47447 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.761064 0.238695 0.013855 -0.053824 0.042966 -0.024209 2 Si 0.238695 11.528797 0.297908 -0.063291 -0.043024 0.001732 3 C 0.013855 0.297908 5.728883 0.092579 -0.066580 0.012144 4 C -0.053824 -0.063291 0.092579 5.301653 0.125317 -0.032585 5 C 0.042966 -0.043024 -0.066580 0.125317 5.382214 0.399100 6 H -0.024209 0.001732 0.012144 -0.032585 0.399100 0.608710 7 H -0.081775 0.018634 -0.009743 -0.049599 0.463906 -0.040303 8 H -0.008263 0.014369 -0.069961 0.453295 -0.054532 -0.008789 9 H 0.018737 0.003667 -0.018926 0.396437 -0.042536 -0.000700 10 H -0.015249 -0.006530 0.400897 -0.056423 0.020181 -0.000147 11 H 0.000964 -0.034278 0.383649 -0.018100 0.013583 -0.000185 12 F 0.049174 0.290276 0.017279 -0.008234 -0.025242 -0.000070 13 C -0.030188 0.267345 -0.077396 0.071131 -0.017039 -0.000993 14 C 0.042916 -0.111962 -0.003638 0.004081 -0.016718 -0.000150 15 H -0.001428 -0.002844 -0.000601 -0.000464 -0.000455 0.000001 16 H 0.000504 0.007070 0.000728 0.000311 -0.000079 -0.000000 17 H -0.005018 -0.000082 -0.002036 -0.000474 0.001950 0.000007 18 H -0.000498 -0.031267 -0.010905 0.001024 0.001521 0.000008 19 H -0.000913 0.001123 0.007424 -0.006252 -0.001703 0.000031 20 H 0.396578 -0.029288 -0.001298 0.014187 -0.015869 -0.001316 21 H 0.373834 -0.010418 -0.014207 0.013284 -0.035280 -0.012369 7 8 9 10 11 12 1 C -0.081775 -0.008263 0.018737 -0.015249 0.000964 0.049174 2 Si 0.018634 0.014369 0.003667 -0.006530 -0.034278 0.290276 3 C -0.009743 -0.069961 -0.018926 0.400897 0.383649 0.017279 4 C -0.049599 0.453295 0.396437 -0.056423 -0.018100 -0.008234 5 C 0.463906 -0.054532 -0.042536 0.020181 0.013583 -0.025242 6 H -0.040303 -0.008789 -0.000700 -0.000147 -0.000185 -0.000070 7 H 0.588017 0.007966 -0.007815 0.000816 -0.000245 -0.000654 8 H 0.007966 0.604628 -0.040334 0.007617 -0.010776 -0.000154 9 H -0.007815 -0.040334 0.604924 -0.011549 -0.000670 -0.000046 10 H 0.000816 0.007617 -0.011549 0.563160 -0.030105 -0.001546 11 H -0.000245 -0.010776 -0.000670 -0.030105 0.575092 0.000668 12 F -0.000654 -0.000154 -0.000046 -0.001546 0.000668 9.253016 13 C 0.000835 -0.001159 -0.001451 -0.001282 0.001494 -0.023165 14 C -0.000695 -0.000117 0.000349 -0.001711 0.002821 -0.020054 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003260 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 0.001410 -0.003738 19 H 0.000000 0.000170 0.000021 0.000037 0.000427 0.002345 20 H -0.008475 -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 -0.030188 0.042916 -0.001428 0.000504 -0.005018 -0.000498 2 Si 0.267345 -0.111962 -0.002844 0.007070 -0.000082 -0.031267 3 C -0.077396 -0.003638 -0.000601 0.000728 -0.002036 -0.010905 4 C 0.071131 0.004081 -0.000464 0.000311 -0.000474 0.001024 5 C -0.017039 -0.016718 -0.000455 -0.000079 0.001950 0.001521 6 H -0.000993 -0.000150 0.000001 -0.000000 0.000007 0.000008 7 H 0.000835 -0.000695 0.000003 -0.000000 0.000006 0.000003 8 H -0.001159 -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 -0.001282 -0.001711 0.000006 0.000004 0.000001 0.000028 11 H 0.001494 0.002821 0.000005 -0.000016 0.000015 0.001410 12 F -0.023165 -0.020054 0.003260 -0.000237 -0.000511 -0.003738 13 C 5.539764 0.071142 -0.068908 -0.029240 -0.046071 0.413291 14 C 0.071142 5.340489 0.444729 0.396581 0.415948 -0.027032 15 H -0.068908 0.444729 0.547979 -0.031148 -0.031767 -0.005102 16 H -0.029240 0.396581 -0.031148 0.587418 -0.032860 -0.007515 17 H -0.046071 0.415948 -0.031767 -0.032860 0.577426 0.007554 18 H 0.413291 -0.027032 -0.005102 -0.007515 0.007554 0.572662 19 H 0.378810 -0.040099 0.007440 -0.007953 -0.005964 -0.035261 20 H -0.004187 0.002006 0.000072 0.000009 -0.000206 -0.000100 21 H 0.009812 -0.002970 0.000087 -0.000101 0.000604 -0.000045 19 20 21 1 C -0.000913 0.396578 0.373834 2 Si 0.001123 -0.029288 -0.010418 3 C 0.007424 -0.001298 -0.014207 4 C -0.006252 0.014187 0.013284 5 C -0.001703 -0.015869 -0.035280 6 H 0.000031 -0.001316 -0.012369 7 H 0.000000 -0.008475 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 0.002345 -0.002599 0.000629 13 C 0.378810 -0.004187 0.009812 14 C -0.040099 0.002006 -0.002970 15 H 0.007440 0.000072 0.000087 16 H -0.007953 0.000009 -0.000101 17 H -0.005964 -0.000206 0.000604 18 H -0.035261 -0.000100 -0.000045 19 H 0.579651 0.000099 -0.000065 20 H 0.000099 0.561165 -0.031822 21 H -0.000065 -0.031822 0.578060 Mulliken charges: 1 1 C -0.717922 2 Si 1.663367 3 C -0.680055 4 C -0.184053 5 C -0.131681 6 H 0.100084 7 H 0.111609 8 H 0.105095 9 H 0.100205 10 H 0.131909 11 H 0.114416 12 F -0.530397 13 C -0.452543 14 C -0.495916 15 H 0.139131 16 H 0.116525 17 H 0.121466 18 H 0.123905 19 H 0.120632 20 H 0.121335 21 H 0.122888 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473699 2 Si 1.663367 3 C -0.433730 4 C 0.021248 5 C 0.080011 12 F -0.530397 13 C -0.208007 14 C -0.118794 APT charges: 1 1 C -0.294217 2 Si 1.581295 3 C -0.291250 4 C 0.115278 5 C 0.120509 6 H -0.059671 7 H -0.039936 8 H -0.044860 9 H -0.054469 10 H -0.019833 11 H -0.002937 12 F -0.695476 13 C -0.276389 14 C 0.091204 15 H -0.007605 16 H -0.047052 17 H -0.015277 18 H -0.026404 19 H -0.013653 20 H -0.008732 21 H -0.010524 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313474 2 Si 1.581295 3 C -0.314020 4 C 0.015948 5 C 0.020902 12 F -0.695476 13 C -0.316447 14 C 0.021270 Electronic spatial extent (au): = 1312.7017 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3862 Y= 0.5026 Z= -1.7654 Tot= 1.8757 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2818 YY= -57.9180 ZZ= -60.6422 XY= 0.3412 XZ= -1.9508 YZ= 1.3187 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3322 YY= 0.6960 ZZ= -2.0282 XY= 0.3412 XZ= -1.9508 YZ= 1.3187 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0352 YYY= -6.4823 ZZZ= 4.9894 XYY= 2.1050 XXY= -3.2916 XXZ= 4.4405 XZZ= -1.1945 YZZ= 2.0651 YYZ= 3.0960 XYZ= 2.3999 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.7337 YYYY= -363.3782 ZZZZ= -288.9303 XXXY= -7.4220 XXXZ= 4.1041 YYYX= -6.3601 YYYZ= -8.9109 ZZZX= 2.2308 ZZZY= -3.1490 XXYY= -256.2793 XXZZ= -241.9848 YYZZ= -107.1477 XXYZ= -5.0402 YYXZ= 1.6955 ZZXY= 1.3751 N-N= 4.849538706699D+02 E-N=-2.446258382070D+03 KE= 6.240419154959D+02 Exact polarizability: 108.052 0.767 88.503 -0.645 2.801 80.901 Approx polarizability: 132.813 -0.463 124.767 -0.231 0.452 122.100 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 -0.000006862 -0.000019711 0.000123280 2 14 -0.000048589 0.000170270 -0.000451289 3 6 -0.000069671 0.000009367 0.000061803 4 6 0.000091539 0.000007135 -0.000006937 5 6 -0.000037164 0.000052082 -0.000072669 6 1 -0.000008012 0.000010634 0.000024569 7 1 -0.000018555 -0.000053918 -0.000028787 8 1 0.000014464 -0.000059448 -0.000020317 9 1 -0.000001033 0.000022701 0.000020938 10 1 0.000050409 -0.000026968 0.000005966 11 1 -0.000028753 0.000029681 -0.000024224 12 9 0.000089068 -0.000046909 0.000082154 13 6 -0.000435189 -0.000629308 0.000138439 14 6 0.000650472 0.000662070 -0.000183727 15 1 -0.000151932 -0.000117184 0.000007390 16 1 0.000182324 0.000087139 0.000159807 17 1 0.000091780 0.000064552 0.000141498 18 1 -0.000002369 -0.000035457 -0.000047395 19 1 -0.000381339 -0.000115626 0.000092349 20 1 0.000050943 0.000009250 -0.000011154 21 1 -0.000031533 -0.000020350 -0.000011697 ------------------------------------------------------------------- Cartesian Forces: Max 0.000662070 RMS 0.000183465 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 484.9196793385 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-77271/392/Gau-380464.chk" B after Tr= -0.000082 0.000061 0.000011 Rot= 1.000000 0.000009 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) = -626.034850931 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 0.51536507D+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= 2.86D-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= 1.42D-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 -- -66.10928 -24.64795 -10.17197 -10.17094 -10.16617 Alpha occ. eigenvalues -- -10.16094 -10.15271 -10.15261 -5.27929 -3.64008 Alpha occ. eigenvalues -- -3.63660 -3.63588 -1.16487 -0.80767 -0.76015 Alpha occ. eigenvalues -- -0.71199 -0.65209 -0.62047 -0.57002 -0.51462 Alpha occ. eigenvalues -- -0.47203 -0.46749 -0.44909 -0.44084 -0.43050 Alpha occ. eigenvalues -- -0.41330 -0.40911 -0.39089 -0.37089 -0.36560 Alpha occ. eigenvalues -- -0.35581 -0.35469 -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 0.10757 0.11353 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 -- 0.25701 0.26265 0.26749 0.28079 0.29526 Alpha virt. eigenvalues -- 0.30317 0.30496 0.30931 0.32898 0.33444 Alpha virt. eigenvalues -- 0.33959 0.35541 0.36196 0.36940 0.37666 Alpha virt. eigenvalues -- 0.39793 0.41180 0.42071 0.42225 0.43506 Alpha virt. eigenvalues -- 0.44433 0.46188 0.46694 0.47215 0.48901 Alpha virt. eigenvalues -- 0.51177 0.51346 0.52117 0.54715 0.55179 Alpha virt. eigenvalues -- 0.55710 0.57297 0.58154 0.60238 0.60994 Alpha virt. eigenvalues -- 0.62172 0.62980 0.63685 0.63866 0.65080 Alpha virt. eigenvalues -- 0.66337 0.67083 0.67327 0.70559 0.70860 Alpha virt. eigenvalues -- 0.71896 0.72312 0.73402 0.74232 0.75106 Alpha virt. eigenvalues -- 0.75426 0.76429 0.77441 0.80249 0.80912 Alpha virt. eigenvalues -- 0.83214 0.85841 0.86610 0.88229 0.89286 Alpha virt. eigenvalues -- 0.92251 0.94005 0.95527 0.97475 0.98428 Alpha virt. eigenvalues -- 1.04028 1.05360 1.06660 1.08566 1.09025 Alpha virt. eigenvalues -- 1.13145 1.14711 1.15522 1.18229 1.18953 Alpha virt. eigenvalues -- 1.23278 1.23879 1.25424 1.27045 1.28436 Alpha virt. eigenvalues -- 1.29362 1.31051 1.32944 1.35455 1.36856 Alpha virt. eigenvalues -- 1.38143 1.38585 1.39954 1.43545 1.44080 Alpha virt. eigenvalues -- 1.46143 1.47701 1.48677 1.51031 1.52499 Alpha virt. eigenvalues -- 1.57109 1.65115 1.68292 1.69482 1.72971 Alpha virt. eigenvalues -- 1.73679 1.77954 1.80092 1.80506 1.82431 Alpha virt. eigenvalues -- 1.84289 1.86712 1.87238 1.88390 1.89891 Alpha virt. eigenvalues -- 1.91681 1.93533 1.98111 1.99844 2.02054 Alpha virt. eigenvalues -- 2.02913 2.07619 2.09204 2.11940 2.14052 Alpha virt. eigenvalues -- 2.16131 2.18149 2.19671 2.21551 2.22845 Alpha virt. eigenvalues -- 2.23687 2.25741 2.27147 2.28569 2.30683 Alpha virt. eigenvalues -- 2.32547 2.33659 2.35012 2.37548 2.38623 Alpha virt. eigenvalues -- 2.39613 2.42707 2.43730 2.46496 2.47270 Alpha virt. eigenvalues -- 2.51791 2.56410 2.57196 2.60928 2.64453 Alpha virt. eigenvalues -- 2.70425 2.73786 2.75527 2.76774 2.78108 Alpha virt. eigenvalues -- 2.80023 2.80919 2.81524 2.83458 2.84835 Alpha virt. eigenvalues -- 2.87116 2.90116 2.91209 2.98234 3.03605 Alpha virt. eigenvalues -- 3.11961 3.20607 3.21801 3.23573 3.26772 Alpha virt. eigenvalues -- 3.27620 3.28579 3.29421 3.32952 3.35973 Alpha virt. eigenvalues -- 3.40583 3.41886 3.44082 3.44737 3.47426 Alpha virt. eigenvalues -- 3.49541 3.51121 3.52576 3.54689 3.55505 Alpha virt. eigenvalues -- 3.55922 3.58791 3.60674 3.60858 3.63583 Alpha virt. eigenvalues -- 3.65358 3.65871 3.69917 3.72952 3.73944 Alpha virt. eigenvalues -- 3.80103 3.81730 3.85858 3.90925 3.93711 Alpha virt. eigenvalues -- 4.18887 4.19661 4.21140 4.23223 4.23799 Alpha virt. eigenvalues -- 4.27822 4.31104 4.39504 4.41361 4.42204 Alpha virt. eigenvalues -- 4.46332 5.97231 6.40386 6.43801 6.49429 Alpha virt. eigenvalues -- 9.10145 9.10290 9.23264 9.27062 9.46472 Alpha virt. eigenvalues -- 11.54716 11.66581 11.74021 23.85180 23.89415 Alpha virt. eigenvalues -- 23.96520 23.99477 24.01494 24.04325 66.89342 Alpha virt. eigenvalues -- 141.47463 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.760019 0.238736 0.014412 -0.053768 0.043193 -0.024255 2 Si 0.238736 11.529361 0.297674 -0.063018 -0.043161 0.001755 3 C 0.014412 0.297674 5.728682 0.093360 -0.067267 0.012112 4 C -0.053768 -0.063018 0.093360 5.300765 0.125524 -0.032468 5 C 0.043193 -0.043161 -0.067267 0.125524 5.382229 0.399002 6 H -0.024255 0.001755 0.012112 -0.032468 0.399002 0.608799 7 H -0.081691 0.018629 -0.009732 -0.049601 0.463858 -0.040301 8 H -0.008245 0.014356 -0.069922 0.453238 -0.054492 -0.008793 9 H 0.018726 0.003662 -0.018982 0.396516 -0.042540 -0.000699 10 H -0.015251 -0.006529 0.400869 -0.056299 0.020143 -0.000147 11 H 0.000922 -0.034223 0.383567 -0.018204 0.013655 -0.000186 12 F 0.049260 0.290281 0.017326 -0.008283 -0.025253 -0.000070 13 C -0.029847 0.267685 -0.077506 0.070951 -0.017143 -0.000992 14 C 0.042639 -0.111843 -0.003509 0.004029 -0.016602 -0.000149 15 H -0.001417 -0.002787 -0.000603 -0.000460 -0.000455 0.000001 16 H 0.000504 0.007009 0.000725 0.000303 -0.000074 -0.000000 17 H -0.005008 -0.000039 -0.002037 -0.000477 0.001952 0.000007 18 H -0.000481 -0.031511 -0.011008 0.001026 0.001560 0.000008 19 H -0.000889 0.001107 0.007480 -0.006284 -0.001759 0.000031 20 H 0.396570 -0.029302 -0.001299 0.014196 -0.015836 -0.001313 21 H 0.373974 -0.010434 -0.014199 0.013194 -0.035254 -0.012396 7 8 9 10 11 12 1 C -0.081691 -0.008245 0.018726 -0.015251 0.000922 0.049260 2 Si 0.018629 0.014356 0.003662 -0.006529 -0.034223 0.290281 3 C -0.009732 -0.069922 -0.018982 0.400869 0.383567 0.017326 4 C -0.049601 0.453238 0.396516 -0.056299 -0.018204 -0.008283 5 C 0.463858 -0.054492 -0.042540 0.020143 0.013655 -0.025253 6 H -0.040301 -0.008793 -0.000699 -0.000147 -0.000186 -0.000070 7 H 0.588012 0.007961 -0.007816 0.000813 -0.000246 -0.000651 8 H 0.007961 0.604628 -0.040331 0.007612 -0.010782 -0.000154 9 H -0.007816 -0.040331 0.604894 -0.011541 -0.000668 -0.000046 10 H 0.000813 0.007612 -0.011541 0.563090 -0.030101 -0.001548 11 H -0.000246 -0.010782 -0.000668 -0.030101 0.575195 0.000669 12 F -0.000651 -0.000154 -0.000046 -0.001548 0.000669 9.252977 13 C 0.000827 -0.001159 -0.001449 -0.001282 0.001483 -0.023384 14 C -0.000692 -0.000121 0.000348 -0.001714 0.002827 -0.019925 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003256 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 -0.008469 -0.000140 -0.000178 0.000020 0.000007 -0.002607 21 H 0.007511 0.001015 -0.000133 -0.000136 -0.000176 0.000629 13 14 15 16 17 18 1 C -0.029847 0.042639 -0.001417 0.000504 -0.005008 -0.000481 2 Si 0.267685 -0.111843 -0.002787 0.007009 -0.000039 -0.031511 3 C -0.077506 -0.003509 -0.000603 0.000725 -0.002037 -0.011008 4 C 0.070951 0.004029 -0.000460 0.000303 -0.000477 0.001026 5 C -0.017143 -0.016602 -0.000455 -0.000074 0.001952 0.001560 6 H -0.000992 -0.000149 0.000001 -0.000000 0.000007 0.000008 7 H 0.000827 -0.000692 0.000003 -0.000000 0.000006 0.000003 8 H -0.001159 -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 -0.001282 -0.001714 0.000006 0.000004 0.000001 0.000028 11 H 0.001483 0.002827 0.000005 -0.000015 0.000015 0.001429 12 F -0.023384 -0.019925 0.003256 -0.000232 -0.000515 -0.003767 13 C 5.537180 0.073817 -0.068831 -0.028491 -0.046200 0.412792 14 C 0.073817 5.336875 0.444640 0.396210 0.416013 -0.026209 15 H -0.068831 0.444640 0.547722 -0.031058 -0.031770 -0.005020 16 H -0.028491 0.396210 -0.031058 0.586426 -0.032789 -0.007335 17 H -0.046200 0.416013 -0.031770 -0.032789 0.577203 0.007468 18 H 0.412792 -0.026209 -0.005020 -0.007335 0.007468 0.572077 19 H 0.378134 -0.039349 0.007353 -0.007765 -0.005878 -0.035180 20 H -0.004138 0.001965 0.000072 0.000009 -0.000205 -0.000101 21 H 0.009747 -0.002935 0.000086 -0.000100 0.000602 -0.000045 19 20 21 1 C -0.000889 0.396570 0.373974 2 Si 0.001107 -0.029302 -0.010434 3 C 0.007480 -0.001299 -0.014199 4 C -0.006284 0.014196 0.013194 5 C -0.001759 -0.015836 -0.035254 6 H 0.000031 -0.001313 -0.012396 7 H 0.000001 -0.008469 0.007511 8 H 0.000171 -0.000140 0.001015 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 0.378134 -0.004138 0.009747 14 C -0.039349 0.001965 -0.002935 15 H 0.007353 0.000072 0.000086 16 H -0.007765 0.000009 -0.000100 17 H -0.005878 -0.000205 0.000602 18 H -0.035180 -0.000101 -0.000045 19 H 0.579097 0.000100 -0.000065 20 H 0.000100 0.561231 -0.031858 21 H -0.000065 -0.031858 0.578126 Mulliken charges: 1 1 C -0.718104 2 Si 1.662594 3 C -0.680143 4 C -0.184240 5 C -0.131281 6 H 0.100054 7 H 0.111575 8 H 0.105089 9 H 0.100215 10 H 0.131924 11 H 0.114397 12 F -0.530319 13 C -0.452196 14 C -0.496313 15 H 0.139254 16 H 0.116670 17 H 0.121640 18 H 0.124208 19 H 0.120853 20 H 0.121276 21 H 0.122846 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473982 2 Si 1.662594 3 C -0.433822 4 C 0.021064 5 C 0.080348 12 F -0.530319 13 C -0.207135 14 C -0.118749 APT charges: 1 1 C -0.294182 2 Si 1.581336 3 C -0.291162 4 C 0.115269 5 C 0.120505 6 H -0.059729 7 H -0.039937 8 H -0.044852 9 H -0.054443 10 H -0.019785 11 H -0.002977 12 F -0.695534 13 C -0.277328 14 C 0.091154 15 H -0.007518 16 H -0.046496 17 H -0.015260 18 H -0.026301 19 H -0.013423 20 H -0.008750 21 H -0.010589 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313520 2 Si 1.581336 3 C -0.313924 4 C 0.015975 5 C 0.020839 12 F -0.695534 13 C -0.317052 14 C 0.021880 Electronic spatial extent (au): = 1312.8175 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3848 Y= 0.5022 Z= -1.7663 Tot= 1.8762 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2746 YY= -57.9157 ZZ= -60.6511 XY= 0.3564 XZ= -1.9416 YZ= 1.3198 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3392 YY= 0.6981 ZZ= -2.0373 XY= 0.3564 XZ= -1.9416 YZ= 1.3198 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1327 YYY= -6.4974 ZZZ= 4.9892 XYY= 2.1131 XXY= -3.2296 XXZ= 4.4560 XZZ= -1.2199 YZZ= 2.0652 YYZ= 3.0942 XYZ= 2.3932 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.2760 YYYY= -363.4956 ZZZZ= -288.9501 XXXY= -7.1787 XXXZ= 3.9905 YYYX= -6.4604 YYYZ= -8.9283 ZZZX= 2.2206 ZZZY= -3.1616 XXYY= -256.3232 XXZZ= -242.0648 YYZZ= -107.1775 XXYZ= -5.1147 YYXZ= 1.6674 ZZXY= 1.3607 N-N= 4.849196793385D+02 E-N=-2.446186753369D+03 KE= 6.240367747356D+02 Exact polarizability: 108.086 0.795 88.528 -0.629 2.808 80.904 Approx polarizability: 132.856 -0.421 124.810 -0.202 0.462 122.105 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 -0.000034496 -0.000089192 0.000097535 2 14 -0.000326055 0.000440914 0.000009803 3 6 -0.000053995 -0.000034908 -0.000043572 4 6 0.000131675 0.000014921 0.000082217 5 6 -0.000100226 0.000077424 -0.000124311 6 1 -0.000032573 0.000002954 0.000035804 7 1 0.000009384 -0.000051836 -0.000021964 8 1 0.000019931 -0.000045845 -0.000008380 9 1 0.000001072 0.000025484 0.000019455 10 1 0.000048551 -0.000008235 0.000014129 11 1 -0.000043156 0.000008161 -0.000021472 12 9 0.000062686 -0.000033992 -0.000001826 13 6 0.000756315 0.000010387 0.000347701 14 6 -0.000851066 -0.000091202 -0.000309301 15 1 -0.000081809 -0.000185858 -0.000064738 16 1 -0.000083723 -0.000203160 -0.000018003 17 1 0.000181032 0.000060689 0.000057579 18 1 0.000379473 0.000125048 -0.000102452 19 1 -0.000051318 0.000026499 0.000062729 20 1 0.000044402 -0.000008587 -0.000004297 21 1 0.000023896 -0.000039666 -0.000006633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000851066 RMS 0.000188453 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 484.9575284476 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-77271/392/Gau-380464.chk" B after Tr= 0.000082 -0.000061 -0.000011 Rot= 1.000000 -0.000009 -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) = -626.034850910 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 0.51793146D+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 4.57D-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= 2.26D-13 4.89D-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= 2.66D-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 -10.17105 -10.16579 Alpha occ. eigenvalues -- -10.16068 -10.15289 -10.15259 -5.27933 -3.64012 Alpha occ. eigenvalues -- -3.63664 -3.63591 -1.16468 -0.80781 -0.76073 Alpha occ. eigenvalues -- -0.71208 -0.65211 -0.62005 -0.57011 -0.51459 Alpha occ. eigenvalues -- -0.47210 -0.46753 -0.44940 -0.44097 -0.43054 Alpha occ. eigenvalues -- -0.41330 -0.40897 -0.39084 -0.37112 -0.36570 Alpha occ. eigenvalues -- -0.35548 -0.35474 -0.34008 -0.33070 -0.28824 Alpha occ. eigenvalues -- -0.28374 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 0.10345 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 0.22940 0.24367 0.24942 Alpha virt. eigenvalues -- 0.25715 0.26258 0.26770 0.28083 0.29522 Alpha virt. eigenvalues -- 0.30326 0.30530 0.30926 0.32900 0.33463 Alpha virt. eigenvalues -- 0.33979 0.35512 0.36187 0.36944 0.37651 Alpha virt. eigenvalues -- 0.39801 0.41174 0.42051 0.42244 0.43496 Alpha virt. eigenvalues -- 0.44418 0.46189 0.46726 0.47215 0.48904 Alpha virt. eigenvalues -- 0.51222 0.51350 0.52148 0.54727 0.55199 Alpha virt. eigenvalues -- 0.55740 0.57293 0.58148 0.60241 0.60987 Alpha virt. eigenvalues -- 0.62133 0.63014 0.63681 0.63855 0.65067 Alpha virt. eigenvalues -- 0.66351 0.67069 0.67314 0.70541 0.70835 Alpha virt. eigenvalues -- 0.71904 0.72283 0.73427 0.74254 0.75128 Alpha virt. eigenvalues -- 0.75460 0.76385 0.77449 0.80278 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 0.98421 Alpha virt. eigenvalues -- 1.03991 1.05320 1.06674 1.08561 1.09057 Alpha virt. eigenvalues -- 1.13103 1.14726 1.15532 1.18226 1.18946 Alpha virt. eigenvalues -- 1.23358 1.23903 1.25469 1.27076 1.28446 Alpha virt. eigenvalues -- 1.29375 1.31102 1.32950 1.35498 1.36897 Alpha virt. eigenvalues -- 1.38135 1.38565 1.39960 1.43567 1.44085 Alpha virt. eigenvalues -- 1.46123 1.47667 1.48679 1.51039 1.52517 Alpha virt. eigenvalues -- 1.57140 1.65103 1.68292 1.69483 1.72948 Alpha virt. eigenvalues -- 1.73892 1.77947 1.79957 1.80573 1.82425 Alpha virt. eigenvalues -- 1.84293 1.86672 1.87312 1.88350 1.89859 Alpha virt. eigenvalues -- 1.91682 1.93593 1.97937 1.99924 2.02082 Alpha virt. eigenvalues -- 2.02903 2.07589 2.09210 2.12063 2.14112 Alpha virt. eigenvalues -- 2.16166 2.18059 2.19696 2.21547 2.22860 Alpha virt. eigenvalues -- 2.23700 2.25762 2.27147 2.28587 2.30702 Alpha virt. eigenvalues -- 2.32610 2.33628 2.35005 2.37609 2.38644 Alpha virt. eigenvalues -- 2.39594 2.42683 2.43666 2.46517 2.47324 Alpha virt. eigenvalues -- 2.51831 2.56415 2.57193 2.60872 2.64486 Alpha virt. eigenvalues -- 2.70405 2.73803 2.75565 2.76779 2.78107 Alpha virt. eigenvalues -- 2.80001 2.80974 2.81561 2.83506 2.84830 Alpha virt. eigenvalues -- 2.87111 2.90125 2.91212 2.98217 3.03596 Alpha virt. eigenvalues -- 3.12097 3.20682 3.21813 3.23831 3.26792 Alpha virt. eigenvalues -- 3.27652 3.28763 3.29498 3.32875 3.35971 Alpha virt. eigenvalues -- 3.40593 3.41886 3.43955 3.44729 3.47395 Alpha virt. eigenvalues -- 3.49590 3.51036 3.52630 3.54751 3.55456 Alpha virt. eigenvalues -- 3.55909 3.58762 3.60685 3.60849 3.63624 Alpha virt. eigenvalues -- 3.65340 3.65854 3.69921 3.72942 3.73971 Alpha virt. eigenvalues -- 3.80069 3.81734 3.85875 3.90929 3.93781 Alpha virt. eigenvalues -- 4.18917 4.19763 4.21150 4.23250 4.23789 Alpha virt. eigenvalues -- 4.27789 4.31084 4.39798 4.41941 4.42225 Alpha virt. eigenvalues -- 4.46388 5.97225 6.40395 6.43812 6.49441 Alpha virt. eigenvalues -- 9.10158 9.10303 9.23277 9.27076 9.46461 Alpha virt. eigenvalues -- 11.54709 11.66539 11.74059 23.85185 23.89651 Alpha virt. eigenvalues -- 23.96531 23.99480 24.01449 24.04325 66.89346 Alpha virt. eigenvalues -- 141.47459 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.762232 0.238729 0.013913 -0.053656 0.041297 -0.024138 2 Si 0.238729 11.529206 0.297771 -0.063519 -0.042485 0.001721 3 C 0.013913 0.297771 5.730529 0.092226 -0.066688 0.012205 4 C -0.053656 -0.063519 0.092226 5.301433 0.125160 -0.032761 5 C 0.041297 -0.042485 -0.066688 0.125160 5.384098 0.399297 6 H -0.024138 0.001721 0.012205 -0.032761 0.399297 0.608481 7 H -0.081813 0.018617 -0.009901 -0.049472 0.463877 -0.040316 8 H -0.008227 0.014265 -0.070128 0.453558 -0.054603 -0.008745 9 H 0.018823 0.003673 -0.018780 0.396309 -0.042700 -0.000699 10 H -0.015237 -0.006651 0.400750 -0.056267 0.020275 -0.000147 11 H 0.000988 -0.034203 0.383823 -0.018294 0.013546 -0.000185 12 F 0.049228 0.290657 0.017284 -0.008094 -0.025490 -0.000069 13 C -0.030262 0.268283 -0.077307 0.071098 -0.017110 -0.001003 14 C 0.043422 -0.113656 -0.003954 0.004223 -0.016951 -0.000154 15 H -0.001475 -0.002915 -0.000639 -0.000455 -0.000480 0.000001 16 H 0.000494 0.007121 0.000733 0.000310 -0.000079 -0.000000 17 H -0.005033 0.000262 -0.001967 -0.000501 0.001972 0.000007 18 H -0.000513 -0.031344 -0.010834 0.001041 0.001496 0.000008 19 H -0.000907 0.001572 0.007514 -0.006382 -0.001778 0.000031 20 H 0.396347 -0.029292 -0.001268 0.014107 -0.015490 -0.001324 21 H 0.374025 -0.010559 -0.014388 0.013560 -0.035644 -0.012340 7 8 9 10 11 12 1 C -0.081813 -0.008227 0.018823 -0.015237 0.000988 0.049228 2 Si 0.018617 0.014265 0.003673 -0.006651 -0.034203 0.290657 3 C -0.009901 -0.070128 -0.018780 0.400750 0.383823 0.017284 4 C -0.049472 0.453558 0.396309 -0.056267 -0.018294 -0.008094 5 C 0.463877 -0.054603 -0.042700 0.020275 0.013546 -0.025490 6 H -0.040316 -0.008745 -0.000699 -0.000147 -0.000185 -0.000069 7 H 0.588016 0.007971 -0.007852 0.000815 -0.000246 -0.000651 8 H 0.007971 0.604615 -0.040332 0.007616 -0.010829 -0.000155 9 H -0.007852 -0.040332 0.605005 -0.011538 -0.000671 -0.000045 10 H 0.000815 0.007616 -0.011538 0.562996 -0.030077 -0.001546 11 H -0.000246 -0.010829 -0.000671 -0.030077 0.575046 0.000669 12 F -0.000651 -0.000155 -0.000045 -0.001546 0.000669 9.253426 13 C 0.000852 -0.001097 -0.001458 -0.001236 0.001452 -0.023626 14 C -0.000692 -0.000122 0.000348 -0.001714 0.002819 -0.020446 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003339 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 -0.003679 19 H 0.000000 0.000170 0.000022 0.000037 0.000437 0.002377 20 H -0.008432 -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 -0.030262 0.043422 -0.001475 0.000494 -0.005033 -0.000513 2 Si 0.268283 -0.113656 -0.002915 0.007121 0.000262 -0.031344 3 C -0.077307 -0.003954 -0.000639 0.000733 -0.001967 -0.010834 4 C 0.071098 0.004223 -0.000455 0.000310 -0.000501 0.001041 5 C -0.017110 -0.016951 -0.000480 -0.000079 0.001972 0.001496 6 H -0.001003 -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 -0.001097 -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 -0.001236 -0.001714 0.000006 0.000004 0.000001 0.000029 11 H 0.001452 0.002819 0.000005 -0.000016 0.000015 0.001389 12 F -0.023626 -0.020446 0.003339 -0.000237 -0.000502 -0.003679 13 C 5.538701 0.071744 -0.069824 -0.029054 -0.045382 0.414011 14 C 0.071744 5.342006 0.445277 0.396343 0.415264 -0.027330 15 H -0.069824 0.445277 0.548225 -0.031253 -0.031751 -0.005170 16 H -0.029054 0.396343 -0.031253 0.587381 -0.032713 -0.007543 17 H -0.045382 0.415264 -0.031751 -0.032713 0.577080 0.007510 18 H 0.414011 -0.027330 -0.005170 -0.007543 0.007510 0.572428 19 H 0.377664 -0.039919 0.007495 -0.007884 -0.005889 -0.035246 20 H -0.004209 0.001978 0.000073 0.000009 -0.000201 -0.000099 21 H 0.009894 -0.002894 0.000086 -0.000100 0.000585 -0.000048 19 20 21 1 C -0.000907 0.396347 0.374025 2 Si 0.001572 -0.029292 -0.010559 3 C 0.007514 -0.001268 -0.014388 4 C -0.006382 0.014107 0.013560 5 C -0.001778 -0.015490 -0.035644 6 H 0.000031 -0.001324 -0.012340 7 H 0.000000 -0.008432 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 0.002377 -0.002594 0.000631 13 C 0.377664 -0.004209 0.009894 14 C -0.039919 0.001978 -0.002894 15 H 0.007495 0.000073 0.000086 16 H -0.007884 0.000009 -0.000100 17 H -0.005889 -0.000201 0.000585 18 H -0.035246 -0.000099 -0.000048 19 H 0.580157 0.000100 -0.000068 20 H 0.000100 0.560882 -0.031772 21 H -0.000068 -0.031772 0.577839 Mulliken charges: 1 1 C -0.718237 2 Si 1.662746 3 C -0.680893 4 C -0.183624 5 C -0.131520 6 H 0.100133 7 H 0.111701 8 H 0.105103 9 H 0.100209 10 H 0.132001 11 H 0.114501 12 F -0.530481 13 C -0.452132 14 C -0.495592 15 H 0.139446 16 H 0.116485 17 H 0.121227 18 H 0.123835 19 H 0.120495 20 H 0.121476 21 H 0.123118 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473643 2 Si 1.662746 3 C -0.434391 4 C 0.021688 5 C 0.080314 12 F -0.530481 13 C -0.207801 14 C -0.118433 APT charges: 1 1 C -0.294166 2 Si 1.580985 3 C -0.291213 4 C 0.115259 5 C 0.120420 6 H -0.059494 7 H -0.039915 8 H -0.044853 9 H -0.054521 10 H -0.019766 11 H -0.002853 12 F -0.695765 13 C -0.276289 14 C 0.091121 15 H -0.007758 16 H -0.047010 17 H -0.015081 18 H -0.025840 19 H -0.014253 20 H -0.008575 21 H -0.010435 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313175 2 Si 1.580985 3 C -0.313831 4 C 0.015885 5 C 0.021010 12 F -0.695765 13 C -0.316382 14 C 0.021273 Electronic spatial extent (au): = 1312.6889 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3907 Y= 0.5065 Z= -1.7675 Tot= 1.8797 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2735 YY= -57.9096 ZZ= -60.6618 XY= 0.3336 XZ= -1.9499 YZ= 1.3292 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3414 YY= 0.7053 ZZ= -2.0468 XY= 0.3336 XZ= -1.9499 YZ= 1.3292 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0450 YYY= -6.4374 ZZZ= 4.9965 XYY= 2.1273 XXY= -3.3110 XXZ= 4.4286 XZZ= -1.2493 YZZ= 2.0504 YYZ= 3.0969 XYZ= 2.4174 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.5797 YYYY= -363.2839 ZZZZ= -289.0042 XXXY= -7.6154 XXXZ= 3.9412 YYYX= -6.2882 YYYZ= -8.9058 ZZZX= 2.3184 ZZZY= -3.1271 XXYY= -256.1586 XXZZ= -242.1299 YYZZ= -107.1342 XXYZ= -4.9996 YYXZ= 1.6739 ZZXY= 1.3557 N-N= 4.849575284476D+02 E-N=-2.446266187072D+03 KE= 6.240420601850D+02 Exact polarizability: 108.066 0.764 88.492 -0.638 2.804 80.895 Approx polarizability: 132.841 -0.471 124.744 -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 0.000034029 0.000088428 -0.000096872 2 14 0.000325976 -0.000441143 -0.000009277 3 6 0.000054483 0.000034996 0.000041708 4 6 -0.000130959 -0.000015339 -0.000082095 5 6 0.000098898 -0.000077913 0.000124705 6 1 0.000032350 -0.000004578 -0.000035034 7 1 -0.000009469 0.000050316 0.000021056 8 1 -0.000019558 0.000046132 0.000007657 9 1 -0.000001028 -0.000026627 -0.000020572 10 1 -0.000047826 0.000007102 -0.000015460 11 1 0.000044080 -0.000007964 0.000020165 12 9 -0.000062728 0.000033177 0.000001313 13 6 -0.000760384 -0.000025474 -0.000352014 14 6 0.000859450 0.000103176 0.000314346 15 1 0.000081026 0.000188390 0.000063235 16 1 0.000081659 0.000206743 0.000020651 17 1 -0.000179099 -0.000067071 -0.000056004 18 1 -0.000383300 -0.000113718 0.000101110 19 1 0.000052331 -0.000026349 -0.000061876 20 1 -0.000045313 0.000007906 0.000005662 21 1 -0.000024619 0.000039810 0.000007597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000859450 RMS 0.000189739 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 484.9703480767 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-77271/392/Gau-380464.chk" B after Tr= -0.000014 -0.000007 0.000026 Rot= 1.000000 -0.000002 0.000005 -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) = -626.034850346 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 0.51884984D+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 4.99D-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= 6.22D-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 -10.17198 -10.17098 -10.16592 Alpha occ. eigenvalues -- -10.16078 -10.15268 -10.15254 -5.27935 -3.64014 Alpha occ. eigenvalues -- -3.63667 -3.63593 -1.16483 -0.80776 -0.76065 Alpha occ. eigenvalues -- -0.71243 -0.65181 -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 -0.39107 -0.37090 -0.36563 Alpha occ. eigenvalues -- -0.35562 -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 0.28111 0.29539 Alpha virt. eigenvalues -- 0.30330 0.30510 0.30915 0.32899 0.33452 Alpha virt. eigenvalues -- 0.33971 0.35537 0.36196 0.36941 0.37660 Alpha virt. eigenvalues -- 0.39794 0.41176 0.42063 0.42230 0.43520 Alpha virt. eigenvalues -- 0.44425 0.46196 0.46714 0.47225 0.48912 Alpha virt. eigenvalues -- 0.51207 0.51342 0.52138 0.54722 0.55170 Alpha virt. eigenvalues -- 0.55721 0.57300 0.58158 0.60250 0.60995 Alpha virt. eigenvalues -- 0.62151 0.63004 0.63688 0.63860 0.65071 Alpha virt. eigenvalues -- 0.66344 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 0.89277 Alpha virt. eigenvalues -- 0.92247 0.94094 0.95533 0.97461 0.98430 Alpha virt. eigenvalues -- 1.04004 1.05338 1.06665 1.08589 1.09052 Alpha virt. eigenvalues -- 1.13147 1.14710 1.15552 1.18222 1.18961 Alpha virt. eigenvalues -- 1.23320 1.23890 1.25441 1.27080 1.28430 Alpha virt. eigenvalues -- 1.29371 1.31077 1.32961 1.35478 1.36891 Alpha virt. eigenvalues -- 1.38129 1.38587 1.39960 1.43560 1.44085 Alpha virt. eigenvalues -- 1.46137 1.47690 1.48674 1.51040 1.52508 Alpha virt. eigenvalues -- 1.57133 1.65112 1.68306 1.69492 1.72955 Alpha virt. eigenvalues -- 1.73793 1.77982 1.80055 1.80536 1.82412 Alpha virt. eigenvalues -- 1.84307 1.86740 1.87282 1.88377 1.89865 Alpha virt. eigenvalues -- 1.91679 1.93572 1.98028 1.99861 2.02095 Alpha virt. eigenvalues -- 2.02908 2.07615 2.09205 2.12021 2.14082 Alpha virt. eigenvalues -- 2.16164 2.18113 2.19688 2.21550 2.22845 Alpha virt. eigenvalues -- 2.23697 2.25739 2.27166 2.28575 2.30667 Alpha virt. eigenvalues -- 2.32559 2.33678 2.35018 2.37578 2.38624 Alpha virt. eigenvalues -- 2.39630 2.42700 2.43714 2.46520 2.47312 Alpha virt. eigenvalues -- 2.51852 2.56404 2.57165 2.60883 2.64495 Alpha virt. eigenvalues -- 2.70425 2.73790 2.75548 2.76782 2.78145 Alpha virt. eigenvalues -- 2.80004 2.80971 2.81555 2.83517 2.84858 Alpha virt. eigenvalues -- 2.87146 2.90145 2.91201 2.98207 3.03659 Alpha virt. eigenvalues -- 3.12087 3.20659 3.21859 3.23816 3.26738 Alpha virt. eigenvalues -- 3.27631 3.28643 3.29528 3.32937 3.35918 Alpha virt. eigenvalues -- 3.40542 3.41889 3.44011 3.44734 3.47457 Alpha virt. eigenvalues -- 3.49579 3.51041 3.52602 3.54710 3.55485 Alpha virt. eigenvalues -- 3.55960 3.58740 3.60672 3.60835 3.63508 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 4.23805 Alpha virt. eigenvalues -- 4.27821 4.31115 4.39988 4.41866 4.42211 Alpha virt. eigenvalues -- 4.46387 5.97223 6.40384 6.43806 6.49430 Alpha virt. eigenvalues -- 9.10147 9.10291 9.23262 9.27067 9.46466 Alpha virt. eigenvalues -- 11.54697 11.66556 11.74056 23.85195 23.89600 Alpha virt. eigenvalues -- 23.96650 23.99407 24.01488 24.04320 66.89337 Alpha virt. eigenvalues -- 141.47451 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.761784 0.238955 0.014416 -0.053734 0.041273 -0.024270 2 Si 0.238955 11.530341 0.297898 -0.063440 -0.042857 0.001794 3 C 0.014416 0.297898 5.730298 0.092306 -0.067493 0.012095 4 C -0.053734 -0.063440 0.092306 5.301372 0.125680 -0.032504 5 C 0.041273 -0.042857 -0.067493 0.125680 5.383891 0.399143 6 H -0.024270 0.001794 0.012095 -0.032504 0.399143 0.608625 7 H -0.081912 0.018593 -0.009634 -0.049497 0.463805 -0.040304 8 H -0.007998 0.014279 -0.070104 0.453211 -0.054490 -0.008665 9 H 0.018713 0.003717 -0.019030 0.396464 -0.042474 -0.000679 10 H -0.015188 -0.006603 0.400956 -0.056508 0.020168 -0.000145 11 H 0.000886 -0.034286 0.383715 -0.018345 0.013719 -0.000185 12 F 0.049391 0.290313 0.017358 -0.008179 -0.025469 -0.000070 13 C -0.030175 0.267841 -0.077648 0.071102 -0.016861 -0.001012 14 C 0.043023 -0.112633 -0.003604 0.004090 -0.016833 -0.000149 15 H -0.001462 -0.002796 -0.000612 -0.000463 -0.000472 0.000001 16 H 0.000503 0.007014 0.000724 0.000307 -0.000075 -0.000000 17 H -0.005019 0.000092 -0.002014 -0.000488 0.001983 0.000007 18 H -0.000491 -0.031522 -0.010974 0.001056 0.001530 0.000008 19 H -0.000877 0.001280 0.007538 -0.006357 -0.001800 0.000031 20 H 0.396488 -0.029369 -0.001308 0.014220 -0.015722 -0.001325 21 H 0.374112 -0.010450 -0.014254 0.013297 -0.035602 -0.012444 7 8 9 10 11 12 1 C -0.081912 -0.007998 0.018713 -0.015188 0.000886 0.049391 2 Si 0.018593 0.014279 0.003717 -0.006603 -0.034286 0.290313 3 C -0.009634 -0.070104 -0.019030 0.400956 0.383715 0.017358 4 C -0.049497 0.453211 0.396464 -0.056508 -0.018345 -0.008179 5 C 0.463805 -0.054490 -0.042474 0.020168 0.013719 -0.025469 6 H -0.040304 -0.008665 -0.000679 -0.000145 -0.000185 -0.000070 7 H 0.588067 0.007919 -0.007741 0.000806 -0.000248 -0.000653 8 H 0.007919 0.604685 -0.040329 0.007659 -0.010914 -0.000154 9 H -0.007741 -0.040329 0.604884 -0.011607 -0.000672 -0.000046 10 H 0.000806 0.007659 -0.011607 0.563167 -0.030113 -0.001539 11 H -0.000248 -0.010914 -0.000672 -0.030113 0.575290 0.000671 12 F -0.000653 -0.000154 -0.000046 -0.001539 0.000671 9.253161 13 C 0.000835 -0.001164 -0.001456 -0.001266 0.001479 -0.023547 14 C -0.000696 -0.000122 0.000351 -0.001721 0.002826 -0.020225 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 -0.003733 19 H 0.000001 0.000172 0.000022 0.000038 0.000434 0.002375 20 H -0.008529 -0.000142 -0.000178 0.000021 0.000008 -0.002600 21 H 0.007559 0.001006 -0.000132 -0.000137 -0.000176 0.000630 13 14 15 16 17 18 1 C -0.030175 0.043023 -0.001462 0.000503 -0.005019 -0.000491 2 Si 0.267841 -0.112633 -0.002796 0.007014 0.000092 -0.031522 3 C -0.077648 -0.003604 -0.000612 0.000724 -0.002014 -0.010974 4 C 0.071102 0.004090 -0.000463 0.000307 -0.000488 0.001056 5 C -0.016861 -0.016833 -0.000472 -0.000075 0.001983 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 -0.001164 -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 -0.001266 -0.001721 0.000006 0.000004 0.000001 0.000029 11 H 0.001479 0.002826 0.000005 -0.000015 0.000015 0.001412 12 F -0.023547 -0.020225 0.003315 -0.000235 -0.000511 -0.003733 13 C 5.539087 0.071703 -0.069657 -0.028492 -0.046065 0.413262 14 C 0.071703 5.340378 0.445084 0.396200 0.415768 -0.026634 15 H -0.069657 0.445084 0.548159 -0.031170 -0.031764 -0.005123 16 H -0.028492 0.396200 -0.031170 0.586819 -0.032773 -0.007435 17 H -0.046065 0.415768 -0.031764 -0.032773 0.577342 0.007522 18 H 0.413262 -0.026634 -0.005123 -0.007435 0.007522 0.572327 19 H 0.377829 -0.039642 0.007456 -0.007820 -0.005913 -0.035219 20 H -0.004169 0.001974 0.000073 0.000009 -0.000205 -0.000101 21 H 0.009788 -0.002916 0.000087 -0.000100 0.000596 -0.000046 19 20 21 1 C -0.000877 0.396488 0.374112 2 Si 0.001280 -0.029369 -0.010450 3 C 0.007538 -0.001308 -0.014254 4 C -0.006357 0.014220 0.013297 5 C -0.001800 -0.015722 -0.035602 6 H 0.000031 -0.001325 -0.012444 7 H 0.000001 -0.008529 0.007559 8 H 0.000172 -0.000142 0.001006 9 H 0.000022 -0.000178 -0.000132 10 H 0.000038 0.000021 -0.000137 11 H 0.000434 0.000008 -0.000176 12 F 0.002375 -0.002600 0.000630 13 C 0.377829 -0.004169 0.009788 14 C -0.039642 0.001974 -0.002916 15 H 0.007456 0.000073 0.000087 16 H -0.007820 0.000009 -0.000100 17 H -0.005913 -0.000205 0.000596 18 H -0.035219 -0.000101 -0.000046 19 H 0.579725 0.000101 -0.000067 20 H 0.000101 0.561246 -0.031861 21 H -0.000067 -0.031861 0.578187 Mulliken charges: 1 1 C -0.718416 2 Si 1.661838 3 C -0.680628 4 C -0.183591 5 C -0.131044 6 H 0.100046 7 H 0.111616 8 H 0.105080 9 H 0.100194 10 H 0.131971 11 H 0.114494 12 F -0.530252 13 C -0.451415 14 C -0.496223 15 H 0.139326 16 H 0.116536 17 H 0.121410 18 H 0.124070 19 H 0.120694 20 H 0.121371 21 H 0.122924 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.474122 2 Si 1.661838 3 C -0.434163 4 C 0.021684 5 C 0.080618 12 F -0.530252 13 C -0.206651 14 C -0.118951 APT charges: 1 1 C -0.294018 2 Si 1.580805 3 C -0.290837 4 C 0.115269 5 C 0.120522 6 H -0.059669 7 H -0.039933 8 H -0.044837 9 H -0.054500 10 H -0.019829 11 H -0.002977 12 F -0.695671 13 C -0.276668 14 C 0.091268 15 H -0.007649 16 H -0.046644 17 H -0.015211 18 H -0.026168 19 H -0.013920 20 H -0.008726 21 H -0.010608 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313353 2 Si 1.580805 3 C -0.313642 4 C 0.015932 5 C 0.020920 12 F -0.695671 13 C -0.316756 14 C 0.021765 Electronic spatial extent (au): = 1312.6199 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3860 Y= 0.5016 Z= -1.7659 Tot= 1.8759 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2888 YY= -57.9099 ZZ= -60.6557 XY= 0.3497 XZ= -1.9444 YZ= 1.3277 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3293 YY= 0.7082 ZZ= -2.0375 XY= 0.3497 XZ= -1.9444 YZ= 1.3277 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1536 YYY= -6.4648 ZZZ= 4.9968 XYY= 2.0986 XXY= -3.2840 XXZ= 4.4370 XZZ= -1.2420 YZZ= 2.0539 YYZ= 3.0991 XYZ= 2.3842 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.3268 YYYY= -363.3782 ZZZZ= -289.0012 XXXY= -7.2828 XXXZ= 3.9243 YYYX= -6.4213 YYYZ= -8.9539 ZZZX= 2.2945 ZZZY= -3.1713 XXYY= -256.1828 XXZZ= -242.0890 YYZZ= -107.1656 XXYZ= -5.0547 YYXZ= 1.6743 ZZXY= 1.3755 N-N= 4.849703480767D+02 E-N=-2.446291131548D+03 KE= 6.240426848958D+02 Exact polarizability: 108.042 0.780 88.504 -0.638 2.817 80.902 Approx polarizability: 132.800 -0.441 124.769 -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 0.000697000 0.000160820 -0.000015498 2 14 -0.000034357 0.000172512 -0.000011952 3 6 0.000575810 -0.000549556 0.000157638 4 6 -0.000309711 0.001064597 0.000306607 5 6 -0.000671583 -0.000805272 -0.000436447 6 1 -0.000092514 -0.000117964 -0.000095962 7 1 -0.000102779 -0.000072593 -0.000054250 8 1 -0.000083551 0.000149449 0.000037770 9 1 -0.000050302 0.000149742 0.000074082 10 1 0.000017312 -0.000020695 0.000019977 11 1 0.000036304 -0.000057737 0.000019246 12 9 -0.000008500 -0.000028466 0.000021422 13 6 -0.000441434 -0.000463484 -0.000265196 14 6 0.000112924 0.000394934 0.000390707 15 1 0.000113269 0.000033563 -0.000000744 16 1 -0.000069801 -0.000085477 -0.000058449 17 1 0.000116594 0.000064087 -0.000009955 18 1 0.000053714 -0.000004803 -0.000041799 19 1 0.000038312 -0.000004814 -0.000034224 20 1 0.000032688 0.000018646 0.000001765 21 1 0.000070605 0.000002511 -0.000004736 ------------------------------------------------------------------- Cartesian Forces: Max 0.001064597 RMS 0.000275920 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 484.9070378193 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-77271/392/Gau-380464.chk" B after Tr= 0.000014 0.000007 -0.000026 Rot= 1.000000 0.000002 -0.000005 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 0.51460611D+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= 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 -- -66.10925 -24.64782 -10.17197 -10.17101 -10.16604 Alpha occ. eigenvalues -- -10.16085 -10.15292 -10.15266 -5.27927 -3.64006 Alpha occ. eigenvalues -- -3.63657 -3.63585 -1.16472 -0.80772 -0.76023 Alpha occ. eigenvalues -- -0.71164 -0.65239 -0.62033 -0.57004 -0.51455 Alpha occ. eigenvalues -- -0.47202 -0.46750 -0.44915 -0.44083 -0.43041 Alpha occ. eigenvalues -- -0.41321 -0.40897 -0.39067 -0.37110 -0.36567 Alpha occ. eigenvalues -- -0.35571 -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 0.11571 Alpha virt. eigenvalues -- 0.11920 0.12471 0.12821 0.13476 0.14438 Alpha virt. eigenvalues -- 0.14672 0.15238 0.15685 0.16231 0.16393 Alpha virt. eigenvalues -- 0.17197 0.18170 0.20078 0.20529 0.20799 Alpha virt. eigenvalues -- 0.21162 0.22852 0.22944 0.24342 0.24937 Alpha virt. eigenvalues -- 0.25708 0.26268 0.26753 0.28051 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 0.37655 Alpha virt. eigenvalues -- 0.39799 0.41178 0.42059 0.42239 0.43482 Alpha virt. eigenvalues -- 0.44426 0.46181 0.46706 0.47206 0.48894 Alpha virt. eigenvalues -- 0.51197 0.51348 0.52126 0.54719 0.55208 Alpha virt. eigenvalues -- 0.55730 0.57291 0.58144 0.60230 0.60987 Alpha virt. eigenvalues -- 0.62155 0.62990 0.63678 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 0.74236 0.75120 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 0.94049 0.95537 0.97469 0.98419 Alpha virt. eigenvalues -- 1.04015 1.05340 1.06670 1.08539 1.09029 Alpha virt. eigenvalues -- 1.13101 1.14728 1.15502 1.18234 1.18937 Alpha virt. eigenvalues -- 1.23316 1.23893 1.25453 1.27043 1.28453 Alpha virt. eigenvalues -- 1.29365 1.31077 1.32933 1.35474 1.36862 Alpha virt. eigenvalues -- 1.38147 1.38564 1.39955 1.43553 1.44080 Alpha virt. eigenvalues -- 1.46129 1.47679 1.48681 1.51030 1.52509 Alpha virt. eigenvalues -- 1.57116 1.65108 1.68278 1.69473 1.72972 Alpha virt. eigenvalues -- 1.73773 1.77922 1.79993 1.80544 1.82444 Alpha virt. eigenvalues -- 1.84275 1.86643 1.87268 1.88367 1.89887 Alpha virt. eigenvalues -- 1.91684 1.93553 1.98020 1.99906 2.02040 Alpha virt. eigenvalues -- 2.02909 2.07591 2.09209 2.11983 2.14082 Alpha virt. eigenvalues -- 2.16133 2.18094 2.19679 2.21548 2.22860 Alpha virt. eigenvalues -- 2.23689 2.25764 2.27128 2.28582 2.30719 Alpha virt. eigenvalues -- 2.32602 2.33611 2.35000 2.37582 2.38644 Alpha virt. eigenvalues -- 2.39576 2.42690 2.43685 2.46492 2.47286 Alpha virt. eigenvalues -- 2.51769 2.56422 2.57225 2.60915 2.64443 Alpha virt. eigenvalues -- 2.70403 2.73799 2.75542 2.76771 2.78069 Alpha virt. eigenvalues -- 2.80019 2.80924 2.81529 2.83449 2.84806 Alpha virt. eigenvalues -- 2.87081 2.90096 2.91220 2.98243 3.03541 Alpha virt. eigenvalues -- 3.11972 3.20626 3.21756 3.23597 3.26823 Alpha virt. eigenvalues -- 3.27642 3.28691 3.29395 3.32893 3.36028 Alpha virt. eigenvalues -- 3.40642 3.41879 3.44020 3.44736 3.47363 Alpha virt. eigenvalues -- 3.49546 3.51114 3.52602 3.54728 3.55475 Alpha virt. eigenvalues -- 3.55874 3.58808 3.60687 3.60873 3.63703 Alpha virt. eigenvalues -- 3.65452 3.65887 3.69878 3.72897 3.73946 Alpha virt. eigenvalues -- 3.80096 3.81743 3.85850 3.90871 3.93684 Alpha virt. eigenvalues -- 4.18906 4.19708 4.21131 4.23232 4.23788 Alpha virt. eigenvalues -- 4.27790 4.31072 4.39352 4.41349 4.42199 Alpha virt. eigenvalues -- 4.46405 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 11.66564 11.74024 23.85172 23.89467 Alpha virt. eigenvalues -- 23.96402 23.99552 24.01458 24.04329 66.89352 Alpha virt. eigenvalues -- 141.47470 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.760482 0.238513 0.013916 -0.053697 0.043205 -0.024122 2 Si 0.238513 11.528221 0.297541 -0.063096 -0.042786 0.001682 3 C 0.013916 0.297541 5.728919 0.093284 -0.066476 0.012223 4 C -0.053697 -0.063096 0.093284 5.300837 0.125005 -0.032727 5 C 0.043205 -0.042786 -0.066476 0.125005 5.382450 0.399153 6 H -0.024122 0.001682 0.012223 -0.032727 0.399153 0.608657 7 H -0.081595 0.018652 -0.009998 -0.049578 0.463934 -0.040314 8 H -0.008475 0.014342 -0.069947 0.453587 -0.054606 -0.008874 9 H 0.018838 0.003618 -0.018731 0.396361 -0.042769 -0.000719 10 H -0.015300 -0.006578 0.400663 -0.056060 0.020251 -0.000149 11 H 0.001023 -0.034142 0.383675 -0.018154 0.013484 -0.000186 12 F 0.049097 0.290622 0.017251 -0.008198 -0.025273 -0.000069 13 C -0.029935 0.268138 -0.077159 0.070944 -0.017391 -0.000984 14 C 0.043039 -0.112858 -0.003857 0.004159 -0.016717 -0.000155 15 H -0.001430 -0.002907 -0.000630 -0.000452 -0.000463 0.000001 16 H 0.000496 0.007115 0.000734 0.000307 -0.000078 -0.000000 17 H -0.005024 0.000134 -0.001989 -0.000491 0.001942 0.000007 18 H -0.000502 -0.031336 -0.010868 0.001011 0.001526 0.000008 19 H -0.000919 0.001398 0.007456 -0.006309 -0.001738 0.000031 20 H 0.396429 -0.029224 -0.001260 0.014083 -0.015604 -0.001312 21 H 0.373887 -0.010546 -0.014332 0.013457 -0.035295 -0.012293 7 8 9 10 11 12 1 C -0.081595 -0.008475 0.018838 -0.015300 0.001023 0.049097 2 Si 0.018652 0.014342 0.003618 -0.006578 -0.034142 0.290622 3 C -0.009998 -0.069947 -0.018731 0.400663 0.383675 0.017251 4 C -0.049578 0.453587 0.396361 -0.056060 -0.018154 -0.008198 5 C 0.463934 -0.054606 -0.042769 0.020251 0.013484 -0.025273 6 H -0.040314 -0.008874 -0.000719 -0.000149 -0.000186 -0.000069 7 H 0.587962 0.008014 -0.007927 0.000821 -0.000243 -0.000650 8 H 0.008014 0.604559 -0.040334 0.007569 -0.010698 -0.000154 9 H -0.007927 -0.040334 0.605016 -0.011473 -0.000666 -0.000045 10 H 0.000821 0.007569 -0.011473 0.562920 -0.030065 -0.001555 11 H -0.000243 -0.010698 -0.000666 -0.030065 0.574953 0.000668 12 F -0.000650 -0.000154 -0.000045 -0.001555 0.000668 9.253244 13 C 0.000844 -0.001092 -0.001450 -0.001252 0.001456 -0.023458 14 C -0.000689 -0.000121 0.000345 -0.001708 0.002821 -0.020149 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003279 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 -0.000505 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 -0.008372 -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 -0.029935 0.043039 -0.001430 0.000496 -0.005024 -0.000502 2 Si 0.268138 -0.112858 -0.002907 0.007115 0.000134 -0.031336 3 C -0.077159 -0.003857 -0.000630 0.000734 -0.001989 -0.010868 4 C 0.070944 0.004159 -0.000452 0.000307 -0.000491 0.001011 5 C -0.017391 -0.016717 -0.000463 -0.000078 0.001942 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 -0.001092 -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 0.001456 0.002821 0.000005 -0.000015 0.000015 0.001405 12 F -0.023458 -0.020149 0.003279 -0.000233 -0.000505 -0.003713 13 C 5.536736 0.073868 -0.068997 -0.029053 -0.045517 0.413548 14 C 0.073868 5.338476 0.444837 0.396355 0.415511 -0.026900 15 H -0.068997 0.444837 0.547788 -0.031140 -0.031758 -0.005067 16 H -0.029053 0.396355 -0.031140 0.586985 -0.032730 -0.007442 17 H -0.045517 0.415511 -0.031758 -0.032730 0.576940 0.007455 18 H 0.413548 -0.026900 -0.005067 -0.007442 0.007455 0.572171 19 H 0.377969 -0.039623 0.007391 -0.007829 -0.005854 -0.035208 20 H -0.004178 0.001969 0.000072 0.000009 -0.000201 -0.000100 21 H 0.009856 -0.002913 0.000086 -0.000100 0.000591 -0.000047 19 20 21 1 C -0.000919 0.396429 0.373887 2 Si 0.001398 -0.029224 -0.010546 3 C 0.007456 -0.001260 -0.014332 4 C -0.006309 0.014083 0.013457 5 C -0.001738 -0.015604 -0.035295 6 H 0.000031 -0.001312 -0.012293 7 H 0.000000 -0.008372 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 0.377969 -0.004178 0.009856 14 C -0.039623 0.001969 -0.002913 15 H 0.007391 0.000072 0.000086 16 H -0.007829 0.000009 -0.000100 17 H -0.005854 -0.000201 0.000591 18 H -0.035208 -0.000100 -0.000047 19 H 0.579529 0.000100 -0.000066 20 H 0.000100 0.560868 -0.031769 21 H -0.000066 -0.031769 0.577778 Mulliken charges: 1 1 C -0.717927 2 Si 1.663498 3 C -0.680414 4 C -0.184272 5 C -0.131753 6 H 0.100142 7 H 0.111660 8 H 0.105113 9 H 0.100231 10 H 0.131954 11 H 0.114405 12 F -0.530547 13 C -0.452894 14 C -0.495691 15 H 0.139372 16 H 0.116619 17 H 0.121457 18 H 0.123972 19 H 0.120654 20 H 0.121382 21 H 0.123039 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473506 2 Si 1.663498 3 C -0.434055 4 C 0.021071 5 C 0.080049 12 F -0.530547 13 C -0.208268 14 C -0.118243 APT charges: 1 1 C -0.294329 2 Si 1.581511 3 C -0.291536 4 C 0.115263 5 C 0.120411 6 H -0.059557 7 H -0.039921 8 H -0.044869 9 H -0.054466 10 H -0.019723 11 H -0.002854 12 F -0.695628 13 C -0.276955 14 C 0.091006 15 H -0.007626 16 H -0.046860 17 H -0.015131 18 H -0.025967 19 H -0.013755 20 H -0.008598 21 H -0.010416 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313343 2 Si 1.581511 3 C -0.314114 4 C 0.015929 5 C 0.020933 12 F -0.695628 13 C -0.316677 14 C 0.021390 Electronic spatial extent (au): = 1312.8862 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3895 Y= 0.5070 Z= -1.7679 Tot= 1.8799 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2593 YY= -57.9153 ZZ= -60.6571 XY= 0.3402 XZ= -1.9471 YZ= 1.3212 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3513 YY= 0.6953 ZZ= -2.0466 XY= 0.3402 XZ= -1.9471 YZ= 1.3212 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0242 YYY= -6.4701 ZZZ= 4.9889 XYY= 2.1420 XXY= -3.2569 XXZ= 4.4476 XZZ= -1.2272 YZZ= 2.0616 YYZ= 3.0918 XYZ= 2.4265 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.5281 YYYY= -363.4005 ZZZZ= -288.9530 XXXY= -7.5124 XXXZ= 4.0075 YYYX= -6.3278 YYYZ= -8.8800 ZZZX= 2.2443 ZZZY= -3.1173 XXYY= -256.2986 XXZZ= -242.1055 YYZZ= -107.1458 XXYZ= -5.0597 YYXZ= 1.6668 ZZXY= 1.3408 N-N= 4.849070378193D+02 E-N=-2.446162254108D+03 KE= 6.240362486068D+02 Exact polarizability: 108.110 0.778 88.516 -0.628 2.795 80.898 Approx polarizability: 132.896 -0.450 124.785 -0.201 0.443 122.093 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 -0.000690845 -0.000160302 0.000015523 2 14 0.000034973 -0.000172975 0.000011640 3 6 -0.000570159 0.000544763 -0.000157002 4 6 0.000304043 -0.001068749 -0.000316295 5 6 0.000664558 0.000812029 0.000444401 6 1 0.000092126 0.000116753 0.000097191 7 1 0.000102461 0.000070928 0.000053774 8 1 0.000083741 -0.000149123 -0.000038662 9 1 0.000050259 -0.000151170 -0.000075708 10 1 -0.000016682 0.000019435 -0.000021061 11 1 -0.000034976 0.000057602 -0.000020602 12 9 0.000008439 0.000027584 -0.000021793 13 6 0.000437795 0.000460699 0.000263491 14 6 -0.000108803 -0.000390253 -0.000388371 15 1 -0.000113464 -0.000032628 0.000000669 16 1 0.000068247 0.000087678 0.000060478 17 1 -0.000116341 -0.000064018 0.000011165 18 1 -0.000053301 0.000006920 0.000041385 19 1 -0.000037753 0.000006297 0.000034511 20 1 -0.000033260 -0.000019238 -0.000000223 21 1 -0.000071058 -0.000002232 0.000005486 ------------------------------------------------------------------- Cartesian Forces: Max 0.001068749 RMS 0.000275544 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 484.9655421862 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-77271/392/Gau-380464.chk" B after Tr= -0.000089 0.000007 0.000036 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) = -626.034850291 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 0.51604355D+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 1.15D-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= 2.40D-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= 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 -- -66.10932 -24.64788 -10.17203 -10.17102 -10.16581 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 -- -0.71187 -0.65228 -0.62019 -0.57009 -0.51459 Alpha occ. eigenvalues -- -0.47209 -0.46756 -0.44933 -0.44098 -0.43053 Alpha occ. eigenvalues -- -0.41329 -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 0.24357 0.24955 Alpha virt. eigenvalues -- 0.25710 0.26261 0.26763 0.28061 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 0.52120 0.54721 0.55205 Alpha virt. eigenvalues -- 0.55707 0.57318 0.58157 0.60229 0.60996 Alpha virt. eigenvalues -- 0.62157 0.63013 0.63680 0.63865 0.65068 Alpha virt. eigenvalues -- 0.66351 0.67079 0.67326 0.70545 0.70845 Alpha virt. eigenvalues -- 0.71910 0.72301 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 0.94131 0.95540 0.97468 0.98372 Alpha virt. eigenvalues -- 1.04008 1.05330 1.06634 1.08550 1.09050 Alpha virt. eigenvalues -- 1.13147 1.14682 1.15524 1.18224 1.18970 Alpha virt. eigenvalues -- 1.23317 1.23907 1.25462 1.27095 1.28450 Alpha virt. eigenvalues -- 1.29356 1.31071 1.32943 1.35485 1.36877 Alpha virt. eigenvalues -- 1.38153 1.38569 1.39952 1.43562 1.44084 Alpha virt. eigenvalues -- 1.46136 1.47699 1.48685 1.51044 1.52513 Alpha virt. eigenvalues -- 1.57116 1.65109 1.68273 1.69487 1.72944 Alpha virt. eigenvalues -- 1.73797 1.77977 1.80071 1.80518 1.82424 Alpha virt. eigenvalues -- 1.84294 1.86683 1.87253 1.88378 1.89891 Alpha virt. eigenvalues -- 1.91672 1.93566 1.98064 1.99838 2.02034 Alpha virt. eigenvalues -- 2.02902 2.07617 2.09210 2.12021 2.14085 Alpha virt. eigenvalues -- 2.16180 2.18134 2.19699 2.21539 2.22848 Alpha virt. eigenvalues -- 2.23675 2.25734 2.27133 2.28575 2.30700 Alpha virt. eigenvalues -- 2.32566 2.33702 2.34999 2.37583 2.38639 Alpha virt. eigenvalues -- 2.39598 2.42683 2.43728 2.46498 2.47326 Alpha virt. eigenvalues -- 2.51780 2.56416 2.57215 2.60880 2.64530 Alpha virt. eigenvalues -- 2.70443 2.73799 2.75519 2.76774 2.78102 Alpha virt. eigenvalues -- 2.80026 2.80988 2.81534 2.83523 2.84813 Alpha virt. eigenvalues -- 2.87109 2.90117 2.91221 2.98235 3.03557 Alpha virt. eigenvalues -- 3.12148 3.20681 3.21778 3.23917 3.26790 Alpha virt. eigenvalues -- 3.27700 3.28561 3.29449 3.32861 3.35973 Alpha virt. eigenvalues -- 3.40529 3.41889 3.44006 3.44726 3.47445 Alpha virt. eigenvalues -- 3.49539 3.51058 3.52619 3.54742 3.55454 Alpha virt. eigenvalues -- 3.55913 3.58791 3.60678 3.60855 3.63641 Alpha virt. eigenvalues -- 3.65396 3.65860 3.69884 3.72934 3.73952 Alpha virt. eigenvalues -- 3.80067 3.81740 3.85870 3.90896 3.93735 Alpha virt. eigenvalues -- 4.18904 4.19708 4.21154 4.23252 4.23811 Alpha virt. eigenvalues -- 4.27798 4.31087 4.39655 4.41979 4.42228 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 23.89645 Alpha virt. eigenvalues -- 23.96468 23.99516 24.01493 24.04325 66.89344 Alpha virt. eigenvalues -- 141.47461 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.759608 0.239061 0.014363 -0.053868 0.042967 -0.024166 2 Si 0.239061 11.529471 0.297728 -0.063093 -0.043002 0.001730 3 C 0.014363 0.297728 5.729210 0.093222 -0.067174 0.012178 4 C -0.053868 -0.063093 0.093222 5.300400 0.125605 -0.032655 5 C 0.042967 -0.043002 -0.067174 0.125605 5.382642 0.399100 6 H -0.024166 0.001730 0.012178 -0.032655 0.399100 0.608703 7 H -0.081525 0.018612 -0.009912 -0.049528 0.463827 -0.040298 8 H -0.008331 0.014287 -0.069933 0.453456 -0.054520 -0.008824 9 H 0.018805 0.003642 -0.018749 0.396317 -0.042688 -0.000708 10 H -0.015299 -0.006600 0.400721 -0.056139 0.020278 -0.000148 11 H 0.000965 -0.034225 0.383611 -0.018109 0.013534 -0.000186 12 F 0.049303 0.290370 0.017248 -0.008175 -0.025356 -0.000069 13 C -0.029859 0.268457 -0.077408 0.071034 -0.017269 -0.000989 14 C 0.042723 -0.112705 -0.003502 0.004054 -0.016772 -0.000153 15 H -0.001470 -0.002759 -0.000609 -0.000463 -0.000467 0.000001 16 H 0.000496 0.006977 0.000718 0.000309 -0.000073 -0.000000 17 H -0.004965 0.000046 -0.002011 -0.000498 0.001983 0.000007 18 H -0.000450 -0.031688 -0.010919 0.001025 0.001540 0.000008 19 H -0.000942 0.001285 0.007492 -0.006329 -0.001767 0.000031 20 H 0.396353 -0.029268 -0.001281 0.014124 -0.015508 -0.001315 21 H 0.374194 -0.010533 -0.014272 0.013301 -0.035351 -0.012353 7 8 9 10 11 12 1 C -0.081525 -0.008331 0.018805 -0.015299 0.000965 0.049303 2 Si 0.018612 0.014287 0.003642 -0.006600 -0.034225 0.290370 3 C -0.009912 -0.069933 -0.018749 0.400721 0.383611 0.017248 4 C -0.049528 0.453456 0.396317 -0.056139 -0.018109 -0.008175 5 C 0.463827 -0.054520 -0.042688 0.020278 0.013534 -0.025356 6 H -0.040298 -0.008824 -0.000708 -0.000148 -0.000186 -0.000069 7 H 0.587928 0.007985 -0.007893 0.000815 -0.000245 -0.000650 8 H 0.007985 0.604516 -0.040321 0.007583 -0.010767 -0.000154 9 H -0.007893 -0.040321 0.604942 -0.011491 -0.000667 -0.000045 10 H 0.000815 0.007583 -0.011491 0.562817 -0.030048 -0.001542 11 H -0.000245 -0.010767 -0.000667 -0.030048 0.574956 0.000670 12 F -0.000650 -0.000154 -0.000045 -0.001542 0.000670 9.253307 13 C 0.000840 -0.001113 -0.001454 -0.001246 0.001440 -0.023479 14 C -0.000694 -0.000124 0.000350 -0.001734 0.002837 -0.020292 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 0.001417 -0.003745 19 H 0.000001 0.000170 0.000022 0.000037 0.000437 0.002379 20 H -0.008391 -0.000138 -0.000178 0.000020 0.000006 -0.002608 21 H 0.007481 0.001016 -0.000135 -0.000135 -0.000176 0.000626 13 14 15 16 17 18 1 C -0.029859 0.042723 -0.001470 0.000496 -0.004965 -0.000450 2 Si 0.268457 -0.112705 -0.002759 0.006977 0.000046 -0.031688 3 C -0.077408 -0.003502 -0.000609 0.000718 -0.002011 -0.010919 4 C 0.071034 0.004054 -0.000463 0.000309 -0.000498 0.001025 5 C -0.017269 -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 0.000840 -0.000694 0.000003 -0.000000 0.000006 0.000003 8 H -0.001113 -0.000124 0.000003 -0.000001 0.000010 0.000057 9 H -0.001454 0.000350 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001246 -0.001734 0.000006 0.000004 0.000001 0.000028 11 H 0.001440 0.002837 0.000005 -0.000015 0.000015 0.001417 12 F -0.023479 -0.020292 0.003328 -0.000235 -0.000514 -0.003745 13 C 5.539031 0.071311 -0.069937 -0.028242 -0.046366 0.413110 14 C 0.071311 5.340880 0.445196 0.396133 0.415922 -0.026499 15 H -0.069937 0.445196 0.548348 -0.031185 -0.031780 -0.005148 16 H -0.028242 0.396133 -0.031185 0.586771 -0.032799 -0.007430 17 H -0.046366 0.415922 -0.031780 -0.032799 0.577592 0.007554 18 H 0.413110 -0.026499 -0.005148 -0.007430 0.007554 0.572481 19 H 0.377833 -0.039692 0.007485 -0.007815 -0.005941 -0.035241 20 H -0.004153 0.001959 0.000073 0.000009 -0.000209 -0.000101 21 H 0.009744 -0.002891 0.000087 -0.000100 0.000597 -0.000045 19 20 21 1 C -0.000942 0.396353 0.374194 2 Si 0.001285 -0.029268 -0.010533 3 C 0.007492 -0.001281 -0.014272 4 C -0.006329 0.014124 0.013301 5 C -0.001767 -0.015508 -0.035351 6 H 0.000031 -0.001315 -0.012353 7 H 0.000001 -0.008391 0.007481 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 0.377833 -0.004153 0.009744 14 C -0.039692 0.001959 -0.002891 15 H 0.007485 0.000073 0.000087 16 H -0.007815 0.000009 -0.000100 17 H -0.005941 -0.000209 0.000597 18 H -0.035241 -0.000101 -0.000045 19 H 0.579861 0.000101 -0.000064 20 H 0.000101 0.560924 -0.031815 21 H -0.000064 -0.031815 0.577845 Mulliken charges: 1 1 C -0.717963 2 Si 1.662206 3 C -0.680721 4 C -0.183989 5 C -0.131527 6 H 0.100106 7 H 0.111635 8 H 0.105144 9 H 0.100253 10 H 0.132070 11 H 0.114545 12 F -0.530364 13 C -0.451283 14 C -0.496306 15 H 0.139281 16 H 0.116480 17 H 0.121350 18 H 0.124045 19 H 0.120659 20 H 0.121398 21 H 0.122982 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473584 2 Si 1.662206 3 C -0.434106 4 C 0.021408 5 C 0.080214 12 F -0.530364 13 C -0.206580 14 C -0.119195 APT charges: 1 1 C -0.294478 2 Si 1.580928 3 C -0.291167 4 C 0.115209 5 C 0.120436 6 H -0.059641 7 H -0.039908 8 H -0.044793 9 H -0.054410 10 H -0.019624 11 H -0.002849 12 F -0.695669 13 C -0.276480 14 C 0.091399 15 H -0.007695 16 H -0.046567 17 H -0.015281 18 H -0.026340 19 H -0.014049 20 H -0.008620 21 H -0.010401 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313499 2 Si 1.580928 3 C -0.313640 4 C 0.016006 5 C 0.020887 12 F -0.695669 13 C -0.316869 14 C 0.021856 Electronic spatial extent (au): = 1312.6484 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3964 Y= 0.5018 Z= -1.7661 Tot= 1.8783 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2756 YY= -57.9161 ZZ= -60.6612 XY= 0.3474 XZ= -1.9392 YZ= 1.3176 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3420 YY= 0.7016 ZZ= -2.0436 XY= 0.3474 XZ= -1.9392 YZ= 1.3176 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0438 YYY= -6.4897 ZZZ= 4.9994 XYY= 2.1126 XXY= -3.2561 XXZ= 4.4329 XZZ= -1.2540 YZZ= 2.0611 YYZ= 3.0948 XYZ= 2.4047 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.1572 YYYY= -363.3353 ZZZZ= -288.9377 XXXY= -7.3159 XXXZ= 3.8872 YYYX= -6.3561 YYYZ= -8.8779 ZZZX= 2.3188 ZZZY= -3.1016 XXYY= -256.3102 XXZZ= -242.1153 YYZZ= -107.1292 XXYZ= -5.1134 YYXZ= 1.6894 ZZXY= 1.3824 N-N= 4.849655421862D+02 E-N=-2.446280553936D+03 KE= 6.240414831768D+02 Exact polarizability: 108.082 0.768 88.496 -0.637 2.789 80.886 Approx polarizability: 132.874 -0.460 124.760 -0.212 0.426 122.079 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 -0.000435180 -0.000180710 0.000027433 2 14 0.000269944 0.000248590 0.000001684 3 6 -0.000193810 0.000179832 -0.000197326 4 6 0.000179826 -0.000571066 -0.000075981 5 6 0.000280201 0.000502418 0.000177287 6 1 0.000021673 0.000060153 0.000070696 7 1 0.000112366 0.000063906 0.000050621 8 1 0.000034652 -0.000031682 0.000000518 9 1 0.000033371 -0.000095111 -0.000051459 10 1 -0.000057908 0.000033439 -0.000019184 11 1 -0.000023487 -0.000006774 -0.000002214 12 9 -0.000029503 -0.000014715 0.000037391 13 6 -0.000777164 -0.000866994 -0.000499838 14 6 0.000172639 0.000729153 0.000734988 15 1 0.000211534 0.000058131 -0.000004088 16 1 -0.000139389 -0.000168394 -0.000111317 17 1 0.000219936 0.000118889 -0.000020743 18 1 0.000100461 -0.000010179 -0.000076178 19 1 0.000058424 -0.000011295 -0.000058900 20 1 -0.000084962 -0.000001695 0.000005740 21 1 0.000046374 -0.000035895 0.000010871 ------------------------------------------------------------------- Cartesian Forces: Max 0.000866994 RMS 0.000256857 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 484.9117300412 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-77271/392/Gau-380464.chk" B after Tr= 0.000089 -0.000007 -0.000036 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) = -626.034850310 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 0.51734354D+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 5.21D-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 -10.15275 -10.15245 -5.27929 -3.64008 Alpha occ. eigenvalues -- -3.63660 -3.63587 -1.16476 -0.80770 -0.76014 Alpha occ. eigenvalues -- -0.71219 -0.65192 -0.62034 -0.57004 -0.51461 Alpha occ. eigenvalues -- -0.47204 -0.46747 -0.44915 -0.44082 -0.43052 Alpha occ. eigenvalues -- -0.41331 -0.40900 -0.39050 -0.37097 -0.36570 Alpha occ. eigenvalues -- -0.35589 -0.35487 -0.34001 -0.33058 -0.28836 Alpha occ. eigenvalues -- -0.28363 Alpha virt. eigenvalues -- -0.00749 0.00508 0.01397 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 0.30923 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 0.46708 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 -- 0.62148 0.62981 0.63686 0.63856 0.65079 Alpha virt. eigenvalues -- 0.66337 0.67073 0.67315 0.70556 0.70851 Alpha virt. eigenvalues -- 0.71891 0.72293 0.73418 0.74239 0.75127 Alpha virt. eigenvalues -- 0.75446 0.76407 0.77439 0.80278 0.80926 Alpha virt. eigenvalues -- 0.83209 0.85825 0.86584 0.88235 0.89257 Alpha virt. eigenvalues -- 0.92236 0.94012 0.95529 0.97462 0.98476 Alpha virt. eigenvalues -- 1.04011 1.05349 1.06700 1.08577 1.09031 Alpha virt. eigenvalues -- 1.13101 1.14756 1.15530 1.18231 1.18929 Alpha virt. eigenvalues -- 1.23318 1.23876 1.25432 1.27027 1.28433 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 1.47670 1.48670 1.51026 1.52504 Alpha virt. eigenvalues -- 1.57133 1.65110 1.68311 1.69478 1.72982 Alpha virt. eigenvalues -- 1.73769 1.77923 1.79978 1.80562 1.82433 Alpha virt. eigenvalues -- 1.84288 1.86701 1.87300 1.88364 1.89861 Alpha virt. eigenvalues -- 1.91691 1.93560 1.97985 1.99931 2.02100 Alpha virt. eigenvalues -- 2.02915 2.07590 2.09204 2.11983 2.14079 Alpha virt. eigenvalues -- 2.16117 2.18074 2.19668 2.21558 2.22857 Alpha virt. eigenvalues -- 2.23711 2.25769 2.27161 2.28581 2.30685 Alpha virt. eigenvalues -- 2.32595 2.33587 2.35018 2.37576 2.38628 Alpha virt. eigenvalues -- 2.39607 2.42707 2.43669 2.46509 2.47274 Alpha virt. eigenvalues -- 2.51841 2.56411 2.57175 2.60917 2.64412 Alpha virt. eigenvalues -- 2.70386 2.73790 2.75572 2.76779 2.78113 Alpha virt. eigenvalues -- 2.79997 2.80907 2.81550 2.83439 2.84856 Alpha virt. eigenvalues -- 2.87117 2.90123 2.91200 2.98215 3.03643 Alpha virt. eigenvalues -- 3.11908 3.20608 3.21834 3.23497 3.26770 Alpha virt. eigenvalues -- 3.27572 3.28778 3.29470 3.32971 3.35971 Alpha virt. eigenvalues -- 3.40654 3.41877 3.44019 3.44748 3.47380 Alpha virt. eigenvalues -- 3.49592 3.51100 3.52584 3.54698 3.55504 Alpha virt. eigenvalues -- 3.55919 3.58761 3.60682 3.60851 3.63567 Alpha virt. eigenvalues -- 3.65299 3.65868 3.69955 3.72961 3.73961 Alpha virt. eigenvalues -- 3.80106 3.81725 3.85863 3.90957 3.93757 Alpha virt. eigenvalues -- 4.18900 4.19716 4.21134 4.23220 4.23780 Alpha virt. eigenvalues -- 4.27813 4.31101 4.39591 4.41382 4.42182 Alpha virt. eigenvalues -- 4.46375 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 23.85193 23.89422 Alpha virt. eigenvalues -- 23.96584 23.99442 24.01451 24.04325 66.89344 Alpha virt. eigenvalues -- 141.47460 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.762657 0.238402 0.013963 -0.053561 0.041520 -0.024227 2 Si 0.238402 11.529095 0.297709 -0.063441 -0.042642 0.001746 3 C 0.013963 0.297709 5.729987 0.092380 -0.066786 0.012139 4 C -0.053561 -0.063441 0.092380 5.301783 0.125089 -0.032574 5 C 0.041520 -0.042642 -0.066786 0.125089 5.383676 0.399197 6 H -0.024227 0.001746 0.012139 -0.032574 0.399197 0.608577 7 H -0.081980 0.018634 -0.009722 -0.049545 0.463910 -0.040319 8 H -0.008141 0.014333 -0.070117 0.453340 -0.054574 -0.008715 9 H 0.018744 0.003693 -0.019013 0.396510 -0.042554 -0.000690 10 H -0.015189 -0.006581 0.400899 -0.056430 0.020141 -0.000146 11 H 0.000944 -0.034202 0.383779 -0.018388 0.013667 -0.000185 12 F 0.049185 0.290564 0.017361 -0.008202 -0.025385 -0.000070 13 C -0.030252 0.267527 -0.077394 0.071009 -0.016982 -0.001006 14 C 0.043337 -0.112791 -0.003957 0.004195 -0.016777 -0.000150 15 H -0.001422 -0.002944 -0.000633 -0.000453 -0.000468 0.000001 16 H 0.000503 0.007152 0.000740 0.000305 -0.000080 -0.000000 17 H -0.005077 0.000179 -0.001992 -0.000480 0.001942 0.000007 18 H -0.000543 -0.031172 -0.010923 0.001042 0.001515 0.000008 19 H -0.000854 0.001393 0.007501 -0.006336 -0.001770 0.000031 20 H 0.396565 -0.029325 -0.001286 0.014179 -0.015818 -0.001322 21 H 0.373803 -0.010462 -0.014316 0.013454 -0.035545 -0.012383 7 8 9 10 11 12 1 C -0.081980 -0.008141 0.018744 -0.015189 0.000944 0.049185 2 Si 0.018634 0.014333 0.003693 -0.006581 -0.034202 0.290564 3 C -0.009722 -0.070117 -0.019013 0.400899 0.383779 0.017361 4 C -0.049545 0.453340 0.396510 -0.056430 -0.018388 -0.008202 5 C 0.463910 -0.054574 -0.042554 0.020141 0.013667 -0.025385 6 H -0.040319 -0.008715 -0.000690 -0.000146 -0.000185 -0.000070 7 H 0.588101 0.007948 -0.007775 0.000813 -0.000246 -0.000652 8 H 0.007948 0.604727 -0.040342 0.007644 -0.010844 -0.000154 9 H -0.007775 -0.040342 0.604958 -0.011589 -0.000671 -0.000046 10 H 0.000813 0.007644 -0.011589 0.563268 -0.030130 -0.001551 11 H -0.000246 -0.010844 -0.000671 -0.030130 0.575286 0.000669 12 F -0.000652 -0.000154 -0.000046 -0.001551 0.000669 9.253097 13 C 0.000839 -0.001143 -0.001452 -0.001272 0.001495 -0.023525 14 C -0.000691 -0.000119 0.000346 -0.001695 0.002810 -0.020081 15 H 0.000003 0.000003 0.000000 0.000006 0.000005 0.003267 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 -0.008510 -0.000141 -0.000178 0.000020 0.000007 -0.002592 21 H 0.007544 0.001009 -0.000133 -0.000137 -0.000177 0.000634 13 14 15 16 17 18 1 C -0.030252 0.043337 -0.001422 0.000503 -0.005077 -0.000543 2 Si 0.267527 -0.112791 -0.002944 0.007152 0.000179 -0.031172 3 C -0.077394 -0.003957 -0.000633 0.000740 -0.001992 -0.010923 4 C 0.071009 0.004195 -0.000453 0.000305 -0.000480 0.001042 5 C -0.016982 -0.016777 -0.000468 -0.000080 0.001942 0.001515 6 H -0.001006 -0.000150 0.000001 -0.000000 0.000007 0.000008 7 H 0.000839 -0.000691 0.000003 -0.000000 0.000006 0.000003 8 H -0.001143 -0.000119 0.000003 -0.000001 0.000010 0.000057 9 H -0.001452 0.000346 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001272 -0.001695 0.000006 0.000004 0.000001 0.000030 11 H 0.001495 0.002810 0.000005 -0.000015 0.000015 0.001400 12 F -0.023525 -0.020081 0.003267 -0.000234 -0.000502 -0.003700 13 C 5.536810 0.074243 -0.068718 -0.029303 -0.045220 0.413697 14 C 0.074243 5.338002 0.444723 0.396421 0.415358 -0.027031 15 H -0.068718 0.444723 0.547601 -0.031125 -0.031743 -0.005042 16 H -0.029303 0.396421 -0.031125 0.587033 -0.032703 -0.007446 17 H -0.045220 0.415358 -0.031743 -0.032703 0.576692 0.007423 18 H 0.413697 -0.027031 -0.005042 -0.007446 0.007423 0.572020 19 H 0.377965 -0.039573 0.007363 -0.007834 -0.005826 -0.035188 20 H -0.004194 0.001984 0.000072 0.000009 -0.000197 -0.000099 21 H 0.009899 -0.002937 0.000086 -0.000100 0.000590 -0.000047 19 20 21 1 C -0.000854 0.396565 0.373803 2 Si 0.001393 -0.029325 -0.010462 3 C 0.007501 -0.001286 -0.014316 4 C -0.006336 0.014179 0.013454 5 C -0.001770 -0.015818 -0.035545 6 H 0.000031 -0.001322 -0.012383 7 H 0.000000 -0.008510 0.007544 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 0.377965 -0.004194 0.009899 14 C -0.039573 0.001984 -0.002937 15 H 0.007363 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 0.579394 0.000100 -0.000069 20 H 0.000100 0.561188 -0.031815 21 H -0.000069 -0.031815 0.578120 Mulliken charges: 1 1 C -0.718377 2 Si 1.663132 3 C -0.680320 4 C -0.183875 5 C -0.131276 6 H 0.100081 7 H 0.111641 8 H 0.105049 9 H 0.100172 10 H 0.131856 11 H 0.114354 12 F -0.530434 13 C -0.453023 14 C -0.495616 15 H 0.139417 16 H 0.116677 17 H 0.121519 18 H 0.123997 19 H 0.120689 20 H 0.121355 21 H 0.122981 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.474040 2 Si 1.663132 3 C -0.434110 4 C 0.021346 5 C 0.080447 12 F -0.530434 13 C -0.208336 14 C -0.118003 APT charges: 1 1 C -0.293868 2 Si 1.581393 3 C -0.291209 4 C 0.115322 5 C 0.120490 6 H -0.059583 7 H -0.039945 8 H -0.044912 9 H -0.054555 10 H -0.019928 11 H -0.002980 12 F -0.695630 13 C -0.277135 14 C 0.090872 15 H -0.007582 16 H -0.046936 17 H -0.015062 18 H -0.025798 19 H -0.013627 20 H -0.008704 21 H -0.010623 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313195 2 Si 1.581393 3 C -0.314117 4 C 0.015855 5 C 0.020963 12 F -0.695630 13 C -0.316560 14 C 0.021292 Electronic spatial extent (au): = 1312.8579 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3792 Y= 0.5068 Z= -1.7677 Tot= 1.8776 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2725 YY= -57.9092 ZZ= -60.6516 XY= 0.3425 XZ= -1.9523 YZ= 1.3314 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3386 YY= 0.7019 ZZ= -2.0405 XY= 0.3425 XZ= -1.9523 YZ= 1.3314 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1337 YYY= -6.4453 ZZZ= 4.9864 XYY= 2.1280 XXY= -3.2848 XXZ= 4.4518 XZZ= -1.2152 YZZ= 2.0543 YYZ= 3.0962 XYZ= 2.4060 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.6994 YYYY= -363.4436 ZZZZ= -289.0167 XXXY= -7.4790 XXXZ= 4.0452 YYYX= -6.3931 YYYZ= -8.9561 ZZZX= 2.2203 ZZZY= -3.1870 XXYY= -256.1714 XXZZ= -242.0797 YYZZ= -107.1823 XXYZ= -5.0009 YYXZ= 1.6517 ZZXY= 1.3337 N-N= 4.849117300412D+02 E-N=-2.446172546448D+03 KE= 6.240373891831D+02 Exact polarizability: 108.070 0.791 88.524 -0.629 2.823 80.914 Approx polarizability: 132.823 -0.431 124.794 -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 0.000437059 0.000180530 -0.000027533 2 14 -0.000269209 -0.000248773 -0.000001655 3 6 0.000195267 -0.000180807 0.000196137 4 6 -0.000180683 0.000569305 0.000073927 5 6 -0.000283512 -0.000501512 -0.000174662 6 1 -0.000021883 -0.000061523 -0.000069806 7 1 -0.000112574 -0.000065377 -0.000051762 8 1 -0.000034226 0.000032103 -0.000001450 9 1 -0.000033242 0.000093970 0.000050140 10 1 0.000058637 -0.000034775 0.000018041 11 1 0.000024496 0.000006913 0.000000791 12 9 0.000029450 0.000013880 -0.000037923 13 6 0.000766800 0.000856020 0.000493332 14 6 -0.000158606 -0.000717410 -0.000730361 15 1 -0.000211503 -0.000056548 0.000001920 16 1 0.000132722 0.000171286 0.000117215 17 1 -0.000217876 -0.000120719 0.000021666 18 1 -0.000100472 0.000013760 0.000075940 19 1 -0.000057763 0.000012737 0.000059983 20 1 0.000084360 0.000001052 -0.000004366 21 1 -0.000047244 0.000035888 -0.000009573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000856020 RMS 0.000254690 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 484.9361798184 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-77271/392/Gau-380464.chk" B after Tr= 0.000019 -0.000018 -0.000050 Rot= 1.000000 0.000004 -0.000006 -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) = -626.034849926 A.U. after 7 cycles NFock= 7 Conv=0.40D-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 0.51794659D+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= 1.24D-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 -- -66.10931 -24.64811 -10.17195 -10.17099 -10.16595 Alpha occ. eigenvalues -- -10.16075 -10.15280 -10.15257 -5.27932 -3.64010 Alpha occ. eigenvalues -- -3.63663 -3.63591 -1.16506 -0.80773 -0.76031 Alpha occ. eigenvalues -- -0.71203 -0.65206 -0.62020 -0.57005 -0.51475 Alpha occ. eigenvalues -- -0.47205 -0.46752 -0.44915 -0.44096 -0.43066 Alpha occ. eigenvalues -- -0.41336 -0.40917 -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 -- -0.00748 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 0.18167 0.20073 0.20542 0.20798 Alpha virt. eigenvalues -- 0.21168 0.22858 0.22949 0.24351 0.24930 Alpha virt. eigenvalues -- 0.25710 0.26255 0.26757 0.28094 0.29528 Alpha virt. eigenvalues -- 0.30341 0.30519 0.30926 0.32899 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 -- 0.51222 0.51352 0.52118 0.54720 0.55190 Alpha virt. eigenvalues -- 0.55725 0.57295 0.58148 0.60247 0.60999 Alpha virt. eigenvalues -- 0.62149 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 0.74260 0.75119 Alpha virt. eigenvalues -- 0.75449 0.76407 0.77445 0.80250 0.80916 Alpha virt. eigenvalues -- 0.83213 0.85835 0.86591 0.88201 0.89278 Alpha virt. eigenvalues -- 0.92246 0.94058 0.95531 0.97475 0.98417 Alpha virt. eigenvalues -- 1.04028 1.05333 1.06669 1.08568 1.09050 Alpha virt. eigenvalues -- 1.13127 1.14733 1.15528 1.18240 1.18958 Alpha virt. eigenvalues -- 1.23336 1.23888 1.25440 1.27053 1.28461 Alpha virt. eigenvalues -- 1.29353 1.31083 1.32928 1.35477 1.36870 Alpha virt. eigenvalues -- 1.38157 1.38559 1.39966 1.43545 1.44069 Alpha virt. eigenvalues -- 1.46111 1.47670 1.48678 1.51038 1.52500 Alpha virt. eigenvalues -- 1.57118 1.65118 1.68299 1.69510 1.72968 Alpha virt. eigenvalues -- 1.73754 1.77911 1.80021 1.80557 1.82384 Alpha virt. eigenvalues -- 1.84257 1.86653 1.87261 1.88387 1.89900 Alpha virt. eigenvalues -- 1.91716 1.93547 1.98014 1.99891 2.02087 Alpha virt. eigenvalues -- 2.02945 2.07644 2.09221 2.11984 2.14061 Alpha virt. eigenvalues -- 2.16135 2.18090 2.19692 2.21544 2.22845 Alpha virt. eigenvalues -- 2.23675 2.25729 2.27141 2.28571 2.30692 Alpha virt. eigenvalues -- 2.32595 2.33633 2.35019 2.37580 2.38652 Alpha virt. eigenvalues -- 2.39594 2.42706 2.43759 2.46510 2.47290 Alpha virt. eigenvalues -- 2.51805 2.56417 2.57182 2.60871 2.64453 Alpha virt. eigenvalues -- 2.70421 2.73822 2.75551 2.76768 2.78159 Alpha virt. eigenvalues -- 2.80014 2.80896 2.81542 2.83486 2.84825 Alpha virt. eigenvalues -- 2.87115 2.90177 2.91183 2.98253 3.03600 Alpha virt. eigenvalues -- 3.12014 3.20654 3.21792 3.23682 3.26772 Alpha virt. eigenvalues -- 3.27627 3.28682 3.29468 3.32945 3.35957 Alpha virt. eigenvalues -- 3.40603 3.41876 3.44019 3.44732 3.47364 Alpha virt. eigenvalues -- 3.49563 3.51020 3.52655 3.54744 3.55473 Alpha virt. eigenvalues -- 3.55940 3.58791 3.60694 3.60846 3.63624 Alpha virt. eigenvalues -- 3.65334 3.65897 3.69930 3.72986 3.73926 Alpha virt. eigenvalues -- 3.80037 3.81751 3.85871 3.90951 3.93745 Alpha virt. eigenvalues -- 4.18908 4.19713 4.21140 4.23233 4.23797 Alpha virt. eigenvalues -- 4.27798 4.31090 4.39669 4.41588 4.42204 Alpha virt. eigenvalues -- 4.46362 5.97225 6.40368 6.43788 6.49402 Alpha virt. eigenvalues -- 9.10135 9.10280 9.23267 9.27057 9.46485 Alpha virt. eigenvalues -- 11.54702 11.66575 11.74061 23.85187 23.89520 Alpha virt. eigenvalues -- 23.96530 23.99478 24.01471 24.04328 66.89322 Alpha virt. eigenvalues -- 141.47462 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.760166 0.239727 0.013706 -0.052479 0.040424 -0.024419 2 Si 0.239727 11.528751 0.297183 -0.063514 -0.042389 0.001747 3 C 0.013706 0.297183 5.732771 0.092728 -0.067882 0.012065 4 C -0.052479 -0.063514 0.092728 5.300244 0.124921 -0.032503 5 C 0.040424 -0.042389 -0.067882 0.124921 5.386132 0.399390 6 H -0.024419 0.001747 0.012065 -0.032503 0.399390 0.608590 7 H -0.081461 0.018617 -0.009931 -0.049395 0.463558 -0.040302 8 H -0.008028 0.014277 -0.070074 0.453419 -0.054646 -0.008712 9 H 0.018809 0.003654 -0.018544 0.396175 -0.042760 -0.000697 10 H -0.015264 -0.006725 0.400578 -0.056218 0.020372 -0.000146 11 H 0.000941 -0.034007 0.383823 -0.018452 0.013612 -0.000185 12 F 0.049248 0.290865 0.017040 -0.007997 -0.025519 -0.000070 13 C -0.030130 0.267594 -0.077668 0.071030 -0.017082 -0.000997 14 C 0.043272 -0.112790 -0.003507 0.004124 -0.017013 -0.000150 15 H -0.001467 -0.002826 -0.000620 -0.000464 -0.000451 0.000001 16 H 0.000497 0.007077 0.000735 0.000307 -0.000075 -0.000000 17 H -0.004964 0.000059 -0.002019 -0.000483 0.001950 0.000007 18 H -0.000488 -0.031302 -0.010944 0.001035 0.001553 0.000008 19 H -0.000918 0.001361 0.007433 -0.006326 -0.001731 0.000031 20 H 0.396324 -0.029448 -0.001258 0.014115 -0.015339 -0.001328 21 H 0.374694 -0.010441 -0.014200 0.013290 -0.035873 -0.012426 7 8 9 10 11 12 1 C -0.081461 -0.008028 0.018809 -0.015264 0.000941 0.049248 2 Si 0.018617 0.014277 0.003654 -0.006725 -0.034007 0.290865 3 C -0.009931 -0.070074 -0.018544 0.400578 0.383823 0.017040 4 C -0.049395 0.453419 0.396175 -0.056218 -0.018452 -0.007997 5 C 0.463558 -0.054646 -0.042760 0.020372 0.013612 -0.025519 6 H -0.040302 -0.008712 -0.000697 -0.000146 -0.000185 -0.000070 7 H 0.588018 0.007965 -0.007885 0.000810 -0.000248 -0.000649 8 H 0.007965 0.604675 -0.040339 0.007616 -0.010890 -0.000154 9 H -0.007885 -0.040339 0.604991 -0.011494 -0.000668 -0.000045 10 H 0.000810 0.007616 -0.011494 0.562858 -0.030055 -0.001494 11 H -0.000248 -0.010890 -0.000668 -0.030055 0.575086 0.000672 12 F -0.000649 -0.000154 -0.000045 -0.001494 0.000672 9.252856 13 C 0.000839 -0.001165 -0.001459 -0.001271 0.001428 -0.023437 14 C -0.000687 -0.000120 0.000345 -0.001733 0.002784 -0.020172 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 -0.008393 -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 -0.030130 0.043272 -0.001467 0.000497 -0.004964 -0.000488 2 Si 0.267594 -0.112790 -0.002826 0.007077 0.000059 -0.031302 3 C -0.077668 -0.003507 -0.000620 0.000735 -0.002019 -0.010944 4 C 0.071030 0.004124 -0.000464 0.000307 -0.000483 0.001035 5 C -0.017082 -0.017013 -0.000451 -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 -0.000120 0.000003 -0.000001 0.000010 0.000058 9 H -0.001459 0.000345 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001271 -0.001733 0.000006 0.000004 0.000001 0.000030 11 H 0.001428 0.002784 0.000005 -0.000015 0.000015 0.001405 12 F -0.023437 -0.020172 0.003282 -0.000235 -0.000506 -0.003721 13 C 5.537699 0.073020 -0.069050 -0.028871 -0.045944 0.413344 14 C 0.073020 5.339165 0.444783 0.396278 0.415840 -0.026852 15 H -0.069050 0.444783 0.547976 -0.031138 -0.031772 -0.005085 16 H -0.028871 0.396278 -0.031138 0.586997 -0.032769 -0.007441 17 H -0.045944 0.415840 -0.031772 -0.032769 0.577099 0.007488 18 H 0.413344 -0.026852 -0.005085 -0.007441 0.007488 0.572377 19 H 0.378158 -0.039633 0.007403 -0.007828 -0.005879 -0.035229 20 H -0.004213 0.001999 0.000073 0.000009 -0.000207 -0.000101 21 H 0.009672 -0.002827 0.000086 -0.000099 0.000582 -0.000046 19 20 21 1 C -0.000918 0.396324 0.374694 2 Si 0.001361 -0.029448 -0.010441 3 C 0.007433 -0.001258 -0.014200 4 C -0.006326 0.014115 0.013290 5 C -0.001731 -0.015339 -0.035873 6 H 0.000031 -0.001328 -0.012426 7 H 0.000001 -0.008393 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 0.378158 -0.004213 0.009672 14 C -0.039633 0.001999 -0.002827 15 H 0.007403 0.000073 0.000086 16 H -0.007828 0.000009 -0.000099 17 H -0.005879 -0.000207 0.000582 18 H -0.035229 -0.000101 -0.000046 19 H 0.579539 0.000101 -0.000061 20 H 0.000101 0.560998 -0.031864 21 H -0.000061 -0.031864 0.577899 Mulliken charges: 1 1 C -0.718189 2 Si 1.662532 3 C -0.681419 4 C -0.183557 5 C -0.131152 6 H 0.100097 7 H 0.111623 8 H 0.105063 9 H 0.100207 10 H 0.132203 11 H 0.114488 12 F -0.530367 13 C -0.451498 14 C -0.496127 15 H 0.139250 16 H 0.116571 17 H 0.121486 18 H 0.123908 19 H 0.120553 20 H 0.121409 21 H 0.122920 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473861 2 Si 1.662532 3 C -0.434728 4 C 0.021713 5 C 0.080568 12 F -0.530367 13 C -0.207037 14 C -0.118821 APT charges: 1 1 C -0.294190 2 Si 1.581221 3 C -0.291144 4 C 0.115308 5 C 0.120372 6 H -0.059604 7 H -0.039974 8 H -0.044837 9 H -0.054525 10 H -0.019956 11 H -0.002807 12 F -0.695322 13 C -0.276806 14 C 0.091070 15 H -0.007665 16 H -0.046876 17 H -0.015221 18 H -0.026220 19 H -0.013746 20 H -0.008773 21 H -0.010305 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313269 2 Si 1.581221 3 C -0.313907 4 C 0.015946 5 C 0.020794 12 F -0.695322 13 C -0.316771 14 C 0.021308 Electronic spatial extent (au): = 1312.7811 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3881 Y= 0.5032 Z= -1.7620 Tot= 1.8731 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2873 YY= -57.9137 ZZ= -60.6447 XY= 0.3422 XZ= -1.9341 YZ= 1.3171 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3279 YY= 0.7015 ZZ= -2.0295 XY= 0.3422 XZ= -1.9341 YZ= 1.3171 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0669 YYY= -6.4436 ZZZ= 4.9863 XYY= 2.1231 XXY= -3.2605 XXZ= 4.4519 XZZ= -1.2238 YZZ= 2.0349 YYZ= 3.0929 XYZ= 2.4051 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.6013 YYYY= -363.3688 ZZZZ= -288.9412 XXXY= -7.4513 XXXZ= 3.9641 YYYX= -6.4380 YYYZ= -8.9739 ZZZX= 2.2819 ZZZY= -3.1450 XXYY= -256.3199 XXZZ= -242.0857 YYZZ= -107.1588 XXYZ= -5.0397 YYXZ= 1.7167 ZZXY= 1.4053 N-N= 4.849361798184D+02 E-N=-2.446220553819D+03 KE= 6.240390835175D+02 Exact polarizability: 108.078 0.785 88.516 -0.625 2.806 80.907 Approx polarizability: 132.840 -0.438 124.785 -0.185 0.459 122.118 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 -0.000084583 -0.000100666 0.000098916 2 14 0.000049935 0.000182715 -0.000753303 3 6 0.000072055 -0.000148337 0.000142993 4 6 -0.000027237 0.000013217 0.000055597 5 6 -0.000059881 -0.000041766 0.000017624 6 1 -0.000094766 -0.000094091 -0.000051024 7 1 0.000190761 0.000187478 0.000118815 8 1 -0.000111424 0.000264223 0.000079898 9 1 0.000055529 -0.000135666 -0.000035015 10 1 -0.000320028 0.000040298 -0.000091817 11 1 0.000212726 -0.000052683 0.000094682 12 9 -0.000005728 -0.000027006 0.000128962 13 6 0.000202564 0.000025404 0.000279276 14 6 -0.000034451 -0.000022475 -0.000233149 15 1 -0.000081267 -0.000053909 -0.000007030 16 1 0.000043992 0.000019864 0.000042987 17 1 -0.000007061 -0.000003381 0.000036899 18 1 0.000008356 0.000002606 -0.000019648 19 1 -0.000092118 0.000004147 0.000051225 20 1 -0.000237723 0.000057789 0.000018124 21 1 0.000320349 -0.000117762 0.000024988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000753303 RMS 0.000152844 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 484.9408911670 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-77271/392/Gau-380464.chk" B after Tr= -0.000019 0.000018 0.000050 Rot= 1.000000 -0.000004 0.000006 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) = -626.034849922 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 0.51529909D+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= 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 -- -66.10929 -24.64764 -10.17199 -10.17100 -10.16601 Alpha occ. eigenvalues -- -10.16087 -10.15280 -10.15263 -5.27930 -3.64010 Alpha occ. eigenvalues -- -3.63661 -3.63588 -1.16449 -0.80775 -0.76057 Alpha occ. eigenvalues -- -0.71203 -0.65214 -0.62033 -0.57007 -0.51445 Alpha occ. eigenvalues -- -0.47208 -0.46751 -0.44933 -0.44084 -0.43038 Alpha occ. eigenvalues -- -0.41324 -0.40891 -0.39101 -0.37109 -0.36550 Alpha occ. eigenvalues -- -0.35564 -0.35472 -0.34009 -0.33071 -0.28839 Alpha occ. eigenvalues -- -0.28373 Alpha virt. eigenvalues -- -0.00750 0.00506 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 0.11568 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 0.24932 Alpha virt. eigenvalues -- 0.25707 0.26268 0.26761 0.28067 0.29520 Alpha virt. eigenvalues -- 0.30303 0.30507 0.30930 0.32899 0.33463 Alpha virt. eigenvalues -- 0.33980 0.35548 0.36190 0.36938 0.37659 Alpha virt. eigenvalues -- 0.39800 0.41189 0.42069 0.42233 0.43504 Alpha virt. eigenvalues -- 0.44416 0.46187 0.46707 0.47215 0.48894 Alpha virt. eigenvalues -- 0.51181 0.51340 0.52146 0.54721 0.55188 Alpha virt. eigenvalues -- 0.55726 0.57296 0.58153 0.60233 0.60983 Alpha virt. eigenvalues -- 0.62156 0.63001 0.63688 0.63855 0.65069 Alpha virt. eigenvalues -- 0.66339 0.67069 0.67322 0.70541 0.70846 Alpha virt. eigenvalues -- 0.71889 0.72283 0.73404 0.74225 0.75115 Alpha virt. eigenvalues -- 0.75436 0.76406 0.77445 0.80276 0.80949 Alpha virt. eigenvalues -- 0.83229 0.85849 0.86583 0.88259 0.89268 Alpha virt. eigenvalues -- 0.92237 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 1.14703 1.15528 1.18216 1.18941 Alpha virt. eigenvalues -- 1.23300 1.23895 1.25453 1.27069 1.28421 Alpha virt. eigenvalues -- 1.29383 1.31071 1.32965 1.35474 1.36882 Alpha virt. eigenvalues -- 1.38119 1.38591 1.39949 1.43568 1.44096 Alpha virt. eigenvalues -- 1.46155 1.47698 1.48675 1.51032 1.52517 Alpha virt. eigenvalues -- 1.57131 1.65102 1.68284 1.69453 1.72958 Alpha virt. eigenvalues -- 1.73810 1.77992 1.80001 1.80538 1.82479 Alpha virt. eigenvalues -- 1.84324 1.86732 1.87289 1.88357 1.89852 Alpha virt. eigenvalues -- 1.91649 1.93578 1.98034 1.99878 2.02048 Alpha virt. eigenvalues -- 2.02871 2.07563 2.09195 2.12022 2.14103 Alpha virt. eigenvalues -- 2.16162 2.18119 2.19675 2.21553 2.22859 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 -- 2.51815 2.56406 2.57205 2.60926 2.64484 Alpha virt. eigenvalues -- 2.70406 2.73768 2.75540 2.76783 2.78058 Alpha virt. eigenvalues -- 2.80011 2.80997 2.81546 2.83480 2.84840 Alpha virt. eigenvalues -- 2.87111 2.90062 2.91239 2.98197 3.03604 Alpha virt. eigenvalues -- 3.12046 3.20633 3.21824 3.23732 3.26787 Alpha virt. eigenvalues -- 3.27642 3.28657 3.29449 3.32881 3.35984 Alpha virt. eigenvalues -- 3.40580 3.41891 3.44021 3.44729 3.47458 Alpha virt. eigenvalues -- 3.49569 3.51138 3.52550 3.54692 3.55489 Alpha virt. eigenvalues -- 3.55890 3.58760 3.60664 3.60861 3.63582 Alpha virt. eigenvalues -- 3.65363 3.65830 3.69909 3.72906 3.73987 Alpha virt. eigenvalues -- 3.80135 3.81716 3.85863 3.90902 3.93747 Alpha virt. eigenvalues -- 4.18895 4.19712 4.21148 4.23242 4.23796 Alpha virt. eigenvalues -- 4.27807 4.31088 4.39671 4.41683 4.42215 Alpha virt. eigenvalues -- 4.46365 5.97231 6.40413 6.43825 6.49468 Alpha virt. eigenvalues -- 9.10168 9.10312 9.23274 9.27080 9.46447 Alpha virt. eigenvalues -- 11.54723 11.66544 11.74020 23.85177 23.89546 Alpha virt. eigenvalues -- 23.96521 23.99478 24.01474 24.04320 66.89366 Alpha virt. eigenvalues -- 141.47460 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.762112 0.237746 0.014618 -0.054951 0.044057 -0.023980 2 Si 0.237746 11.529815 0.298244 -0.063016 -0.043266 0.001731 3 C 0.014618 0.298244 5.726518 0.092836 -0.066088 0.012252 4 C -0.054951 -0.063016 0.092836 5.301990 0.125768 -0.032731 5 C 0.044057 -0.043266 -0.066088 0.125768 5.380228 0.398913 6 H -0.023980 0.001731 0.012252 -0.032731 0.398913 0.608689 7 H -0.082044 0.018629 -0.009701 -0.049680 0.464171 -0.040314 8 H -0.008444 0.014345 -0.069975 0.453368 -0.054449 -0.008826 9 H 0.018742 0.003681 -0.019222 0.396655 -0.042485 -0.000700 10 H -0.015223 -0.006454 0.401021 -0.056344 0.020047 -0.000148 11 H 0.000970 -0.034420 0.383567 -0.018051 0.013590 -0.000186 12 F 0.049237 0.290076 0.017565 -0.008379 -0.025222 -0.000069 13 C -0.029987 0.268393 -0.077148 0.071015 -0.017165 -0.000999 14 C 0.042790 -0.112704 -0.003957 0.004126 -0.016537 -0.000153 15 H -0.001424 -0.002877 -0.000622 -0.000452 -0.000484 0.000001 16 H 0.000501 0.007052 0.000723 0.000306 -0.000077 -0.000000 17 H -0.005079 0.000169 -0.001984 -0.000496 0.001975 0.000007 18 H -0.000507 -0.031556 -0.010898 0.001033 0.001502 0.000008 19 H -0.000876 0.001317 0.007561 -0.006340 -0.001807 0.000031 20 H 0.396591 -0.029145 -0.001307 0.014189 -0.015992 -0.001309 21 H 0.373292 -0.010552 -0.014387 0.013464 -0.035023 -0.012310 7 8 9 10 11 12 1 C -0.082044 -0.008444 0.018742 -0.015223 0.000970 0.049237 2 Si 0.018629 0.014345 0.003681 -0.006454 -0.034420 0.290076 3 C -0.009701 -0.069975 -0.019222 0.401021 0.383567 0.017565 4 C -0.049680 0.453368 0.396655 -0.056344 -0.018051 -0.008379 5 C 0.464171 -0.054449 -0.042485 0.020047 0.013590 -0.025222 6 H -0.040314 -0.008826 -0.000700 -0.000148 -0.000186 -0.000069 7 H 0.588013 0.007968 -0.007783 0.000818 -0.000244 -0.000653 8 H 0.007968 0.604570 -0.040323 0.007612 -0.010721 -0.000154 9 H -0.007783 -0.040323 0.604907 -0.011585 -0.000670 -0.000046 10 H 0.000818 0.007612 -0.011585 0.563236 -0.030121 -0.001599 11 H -0.000244 -0.010721 -0.000670 -0.030121 0.575157 0.000667 12 F -0.000653 -0.000154 -0.000046 -0.001599 0.000667 9.253544 13 C 0.000840 -0.001092 -0.001448 -0.001247 0.001507 -0.023569 14 C -0.000698 -0.000124 0.000351 -0.001695 0.002863 -0.020200 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 -0.008508 -0.000140 -0.000178 0.000020 0.000007 -0.002618 21 H 0.007518 0.001016 -0.000134 -0.000136 -0.000176 0.000635 13 14 15 16 17 18 1 C -0.029987 0.042790 -0.001424 0.000501 -0.005079 -0.000507 2 Si 0.268393 -0.112704 -0.002877 0.007052 0.000169 -0.031556 3 C -0.077148 -0.003957 -0.000622 0.000723 -0.001984 -0.010898 4 C 0.071015 0.004126 -0.000452 0.000306 -0.000496 0.001033 5 C -0.017165 -0.016537 -0.000484 -0.000077 0.001975 0.001502 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 -0.001092 -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 -0.001247 -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 -0.023569 -0.020200 0.003312 -0.000234 -0.000510 -0.003725 13 C 5.538119 0.072560 -0.069604 -0.028673 -0.045636 0.413468 14 C 0.072560 5.339680 0.445138 0.396278 0.415438 -0.026684 15 H -0.069604 0.445138 0.547969 -0.031173 -0.031750 -0.005104 16 H -0.028673 0.396278 -0.031173 0.586807 -0.032734 -0.007435 17 H -0.045636 0.415438 -0.031750 -0.032734 0.577182 0.007489 18 H 0.413468 -0.026684 -0.005104 -0.007435 0.007489 0.572119 19 H 0.377638 -0.039631 0.007444 -0.007821 -0.005888 -0.035198 20 H -0.004133 0.001944 0.000072 0.000009 -0.000199 -0.000099 21 H 0.009972 -0.003004 0.000087 -0.000101 0.000605 -0.000046 19 20 21 1 C -0.000876 0.396591 0.373292 2 Si 0.001317 -0.029145 -0.010552 3 C 0.007561 -0.001307 -0.014387 4 C -0.006340 0.014189 0.013464 5 C -0.001807 -0.015992 -0.035023 6 H 0.000031 -0.001309 -0.012310 7 H 0.000000 -0.008508 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 -0.002618 0.000635 13 C 0.377638 -0.004133 0.009972 14 C -0.039631 0.001944 -0.003004 15 H 0.007444 0.000072 0.000087 16 H -0.007821 0.000009 -0.000101 17 H -0.005888 -0.000199 0.000605 18 H -0.035198 -0.000099 -0.000046 19 H 0.579714 0.000100 -0.000072 20 H 0.000100 0.561119 -0.031764 21 H -0.000072 -0.031764 0.578073 Mulliken charges: 1 1 C -0.718141 2 Si 1.662790 3 C -0.679615 4 C -0.184310 5 C -0.131657 6 H 0.100092 7 H 0.111655 8 H 0.105132 9 H 0.100218 10 H 0.131723 11 H 0.114410 12 F -0.530430 13 C -0.452812 14 C -0.495782 15 H 0.139448 16 H 0.116583 17 H 0.121380 18 H 0.124134 19 H 0.120795 20 H 0.121342 21 H 0.123043 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473756 2 Si 1.662790 3 C -0.433482 4 C 0.021040 5 C 0.080090 12 F -0.530430 13 C -0.207883 14 C -0.118370 APT charges: 1 1 C -0.294158 2 Si 1.581099 3 C -0.291235 4 C 0.115224 5 C 0.120557 6 H -0.059619 7 H -0.039881 8 H -0.044871 9 H -0.054439 10 H -0.019595 11 H -0.003022 12 F -0.695977 13 C -0.276819 14 C 0.091204 15 H -0.007608 16 H -0.046628 17 H -0.015119 18 H -0.025914 19 H -0.013928 20 H -0.008549 21 H -0.010721 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313428 2 Si 1.581099 3 C -0.313852 4 C 0.015915 5 C 0.021057 12 F -0.695977 13 C -0.316662 14 C 0.021848 Electronic spatial extent (au): = 1312.7255 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3874 Y= 0.5054 Z= -1.7718 Tot= 1.8828 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2607 YY= -57.9117 ZZ= -60.6683 XY= 0.3476 XZ= -1.9573 YZ= 1.3319 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3529 YY= 0.7019 ZZ= -2.0547 XY= 0.3476 XZ= -1.9573 YZ= 1.3319 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1113 YYY= -6.4913 ZZZ= 4.9995 XYY= 2.1177 XXY= -3.2804 XXZ= 4.4324 XZZ= -1.2449 YZZ= 2.0805 YYZ= 3.0981 XYZ= 2.4055 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.2540 YYYY= -363.4121 ZZZZ= -289.0141 XXXY= -7.3436 XXXZ= 3.9677 YYYX= -6.3118 YYYZ= -8.8599 ZZZX= 2.2567 ZZZY= -3.1436 XXYY= -256.1616 XXZZ= -242.1095 YYZZ= -107.1531 XXYZ= -5.0747 YYXZ= 1.6245 ZZXY= 1.3111 N-N= 4.849408911670D+02 E-N=-2.446232060150D+03 KE= 6.240397078785D+02 Exact polarizability: 108.074 0.773 88.504 -0.641 2.806 80.894 Approx polarizability: 132.856 -0.453 124.770 -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 0.000087986 0.000106132 -0.000101810 2 14 -0.000050065 -0.000183021 0.000752557 3 6 -0.000072380 0.000141200 -0.000140998 4 6 0.000026863 -0.000011840 -0.000061737 5 6 0.000055194 0.000040255 -0.000011319 6 1 0.000094836 0.000091432 0.000052599 7 1 -0.000189826 -0.000187312 -0.000124674 8 1 0.000110355 -0.000265594 -0.000075870 9 1 -0.000054110 0.000135529 0.000033228 10 1 0.000323368 -0.000037854 0.000084445 11 1 -0.000212422 0.000054196 -0.000092741 12 9 0.000005847 0.000026028 -0.000129037 13 6 -0.000203816 -0.000025029 -0.000279590 14 6 0.000035091 0.000024445 0.000234837 15 1 0.000080982 0.000054798 0.000007218 16 1 -0.000043949 -0.000017909 -0.000042083 17 1 0.000006657 0.000003952 -0.000035539 18 1 -0.000007819 -0.000000978 0.000019129 19 1 0.000092810 -0.000002826 -0.000050769 20 1 0.000236532 -0.000059988 -0.000020431 21 1 -0.000322135 0.000114384 -0.000017415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000752557 RMS 0.000152860 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 484.9517598913 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-77271/392/Gau-380464.chk" B after Tr= 0.000091 -0.000022 0.000016 Rot= 1.000000 0.000014 -0.000002 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) = -626.034849169 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 0.51023240D+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= 2.30D-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 92.51 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 -24.64795 -10.17194 -10.17095 -10.16605 Alpha occ. eigenvalues -- -10.16090 -10.15277 -10.15258 -5.27929 -3.64007 Alpha occ. eigenvalues -- -3.63661 -3.63586 -1.16488 -0.80776 -0.76051 Alpha occ. eigenvalues -- -0.71200 -0.65218 -0.62035 -0.57009 -0.51454 Alpha occ. eigenvalues -- -0.47201 -0.46754 -0.44933 -0.44096 -0.43057 Alpha occ. eigenvalues -- -0.41336 -0.40913 -0.39099 -0.37095 -0.36575 Alpha occ. eigenvalues -- -0.35579 -0.35504 -0.33986 -0.33065 -0.28821 Alpha occ. eigenvalues -- -0.28344 Alpha virt. eigenvalues -- -0.00750 0.00509 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 -- 0.39800 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 0.76412 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 -- 1.04020 1.05327 1.06633 1.08522 1.09054 Alpha virt. eigenvalues -- 1.13162 1.14712 1.15546 1.18226 1.18951 Alpha virt. eigenvalues -- 1.23306 1.23898 1.25461 1.27051 1.28444 Alpha virt. eigenvalues -- 1.29380 1.31075 1.32917 1.35505 1.36932 Alpha virt. eigenvalues -- 1.38148 1.38585 1.39971 1.43563 1.44099 Alpha virt. eigenvalues -- 1.46136 1.47689 1.48680 1.51027 1.52515 Alpha virt. eigenvalues -- 1.57119 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 2.11982 2.14103 Alpha virt. eigenvalues -- 2.16160 2.18157 2.19681 2.21560 2.22798 Alpha virt. eigenvalues -- 2.23665 2.25727 2.27167 2.28574 2.30721 Alpha virt. eigenvalues -- 2.32589 2.33642 2.35006 2.37585 2.38676 Alpha virt. eigenvalues -- 2.39544 2.42638 2.43635 2.46502 2.47279 Alpha virt. eigenvalues -- 2.51900 2.56434 2.57260 2.60876 2.64447 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 -- 2.87112 2.90176 2.91170 2.98238 3.03574 Alpha virt. eigenvalues -- 3.12011 3.20640 3.21907 3.23693 3.26776 Alpha virt. eigenvalues -- 3.27666 3.28654 3.29462 3.32882 3.35923 Alpha virt. eigenvalues -- 3.40590 3.41849 3.44006 3.44757 3.47434 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 -- 3.80105 3.81741 3.85886 3.90933 3.93761 Alpha virt. eigenvalues -- 4.18918 4.19717 4.21150 4.23235 4.23788 Alpha virt. eigenvalues -- 4.27749 4.31037 4.39784 4.41666 4.42232 Alpha virt. eigenvalues -- 4.46505 5.97177 6.40378 6.43797 6.49419 Alpha virt. eigenvalues -- 9.10143 9.10288 9.23251 9.27050 9.46474 Alpha virt. eigenvalues -- 11.54658 11.66550 11.74035 23.85206 23.89523 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 5.760297 0.240274 0.015030 -0.054347 0.041262 -0.023556 2 Si 0.240274 11.531092 0.298252 -0.063710 -0.044134 0.001757 3 C 0.015030 0.298252 5.730711 0.091562 -0.067924 0.012317 4 C -0.054347 -0.063710 0.091562 5.301427 0.127180 -0.033018 5 C 0.041262 -0.044134 -0.067924 0.127180 5.384085 0.398680 6 H -0.023556 0.001757 0.012317 -0.033018 0.398680 0.608761 7 H -0.081850 0.018672 -0.009797 -0.049594 0.463888 -0.040310 8 H -0.008231 0.014391 -0.070066 0.453226 -0.054480 -0.008797 9 H 0.018898 0.003728 -0.018373 0.396157 -0.043082 -0.000700 10 H -0.015249 -0.006745 0.400871 -0.056399 0.020368 -0.000147 11 H 0.000885 -0.034571 0.383391 -0.017820 0.013729 -0.000186 12 F 0.048942 0.290286 0.017262 -0.008114 -0.025244 -0.000071 13 C -0.030256 0.267821 -0.077816 0.071243 -0.016715 -0.001004 14 C 0.042907 -0.112787 -0.003661 0.004210 -0.016844 -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 -0.004992 0.000118 -0.002000 -0.000491 0.001945 0.000007 18 H -0.000426 -0.031395 -0.010908 0.001023 0.001489 0.000008 19 H -0.000891 0.001287 0.007535 -0.006363 -0.001767 0.000031 20 H 0.396311 -0.029657 -0.001324 0.014277 -0.015245 -0.001329 21 H 0.373950 -0.010726 -0.014334 0.013482 -0.035407 -0.012323 7 8 9 10 11 12 1 C -0.081850 -0.008231 0.018898 -0.015249 0.000885 0.048942 2 Si 0.018672 0.014391 0.003728 -0.006745 -0.034571 0.290286 3 C -0.009797 -0.070066 -0.018373 0.400871 0.383391 0.017262 4 C -0.049594 0.453226 0.396157 -0.056399 -0.017820 -0.008114 5 C 0.463888 -0.054480 -0.043082 0.020368 0.013729 -0.025244 6 H -0.040310 -0.008797 -0.000700 -0.000147 -0.000186 -0.000071 7 H 0.588077 0.007970 -0.007848 0.000811 -0.000247 -0.000654 8 H 0.007970 0.604683 -0.040322 0.007611 -0.010746 -0.000154 9 H -0.007848 -0.040322 0.604997 -0.011492 -0.000678 -0.000046 10 H 0.000811 0.007611 -0.011492 0.562738 -0.029998 -0.001528 11 H -0.000247 -0.010746 -0.000678 -0.029998 0.574928 0.000664 12 F -0.000654 -0.000154 -0.000046 -0.001528 0.000664 9.253109 13 C 0.000846 -0.001136 -0.001457 -0.001289 0.001543 -0.023382 14 C -0.000694 -0.000129 0.000347 -0.001733 0.002842 -0.020200 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 -0.008411 -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 -0.030256 0.042907 -0.001435 0.000497 -0.004992 -0.000426 2 Si 0.267821 -0.112787 -0.002861 0.007051 0.000118 -0.031395 3 C -0.077816 -0.003661 -0.000616 0.000725 -0.002000 -0.010908 4 C 0.071243 0.004210 -0.000461 0.000309 -0.000491 0.001023 5 C -0.016715 -0.016844 -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 -0.023382 -0.020200 0.003294 -0.000234 -0.000511 -0.003733 13 C 5.538701 0.072638 -0.069262 -0.028775 -0.045861 0.413309 14 C 0.072638 5.339467 0.444938 0.396296 0.415690 -0.026802 15 H -0.069262 0.444938 0.547911 -0.031143 -0.031759 -0.005090 16 H -0.028775 0.396296 -0.031143 0.586860 -0.032756 -0.007443 17 H -0.045861 0.415690 -0.031759 -0.032756 0.577118 0.007489 18 H 0.413309 -0.026802 -0.005090 -0.007443 0.007489 0.572274 19 H 0.377910 -0.039576 0.007414 -0.007825 -0.005881 -0.035206 20 H -0.004193 0.002007 0.000073 0.000009 -0.000208 -0.000102 21 H 0.009885 -0.002930 0.000087 -0.000100 0.000594 -0.000047 19 20 21 1 C -0.000891 0.396311 0.373950 2 Si 0.001287 -0.029657 -0.010726 3 C 0.007535 -0.001324 -0.014334 4 C -0.006363 0.014277 0.013482 5 C -0.001767 -0.015245 -0.035407 6 H 0.000031 -0.001329 -0.012323 7 H 0.000000 -0.008411 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 0.377910 -0.004193 0.009885 14 C -0.039576 0.002007 -0.002930 15 H 0.007414 0.000073 0.000087 16 H -0.007825 0.000009 -0.000100 17 H -0.005881 -0.000208 0.000594 18 H -0.035206 -0.000102 -0.000047 19 H 0.579490 0.000101 -0.000069 20 H 0.000101 0.560715 -0.031745 21 H -0.000069 -0.031745 0.577824 Mulliken charges: 1 1 C -0.718021 2 Si 1.661858 3 C -0.680839 4 C -0.183778 5 C -0.131239 6 H 0.100031 7 H 0.111611 8 H 0.105070 9 H 0.100160 10 H 0.132222 11 H 0.114580 12 F -0.530099 13 C -0.452751 14 C -0.495836 15 H 0.139366 16 H 0.116615 17 H 0.121465 18 H 0.124055 19 H 0.120782 20 H 0.121605 21 H 0.123145 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473272 2 Si 1.661858 3 C -0.434037 4 C 0.021452 5 C 0.080402 12 F -0.530099 13 C -0.207914 14 C -0.118390 APT charges: 1 1 C -0.293871 2 Si 1.580208 3 C -0.290965 4 C 0.115563 5 C 0.120774 6 H -0.059689 7 H -0.039907 8 H -0.044828 9 H -0.054518 10 H -0.019736 11 H -0.002962 12 F -0.695705 13 C -0.276942 14 C 0.091136 15 H -0.007593 16 H -0.046741 17 H -0.015166 18 H -0.026062 19 H -0.013760 20 H -0.008684 21 H -0.010554 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313109 2 Si 1.580208 3 C -0.313663 4 C 0.016217 5 C 0.021178 12 F -0.695705 13 C -0.316764 14 C 0.021637 Electronic spatial extent (au): = 1312.7043 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3775 Y= 0.5020 Z= -1.7654 Tot= 1.8739 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2669 YY= -57.9365 ZZ= -60.6555 XY= 0.3391 XZ= -1.9465 YZ= 1.3165 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3527 YY= 0.6832 ZZ= -2.0359 XY= 0.3391 XZ= -1.9465 YZ= 1.3165 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0473 YYY= -6.5226 ZZZ= 5.0001 XYY= 2.2031 XXY= -3.2194 XXZ= 4.4386 XZZ= -1.2114 YZZ= 2.0636 YYZ= 3.0981 XYZ= 2.4378 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.1132 YYYY= -363.5046 ZZZZ= -288.9677 XXXY= -7.5277 XXXZ= 3.9937 YYYX= -6.3187 YYYZ= -8.9496 ZZZX= 2.2403 ZZZY= -3.1609 XXYY= -256.3704 XXZZ= -242.1191 YYZZ= -107.1619 XXYZ= -5.1244 YYXZ= 1.6570 ZZXY= 1.3528 N-N= 4.849517598913D+02 E-N=-2.446252060974D+03 KE= 6.240400622048D+02 Exact polarizability: 108.108 0.770 88.504 -0.630 2.809 80.904 Approx polarizability: 132.906 -0.466 124.762 -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 0.000803049 -0.000139177 -0.000160765 2 14 -0.000451664 0.000134534 -0.000096694 3 6 0.000634175 -0.000219937 0.000356977 4 6 -0.000112514 0.000354223 0.000001143 5 6 -0.000328323 -0.000237589 -0.000049368 6 1 0.000249194 0.000239865 0.000134800 7 1 -0.000043068 -0.000013353 -0.000008075 8 1 -0.000020438 -0.000004961 -0.000012864 9 1 0.000141781 -0.000321208 -0.000062472 10 1 -0.000129657 -0.000045883 -0.000066738 11 1 -0.000372397 0.000044828 -0.000120555 12 9 0.000055864 -0.000033905 0.000067075 13 6 0.000048414 -0.000023713 0.000059783 14 6 -0.000010082 0.000014305 -0.000068647 15 1 -0.000018793 -0.000015446 -0.000003475 16 1 0.000011401 -0.000000573 0.000010719 17 1 0.000005710 0.000003485 0.000012943 18 1 0.000018621 0.000004854 -0.000016563 19 1 0.000005718 0.000008049 0.000005268 20 1 -0.000361195 0.000133502 -0.000007261 21 1 -0.000125797 0.000118101 0.000024768 ------------------------------------------------------------------- Cartesian Forces: Max 0.000803049 RMS 0.000197261 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 484.9253068279 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-77271/392/Gau-380464.chk" B after Tr= -0.000091 0.000022 -0.000016 Rot= 1.000000 -0.000014 0.000002 -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) = -626.034849181 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 0.52322796D+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= 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 -- -66.10933 -24.64779 -10.17201 -10.17104 -10.16591 Alpha occ. eigenvalues -- -10.16073 -10.15283 -10.15263 -5.27933 -3.64013 Alpha occ. eigenvalues -- -3.63664 -3.63592 -1.16467 -0.80772 -0.76037 Alpha occ. eigenvalues -- -0.71206 -0.65202 -0.62018 -0.57003 -0.51466 Alpha occ. eigenvalues -- -0.47212 -0.46749 -0.44915 -0.44085 -0.43047 Alpha occ. eigenvalues -- -0.41324 -0.40895 -0.39075 -0.37105 -0.36554 Alpha occ. eigenvalues -- -0.35550 -0.35439 -0.34031 -0.33072 -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 0.12472 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 -- 0.21158 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 -- 0.33965 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 0.67321 0.70580 0.70887 Alpha virt. eigenvalues -- 0.71877 0.72286 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 0.94076 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 1.23884 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 1.48674 1.51043 1.52502 Alpha virt. eigenvalues -- 1.57130 1.65116 1.68288 1.69469 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 -- 1.91728 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 -- 2.32571 2.33647 2.35011 2.37575 2.38591 Alpha virt. eigenvalues -- 2.39661 2.42750 2.43765 2.46510 2.47323 Alpha virt. eigenvalues -- 2.51721 2.56391 2.57131 2.60922 2.64491 Alpha virt. eigenvalues -- 2.70417 2.73805 2.75562 2.76773 2.78118 Alpha virt. eigenvalues -- 2.80005 2.80943 2.81552 2.83479 2.84795 Alpha virt. eigenvalues -- 2.87114 2.90064 2.91249 2.98212 3.03627 Alpha virt. eigenvalues -- 3.12049 3.20648 3.21703 3.23721 3.26779 Alpha virt. eigenvalues -- 3.27608 3.28687 3.29454 3.32948 3.36019 Alpha virt. eigenvalues -- 3.40594 3.41919 3.44028 3.44708 3.47387 Alpha virt. eigenvalues -- 3.49586 3.51153 3.52630 3.54723 3.55432 Alpha virt. eigenvalues -- 3.55891 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 3.90920 3.93731 Alpha virt. eigenvalues -- 4.18883 4.19708 4.21137 4.23240 4.23804 Alpha virt. eigenvalues -- 4.27857 4.31147 4.39547 4.41608 4.42169 Alpha virt. eigenvalues -- 4.46235 5.97278 6.40403 6.43816 6.49451 Alpha virt. eigenvalues -- 9.10160 9.10304 9.23290 9.27087 9.46458 Alpha virt. eigenvalues -- 11.54767 11.66570 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 5.761993 0.237200 0.013303 -0.053092 0.043201 -0.024835 2 Si 0.237200 11.527491 0.297182 -0.062833 -0.041522 0.001720 3 C 0.013303 0.297182 5.728539 0.094017 -0.066047 0.012003 4 C -0.053092 -0.062833 0.094017 5.300814 0.123504 -0.032217 5 C 0.043201 -0.041522 -0.066047 0.123504 5.382293 0.399612 6 H -0.024835 0.001720 0.012003 -0.032217 0.399612 0.608522 7 H -0.081652 0.018570 -0.009836 -0.049480 0.463850 -0.040308 8 H -0.008243 0.014228 -0.069981 0.453572 -0.054616 -0.008741 9 H 0.018655 0.003607 -0.019388 0.396664 -0.042165 -0.000697 10 H -0.015240 -0.006435 0.400750 -0.056166 0.020050 -0.000147 11 H 0.001025 -0.033859 0.383990 -0.018678 0.013475 -0.000185 12 F 0.049543 0.290649 0.017345 -0.008263 -0.025494 -0.000069 13 C -0.029855 0.268157 -0.076994 0.070806 -0.017536 -0.000991 14 C 0.043155 -0.112705 -0.003802 0.004040 -0.016707 -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 0.001979 0.000007 18 H -0.000568 -0.031463 -0.010933 0.001044 0.001567 0.000008 19 H -0.000906 0.001392 0.007459 -0.006303 -0.001770 0.000031 20 H 0.396595 -0.028937 -0.001244 0.014029 -0.016079 -0.001308 21 H 0.374052 -0.010271 -0.014254 0.013271 -0.035489 -0.012413 7 8 9 10 11 12 1 C -0.081652 -0.008243 0.018655 -0.015240 0.001025 0.049543 2 Si 0.018570 0.014228 0.003607 -0.006435 -0.033859 0.290649 3 C -0.009836 -0.069981 -0.019388 0.400750 0.383990 0.017345 4 C -0.049480 0.453572 0.396664 -0.056166 -0.018678 -0.008263 5 C 0.463850 -0.054616 -0.042165 0.020050 0.013475 -0.025494 6 H -0.040308 -0.008741 -0.000697 -0.000147 -0.000185 -0.000069 7 H 0.587948 0.007963 -0.007820 0.000817 -0.000245 -0.000649 8 H 0.007963 0.604556 -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 0.563345 -0.030181 -0.001566 11 H -0.000245 -0.010865 -0.000660 -0.030181 0.575318 0.000675 12 F -0.000649 -0.000155 -0.000045 -0.001566 0.000675 9.253293 13 C 0.000833 -0.001120 -0.001450 -0.001230 0.001392 -0.023622 14 C -0.000690 -0.000114 0.000349 -0.001696 0.002805 -0.020174 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 -0.000234 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 -0.029855 0.043155 -0.001457 0.000501 -0.005051 -0.000568 2 Si 0.268157 -0.112705 -0.002842 0.007078 0.000109 -0.031463 3 C -0.076994 -0.003802 -0.000626 0.000732 -0.002003 -0.010933 4 C 0.070806 0.004040 -0.000454 0.000305 -0.000488 0.001044 5 C -0.017536 -0.016707 -0.000461 -0.000080 0.001979 0.001567 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 -0.023622 -0.020174 0.003300 -0.000234 -0.000505 -0.003712 13 C 5.537114 0.072941 -0.069390 -0.028770 -0.045719 0.413503 14 C 0.072941 5.339381 0.444983 0.396261 0.415588 -0.026735 15 H -0.069390 0.444983 0.548034 -0.031167 -0.031762 -0.005099 16 H -0.028770 0.396261 -0.031167 0.586944 -0.032747 -0.007434 17 H -0.045719 0.415588 -0.031762 -0.032747 0.577162 0.007488 18 H 0.413503 -0.026735 -0.005099 -0.007434 0.007488 0.572222 19 H 0.377890 -0.039690 0.007433 -0.007824 -0.005886 -0.035221 20 H -0.004154 0.001936 0.000072 0.000009 -0.000198 -0.000098 21 H 0.009759 -0.002899 0.000086 -0.000100 0.000593 -0.000045 19 20 21 1 C -0.000906 0.396595 0.374052 2 Si 0.001392 -0.028937 -0.010271 3 C 0.007459 -0.001244 -0.014254 4 C -0.006303 0.014029 0.013271 5 C -0.001770 -0.016079 -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 0.377890 -0.004154 0.009759 14 C -0.039690 0.001936 -0.002899 15 H 0.007433 0.000072 0.000086 16 H -0.007824 0.000009 -0.000100 17 H -0.005886 -0.000198 0.000593 18 H -0.035221 -0.000098 -0.000045 19 H 0.579762 0.000100 -0.000064 20 H 0.000100 0.561402 -0.031886 21 H -0.000064 -0.031886 0.578138 Mulliken charges: 1 1 C -0.718325 2 Si 1.663483 3 C -0.680212 4 C -0.184092 5 C -0.131566 6 H 0.100158 7 H 0.111667 8 H 0.105126 9 H 0.100266 10 H 0.131707 11 H 0.114324 12 F -0.530697 13 C -0.451564 14 C -0.496075 15 H 0.139331 16 H 0.116539 17 H 0.121402 18 H 0.123987 19 H 0.120566 20 H 0.121152 21 H 0.122821 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.474352 2 Si 1.663483 3 C -0.434181 4 C 0.021300 5 C 0.080260 12 F -0.530697 13 C -0.207011 14 C -0.118802 APT charges: 1 1 C -0.294484 2 Si 1.582114 3 C -0.291419 4 C 0.114969 5 C 0.120156 6 H -0.059537 7 H -0.039943 8 H -0.044875 9 H -0.054449 10 H -0.019813 11 H -0.002867 12 F -0.695595 13 C -0.276685 14 C 0.091140 15 H -0.007681 16 H -0.046763 17 H -0.015174 18 H -0.026072 19 H -0.013914 20 H -0.008638 21 H -0.010469 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313592 2 Si 1.582114 3 C -0.314099 4 C 0.015646 5 C 0.020675 12 F -0.695595 13 C -0.316671 14 C 0.021521 Electronic spatial extent (au): = 1312.8025 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3979 Y= 0.5066 Z= -1.7683 Tot= 1.8820 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2813 YY= -57.8891 ZZ= -60.6575 XY= 0.3508 XZ= -1.9451 YZ= 1.3324 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3280 YY= 0.7202 ZZ= -2.0482 XY= 0.3508 XZ= -1.9451 YZ= 1.3324 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1321 YYY= -6.4125 ZZZ= 4.9856 XYY= 2.0381 XXY= -3.3217 XXZ= 4.4460 XZZ= -1.2575 YZZ= 2.0518 YYZ= 3.0930 XYZ= 2.3729 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.7467 YYYY= -363.2778 ZZZZ= -288.9869 XXXY= -7.2670 XXXZ= 3.9370 YYYX= -6.4303 YYYZ= -8.8854 ZZZX= 2.2982 ZZZY= -3.1284 XXYY= -256.1124 XXZZ= -242.0755 YYZZ= -107.1505 XXYZ= -4.9900 YYXZ= 1.6837 ZZXY= 1.3635 N-N= 4.849253068279D+02 E-N=-2.446200513170D+03 KE= 6.240387191511D+02 Exact polarizability: 108.045 0.788 88.518 -0.636 2.804 80.896 Approx polarizability: 132.792 -0.426 124.794 -0.214 0.453 122.087 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 -0.000797245 0.000149684 0.000167542 2 14 0.000452707 -0.000135244 0.000096533 3 6 -0.000631506 0.000207649 -0.000365055 4 6 0.000104321 -0.000356328 -0.000002731 5 6 0.000318759 0.000243045 0.000048517 6 1 -0.000244205 -0.000247652 -0.000131457 7 1 0.000042884 0.000011609 0.000007317 8 1 0.000020946 0.000005415 0.000012220 9 1 -0.000134387 0.000322884 0.000061007 10 1 0.000131281 0.000046591 0.000064246 11 1 0.000371204 -0.000037275 0.000127510 12 9 -0.000056016 0.000033024 -0.000067602 13 6 -0.000049052 0.000024472 -0.000059316 14 6 0.000010074 -0.000012637 0.000069975 15 1 0.000018486 0.000016122 0.000004166 16 1 -0.000011036 0.000002526 -0.000010147 17 1 -0.000006169 -0.000002726 -0.000011628 18 1 -0.000018057 -0.000003341 0.000016100 19 1 -0.000005273 -0.000006559 -0.000005426 20 1 0.000357742 -0.000140889 0.000000091 21 1 0.000124542 -0.000120371 -0.000021859 ------------------------------------------------------------------- Cartesian Forces: Max 0.000797245 RMS 0.000196845 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 484.9397718300 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-77271/392/Gau-380464.chk" B after Tr= -0.000005 -0.000037 -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) = -626.034847962 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 0.51650605D+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= 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 -- -66.10930 -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 0.14434 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 0.30505 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 1.05375 1.06649 1.08561 1.09051 Alpha virt. eigenvalues -- 1.13129 1.14701 1.15518 1.18230 1.18934 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 -- 1.84280 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 2.18176 2.19665 2.21510 2.22936 Alpha virt. eigenvalues -- 2.23733 2.25737 2.27154 2.28548 2.30703 Alpha virt. eigenvalues -- 2.32570 2.33650 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 4.23234 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 11.66559 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 5.761727 0.239505 0.014161 -0.053552 0.041596 -0.024224 2 Si 0.239505 11.529264 0.297026 -0.063379 -0.042697 0.001782 3 C 0.014161 0.297026 5.728543 0.093369 -0.066587 0.012190 4 C -0.053552 -0.063379 0.093369 5.302041 0.124891 -0.032910 5 C 0.041596 -0.042697 -0.066587 0.124891 5.382743 0.399141 6 H -0.024224 0.001782 0.012190 -0.032910 0.399141 0.608988 7 H -0.082010 0.018636 -0.009729 -0.049696 0.464131 -0.040261 8 H -0.008421 0.014333 -0.069830 0.453248 -0.054424 -0.008797 9 H 0.018636 0.003614 -0.018808 0.396414 -0.042202 -0.000700 10 H -0.015206 -0.006412 0.400767 -0.056261 0.020082 -0.000145 11 H 0.001135 -0.034004 0.383954 -0.018757 0.013502 -0.000187 12 F 0.049157 0.290564 0.017431 -0.008183 -0.025395 -0.000071 13 C -0.030468 0.268201 -0.077368 0.071155 -0.017327 -0.001001 14 C 0.043234 -0.113121 -0.003763 0.004185 -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 0.396227 -0.029481 -0.001389 0.014150 -0.015081 -0.001335 21 H 0.373837 -0.010722 -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 -0.069830 -0.018808 0.400767 0.383954 0.017431 4 C -0.049696 0.453248 0.396414 -0.056261 -0.018757 -0.008183 5 C 0.464131 -0.054424 -0.042202 0.020082 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 0.563404 -0.030181 -0.001586 11 H -0.000245 -0.010859 -0.000658 -0.030181 0.575513 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 -0.000128 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 -0.030468 0.043234 -0.001448 0.000500 -0.005029 -0.000463 2 Si 0.268201 -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 0.004185 -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 -0.000128 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 5.538043 0.072894 -0.069345 -0.028752 -0.045770 0.413378 14 C 0.072894 5.339523 0.444979 0.396248 0.415633 -0.026660 15 H -0.069345 0.444979 0.547964 -0.031149 -0.031770 -0.005096 16 H -0.028752 0.396248 -0.031149 0.586893 -0.032754 -0.007439 17 H -0.045770 0.415633 -0.031770 -0.032754 0.577173 0.007483 18 H 0.413378 -0.026660 -0.005096 -0.007439 0.007483 0.572157 19 H 0.377846 -0.039645 0.007424 -0.007824 -0.005883 -0.035203 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 0.396227 0.373837 2 Si 0.001396 -0.029481 -0.010722 3 C 0.007518 -0.001389 -0.014352 4 C -0.006360 0.014150 0.013474 5 C -0.001735 -0.015081 -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 0.377846 -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 -0.035203 -0.000102 -0.000047 19 H 0.579636 0.000101 -0.000066 20 H 0.000101 0.560569 -0.031741 21 H -0.000066 -0.031741 0.577817 Mulliken charges: 1 1 C -0.717967 2 Si 1.662618 3 C -0.680301 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 0.131614 11 H 0.114238 12 F -0.530368 13 C -0.452098 14 C -0.496043 15 H 0.139364 16 H 0.116590 17 H 0.121410 18 H 0.124073 19 H 0.120664 20 H 0.121672 21 H 0.123191 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473104 2 Si 1.662618 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 -0.293517 2 Si 1.581190 3 C -0.291844 4 C 0.115185 5 C 0.120528 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 -0.695652 13 C -0.276777 14 C 0.091172 15 H -0.007646 16 H -0.046725 17 H -0.015195 18 H -0.026074 19 H -0.013828 20 H -0.008473 21 H -0.010556 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.312546 2 Si 1.581190 3 C -0.314724 4 C 0.016000 5 C 0.020804 12 F -0.695652 13 C -0.316679 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= 1.3278 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3508 YY= 0.6882 ZZ= -2.0389 XY= 0.3742 XZ= -1.9312 YZ= 1.3278 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0567 YYY= -6.5106 ZZZ= 4.9995 XYY= 2.1296 XXY= -3.3360 XXZ= 4.4102 XZZ= -1.2402 YZZ= 2.0611 YYZ= 3.0906 XYZ= 2.3993 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.3213 YYYY= -363.5039 ZZZZ= -288.9966 XXXY= -7.2658 XXXZ= 4.0111 YYYX= -6.2363 YYYZ= -8.9157 ZZZX= 2.2403 ZZZY= -3.1279 XXYY= -256.2102 XXZZ= -242.0758 YYZZ= -107.1515 XXYZ= -5.0282 YYXZ= 1.7114 ZZXY= 1.3752 N-N= 4.849397718300D+02 E-N=-2.446228691914D+03 KE= 6.240394902599D+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 0.001068295 -0.000647199 -0.000309821 2 14 0.000050682 0.000126133 -0.000008794 3 6 -0.001167249 -0.000127493 -0.000659932 4 6 0.000821534 -0.000017790 0.000314358 5 6 -0.000805555 0.000348832 0.000168724 6 1 -0.000017515 0.000098284 0.000100641 7 1 -0.000059806 -0.000076417 -0.000013227 8 1 0.000006292 -0.000100951 -0.000013883 9 1 0.000027864 0.000102288 0.000123397 10 1 0.000192138 0.000058891 0.000110129 11 1 0.000443833 -0.000061091 0.000133660 12 9 0.000005931 0.000009153 0.000014033 13 6 -0.000038906 0.000023768 0.000010856 14 6 0.000027420 -0.000010359 -0.000005410 15 1 -0.000003857 0.000003187 0.000002513 16 1 0.000002837 0.000002625 -0.000000036 17 1 -0.000010841 -0.000004886 0.000001304 18 1 0.000009400 0.000006336 0.000002211 19 1 0.000004532 -0.000002947 -0.000002803 20 1 -0.000439797 0.000130407 -0.000019241 21 1 -0.000117230 0.000139231 0.000051319 ------------------------------------------------------------------- Cartesian Forces: Max 0.001167249 RMS 0.000299471 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 484.9373604351 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-77271/392/Gau-380464.chk" B after Tr= 0.000005 0.000037 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) = -626.034847974 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 0.51681069D+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= 2.02D-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 0.89291 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 2.38644 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 -- 3.12031 3.20646 3.21784 3.23708 3.26795 Alpha virt. eigenvalues -- 3.27636 3.28707 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 5.760538 0.237975 0.014146 -0.053874 0.042896 -0.024173 2 Si 0.237975 11.529320 0.298402 -0.063164 -0.042956 0.001695 3 C 0.014146 0.298402 5.730709 0.092229 -0.067375 0.012126 4 C -0.053874 -0.063164 0.092229 5.300177 0.125790 -0.032322 5 C 0.042896 -0.042956 -0.067375 0.125790 5.383601 0.399159 6 H -0.024173 0.001695 0.012126 -0.032322 0.399159 0.608291 7 H -0.081491 0.018607 -0.009905 -0.049376 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 -0.043042 -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 -0.029641 0.267772 -0.077437 0.070893 -0.016927 -0.000994 14 C 0.042827 -0.112368 -0.003698 0.004063 -0.016761 -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 -0.000531 -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 0.396678 -0.029114 -0.001176 0.014153 -0.016245 -0.001302 21 H 0.374162 -0.010275 -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 -0.049376 0.453548 0.396412 -0.056306 -0.017745 -0.008192 5 C 0.463604 -0.054670 -0.043042 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 0.562680 -0.029998 -0.001507 11 H -0.000246 -0.010753 -0.000680 -0.029998 0.574733 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 -0.029641 0.042827 -0.001444 0.000498 -0.005014 -0.000531 2 Si 0.267772 -0.112368 -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 -0.016761 -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 5.537772 0.072692 -0.069308 -0.028793 -0.045810 0.413435 14 C 0.072692 5.339315 0.444942 0.396310 0.415646 -0.026877 15 H -0.069308 0.444942 0.547982 -0.031161 -0.031752 -0.005093 16 H -0.028793 0.396310 -0.031161 0.586911 -0.032749 -0.007437 17 H -0.045810 0.415646 -0.031752 -0.032749 0.577107 0.007494 18 H 0.413435 -0.026877 -0.005093 -0.007437 0.007494 0.572339 19 H 0.377953 -0.039621 0.007423 -0.007825 -0.005884 -0.035224 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 0.396678 0.374162 2 Si 0.001283 -0.029114 -0.010275 3 C 0.007476 -0.001176 -0.014234 4 C -0.006306 0.014153 0.013279 5 C -0.001803 -0.016245 -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 -0.035224 -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 -0.718370 2 Si 1.662720 3 C -0.680748 4 C -0.183647 5 C -0.131335 6 H 0.100158 7 H 0.111667 8 H 0.105077 9 H 0.100139 10 H 0.132314 11 H 0.114669 12 F -0.530426 13 C -0.452222 14 C -0.495865 15 H 0.139334 16 H 0.116564 17 H 0.121456 18 H 0.123969 19 H 0.120684 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 -0.474509 2 Si 1.662720 3 C -0.433765 4 C 0.021568 5 C 0.080491 12 F -0.530426 13 C -0.207569 14 C -0.118511 APT charges: 1 1 C -0.294841 2 Si 1.581129 3 C -0.290544 4 C 0.115347 5 C 0.120402 6 H -0.059317 7 H -0.040033 8 H -0.044697 9 H -0.054786 10 H -0.019755 11 H -0.002739 12 F -0.695648 13 C -0.276850 14 C 0.091104 15 H -0.007628 16 H -0.046779 17 H -0.015145 18 H -0.026060 19 H -0.013846 20 H -0.008845 21 H -0.010467 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.314153 2 Si 1.581129 3 C -0.313038 4 C 0.015864 5 C 0.021051 12 F -0.695648 13 C -0.316756 14 C 0.021551 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= -60.6601 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= -1163.5328 YYYY= -363.2789 ZZZZ= -288.9583 XXXY= -7.5295 XXXZ= 3.9205 YYYX= -6.5138 YYYZ= -8.9195 ZZZX= 2.2984 ZZZY= -3.1615 XXYY= -256.2713 XXZZ= -242.1184 YYZZ= -107.1610 XXYZ= -5.0860 YYXZ= 1.6294 ZZXY= 1.3411 N-N= 4.849373604351D+02 E-N=-2.446224049486D+03 KE= 6.240393180334D+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 -0.001061922 0.000660548 0.000317788 2 14 -0.000048029 -0.000126940 0.000009048 3 6 0.001168952 0.000109798 0.000651479 4 6 -0.000823958 0.000020408 -0.000315866 5 6 0.000800006 -0.000350518 -0.000167827 6 1 0.000017424 -0.000099778 -0.000099767 7 1 0.000059541 0.000074909 0.000012145 8 1 -0.000006233 0.000101148 0.000013493 9 1 -0.000027326 -0.000103437 -0.000124675 10 1 -0.000189692 -0.000056629 -0.000114272 11 1 -0.000444634 0.000070251 -0.000125051 12 9 -0.000006031 -0.000010069 -0.000014537 13 6 0.000038296 -0.000022983 -0.000010375 14 6 -0.000027457 0.000012013 0.000006720 15 1 0.000003549 -0.000002525 -0.000001797 16 1 -0.000002447 -0.000000674 0.000000586 17 1 0.000010375 0.000005656 0.000000007 18 1 -0.000008831 -0.000004842 -0.000002670 19 1 -0.000004091 0.000004439 0.000002663 20 1 0.000436604 -0.000139048 0.000010864 21 1 0.000115906 -0.000141730 -0.000047956 ------------------------------------------------------------------- Cartesian Forces: Max 0.001168952 RMS 0.000299302 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 484.9560707518 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-77271/392/Gau-380464.chk" B after Tr= -0.000046 0.000014 -0.000004 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) = -626.034847270 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 0.51125574D+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= 7.99D-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 -- -66.10936 -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 0.58172 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 1.93567 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 -- 2.87116 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 -- 11.54735 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 5.759962 0.238896 0.013246 -0.051301 0.041742 -0.023976 2 Si 0.238896 11.528821 0.297470 -0.063106 -0.042976 0.001702 3 C 0.013246 0.297470 5.727508 0.092692 -0.064248 0.012135 4 C -0.051301 -0.063106 0.092692 5.302823 0.121515 -0.032520 5 C 0.041742 -0.042976 -0.064248 0.121515 5.385758 0.399208 6 H -0.023976 0.001702 0.012135 -0.032520 0.399208 0.608256 7 H -0.082322 0.018810 -0.010025 -0.049808 0.464215 -0.040306 8 H -0.008386 0.014492 -0.070715 0.453883 -0.054945 -0.008779 9 H 0.018593 0.003653 -0.018828 0.396570 -0.042364 -0.000686 10 H -0.015433 -0.006263 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 0.290503 0.017518 -0.008191 -0.025320 -0.000069 13 C -0.030169 0.268494 -0.077112 0.070833 -0.017163 -0.001008 14 C 0.043346 -0.113272 -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 -0.031442 -0.010897 0.001044 0.001517 0.000008 19 H -0.000966 0.001428 0.007613 -0.006419 -0.001736 0.000031 20 H 0.396585 -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 -0.082322 -0.008386 0.018593 -0.015433 0.000982 0.049173 2 Si 0.018810 0.014492 0.003653 -0.006263 -0.034285 0.290503 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 -0.054945 -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 0.563384 -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 9.253060 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 0.043346 -0.001477 0.000493 -0.004953 -0.000460 2 Si 0.268494 -0.113272 -0.002795 0.007076 0.000073 -0.031442 3 C -0.077112 -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 5.537414 0.072617 -0.069282 -0.028790 -0.045890 0.413310 14 C 0.072617 5.340462 0.444854 0.396316 0.415721 -0.026748 15 H -0.069282 0.444854 0.547991 -0.031150 -0.031756 -0.005099 16 H -0.028790 0.396316 -0.031150 0.586868 -0.032748 -0.007444 17 H -0.045890 0.415721 -0.031756 -0.032748 0.577092 0.007492 18 H 0.413310 -0.026748 -0.005099 -0.007444 0.007492 0.572300 19 H 0.377874 -0.039686 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 0.396585 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 -0.039686 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 0.579632 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 -0.718070 2 Si 1.662369 3 C -0.679404 4 C -0.184756 5 C -0.131553 6 H 0.100183 7 H 0.111563 8 H 0.104988 9 H 0.100289 10 H 0.131757 11 H 0.114464 12 F -0.530309 13 C -0.451679 14 C -0.496321 15 H 0.139347 16 H 0.116581 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 -0.473667 2 Si 1.662369 3 C -0.433184 4 C 0.020521 5 C 0.080193 12 F -0.530309 13 C -0.207017 14 C -0.118907 APT charges: 1 1 C -0.294326 2 Si 1.581678 3 C -0.291359 4 C 0.115331 5 C 0.120410 6 H -0.059327 7 H -0.040409 8 H -0.045339 9 H -0.054221 10 H -0.019884 11 H -0.002811 12 F -0.695604 13 C -0.276799 14 C 0.091171 15 H -0.007644 16 H -0.046690 17 H -0.015162 18 H -0.026097 19 H -0.013804 20 H -0.008547 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 -0.314054 4 C 0.015771 5 C 0.020674 12 F -0.695604 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= -0.3878 Y= 0.5051 Z= -1.7673 Tot= 1.8786 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2632 YY= -57.9003 ZZ= -60.6743 XY= 0.3446 XZ= -1.9421 YZ= 1.3311 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3494 YY= 0.7123 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= 4.4261 XZZ= -1.1845 YZZ= 2.0535 YYZ= 3.0809 XYZ= 2.4148 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.2011 YYYY= -363.2902 ZZZZ= -288.9907 XXXY= -7.3497 XXXZ= 4.0078 YYYX= -6.4261 YYYZ= -8.8603 ZZZX= 2.2278 ZZZY= -3.1549 XXYY= -256.1525 XXZZ= -242.1852 YYZZ= -107.1490 XXYZ= -5.0697 YYXZ= 1.6971 ZZXY= 1.3788 N-N= 4.849560707518D+02 E-N=-2.446261113892D+03 KE= 6.240408809257D+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 -0.000279187 0.000302088 -0.000555300 2 14 0.000048138 -0.000054420 0.000052090 3 6 -0.000484972 -0.000127708 0.000503827 4 6 0.000456901 0.000426125 -0.001288300 5 6 -0.000117527 -0.000474704 0.001275804 6 1 0.000079031 -0.000068710 -0.000159234 7 1 -0.000117561 0.000189968 0.000137048 8 1 -0.000170121 -0.000082573 -0.000175133 9 1 0.000066683 -0.000006209 0.000165875 10 1 0.000434672 -0.000154532 0.000122096 11 1 -0.000167686 0.000146032 -0.000112971 12 9 -0.000004378 0.000048091 -0.000035129 13 6 0.000043345 -0.000034144 -0.000020998 14 6 -0.000049144 0.000030657 0.000030295 15 1 0.000010465 0.000002626 -0.000001863 16 1 -0.000009902 -0.000009584 -0.000004520 17 1 0.000018750 0.000010108 0.000002206 18 1 -0.000021789 -0.000010689 -0.000008428 19 1 -0.000007364 -0.000004652 0.000000235 20 1 -0.000186613 -0.000051725 0.000047730 21 1 0.000458260 -0.000076045 0.000024668 ------------------------------------------------------------------- Cartesian Forces: Max 0.001288300 RMS 0.000300005 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 484.9210111733 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-77271/392/Gau-380464.chk" B after Tr= 0.000046 -0.000014 0.000004 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) = -626.034847271 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 0.52177305D+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= 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 -- -66.10924 -24.64786 -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 0.37661 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 1.08571 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 1.31079 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 1.88342 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 2.27174 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 3.32965 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 5.762300 0.238585 0.015084 -0.056118 0.042735 -0.024421 2 Si 0.238585 11.529741 0.297965 -0.063431 -0.042678 0.001775 3 C 0.015084 0.297965 5.731792 0.092842 -0.069703 0.012185 4 C -0.056118 -0.063431 0.092842 5.299449 0.129154 -0.032717 5 C 0.042735 -0.042678 -0.069703 0.129154 5.380604 0.399095 6 H -0.024421 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 0.014131 -0.069341 0.452912 -0.054150 -0.008759 9 H 0.018959 0.003682 -0.018934 0.396255 -0.042883 -0.000711 10 H -0.015056 -0.006915 0.400647 -0.055859 0.020190 -0.000144 11 H 0.000929 -0.034142 0.383528 -0.018355 0.013681 -0.000187 12 F 0.049311 0.290435 0.017087 -0.008185 -0.025421 -0.000071 13 C -0.029943 0.267496 -0.077702 0.071214 -0.017084 -0.000988 14 C 0.042717 -0.112225 -0.003355 0.003617 -0.016392 -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 -0.006246 -0.001801 0.000031 20 H 0.396330 -0.029262 -0.001344 0.014287 -0.015783 -0.001320 21 H 0.373498 -0.010678 -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 0.014131 0.003682 -0.006915 -0.034142 0.290435 3 C -0.009613 -0.069341 -0.018934 0.400647 0.383528 0.017087 4 C -0.049263 0.452912 0.396255 -0.055859 -0.018355 -0.008185 5 C 0.463519 -0.054150 -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 0.604116 -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 0.562708 -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 9.253342 13 C 0.000835 -0.001122 -0.001470 -0.001258 0.001449 -0.023489 14 C -0.000691 -0.000117 0.000352 -0.001733 0.002824 -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 -0.029943 0.042717 -0.001415 0.000505 -0.005089 -0.000534 2 Si 0.267496 -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 -0.016392 -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 0.002824 0.000005 -0.000015 0.000015 0.001407 12 F -0.023489 -0.020099 0.003297 -0.000235 -0.000507 -0.003723 13 C 5.538401 0.072953 -0.069370 -0.028753 -0.045691 0.413502 14 C 0.072953 5.338395 0.445066 0.396240 0.415558 -0.026787 15 H -0.069370 0.445066 0.547954 -0.031160 -0.031766 -0.005091 16 H -0.028753 0.396240 -0.031160 0.586937 -0.032754 -0.007433 17 H -0.045691 0.415558 -0.031766 -0.032754 0.577189 0.007484 18 H 0.413502 -0.026787 -0.005091 -0.007433 0.007484 0.572197 19 H 0.377926 -0.039579 0.007422 -0.007829 -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 -0.010678 3 C 0.007381 -0.001344 -0.014038 4 C -0.006246 0.014287 0.013172 5 C -0.001801 -0.015783 -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 -0.039579 0.001967 -0.002975 15 H 0.007422 0.000072 0.000086 16 H -0.007829 0.000009 -0.000101 17 H -0.005887 -0.000200 0.000605 18 H -0.035209 -0.000100 -0.000047 19 H 0.579620 0.000099 -0.000073 20 H 0.000099 0.561187 -0.031747 21 H -0.000073 -0.031747 0.577920 Mulliken charges: 1 1 C -0.718268 2 Si 1.662952 3 C -0.681629 4 C -0.183120 5 C -0.131249 6 H 0.100007 7 H 0.111715 8 H 0.105207 9 H 0.100139 10 H 0.132172 11 H 0.114435 12 F -0.530489 13 C -0.452637 14 C -0.495581 15 H 0.139350 16 H 0.116573 17 H 0.121379 18 H 0.124035 19 H 0.120693 20 H 0.121321 21 H 0.122996 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473952 2 Si 1.662952 3 C -0.435021 4 C 0.022225 5 C 0.080473 12 F -0.530489 13 C -0.207909 14 C -0.118279 APT charges: 1 1 C -0.294028 2 Si 1.580639 3 C -0.291024 4 C 0.115200 5 C 0.120518 6 H -0.059894 7 H -0.039444 8 H -0.044365 9 H -0.054741 10 H -0.019663 11 H -0.003018 12 F -0.695695 13 C -0.276828 14 C 0.091105 15 H -0.007630 16 H -0.046815 17 H -0.015178 18 H -0.026038 19 H -0.013870 20 H -0.008777 21 H -0.010453 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313259 2 Si 1.580639 3 C -0.313705 4 C 0.016093 5 C 0.021179 12 F -0.695695 13 C -0.316735 14 C 0.021483 Electronic spatial extent (au): = 1312.7837 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3877 Y= 0.5035 Z= -1.7664 Tot= 1.8773 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2847 YY= -57.9252 ZZ= -60.6387 XY= 0.3453 XZ= -1.9493 YZ= 1.3180 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3315 YY= 0.6910 ZZ= -2.0225 XY= 0.3453 XZ= -1.9493 YZ= 1.3180 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1230 YYY= -6.4932 ZZZ= 4.9750 XYY= 2.1551 XXY= -3.2571 XXZ= 4.4583 XZZ= -1.2845 YZZ= 2.0620 YYZ= 3.1102 XYZ= 2.3958 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.6540 YYYY= -363.4907 ZZZZ= -288.9640 XXXY= -7.4457 XXXZ= 3.9239 YYYX= -6.3236 YYYZ= -8.9732 ZZZX= 2.3111 ZZZY= -3.1335 XXYY= -256.3293 XXZZ= -242.0091 YYZZ= -107.1630 XXYZ= -5.0443 YYXZ= 1.6439 ZZXY= 1.3375 N-N= 4.849210111733D+02 E-N=-2.446191551349D+03 KE= 6.240379254010D+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 0.000281593 -0.000297220 0.000550563 2 14 -0.000047663 0.000053843 -0.000052556 3 6 0.000484058 0.000120759 -0.000500892 4 6 -0.000459556 -0.000426389 0.001285447 5 6 0.000112739 0.000475873 -0.001273547 6 1 -0.000078090 0.000064872 0.000161275 7 1 0.000117466 -0.000190279 -0.000138550 8 1 0.000169685 0.000081959 0.000174846 9 1 -0.000064169 0.000006538 -0.000167686 10 1 -0.000430778 0.000156828 -0.000129173 11 1 0.000168342 -0.000144999 0.000113541 12 9 0.000004432 -0.000048983 0.000034809 13 6 -0.000043930 0.000034750 0.000021502 14 6 0.000049110 -0.000029040 -0.000028994 15 1 -0.000010775 -0.000001960 0.000002576 16 1 0.000010297 0.000011562 0.000005077 17 1 -0.000019203 -0.000009320 -0.000000900 18 1 0.000022401 0.000012206 0.000007941 19 1 0.000007805 0.000006164 -0.000000379 20 1 0.000185782 0.000050570 -0.000047574 21 1 -0.000459548 0.000072266 -0.000017324 ------------------------------------------------------------------- Cartesian Forces: Max 0.001285447 RMS 0.000299389 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 484.9389769529 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-77271/392/Gau-380464.chk" B after Tr= -0.000003 0.000014 -0.000015 Rot= 1.000000 0.000020 -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 0.51671409D+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= 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 -- -66.10928 -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 -1.16470 -0.80778 -0.76044 Alpha occ. eigenvalues -- -0.71205 -0.65212 -0.62027 -0.57009 -0.51455 Alpha occ. eigenvalues -- -0.47209 -0.46753 -0.44927 -0.44087 -0.43050 Alpha occ. eigenvalues -- -0.41327 -0.40900 -0.39092 -0.37090 -0.36565 Alpha occ. eigenvalues -- -0.35572 -0.35476 -0.34016 -0.33070 -0.28823 Alpha occ. eigenvalues -- -0.28368 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 0.18158 0.20070 0.20543 0.20809 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 0.33463 Alpha virt. eigenvalues -- 0.33964 0.35546 0.36181 0.36947 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 0.57302 0.58159 0.60237 0.60975 Alpha virt. eigenvalues -- 0.62160 0.62982 0.63704 0.63855 0.65074 Alpha virt. eigenvalues -- 0.66337 0.67069 0.67326 0.70556 0.70848 Alpha virt. eigenvalues -- 0.71911 0.72291 0.73430 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 1.05354 1.06669 1.08570 1.09023 Alpha virt. eigenvalues -- 1.13124 1.14725 1.15543 1.18213 1.18946 Alpha virt. eigenvalues -- 1.23305 1.23892 1.25454 1.27070 1.28447 Alpha virt. eigenvalues -- 1.29370 1.31082 1.32946 1.35470 1.36878 Alpha virt. eigenvalues -- 1.38140 1.38571 1.39955 1.43559 1.44073 Alpha virt. eigenvalues -- 1.46105 1.47697 1.48713 1.51031 1.52506 Alpha virt. eigenvalues -- 1.57112 1.65079 1.68294 1.69449 1.72901 Alpha virt. eigenvalues -- 1.73821 1.78011 1.80027 1.80562 1.82424 Alpha virt. eigenvalues -- 1.84296 1.86689 1.87289 1.88364 1.89861 Alpha virt. eigenvalues -- 1.91678 1.93596 1.98012 1.99872 2.02071 Alpha virt. eigenvalues -- 2.02916 2.07590 2.09210 2.12030 2.14110 Alpha virt. eigenvalues -- 2.16179 2.18127 2.19666 2.21542 2.22839 Alpha virt. eigenvalues -- 2.23680 2.25761 2.27148 2.28557 2.30693 Alpha virt. eigenvalues -- 2.32565 2.33634 2.35011 2.37556 2.38634 Alpha virt. eigenvalues -- 2.39572 2.42696 2.43780 2.46406 2.47328 Alpha virt. eigenvalues -- 2.51799 2.56403 2.57191 2.60912 2.64458 Alpha virt. eigenvalues -- 2.70406 2.73806 2.75549 2.76780 2.78117 Alpha virt. eigenvalues -- 2.80010 2.80963 2.81555 2.83499 2.84814 Alpha virt. eigenvalues -- 2.87106 2.90103 2.91209 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 3.41834 3.44010 3.44765 3.47390 Alpha virt. eigenvalues -- 3.49536 3.51052 3.52572 3.54728 3.55440 Alpha virt. eigenvalues -- 3.55903 3.58768 3.60678 3.60855 3.63614 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 -- 4.18898 4.19720 4.21135 4.23250 4.23772 Alpha virt. eigenvalues -- 4.27803 4.31085 4.39694 4.41648 4.42220 Alpha virt. eigenvalues -- 4.46386 5.97215 6.40395 6.43811 6.49441 Alpha virt. eigenvalues -- 9.10158 9.10300 9.23276 9.27071 9.46465 Alpha virt. eigenvalues -- 11.54706 11.66526 11.74061 23.85187 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 5.760751 0.238879 0.013811 -0.053360 0.042869 -0.024269 2 Si 0.238879 11.529136 0.297920 -0.063539 -0.042741 0.001743 3 C 0.013811 0.297920 5.729346 0.092869 -0.066836 0.012183 4 C -0.053360 -0.063539 0.092869 5.301508 0.124819 -0.032639 5 C 0.042869 -0.042741 -0.066836 0.124819 5.382765 0.399237 6 H -0.024269 0.001743 0.012183 -0.032639 0.399237 0.608615 7 H -0.081774 0.018606 -0.009754 -0.049627 0.463891 -0.040302 8 H -0.008238 0.014270 -0.069990 0.453364 -0.054549 -0.008773 9 H 0.018764 0.003690 -0.019038 0.396508 -0.042592 -0.000698 10 H -0.015238 -0.006602 0.400750 -0.056217 0.020230 -0.000147 11 H 0.000980 -0.034258 0.383717 -0.018241 0.013577 -0.000185 12 F 0.049071 0.290452 0.017391 -0.008223 -0.025262 -0.000070 13 C -0.029791 0.267668 -0.076869 0.070888 -0.017351 -0.001018 14 C 0.042835 -0.112417 -0.003886 0.004221 -0.016570 -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 -0.000524 -0.031269 -0.010860 0.001009 0.001534 0.000008 19 H -0.000894 0.001327 0.007511 -0.006364 -0.001805 0.000032 20 H 0.396518 -0.029312 -0.001295 0.014156 -0.015686 -0.001319 21 H 0.373787 -0.010480 -0.014280 0.013333 -0.035367 -0.012374 7 8 9 10 11 12 1 C -0.081774 -0.008238 0.018764 -0.015238 0.000980 0.049071 2 Si 0.018606 0.014270 0.003690 -0.006602 -0.034258 0.290452 3 C -0.009754 -0.069990 -0.019038 0.400750 0.383717 0.017391 4 C -0.049627 0.453364 0.396508 -0.056217 -0.018241 -0.008223 5 C 0.463891 -0.054549 -0.042592 0.020230 0.013577 -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 0.604624 -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 0.562948 -0.030066 -0.001553 11 H -0.000246 -0.010797 -0.000670 -0.030066 0.575069 0.000667 12 F -0.000653 -0.000154 -0.000045 -0.001553 0.000667 9.253464 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 -0.020101 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 0.042835 -0.001423 0.000494 -0.005013 -0.000524 2 Si 0.267668 -0.112417 -0.002896 0.007059 0.000095 -0.031269 3 C -0.076869 -0.003886 -0.000604 0.000729 -0.002030 -0.010860 4 C 0.070888 0.004221 -0.000455 0.000308 -0.000492 0.001009 5 C -0.017351 -0.016570 -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 -0.020101 0.003259 -0.000232 -0.000514 -0.003710 13 C 5.535997 0.074097 -0.068303 -0.028867 -0.046842 0.413900 14 C 0.074097 5.338070 0.444424 0.396331 0.416257 -0.027637 15 H -0.068303 0.444424 0.547561 -0.031095 -0.031757 -0.005089 16 H -0.028867 0.396331 -0.031095 0.586980 -0.032842 -0.007479 17 H -0.046842 0.416257 -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 -0.038923 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 -0.000894 0.396518 0.373787 2 Si 0.001327 -0.029312 -0.010480 3 C 0.007511 -0.001295 -0.014280 4 C -0.006364 0.014156 0.013333 5 C -0.001805 -0.015686 -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 -0.038923 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 0.579503 0.000100 -0.000072 20 H 0.000100 0.560959 -0.031794 21 H -0.000072 -0.031794 0.577977 Mulliken charges: 1 1 C -0.718235 2 Si 1.662668 3 C -0.680785 4 C -0.183826 5 C -0.131574 6 H 0.100115 7 H 0.111660 8 H 0.105102 9 H 0.100238 10 H 0.132009 11 H 0.114505 12 F -0.530479 13 C -0.451583 14 C -0.496166 15 H 0.139340 16 H 0.116587 17 H 0.121383 18 H 0.123961 19 H 0.120637 20 H 0.121438 21 H 0.123007 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473790 2 Si 1.662668 3 C -0.434271 4 C 0.021514 5 C 0.080201 12 F -0.530479 13 C -0.206985 14 C -0.118857 APT charges: 1 1 C -0.294144 2 Si 1.580915 3 C -0.291144 4 C 0.115217 5 C 0.120434 6 H -0.059580 7 H -0.039914 8 H -0.044839 9 H -0.054462 10 H -0.019714 11 H -0.002890 12 F -0.695749 13 C -0.276728 14 C 0.091223 15 H -0.007178 16 H -0.046821 17 H -0.015583 18 H -0.026120 19 H -0.013801 20 H -0.008607 21 H -0.010514 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313265 2 Si 1.580915 3 C -0.313748 4 C 0.015916 5 C 0.020940 12 F -0.695749 13 C -0.316649 14 C 0.021641 Electronic spatial extent (au): = 1312.7397 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3891 Y= 0.5055 Z= -1.7673 Tot= 1.8789 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2694 YY= -57.9250 ZZ= -60.6505 XY= 0.3425 XZ= -1.9356 YZ= 1.3267 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3456 YY= 0.6900 ZZ= -2.0355 XY= 0.3425 XZ= -1.9356 YZ= 1.3267 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1390 YYY= -6.4732 ZZZ= 4.9869 XYY= 2.0830 XXY= -3.2866 XXZ= 4.4805 XZZ= -1.2328 YZZ= 2.0593 YYZ= 3.1049 XYZ= 2.4126 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.3230 YYYY= -363.4057 ZZZZ= -288.9922 XXXY= -7.4145 XXXZ= 4.0818 YYYX= -6.4127 YYYZ= -8.9360 ZZZX= 2.2747 ZZZY= -3.1283 XXYY= -256.2807 XXZZ= -242.0770 YYZZ= -107.1510 XXYZ= -5.0326 YYXZ= 1.6697 ZZXY= 1.3704 N-N= 4.849389769529D+02 E-N=-2.446227441218D+03 KE= 6.240394494881D+02 Exact polarizability: 108.091 0.773 88.503 -0.626 2.809 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 0.000067939 -0.000031793 -0.000072862 2 14 0.000144565 -0.000199977 0.000136471 3 6 0.000122563 0.000087360 -0.000047243 4 6 -0.000049173 -0.000093975 -0.000022956 5 6 0.000012922 0.000075017 0.000130477 6 1 -0.000034108 -0.000031980 -0.000018388 7 1 -0.000026188 -0.000005718 -0.000000656 8 1 0.000035023 -0.000060674 -0.000013983 9 1 -0.000040663 0.000077999 0.000010736 10 1 -0.000038398 0.000016519 -0.000016423 11 1 -0.000014412 -0.000007557 0.000000491 12 9 -0.000030453 0.000020967 0.000003706 13 6 0.000146839 -0.000757336 0.000650815 14 6 -0.000445040 0.001036626 -0.000927656 15 1 -0.000195053 -0.000275457 -0.000113224 16 1 0.000102384 -0.000138518 0.000143047 17 1 0.000211936 0.000156271 0.000224634 18 1 -0.000487692 -0.000231280 -0.000088083 19 1 0.000555345 0.000350049 0.000013663 20 1 -0.000026082 -0.000002832 0.000003900 21 1 -0.000012255 0.000016290 0.000003532 ------------------------------------------------------------------- Cartesian Forces: Max 0.001036626 RMS 0.000262760 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 484.9380909271 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-77271/392/Gau-380464.chk" B after Tr= 0.000003 -0.000014 0.000015 Rot= 1.000000 -0.000020 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) = -626.034846606 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 0.51653147D+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= 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 -24.64794 -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 -1.16485 -0.80770 -0.76044 Alpha occ. eigenvalues -- -0.71201 -0.65208 -0.62026 -0.57004 -0.51465 Alpha occ. eigenvalues -- -0.47204 -0.46750 -0.44921 -0.44094 -0.43054 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 -- -0.28376 Alpha virt. eigenvalues -- -0.00748 0.00508 0.01396 0.01891 0.03327 Alpha virt. eigenvalues -- 0.03658 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 0.24358 0.24929 Alpha virt. eigenvalues -- 0.25710 0.26258 0.26755 0.28076 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 0.47215 0.48911 Alpha virt. eigenvalues -- 0.51206 0.51345 0.52118 0.54718 0.55205 Alpha virt. eigenvalues -- 0.55732 0.57288 0.58143 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 -- 0.83240 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 1.05325 1.06664 1.08557 1.09058 Alpha virt. eigenvalues -- 1.13124 1.14712 1.15511 1.18241 1.18953 Alpha virt. eigenvalues -- 1.23329 1.23890 1.25439 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 1.47671 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 1.80521 1.82434 Alpha virt. eigenvalues -- 1.84288 1.86695 1.87262 1.88378 1.89892 Alpha virt. eigenvalues -- 1.91685 1.93530 1.98039 1.99896 2.02064 Alpha virt. eigenvalues -- 2.02901 2.07616 2.09204 2.11970 2.14055 Alpha virt. eigenvalues -- 2.16115 2.18080 2.19701 2.21557 2.22866 Alpha virt. eigenvalues -- 2.23707 2.25741 2.27146 2.28597 2.30692 Alpha virt. eigenvalues -- 2.32589 2.33652 2.35006 2.37599 2.38632 Alpha virt. eigenvalues -- 2.39634 2.42695 2.43617 2.46605 2.47274 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 3.55519 Alpha virt. eigenvalues -- 3.55928 3.58784 3.60680 3.60852 3.63592 Alpha virt. eigenvalues -- 3.65319 3.65858 3.69919 3.72955 3.73938 Alpha virt. eigenvalues -- 3.80109 3.81743 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 4.42200 Alpha virt. eigenvalues -- 4.46334 5.97241 6.40386 6.43802 6.49429 Alpha virt. eigenvalues -- 9.10145 9.10292 9.23264 9.27067 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 5.761493 0.238589 0.014517 -0.054062 0.041622 -0.024124 2 Si 0.238589 11.529436 0.297526 -0.063000 -0.042911 0.001732 3 C 0.014517 0.297526 5.729861 0.092717 -0.067122 0.012132 4 C -0.054062 -0.063000 0.092717 5.300692 0.125866 -0.032590 5 C 0.041622 -0.042911 -0.067122 0.125866 5.383563 0.399062 6 H -0.024124 0.001732 0.012132 -0.032590 0.399062 0.608665 7 H -0.081731 0.018639 -0.009878 -0.049446 0.463844 -0.040315 8 H -0.008235 0.014351 -0.070058 0.453431 -0.054545 -0.008765 9 H 0.018785 0.003645 -0.018723 0.396317 -0.042649 -0.000699 10 H -0.015250 -0.006579 0.400870 -0.056349 0.020187 -0.000147 11 H 0.000929 -0.034169 0.383674 -0.018257 0.013625 -0.000186 12 F 0.049416 0.290487 0.017219 -0.008155 -0.025481 -0.000069 13 C -0.030305 0.268265 -0.077948 0.071162 -0.016901 -0.000978 14 C 0.043216 -0.113060 -0.003576 0.004030 -0.016982 -0.000156 15 H -0.001469 -0.002805 -0.000638 -0.000460 -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 -0.031584 -0.010982 0.001058 0.001521 0.000008 19 H -0.000903 0.001355 0.007483 -0.006302 -0.001732 0.000030 20 H 0.396400 -0.029283 -0.001273 0.014147 -0.015639 -0.001318 21 H 0.374213 -0.010511 -0.014305 0.013421 -0.035534 -0.012362 7 8 9 10 11 12 1 C -0.081731 -0.008235 0.018785 -0.015250 0.000929 0.049416 2 Si 0.018639 0.014351 0.003645 -0.006579 -0.034169 0.290487 3 C -0.009878 -0.070058 -0.018723 0.400870 0.383674 0.017219 4 C -0.049446 0.453431 0.396317 -0.056349 -0.018257 -0.008155 5 C 0.463844 -0.054545 -0.042649 0.020187 0.013625 -0.025481 6 H -0.040315 -0.008765 -0.000699 -0.000147 -0.000186 -0.000069 7 H 0.588020 0.007962 -0.007837 0.000817 -0.000245 -0.000649 8 H 0.007962 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 0.563137 -0.030112 -0.001541 11 H -0.000245 -0.010814 -0.000669 -0.030112 0.575172 0.000671 12 F -0.000649 -0.000154 -0.000046 -0.001541 0.000671 9.252940 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 0.007509 0.001013 -0.000134 -0.000136 -0.000176 0.000630 13 14 15 16 17 18 1 C -0.030305 0.043216 -0.001469 0.000505 -0.005028 -0.000470 2 Si 0.268265 -0.113060 -0.002805 0.007070 0.000129 -0.031584 3 C -0.077948 -0.003576 -0.000638 0.000728 -0.001973 -0.010982 4 C 0.071162 0.004030 -0.000460 0.000306 -0.000486 0.001058 5 C -0.016901 -0.016982 -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 5.539926 0.071499 -0.070355 -0.028680 -0.044748 0.412891 14 C 0.071499 5.340765 0.445492 0.396225 0.415026 -0.025898 15 H -0.070355 0.445492 0.548387 -0.031215 -0.031764 -0.005101 16 H -0.028680 0.396225 -0.031215 0.586823 -0.032661 -0.007398 17 H -0.044748 0.415026 -0.031764 -0.032661 0.576627 0.007394 18 H 0.412891 -0.025898 -0.005101 -0.007398 0.007394 0.572059 19 H 0.378343 -0.040347 0.007523 -0.007861 -0.005901 -0.035217 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 0.396400 0.374213 2 Si 0.001355 -0.029283 -0.010511 3 C 0.007483 -0.001273 -0.014305 4 C -0.006302 0.014147 0.013421 5 C -0.001732 -0.015639 -0.035534 6 H 0.000030 -0.001318 -0.012362 7 H 0.000001 -0.008456 0.007509 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 -0.040347 0.001928 -0.002783 15 H 0.007523 0.000074 0.000086 16 H -0.007861 0.000009 -0.000100 17 H -0.005901 -0.000202 0.000586 18 H -0.035217 -0.000101 -0.000044 19 H 0.579757 0.000100 -0.000061 20 H 0.000100 0.561154 -0.031836 21 H -0.000061 -0.031836 0.577987 Mulliken charges: 1 1 C -0.718108 2 Si 1.662676 3 C -0.680252 4 C -0.184038 5 C -0.131224 6 H 0.100071 7 H 0.111616 8 H 0.105091 9 H 0.100186 10 H 0.131917 11 H 0.114393 12 F -0.530320 13 C -0.452750 14 C -0.495756 15 H 0.139362 16 H 0.116572 17 H 0.121488 18 H 0.124085 19 H 0.120721 20 H 0.121314 21 H 0.122956 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473837 2 Si 1.662676 3 C -0.433941 4 C 0.021239 5 C 0.080464 12 F -0.530320 13 C -0.207944 14 C -0.118335 APT charges: 1 1 C -0.294203 2 Si 1.581404 3 C -0.291231 4 C 0.115311 5 C 0.120492 6 H -0.059644 7 H -0.039938 8 H -0.044865 9 H -0.054502 10 H -0.019836 11 H -0.002940 12 F -0.695552 13 C -0.276923 14 C 0.091054 15 H -0.008092 16 H -0.046682 17 H -0.014753 18 H -0.026009 19 H -0.013864 20 H -0.008718 21 H -0.010509 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313429 2 Si 1.581404 3 C -0.314006 4 C 0.015943 5 C 0.020910 12 F -0.695552 13 C -0.316797 14 C 0.021527 Electronic spatial extent (au): = 1312.7668 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3864 Y= 0.5031 Z= -1.7665 Tot= 1.8770 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2786 YY= -57.9004 ZZ= -60.6626 XY= 0.3475 XZ= -1.9558 YZ= 1.3223 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3353 YY= 0.7135 ZZ= -2.0487 XY= 0.3475 XZ= -1.9558 YZ= 1.3223 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0390 YYY= -6.4616 ZZZ= 4.9994 XYY= 2.1574 XXY= -3.2540 XXZ= 4.4042 XZZ= -1.2367 YZZ= 2.0562 YYZ= 3.0862 XYZ= 2.3980 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.5328 YYYY= -363.3737 ZZZZ= -288.9642 XXXY= -7.3800 XXXZ= 3.8504 YYYX= -6.3361 YYYZ= -8.8979 ZZZX= 2.2651 ZZZY= -3.1604 XXYY= -256.2014 XXZZ= -242.1182 YYZZ= -107.1606 XXYZ= -5.0819 YYXZ= 1.6717 ZZXY= 1.3463 N-N= 4.849380909271D+02 E-N=-2.446225186033D+03 KE= 6.240393405831D+02 Exact polarizability: 108.061 0.785 88.517 -0.641 2.803 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 -0.000068449 0.000030657 0.000073239 2 14 -0.000143708 0.000200018 -0.000136466 3 6 -0.000122047 -0.000087125 0.000045415 4 6 0.000049756 0.000093459 0.000023179 5 6 -0.000014111 -0.000075503 -0.000130253 6 1 0.000033812 0.000030482 0.000019065 7 1 0.000026039 0.000004052 0.000000036 8 1 -0.000034630 0.000060980 0.000013135 9 1 0.000040846 -0.000079046 -0.000011841 10 1 0.000039028 -0.000017759 0.000015261 11 1 0.000015344 0.000007674 -0.000001944 12 9 0.000030338 -0.000021848 -0.000003896 13 6 -0.000151592 0.000749793 -0.000664489 14 6 0.000451955 -0.001028573 0.000932469 15 1 0.000193928 0.000278530 0.000110438 16 1 -0.000104743 0.000141009 -0.000139756 17 1 -0.000210439 -0.000159151 -0.000221977 18 1 0.000484471 0.000239602 0.000086126 19 1 -0.000552580 -0.000353375 -0.000002735 20 1 0.000025226 0.000002206 -0.000002359 21 1 0.000011556 -0.000016082 -0.000002649 ------------------------------------------------------------------- Cartesian Forces: Max 0.001028573 RMS 0.000262932 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 484.9360911508 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-77271/392/Gau-380464.chk" B after Tr= -0.000080 -0.000059 0.000000 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) = -626.034846409 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 0.51366971D+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= 2.66D-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 -- -10.16088 -10.15276 -10.15263 -5.27923 -3.64002 Alpha occ. eigenvalues -- -3.63654 -3.63581 -1.16477 -0.80776 -0.76048 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 -0.34010 -0.33066 -0.28768 Alpha occ. eigenvalues -- -0.28370 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 0.24945 Alpha virt. eigenvalues -- 0.25712 0.26262 0.26756 0.28082 0.29518 Alpha virt. eigenvalues -- 0.30321 0.30500 0.30912 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 0.43498 Alpha virt. eigenvalues -- 0.44421 0.46194 0.46696 0.47211 0.48901 Alpha virt. eigenvalues -- 0.51229 0.51360 0.52142 0.54720 0.55180 Alpha virt. eigenvalues -- 0.55721 0.57273 0.58148 0.60236 0.60986 Alpha virt. eigenvalues -- 0.62172 0.62993 0.63679 0.63857 0.65070 Alpha virt. eigenvalues -- 0.66340 0.67086 0.67330 0.70524 0.70847 Alpha virt. eigenvalues -- 0.71901 0.72320 0.73399 0.74259 0.75127 Alpha virt. eigenvalues -- 0.75428 0.76388 0.77458 0.80271 0.80932 Alpha virt. eigenvalues -- 0.83202 0.85900 0.86620 0.88224 0.89227 Alpha virt. eigenvalues -- 0.92213 0.93920 0.95530 0.97464 0.98447 Alpha virt. eigenvalues -- 1.04042 1.05362 1.06694 1.08568 1.09092 Alpha virt. eigenvalues -- 1.13143 1.14743 1.15537 1.18235 1.18950 Alpha virt. eigenvalues -- 1.23241 1.23895 1.25451 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 1.47676 1.48663 1.51041 1.52493 Alpha virt. eigenvalues -- 1.57133 1.65079 1.68310 1.69476 1.72941 Alpha virt. eigenvalues -- 1.73715 1.77911 1.79988 1.80544 1.82417 Alpha virt. eigenvalues -- 1.84312 1.86665 1.87246 1.88393 1.89879 Alpha virt. eigenvalues -- 1.91704 1.93568 1.98291 1.99855 2.02088 Alpha virt. eigenvalues -- 2.02974 2.07649 2.09216 2.12038 2.14058 Alpha virt. eigenvalues -- 2.16117 2.18173 2.19661 2.21543 2.22842 Alpha virt. eigenvalues -- 2.23722 2.25780 2.27142 2.28578 2.30691 Alpha virt. eigenvalues -- 2.32530 2.33656 2.35014 2.37549 2.38582 Alpha virt. eigenvalues -- 2.39607 2.42710 2.43654 2.46550 2.47290 Alpha virt. eigenvalues -- 2.51795 2.56390 2.57179 2.60839 2.64352 Alpha virt. eigenvalues -- 2.70396 2.73804 2.75538 2.76798 2.78117 Alpha virt. eigenvalues -- 2.80044 2.80970 2.81563 2.83505 2.84890 Alpha virt. eigenvalues -- 2.87125 2.90111 2.91215 2.98228 3.03612 Alpha virt. eigenvalues -- 3.11932 3.20577 3.21801 3.23635 3.26771 Alpha virt. eigenvalues -- 3.27559 3.28716 3.29506 3.32885 3.35946 Alpha virt. eigenvalues -- 3.40623 3.41905 3.43967 3.44682 3.47438 Alpha virt. eigenvalues -- 3.49542 3.51083 3.52515 3.54734 3.55448 Alpha virt. eigenvalues -- 3.55899 3.58743 3.60674 3.60843 3.63579 Alpha virt. eigenvalues -- 3.65312 3.65844 3.69904 3.72941 3.73929 Alpha virt. eigenvalues -- 3.80061 3.81738 3.85908 3.90912 3.93795 Alpha virt. eigenvalues -- 4.18900 4.19704 4.21171 4.23192 4.23728 Alpha virt. eigenvalues -- 4.27804 4.31085 4.39747 4.41799 4.42223 Alpha virt. eigenvalues -- 4.46393 5.97198 6.40390 6.43806 6.49437 Alpha virt. eigenvalues -- 9.10150 9.10295 9.23269 9.27039 9.46475 Alpha virt. eigenvalues -- 11.54717 11.66513 11.74014 23.85190 23.89562 Alpha virt. eigenvalues -- 23.96527 23.99473 24.01462 24.04335 66.89340 Alpha virt. eigenvalues -- 141.47420 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.760774 0.238606 0.013615 -0.053254 0.041980 -0.024245 2 Si 0.238606 11.531025 0.297566 -0.063138 -0.043017 0.001774 3 C 0.013615 0.297566 5.730548 0.092318 -0.066857 0.012125 4 C -0.053254 -0.063138 0.092318 5.301388 0.125182 -0.032631 5 C 0.041980 -0.043017 -0.066857 0.125182 5.383581 0.399195 6 H -0.024245 0.001774 0.012125 -0.032631 0.399195 0.608650 7 H -0.081748 0.018606 -0.009734 -0.049649 0.463887 -0.040294 8 H -0.008201 0.014255 -0.069920 0.453383 -0.054629 -0.008779 9 H 0.018725 0.003679 -0.019002 0.396358 -0.042433 -0.000698 10 H -0.015242 -0.006656 0.400734 -0.056133 0.020201 -0.000147 11 H 0.000949 -0.034204 0.383651 -0.018213 0.013608 -0.000185 12 F 0.049345 0.290255 0.017175 -0.008168 -0.025374 -0.000069 13 C -0.030142 0.269394 -0.077648 0.070993 -0.016960 -0.000990 14 C 0.043123 -0.112830 -0.003746 0.004092 -0.016815 -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 0.000001 -0.001986 -0.000497 0.001963 0.000007 18 H -0.000496 -0.031762 -0.010906 0.001002 0.001573 0.000008 19 H -0.000878 0.000971 0.007533 -0.006347 -0.001819 0.000032 20 H 0.396510 -0.029343 -0.001297 0.014159 -0.015679 -0.001318 21 H 0.374219 -0.010529 -0.014185 0.013258 -0.035486 -0.012372 7 8 9 10 11 12 1 C -0.081748 -0.008201 0.018725 -0.015242 0.000949 0.049345 2 Si 0.018606 0.014255 0.003679 -0.006656 -0.034204 0.290255 3 C -0.009734 -0.069920 -0.019002 0.400734 0.383651 0.017175 4 C -0.049649 0.453383 0.396358 -0.056133 -0.018213 -0.008168 5 C 0.463887 -0.054629 -0.042433 0.020201 0.013608 -0.025374 6 H -0.040294 -0.008779 -0.000698 -0.000147 -0.000185 -0.000069 7 H 0.588051 0.007976 -0.007833 0.000813 -0.000246 -0.000652 8 H 0.007976 0.604608 -0.040324 0.007600 -0.010792 -0.000154 9 H -0.007833 -0.040324 0.604936 -0.011541 -0.000669 -0.000046 10 H 0.000813 0.007600 -0.011541 0.562911 -0.030079 -0.001534 11 H -0.000246 -0.010792 -0.000669 -0.030079 0.575102 0.000673 12 F -0.000652 -0.000154 -0.000046 -0.001534 0.000673 9.253274 13 C 0.000828 -0.001122 -0.001458 -0.001219 0.001392 -0.023704 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 -0.008452 -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 -0.030142 0.043123 -0.001452 0.000505 -0.004996 -0.000496 2 Si 0.269394 -0.112830 -0.002989 0.007145 0.000001 -0.031762 3 C -0.077648 -0.003746 -0.000630 0.000734 -0.001986 -0.010906 4 C 0.070993 0.004092 -0.000455 0.000310 -0.000497 0.001002 5 C -0.016960 -0.016815 -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 -0.001122 -0.000121 0.000003 -0.000001 0.000010 0.000058 9 H -0.001458 0.000349 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001219 -0.001725 0.000006 0.000004 0.000001 0.000027 11 H 0.001392 0.002846 0.000005 -0.000016 0.000015 0.001427 12 F -0.023704 -0.019975 0.003304 -0.000242 -0.000498 -0.003711 13 C 5.537541 0.072040 -0.069232 -0.029325 -0.045493 0.413237 14 C 0.072040 5.339524 0.445035 0.396342 0.415596 -0.026221 15 H -0.069232 0.445035 0.547786 -0.031241 -0.031621 -0.005024 16 H -0.029325 0.396342 -0.031241 0.587442 -0.032820 -0.007464 17 H -0.045493 0.415596 -0.031621 -0.032820 0.576756 0.007429 18 H 0.413237 -0.026221 -0.005024 -0.007464 0.007429 0.571857 19 H 0.377824 -0.039177 0.007394 -0.007861 -0.005816 -0.035101 20 H -0.004111 0.001974 0.000072 0.000009 -0.000205 -0.000101 21 H 0.009662 -0.002871 0.000087 -0.000101 0.000593 -0.000044 19 20 21 1 C -0.000878 0.396510 0.374219 2 Si 0.000971 -0.029343 -0.010529 3 C 0.007533 -0.001297 -0.014185 4 C -0.006347 0.014159 0.013258 5 C -0.001819 -0.015679 -0.035486 6 H 0.000032 -0.001318 -0.012372 7 H 0.000001 -0.008452 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 0.377824 -0.004111 0.009662 14 C -0.039177 0.001974 -0.002871 15 H 0.007394 0.000072 0.000087 16 H -0.007861 0.000009 -0.000101 17 H -0.005816 -0.000205 0.000593 18 H -0.035101 -0.000101 -0.000044 19 H 0.579344 0.000100 -0.000059 20 H 0.000100 0.561075 -0.031833 21 H -0.000059 -0.031833 0.578005 Mulliken charges: 1 1 C -0.717696 2 Si 1.661190 3 C -0.680090 4 C -0.183956 5 C -0.131551 6 H 0.100090 7 H 0.111609 8 H 0.105109 9 H 0.100246 10 H 0.132060 11 H 0.114465 12 F -0.530308 13 C -0.451509 14 C -0.496595 15 H 0.139420 16 H 0.116660 17 H 0.121556 18 H 0.124212 19 H 0.120810 20 H 0.121338 21 H 0.122942 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473416 2 Si 1.661190 3 C -0.433565 4 C 0.021398 5 C 0.080148 12 F -0.530308 13 C -0.206487 14 C -0.118960 APT charges: 1 1 C -0.294393 2 Si 1.580043 3 C -0.291233 4 C 0.115222 5 C 0.120457 6 H -0.059634 7 H -0.039960 8 H -0.044844 9 H -0.054455 10 H -0.019761 11 H -0.002916 12 F -0.695771 13 C -0.275505 14 C 0.091167 15 H -0.007364 16 H -0.047205 17 H -0.014741 18 H -0.026056 19 H -0.013854 20 H -0.008661 21 H -0.010536 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313589 2 Si 1.580043 3 C -0.313911 4 C 0.015924 5 C 0.020863 12 F -0.695771 13 C -0.315415 14 C 0.021857 Electronic spatial extent (au): = 1312.7155 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= -57.2939 YY= -57.8997 ZZ= -60.6636 XY= 0.3522 XZ= -1.9251 YZ= 1.3225 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3252 YY= 0.7193 ZZ= -2.0445 XY= 0.3522 XZ= -1.9251 YZ= 1.3225 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0348 YYY= -6.4579 ZZZ= 5.0107 XYY= 2.1426 XXY= -3.2478 XXZ= 4.5102 XZZ= -1.2625 YZZ= 2.0630 YYZ= 3.0912 XYZ= 2.4035 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.7469 YYYY= -363.3609 ZZZZ= -289.0333 XXXY= -7.3270 XXXZ= 4.2503 YYYX= -6.3301 YYYZ= -8.9269 ZZZX= 2.3235 ZZZY= -3.1538 XXYY= -256.1906 XXZZ= -242.1748 YYZZ= -107.1638 XXYZ= -5.0723 YYXZ= 1.6693 ZZXY= 1.3682 N-N= 4.849360911508D+02 E-N=-2.446221849253D+03 KE= 6.240393301372D+02 Exact polarizability: 108.096 0.780 88.520 -0.641 2.804 80.907 Approx polarizability: 132.878 -0.436 124.799 -0.215 0.457 122.117 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 -0.000078385 0.000035956 -0.000065260 2 14 0.000383352 0.000133017 -0.000214838 3 6 0.000193424 0.000057835 -0.000021146 4 6 0.000024521 -0.000156721 -0.000056715 5 6 -0.000094326 -0.000015230 0.000179458 6 1 0.000012510 0.000009669 0.000002065 7 1 -0.000025712 0.000011654 0.000013953 8 1 0.000033754 -0.000073867 -0.000020559 9 1 -0.000057739 0.000130384 0.000030733 10 1 -0.000073865 0.000015547 -0.000030999 11 1 -0.000040887 -0.000005374 -0.000008366 12 9 -0.000016380 -0.000026304 0.000078687 13 6 -0.001943870 -0.000190792 0.000765122 14 6 0.000784642 -0.000385691 -0.000658380 15 1 -0.000189271 0.000054965 0.000047201 16 1 0.000193306 0.000210649 0.000098162 17 1 -0.000188921 -0.000105259 0.000087158 18 1 0.000563600 0.000249954 -0.000150909 19 1 0.000479877 0.000069141 -0.000086684 20 1 -0.000036830 -0.000002543 0.000006678 21 1 0.000077198 -0.000016993 0.000004640 ------------------------------------------------------------------- Cartesian Forces: Max 0.001943870 RMS 0.000328943 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 484.9410335098 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-77271/392/Gau-380464.chk" B after Tr= 0.000080 0.000059 -0.000000 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) = -626.034846421 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 0.51951803D+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= 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 -- -66.10937 -24.64789 -10.17196 -10.17101 -10.16597 Alpha occ. eigenvalues -- -10.16076 -10.15284 -10.15257 -5.27939 -3.64017 Alpha occ. eigenvalues -- -3.63670 -3.63597 -1.16478 -0.80772 -0.76040 Alpha occ. eigenvalues -- -0.71203 -0.65208 -0.62020 -0.57006 -0.51468 Alpha occ. eigenvalues -- -0.47205 -0.46750 -0.44912 -0.44110 -0.43055 Alpha occ. eigenvalues -- -0.41330 -0.40909 -0.39077 -0.37075 -0.36545 Alpha occ. eigenvalues -- -0.35543 -0.35468 -0.34007 -0.33071 -0.28887 Alpha occ. eigenvalues -- -0.28374 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 0.18163 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 0.28080 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 0.43504 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 0.63864 0.65077 Alpha virt. eigenvalues -- 0.66347 0.67066 0.67311 0.70575 0.70849 Alpha virt. eigenvalues -- 0.71899 0.72275 0.73430 0.74226 0.75107 Alpha virt. eigenvalues -- 0.75458 0.76425 0.77432 0.80256 0.80933 Alpha virt. eigenvalues -- 0.83240 0.85786 0.86553 0.88233 0.89318 Alpha virt. eigenvalues -- 0.92268 0.94225 0.95539 0.97469 0.98401 Alpha virt. eigenvalues -- 1.03977 1.05317 1.06641 1.08559 1.08990 Alpha virt. eigenvalues -- 1.13105 1.14695 1.15517 1.18219 1.18949 Alpha virt. eigenvalues -- 1.23392 1.23887 1.25442 1.27059 1.28469 Alpha virt. eigenvalues -- 1.29358 1.31006 1.32956 1.35471 1.36873 Alpha virt. eigenvalues -- 1.38125 1.38570 1.39952 1.43591 1.44082 Alpha virt. eigenvalues -- 1.46157 1.47693 1.48691 1.51029 1.52523 Alpha virt. eigenvalues -- 1.57115 1.65142 1.68273 1.69488 1.72983 Alpha virt. eigenvalues -- 1.73851 1.77991 1.80061 1.80536 1.82440 Alpha virt. eigenvalues -- 1.84271 1.86717 1.87306 1.88349 1.89872 Alpha virt. eigenvalues -- 1.91660 1.93556 1.97732 1.99922 2.02049 Alpha virt. eigenvalues -- 2.02848 2.07559 2.09198 2.11960 2.14107 Alpha virt. eigenvalues -- 2.16180 2.18033 2.19706 2.21554 2.22863 Alpha virt. eigenvalues -- 2.23664 2.25724 2.27153 2.28577 2.30693 Alpha virt. eigenvalues -- 2.32602 2.33655 2.35005 2.37609 2.38686 Alpha virt. eigenvalues -- 2.39603 2.42676 2.43747 2.46457 2.47312 Alpha virt. eigenvalues -- 2.51827 2.56437 2.57212 2.60958 2.64586 Alpha virt. eigenvalues -- 2.70432 2.73785 2.75554 2.76756 2.78096 Alpha virt. eigenvalues -- 2.79982 2.80923 2.81523 2.83459 2.84777 Alpha virt. eigenvalues -- 2.87101 2.90129 2.91205 2.98222 3.03589 Alpha virt. eigenvalues -- 3.12125 3.20705 3.21812 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 -- 3.49588 3.51074 3.52689 3.54706 3.55512 Alpha virt. eigenvalues -- 3.55933 3.58809 3.60686 3.60863 3.63627 Alpha virt. eigenvalues -- 3.65387 3.65884 3.69938 3.72954 3.73986 Alpha virt. eigenvalues -- 3.80111 3.81726 3.85827 3.90941 3.93699 Alpha virt. eigenvalues -- 4.18903 4.19713 4.21116 4.23282 4.23865 Alpha virt. eigenvalues -- 4.27806 4.31103 4.39583 4.41482 4.42199 Alpha virt. eigenvalues -- 4.46327 5.97258 6.40391 6.43807 6.49433 Alpha virt. eigenvalues -- 9.10152 9.10297 9.23271 9.27099 9.46457 Alpha virt. eigenvalues -- 11.54708 11.66608 11.74067 23.85175 23.89501 Alpha virt. eigenvalues -- 23.96525 23.99484 24.01480 24.04315 66.89349 Alpha virt. eigenvalues -- 141.47503 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.761479 0.238854 0.014709 -0.054170 0.042516 -0.024148 2 Si 0.238854 11.527572 0.297876 -0.063398 -0.042628 0.001701 3 C 0.014709 0.297876 5.728662 0.093272 -0.067100 0.012192 4 C -0.054170 -0.063398 0.093272 5.300794 0.125514 -0.032598 5 C 0.042516 -0.042628 -0.067100 0.125514 5.382727 0.399104 6 H -0.024148 0.001701 0.012192 -0.032598 0.399104 0.608630 7 H -0.081757 0.018639 -0.009900 -0.049423 0.463849 -0.040324 8 H -0.008272 0.014366 -0.070129 0.453414 -0.054466 -0.008759 9 H 0.018824 0.003656 -0.018761 0.396467 -0.042809 -0.000699 10 H -0.015245 -0.006525 0.400885 -0.056433 0.020218 -0.000147 11 H 0.000961 -0.034223 0.383739 -0.018284 0.013592 -0.000186 12 F 0.049143 0.290679 0.017435 -0.008209 -0.025368 -0.000070 13 C -0.029963 0.266569 -0.077161 0.071050 -0.017291 -0.001005 14 C 0.042936 -0.112668 -0.003717 0.004158 -0.016735 -0.000151 15 H -0.001440 -0.002714 -0.000612 -0.000460 -0.000463 0.000001 16 H 0.000494 0.006988 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 -0.031100 -0.010935 0.001066 0.001483 0.000008 19 H -0.000919 0.001707 0.007462 -0.006319 -0.001719 0.000031 20 H 0.396408 -0.029251 -0.001270 0.014143 -0.015646 -0.001319 21 H 0.373780 -0.010467 -0.014403 0.013498 -0.035412 -0.012364 7 8 9 10 11 12 1 C -0.081757 -0.008272 0.018824 -0.015245 0.000961 0.049143 2 Si 0.018639 0.014366 0.003656 -0.006525 -0.034223 0.290679 3 C -0.009900 -0.070129 -0.018761 0.400885 0.383739 0.017435 4 C -0.049423 0.453414 0.396467 -0.056433 -0.018284 -0.008209 5 C 0.463849 -0.054466 -0.042809 0.020218 0.013592 -0.025368 6 H -0.040324 -0.008759 -0.000699 -0.000147 -0.000186 -0.000070 7 H 0.587977 0.007957 -0.007835 0.000815 -0.000245 -0.000650 8 H 0.007957 0.604635 -0.040339 0.007628 -0.010819 -0.000155 9 H -0.007835 -0.040339 0.604963 -0.011539 -0.000669 -0.000045 10 H 0.000815 0.007628 -0.011539 0.563174 -0.030099 -0.001560 11 H -0.000245 -0.010819 -0.000669 -0.030099 0.575139 0.000665 12 F -0.000650 -0.000155 -0.000045 -0.001560 0.000665 9.253130 13 C 0.000851 -0.001134 -0.001449 -0.001299 0.001542 -0.023306 14 C -0.000692 -0.000122 0.000347 -0.001704 0.002801 -0.020397 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 -0.029963 0.042936 -0.001440 0.000494 -0.005045 -0.000498 2 Si 0.266569 -0.112668 -0.002714 0.006988 0.000221 -0.031100 3 C -0.077161 -0.003717 -0.000612 0.000724 -0.002018 -0.010935 4 C 0.071050 0.004158 -0.000460 0.000303 -0.000481 0.001066 5 C -0.017291 -0.016735 -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 -0.001134 -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 -0.001299 -0.001704 0.000006 0.000004 0.000001 0.000031 11 H 0.001542 0.002801 0.000005 -0.000015 0.000015 0.001391 12 F -0.023306 -0.020397 0.003291 -0.000227 -0.000518 -0.003734 13 C 5.538333 0.073541 -0.069415 -0.028230 -0.046092 0.413565 14 C 0.073541 5.339341 0.444879 0.396215 0.415686 -0.027315 15 H -0.069415 0.444879 0.548160 -0.031069 -0.031902 -0.005167 16 H -0.028230 0.396215 -0.031069 0.586361 -0.032683 -0.007412 17 H -0.046092 0.415686 -0.031902 -0.032683 0.577525 0.007548 18 H 0.413565 -0.027315 -0.005167 -0.007412 0.007548 0.572646 19 H 0.377974 -0.040092 0.007454 -0.007788 -0.005951 -0.035329 20 H -0.004236 0.001969 0.000073 0.000008 -0.000201 -0.000099 21 H 0.009982 -0.002957 0.000085 -0.000099 0.000595 -0.000048 19 20 21 1 C -0.000919 0.396408 0.373780 2 Si 0.001707 -0.029251 -0.010467 3 C 0.007462 -0.001270 -0.014403 4 C -0.006319 0.014143 0.013498 5 C -0.001719 -0.015646 -0.035412 6 H 0.000031 -0.001319 -0.012364 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 0.377974 -0.004236 0.009982 14 C -0.040092 0.001969 -0.002957 15 H 0.007454 0.000073 0.000085 16 H -0.007788 0.000008 -0.000099 17 H -0.005951 -0.000201 0.000595 18 H -0.035329 -0.000099 -0.000048 19 H 0.579910 0.000101 -0.000074 20 H 0.000101 0.561038 -0.031797 21 H -0.000074 -0.031797 0.577960 Mulliken charges: 1 1 C -0.718646 2 Si 1.664145 3 C -0.680952 4 C -0.183902 5 C -0.131253 6 H 0.100097 7 H 0.111667 8 H 0.105084 9 H 0.100179 10 H 0.131866 11 H 0.114433 12 F -0.530489 13 C -0.452823 14 C -0.495323 15 H 0.139279 16 H 0.116502 17 H 0.121313 18 H 0.123842 19 H 0.120545 20 H 0.121414 21 H 0.123022 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.474211 2 Si 1.664145 3 C -0.434652 4 C 0.021360 5 C 0.080511 12 F -0.530489 13 C -0.208437 14 C -0.118228 APT charges: 1 1 C -0.293955 2 Si 1.582278 3 C -0.291142 4 C 0.115305 5 C 0.120469 6 H -0.059590 7 H -0.039892 8 H -0.044860 9 H -0.054509 10 H -0.019790 11 H -0.002913 12 F -0.695530 13 C -0.278147 14 C 0.091109 15 H -0.007909 16 H -0.046295 17 H -0.015598 18 H -0.026067 19 H -0.013813 20 H -0.008664 21 H -0.010486 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313106 2 Si 1.582278 3 C -0.313845 4 C 0.015936 5 C 0.020986 12 F -0.695530 13 C -0.318027 14 C 0.021308 Electronic spatial extent (au): = 1312.7909 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3853 Y= 0.5054 Z= -1.7689 Tot= 1.8796 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2540 YY= -57.9257 ZZ= -60.6495 XY= 0.3379 XZ= -1.9664 YZ= 1.3263 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3557 YY= 0.6840 ZZ= -2.0398 XY= 0.3379 XZ= -1.9664 YZ= 1.3263 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1438 YYY= -6.4766 ZZZ= 4.9757 XYY= 2.0975 XXY= -3.2926 XXZ= 4.3743 XZZ= -1.2070 YZZ= 2.0527 YYZ= 3.1000 XYZ= 2.4069 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.1055 YYYY= -363.4186 ZZZZ= -288.9229 XXXY= -7.4667 XXXZ= 3.6806 YYYX= -6.4179 YYYZ= -8.9076 ZZZX= 2.2165 ZZZY= -3.1352 XXYY= -256.2920 XXZZ= -242.0202 YYZZ= -107.1481 XXYZ= -5.0427 YYXZ= 1.6723 ZZXY= 1.3485 N-N= 4.849410335098D+02 E-N=-2.446230868741D+03 KE= 6.240394600398D+02 Exact polarizability: 108.057 0.778 88.501 -0.626 2.808 80.894 Approx polarizability: 132.820 -0.456 124.756 -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 0.000077942 -0.000036808 0.000065508 2 14 -0.000386658 -0.000133311 0.000217539 3 6 -0.000193029 -0.000057792 0.000019401 4 6 -0.000024399 0.000156045 0.000056882 5 6 0.000093200 0.000014633 -0.000179157 6 1 -0.000012831 -0.000011090 -0.000001401 7 1 0.000025554 -0.000013314 -0.000014547 8 1 -0.000033378 0.000074151 0.000019709 9 1 0.000058299 -0.000131258 -0.000031882 10 1 0.000074560 -0.000016691 0.000029744 11 1 0.000041867 0.000005583 0.000006982 12 9 0.000016322 0.000025527 -0.000079035 13 6 0.001947621 0.000171008 -0.000785793 14 6 -0.000780234 0.000392989 0.000664081 15 1 0.000188860 -0.000053898 -0.000049086 16 1 -0.000193833 -0.000207362 -0.000095671 17 1 0.000189845 0.000103818 -0.000086402 18 1 -0.000570043 -0.000231885 0.000152621 19 1 -0.000477721 -0.000069378 0.000099240 20 1 0.000035973 0.000001924 -0.000005136 21 1 -0.000077917 0.000017108 -0.000003595 ------------------------------------------------------------------- Cartesian Forces: Max 0.001947621 RMS 0.000330077 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 484.9476544421 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-77271/392/Gau-380464.chk" B after Tr= 0.000167 -0.000029 0.000027 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) = -626.034846286 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 0.51882383D+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= 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 -- -66.10924 -24.64790 -10.17198 -10.17098 -10.16598 Alpha occ. eigenvalues -- -10.16079 -10.15282 -10.15263 -5.27925 -3.64003 Alpha occ. eigenvalues -- -3.63656 -3.63583 -1.16483 -0.80790 -0.76043 Alpha occ. eigenvalues -- -0.71204 -0.65211 -0.62025 -0.57014 -0.51458 Alpha occ. eigenvalues -- -0.47211 -0.46772 -0.44921 -0.44095 -0.43049 Alpha occ. eigenvalues -- -0.41328 -0.40907 -0.39075 -0.37107 -0.36571 Alpha occ. eigenvalues -- -0.35560 -0.35469 -0.34076 -0.33061 -0.28823 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 0.08834 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 0.18168 0.20063 0.20545 0.20794 Alpha virt. eigenvalues -- 0.21179 0.22862 0.22935 0.24334 0.24951 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 0.47213 0.48910 Alpha virt. eigenvalues -- 0.51189 0.51340 0.52156 0.54726 0.55189 Alpha virt. eigenvalues -- 0.55717 0.57313 0.58159 0.60217 0.60997 Alpha virt. eigenvalues -- 0.62152 0.62995 0.63694 0.63840 0.65078 Alpha virt. eigenvalues -- 0.66356 0.67079 0.67315 0.70570 0.70842 Alpha virt. eigenvalues -- 0.71869 0.72308 0.73402 0.74252 0.75117 Alpha virt. eigenvalues -- 0.75462 0.76398 0.77443 0.80272 0.80924 Alpha virt. eigenvalues -- 0.83230 0.85842 0.86599 0.88237 0.89260 Alpha virt. eigenvalues -- 0.92229 0.94101 0.95487 0.97470 0.98381 Alpha virt. eigenvalues -- 1.04043 1.05303 1.06681 1.08614 1.09046 Alpha virt. eigenvalues -- 1.13141 1.14736 1.15496 1.18238 1.18951 Alpha virt. eigenvalues -- 1.23333 1.23896 1.25386 1.27062 1.28438 Alpha virt. eigenvalues -- 1.29389 1.31047 1.32950 1.35480 1.36864 Alpha virt. eigenvalues -- 1.38148 1.38596 1.39974 1.43561 1.44093 Alpha virt. eigenvalues -- 1.46126 1.47702 1.48668 1.51019 1.52519 Alpha virt. eigenvalues -- 1.57135 1.65121 1.68323 1.69485 1.72986 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 1.98044 1.99897 2.02179 Alpha virt. eigenvalues -- 2.02974 2.07639 2.09225 2.12020 2.14115 Alpha virt. eigenvalues -- 2.16135 2.18083 2.19685 2.21531 2.22787 Alpha virt. eigenvalues -- 2.23663 2.25808 2.27072 2.28566 2.30668 Alpha virt. eigenvalues -- 2.32590 2.33645 2.35005 2.37595 2.38601 Alpha virt. eigenvalues -- 2.39620 2.42681 2.43683 2.46535 2.47314 Alpha virt. eigenvalues -- 2.51848 2.56449 2.57200 2.60941 2.64481 Alpha virt. eigenvalues -- 2.70418 2.73813 2.75537 2.76783 2.78099 Alpha virt. eigenvalues -- 2.80020 2.80983 2.81557 2.83502 2.84862 Alpha virt. eigenvalues -- 2.87164 2.90152 2.91171 2.98265 3.03552 Alpha virt. eigenvalues -- 3.12018 3.20660 3.21742 3.23712 3.26729 Alpha virt. eigenvalues -- 3.27662 3.28648 3.29456 3.32885 3.35982 Alpha virt. eigenvalues -- 3.40557 3.41901 3.44023 3.44744 3.47426 Alpha virt. eigenvalues -- 3.49522 3.51027 3.52585 3.54731 3.55475 Alpha virt. eigenvalues -- 3.55906 3.58806 3.60677 3.60825 3.63635 Alpha virt. eigenvalues -- 3.65346 3.65834 3.69962 3.72952 3.73877 Alpha virt. eigenvalues -- 3.80024 3.81724 3.85887 3.90919 3.93767 Alpha virt. eigenvalues -- 4.18896 4.19725 4.21146 4.23245 4.23810 Alpha virt. eigenvalues -- 4.27775 4.31039 4.39713 4.41635 4.42274 Alpha virt. eigenvalues -- 4.46632 5.97177 6.40383 6.43802 6.49425 Alpha virt. eigenvalues -- 9.10147 9.10293 9.23257 9.27062 9.46474 Alpha virt. eigenvalues -- 11.54673 11.66563 11.74029 23.85236 23.89525 Alpha virt. eigenvalues -- 23.96551 23.99475 24.01476 24.04387 66.89336 Alpha virt. eigenvalues -- 141.47399 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.760898 0.239112 0.012839 -0.051796 0.041596 -0.024963 2 Si 0.239112 11.530374 0.298470 -0.064329 -0.042709 0.001746 3 C 0.012839 0.298470 5.730642 0.092512 -0.066514 0.012104 4 C -0.051796 -0.064329 0.092512 5.301839 0.124134 -0.032370 5 C 0.041596 -0.042709 -0.066514 0.124134 5.384283 0.399688 6 H -0.024963 0.001746 0.012104 -0.032370 0.399688 0.608566 7 H -0.081566 0.018643 -0.009615 -0.050071 0.463747 -0.040258 8 H -0.008078 0.014335 -0.069655 0.453203 -0.055059 -0.008796 9 H 0.018682 0.003673 -0.019776 0.396860 -0.042233 -0.000708 10 H -0.015118 -0.006771 0.400964 -0.056368 0.020250 -0.000147 11 H 0.000961 -0.034339 0.383400 -0.017821 0.013549 -0.000184 12 F 0.049149 0.290424 0.016980 -0.007961 -0.025431 -0.000070 13 C -0.029985 0.267419 -0.077455 0.071011 -0.017137 -0.001001 14 C 0.043099 -0.112786 -0.003648 0.004199 -0.016944 -0.000155 15 H -0.001439 -0.002845 -0.000624 -0.000456 -0.000470 0.000001 16 H 0.000498 0.007062 0.000727 0.000303 -0.000073 -0.000000 17 H -0.005009 0.000130 -0.001997 -0.000491 0.001963 0.000007 18 H -0.000464 -0.031357 -0.010924 0.001018 0.001532 0.000008 19 H -0.000891 0.001312 0.007435 -0.006263 -0.001767 0.000031 20 H 0.396387 -0.029347 -0.001191 0.014002 -0.015345 -0.001326 21 H 0.374012 -0.010624 -0.014220 0.013324 -0.035390 -0.012396 7 8 9 10 11 12 1 C -0.081566 -0.008078 0.018682 -0.015118 0.000961 0.049149 2 Si 0.018643 0.014335 0.003673 -0.006771 -0.034339 0.290424 3 C -0.009615 -0.069655 -0.019776 0.400964 0.383400 0.016980 4 C -0.050071 0.453203 0.396860 -0.056368 -0.017821 -0.007961 5 C 0.463747 -0.055059 -0.042233 0.020250 0.013549 -0.025431 6 H -0.040258 -0.008796 -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 0.604617 -0.040292 0.007573 -0.010743 -0.000153 9 H -0.007844 -0.040292 0.604931 -0.011553 -0.000672 -0.000047 10 H 0.000817 0.007573 -0.011553 0.562660 -0.030012 -0.001494 11 H -0.000247 -0.010743 -0.000672 -0.030012 0.574846 0.000664 12 F -0.000652 -0.000153 -0.000047 -0.001494 0.000664 9.253171 13 C 0.000835 -0.001140 -0.001445 -0.001312 0.001531 -0.023310 14 C -0.000691 -0.000122 0.000352 -0.001730 0.002838 -0.020236 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 -0.003730 19 H 0.000001 0.000168 0.000021 0.000038 0.000431 0.002363 20 H -0.008416 -0.000141 -0.000175 0.000018 0.000006 -0.002593 21 H 0.007507 0.001022 -0.000134 -0.000138 -0.000178 0.000629 13 14 15 16 17 18 1 C -0.029985 0.043099 -0.001439 0.000498 -0.005009 -0.000464 2 Si 0.267419 -0.112786 -0.002845 0.007062 0.000130 -0.031357 3 C -0.077455 -0.003648 -0.000624 0.000727 -0.001997 -0.010924 4 C 0.071011 0.004199 -0.000456 0.000303 -0.000491 0.001018 5 C -0.017137 -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 -0.001140 -0.000122 0.000003 -0.000001 0.000010 0.000057 9 H -0.001445 0.000352 0.000000 -0.000000 0.000000 -0.000001 10 H -0.001312 -0.001730 0.000006 0.000004 0.000001 0.000029 11 H 0.001531 0.002838 0.000005 -0.000015 0.000015 0.001413 12 F -0.023310 -0.020236 0.003299 -0.000234 -0.000510 -0.003730 13 C 5.538846 0.072481 -0.069452 -0.028673 -0.045726 0.413304 14 C 0.072481 5.339970 0.445019 0.396245 0.415576 -0.026789 15 H -0.069452 0.445019 0.548057 -0.031152 -0.031787 -0.005104 16 H -0.028673 0.396245 -0.031152 0.586827 -0.032736 -0.007431 17 H -0.045726 0.415576 -0.031787 -0.032736 0.577155 0.007486 18 H 0.413304 -0.026789 -0.005104 -0.007431 0.007486 0.572360 19 H 0.378091 -0.039802 0.007438 -0.007826 -0.005897 -0.035234 20 H -0.004202 0.001968 0.000073 0.000009 -0.000205 -0.000101 21 H 0.009805 -0.002900 0.000086 -0.000100 0.000593 -0.000047 19 20 21 1 C -0.000891 0.396387 0.374012 2 Si 0.001312 -0.029347 -0.010624 3 C 0.007435 -0.001191 -0.014220 4 C -0.006263 0.014002 0.013324 5 C -0.001767 -0.015345 -0.035390 6 H 0.000031 -0.001326 -0.012396 7 H 0.000001 -0.008416 0.007507 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 0.002363 -0.002593 0.000629 13 C 0.378091 -0.004202 0.009805 14 C -0.039802 0.001968 -0.002900 15 H 0.007438 0.000073 0.000086 16 H -0.007826 0.000009 -0.000100 17 H -0.005897 -0.000205 0.000593 18 H -0.035234 -0.000101 -0.000047 19 H 0.579634 0.000100 -0.000065 20 H 0.000100 0.560689 -0.031755 21 H -0.000065 -0.031755 0.577876 Mulliken charges: 1 1 C -0.717927 2 Si 1.662409 3 C -0.680454 4 C -0.184480 5 C -0.131670 6 H 0.100219 7 H 0.111625 8 H 0.105167 9 H 0.100361 10 H 0.132281 11 H 0.114551 12 F -0.530258 13 C -0.452487 14 C -0.495944 15 H 0.139337 16 H 0.116565 17 H 0.121413 18 H 0.123970 19 H 0.120683 20 H 0.121545 21 H 0.123092 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473290 2 Si 1.662409 3 C -0.433621 4 C 0.021048 5 C 0.080174 12 F -0.530258 13 C -0.207833 14 C -0.118628 APT charges: 1 1 C -0.293721 2 Si 1.580190 3 C -0.290634 4 C 0.115223 5 C 0.120448 6 H -0.059437 7 H -0.039902 8 H -0.044744 9 H -0.054305 10 H -0.019812 11 H -0.002801 12 F -0.695680 13 C -0.277187 14 C 0.091117 15 H -0.007743 16 H -0.046725 17 H -0.015195 18 H -0.026108 19 H -0.013820 20 H -0.008558 21 H -0.010607 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.312886 2 Si 1.580190 3 C -0.313247 4 C 0.016174 5 C 0.021109 12 F -0.695680 13 C -0.317115 14 C 0.021455 Electronic spatial extent (au): = 1312.6894 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3838 Y= 0.5033 Z= -1.7658 Tot= 1.8758 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2900 YY= -57.9072 ZZ= -60.6562 XY= 0.3472 XZ= -1.9471 YZ= 1.3200 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3278 YY= 0.7106 ZZ= -2.0384 XY= 0.3472 XZ= -1.9471 YZ= 1.3200 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1447 YYY= -6.4689 ZZZ= 4.9934 XYY= 2.1148 XXY= -3.2832 XXZ= 4.4258 XZZ= -1.2295 YZZ= 2.0599 YYZ= 3.0972 XYZ= 2.4142 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.6454 YYYY= -363.4865 ZZZZ= -288.9420 XXXY= -7.3304 XXXZ= 3.9158 YYYX= -6.4466 YYYZ= -8.9096 ZZZX= 2.2660 ZZZY= -3.1492 XXYY= -256.1998 XXZZ= -242.0604 YYZZ= -107.1564 XXYZ= -5.0401 YYXZ= 1.6781 ZZXY= 1.3506 N-N= 4.849476544421D+02 E-N=-2.446244982587D+03 KE= 6.240404091787D+02 Exact polarizability: 108.070 0.793 88.539 -0.630 2.797 80.889 Approx polarizability: 132.842 -0.420 124.842 -0.201 0.438 122.084 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 0.000692815 -0.000649581 -0.000118860 2 14 -0.000378879 0.000067300 -0.000159224 3 6 0.001120575 0.000421700 0.000215427 4 6 -0.000110121 -0.000659522 -0.000580361 5 6 -0.000095565 0.000525448 0.000811194 6 1 -0.000301272 -0.000268222 -0.000156120 7 1 0.000027057 0.000130298 0.000109184 8 1 0.000108227 -0.000294624 -0.000113585 9 1 -0.000254321 0.000543532 0.000102921 10 1 -0.000300619 0.000020790 -0.000158901 11 1 -0.000260364 -0.000002083 -0.000043396 12 9 0.000039604 -0.000024615 0.000067723 13 6 0.000313303 0.000124053 -0.000179218 14 6 -0.000045787 -0.000072048 0.000196064 15 1 0.000043099 0.000022066 0.000007451 16 1 -0.000039270 -0.000012621 -0.000031312 17 1 -0.000003554 -0.000006272 -0.000038399 18 1 -0.000012175 -0.000002017 0.000025716 19 1 -0.000145494 -0.000055305 0.000015910 20 1 -0.000285846 0.000094572 -0.000021343 21 1 -0.000111417 0.000097151 0.000049128 ------------------------------------------------------------------- Cartesian Forces: Max 0.001120575 RMS 0.000296182 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 484.9294414729 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-77271/392/Gau-380464.chk" B after Tr= -0.000167 0.000029 -0.000027 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=0.54D-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 0.51439339D+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 4.55D-05. 38 vectors produced by pass 5 Test12= 1.45D-14 1.52D-09 XBig12= 2.39D-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= 3.55D-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 -10.17101 -10.16598 Alpha occ. eigenvalues -- -10.16084 -10.15278 -10.15258 -5.27937 -3.64016 Alpha occ. eigenvalues -- -3.63668 -3.63596 -1.16472 -0.80758 -0.76045 Alpha occ. eigenvalues -- -0.71203 -0.65209 -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 -0.28833 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 -- 0.09911 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 0.24911 Alpha virt. eigenvalues -- 0.25713 0.26257 0.26754 0.28059 0.29516 Alpha virt. eigenvalues -- 0.30329 0.30515 0.30917 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 -- 0.51215 0.51351 0.52108 0.54715 0.55189 Alpha virt. eigenvalues -- 0.55735 0.57278 0.58143 0.60261 0.60985 Alpha virt. eigenvalues -- 0.62154 0.62999 0.63671 0.63881 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 0.76415 0.77447 0.80255 0.80941 Alpha virt. eigenvalues -- 0.83212 0.85843 0.86575 0.88219 0.89285 Alpha virt. eigenvalues -- 0.92254 0.94042 0.95582 0.97459 0.98468 Alpha virt. eigenvalues -- 1.03972 1.05378 1.06655 1.08513 1.09037 Alpha virt. eigenvalues -- 1.13107 1.14701 1.15559 1.18218 1.18948 Alpha virt. eigenvalues -- 1.23303 1.23887 1.25507 1.27060 1.28444 Alpha virt. eigenvalues -- 1.29347 1.31107 1.32943 1.35470 1.36883 Alpha virt. eigenvalues -- 1.38130 1.38556 1.39942 1.43552 1.44072 Alpha virt. eigenvalues -- 1.46140 1.47666 1.48686 1.51051 1.52498 Alpha virt. eigenvalues -- 1.57114 1.65100 1.68261 1.69479 1.72941 Alpha virt. eigenvalues -- 1.73784 1.77935 1.80001 1.80512 1.82481 Alpha virt. eigenvalues -- 1.84295 1.86693 1.87310 1.88354 1.89939 Alpha virt. eigenvalues -- 1.91724 1.93495 1.98001 1.99870 2.01954 Alpha virt. eigenvalues -- 2.02848 2.07566 2.09189 2.11984 2.14050 Alpha virt. eigenvalues -- 2.16161 2.18124 2.19680 2.21567 2.22912 Alpha virt. eigenvalues -- 2.23728 2.25696 2.27223 2.28592 2.30715 Alpha virt. eigenvalues -- 2.32569 2.33643 2.35012 2.37566 2.38666 Alpha virt. eigenvalues -- 2.39585 2.42708 2.43716 2.46478 2.47283 Alpha virt. eigenvalues -- 2.51767 2.56375 2.57188 2.60857 2.64456 Alpha virt. eigenvalues -- 2.70409 2.73776 2.75554 2.76768 2.78119 Alpha virt. eigenvalues -- 2.80004 2.80911 2.81528 2.83463 2.84803 Alpha virt. eigenvalues -- 2.87064 2.90089 2.91251 2.98186 3.03648 Alpha virt. eigenvalues -- 3.12042 3.20625 3.21871 3.23700 3.26817 Alpha virt. eigenvalues -- 3.27624 3.28694 3.29461 3.32941 3.35961 Alpha virt. eigenvalues -- 3.40629 3.41868 3.44015 3.44719 3.47393 Alpha virt. eigenvalues -- 3.49612 3.51128 3.52618 3.54709 3.55475 Alpha virt. eigenvalues -- 3.55935 3.58740 3.60688 3.60888 3.63571 Alpha virt. eigenvalues -- 3.65352 3.65892 3.69874 3.72945 3.74037 Alpha virt. eigenvalues -- 3.80151 3.81740 3.85846 3.90935 3.93725 Alpha virt. eigenvalues -- 4.18907 4.19699 4.21142 4.23230 4.23783 Alpha virt. eigenvalues -- 4.27830 4.31142 4.39625 4.41637 4.42134 Alpha virt. eigenvalues -- 4.46106 5.97279 6.40398 6.43811 6.49445 Alpha virt. eigenvalues -- 9.10155 9.10299 9.23284 9.27075 9.46459 Alpha virt. eigenvalues -- 11.54751 11.66557 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 5.761342 0.238368 0.015502 -0.055648 0.042900 -0.023436 2 Si 0.238368 11.528197 0.296969 -0.062216 -0.042934 0.001732 3 C 0.015502 0.296969 5.728593 0.093076 -0.067464 0.012215 4 C -0.055648 -0.062216 0.093076 5.300423 0.126544 -0.032870 5 C 0.042900 -0.042934 -0.067464 0.126544 5.382072 0.398614 6 H -0.023436 0.001732 0.012215 -0.032870 0.398614 0.608714 7 H -0.081937 0.018600 -0.010016 -0.049003 0.463989 -0.040360 8 H -0.008393 0.014283 -0.070391 0.453590 -0.054038 -0.008742 9 H 0.018869 0.003663 -0.017997 0.395965 -0.043013 -0.000689 10 H -0.015370 -0.006412 0.400653 -0.056194 0.020167 -0.000147 11 H 0.000948 -0.034085 0.383995 -0.018690 0.013657 -0.000187 12 F 0.049337 0.290512 0.017624 -0.008415 -0.025310 -0.000069 13 C -0.030129 0.268558 -0.077357 0.071039 -0.017114 -0.000995 14 C 0.042962 -0.112707 -0.003812 0.004050 -0.016607 -0.000149 15 H -0.001453 -0.002858 -0.000618 -0.000460 -0.000465 0.000001 16 H 0.000500 0.007067 0.000730 0.000310 -0.000080 -0.000000 17 H -0.005034 0.000096 -0.002006 -0.000487 0.001962 0.000007 18 H -0.000530 -0.031501 -0.010917 0.001049 0.001524 0.000008 19 H -0.000905 0.001366 0.007559 -0.006401 -0.001771 0.000031 20 H 0.396530 -0.029246 -0.001378 0.014305 -0.015988 -0.001311 21 H 0.373990 -0.010372 -0.014367 0.013430 -0.035506 -0.012340 7 8 9 10 11 12 1 C -0.081937 -0.008393 0.018869 -0.015370 0.000948 0.049337 2 Si 0.018600 0.014283 0.003663 -0.006412 -0.034085 0.290512 3 C -0.010016 -0.070391 -0.017997 0.400653 0.383995 0.017624 4 C -0.049003 0.453590 0.395965 -0.056194 -0.018690 -0.008415 5 C 0.463989 -0.054038 -0.043013 0.020167 0.013657 -0.025310 6 H -0.040360 -0.008742 -0.000689 -0.000147 -0.000187 -0.000069 7 H 0.587876 0.007909 -0.007824 0.000811 -0.000244 -0.000650 8 H 0.007909 0.604626 -0.040370 0.007654 -0.010868 -0.000155 9 H -0.007824 -0.040370 0.604971 -0.011527 -0.000665 -0.000044 10 H 0.000811 0.007654 -0.011527 0.563422 -0.030167 -0.001599 11 H -0.000244 -0.010868 -0.000665 -0.030167 0.575395 0.000675 12 F -0.000650 -0.000155 -0.000044 -0.001599 0.000675 9.253232 13 C 0.000844 -0.001116 -0.001462 -0.001206 0.001404 -0.023694 14 C -0.000694 -0.000122 0.000344 -0.001699 0.002808 -0.020137 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 -0.000507 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 -0.008484 -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 -0.030129 0.042962 -0.001453 0.000500 -0.005034 -0.000530 2 Si 0.268558 -0.112707 -0.002858 0.007067 0.000096 -0.031501 3 C -0.077357 -0.003812 -0.000618 0.000730 -0.002006 -0.010917 4 C 0.071039 0.004050 -0.000460 0.000310 -0.000487 0.001049 5 C -0.017114 -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 -0.001116 -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 0.001404 0.002808 0.000005 -0.000015 0.000015 0.001404 12 F -0.023694 -0.020137 0.003295 -0.000235 -0.000507 -0.003715 13 C 5.536974 0.073099 -0.069202 -0.028872 -0.045854 0.413508 14 C 0.073099 5.338876 0.444902 0.396311 0.415702 -0.026747 15 H -0.069202 0.444902 0.547889 -0.031158 -0.031735 -0.005085 16 H -0.028872 0.396311 -0.031158 0.586977 -0.032767 -0.007446 17 H -0.045854 0.415702 -0.031735 -0.032767 0.577126 0.007491 18 H 0.413508 -0.026747 -0.005085 -0.007446 0.007491 0.572137 19 H 0.377707 -0.039463 0.007409 -0.007823 -0.005870 -0.035193 20 H -0.004145 0.001975 0.000072 0.000009 -0.000202 -0.000100 21 H 0.009840 -0.002929 0.000086 -0.000100 0.000594 -0.000046 19 20 21 1 C -0.000905 0.396530 0.373990 2 Si 0.001366 -0.029246 -0.010372 3 C 0.007559 -0.001378 -0.014367 4 C -0.006401 0.014305 0.013430 5 C -0.001771 -0.015988 -0.035506 6 H 0.000031 -0.001311 -0.012340 7 H 0.000000 -0.008484 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 0.377707 -0.004145 0.009840 14 C -0.039463 0.001975 -0.002929 15 H 0.007409 0.000072 0.000086 16 H -0.007823 0.000009 -0.000100 17 H -0.005870 -0.000202 0.000594 18 H -0.035193 -0.000100 -0.000046 19 H 0.579620 0.000100 -0.000068 20 H 0.000100 0.561425 -0.031876 21 H -0.000068 -0.031876 0.578085 Mulliken charges: 1 1 C -0.718414 2 Si 1.662922 3 C -0.680591 4 C -0.183396 5 C -0.131139 6 H 0.099973 7 H 0.111653 8 H 0.105026 9 H 0.100072 10 H 0.131650 11 H 0.114351 12 F -0.530539 13 C -0.451825 14 C -0.495965 15 H 0.139360 16 H 0.116589 17 H 0.121453 18 H 0.124072 19 H 0.120665 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 -0.474331 2 Si 1.662922 3 C -0.434590 4 C 0.021703 5 C 0.080487 12 F -0.530539 13 C -0.207088 14 C -0.118563 APT charges: 1 1 C -0.294632 2 Si 1.582126 3 C -0.291749 4 C 0.115298 5 C 0.120475 6 H -0.059783 7 H -0.039949 8 H -0.044960 9 H -0.054653 10 H -0.019733 11 H -0.003025 12 F -0.695620 13 C -0.276440 14 C 0.091158 15 H -0.007531 16 H -0.046780 17 H -0.015145 18 H -0.026026 19 H -0.013854 20 H -0.008762 21 H -0.010415 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313809 2 Si 1.582126 3 C -0.314508 4 C 0.015685 5 C 0.020743 12 F -0.695620 13 C -0.316320 14 C 0.021703 Electronic spatial extent (au): = 1312.8173 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3917 Y= 0.5053 Z= -1.7680 Tot= 1.8800 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2584 YY= -57.9181 ZZ= -60.6568 XY= 0.3427 XZ= -1.9445 YZ= 1.3290 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3527 YY= 0.6930 ZZ= -2.0457 XY= 0.3427 XZ= -1.9445 YZ= 1.3290 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0353 YYY= -6.4660 ZZZ= 4.9925 XYY= 2.1262 XXY= -3.2576 XXZ= 4.4590 XZZ= -1.2393 YZZ= 2.0555 YYZ= 3.0937 XYZ= 2.3964 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.2176 YYYY= -363.2941 ZZZZ= -289.0129 XXXY= -7.4655 XXXZ= 4.0143 YYYX= -6.3024 YYYZ= -8.9244 ZZZX= 2.2723 ZZZY= -3.1396 XXYY= -256.2828 XXZZ= -242.1349 YYZZ= -107.1554 XXYZ= -5.0744 YYXZ= 1.6629 ZZXY= 1.3657 N-N= 4.849294414729D+02 E-N=-2.446207687575D+03 KE= 6.240383944565D+02 Exact polarizability: 108.082 0.765 88.482 -0.635 2.815 80.911 Approx polarizability: 132.856 -0.471 124.714 -0.218 0.485 122.121 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 -0.000691046 0.000653262 0.000121221 2 14 0.000381172 -0.000067758 0.000159507 3 6 -0.001120502 -0.000430148 -0.000216051 4 6 0.000098484 0.000653233 0.000574517 5 6 0.000089964 -0.000518158 -0.000808121 6 1 0.000303906 0.000261728 0.000158286 7 1 -0.000027162 -0.000131550 -0.000109661 8 1 -0.000108730 0.000293793 0.000113746 9 1 0.000264041 -0.000539277 -0.000104854 10 1 0.000303035 -0.000018813 0.000154392 11 1 0.000261374 0.000004963 0.000044890 12 9 -0.000039625 0.000023751 -0.000067995 13 6 -0.000314098 -0.000123457 0.000178546 14 6 0.000045947 0.000073899 -0.000194665 15 1 -0.000043405 -0.000021381 -0.000006803 16 1 0.000039634 0.000014603 0.000031951 17 1 0.000003119 0.000006976 0.000039717 18 1 0.000012731 0.000003607 -0.000026173 19 1 0.000146133 0.000056611 -0.000015226 20 1 0.000284582 -0.000097780 0.000019886 21 1 0.000110447 -0.000098103 -0.000047111 ------------------------------------------------------------------- Cartesian Forces: Max 0.001120502 RMS 0.000295686 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 484.9386607830 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-77271/392/Gau-380464.chk" B after Tr= -0.000024 0.000020 -0.000009 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) = -626.034846223 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 0.51606793D+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= 3.55D-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 0.04069 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 0.76399 0.77441 0.80220 0.80925 Alpha virt. eigenvalues -- 0.83217 0.85852 0.86598 0.88192 0.89291 Alpha virt. eigenvalues -- 0.92241 0.94101 0.95510 0.97449 0.98531 Alpha virt. eigenvalues -- 1.04034 1.05333 1.06635 1.08519 1.09030 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 1.32916 1.35466 1.36902 Alpha virt. eigenvalues -- 1.38154 1.38561 1.39921 1.43563 1.44105 Alpha virt. eigenvalues -- 1.46135 1.47687 1.48684 1.51037 1.52503 Alpha virt. eigenvalues -- 1.57104 1.65101 1.68341 1.69475 1.72972 Alpha virt. eigenvalues -- 1.73780 1.77969 1.79990 1.80517 1.82451 Alpha virt. eigenvalues -- 1.84239 1.86697 1.87339 1.88314 1.89901 Alpha virt. eigenvalues -- 1.91706 1.93583 1.97945 1.99872 2.02086 Alpha virt. eigenvalues -- 2.02863 2.07579 2.09226 2.11983 2.14062 Alpha virt. eigenvalues -- 2.16140 2.18062 2.19683 2.21543 2.22908 Alpha virt. eigenvalues -- 2.23715 2.25746 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 2.64485 Alpha virt. eigenvalues -- 2.70425 2.73869 2.75478 2.76764 2.78075 Alpha virt. eigenvalues -- 2.79966 2.80971 2.81556 2.83505 2.84793 Alpha virt. eigenvalues -- 2.87100 2.90064 2.91261 2.98249 3.03593 Alpha virt. eigenvalues -- 3.12051 3.20689 3.21804 3.23718 3.26788 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 -- 3.49572 3.51091 3.52612 3.54736 3.55508 Alpha virt. eigenvalues -- 3.55900 3.58829 3.60660 3.60858 3.63583 Alpha virt. eigenvalues -- 3.65383 3.65866 3.69911 3.72948 3.74006 Alpha virt. eigenvalues -- 3.80065 3.81761 3.85879 3.90878 3.93757 Alpha virt. eigenvalues -- 4.18885 4.19726 4.21135 4.23248 4.23809 Alpha virt. eigenvalues -- 4.27824 4.31085 4.39642 4.41592 4.42202 Alpha virt. eigenvalues -- 4.46308 5.97248 6.40383 6.43803 6.49428 Alpha virt. eigenvalues -- 9.10146 9.10293 9.23277 9.27080 9.46467 Alpha virt. eigenvalues -- 11.54724 11.66576 11.74061 23.85173 23.89528 Alpha virt. eigenvalues -- 23.96519 23.99478 24.01470 24.04313 66.89335 Alpha virt. eigenvalues -- 141.47487 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.759285 0.238800 0.014011 -0.053632 0.043782 -0.023585 2 Si 0.238800 11.528691 0.298625 -0.063769 -0.043155 0.001737 3 C 0.014011 0.298625 5.731337 0.091856 -0.067898 0.012175 4 C -0.053632 -0.063769 0.091856 5.301692 0.126089 -0.032914 5 C 0.043782 -0.043155 -0.067898 0.126089 5.382192 0.398935 6 H -0.023585 0.001737 0.012175 -0.032914 0.398935 0.608592 7 H -0.082490 0.018710 -0.009683 -0.049552 0.464248 -0.040269 8 H -0.008448 0.014243 -0.069609 0.453307 -0.054355 -0.008795 9 H 0.018780 0.003659 -0.018969 0.396242 -0.042436 -0.000696 10 H -0.015266 -0.006680 0.400702 -0.055985 0.020228 -0.000146 11 H 0.000892 -0.034248 0.383489 -0.018167 0.013710 -0.000188 12 F 0.049280 0.290701 0.016976 -0.008139 -0.025286 -0.000069 13 C -0.030228 0.267915 -0.077846 0.071017 -0.016777 -0.001003 14 C 0.043149 -0.112827 -0.003507 0.004029 -0.016742 -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 -0.004966 0.000093 -0.002003 -0.000480 0.001930 0.000007 18 H -0.000463 -0.031425 -0.010912 0.001045 0.001489 0.000008 19 H -0.000902 0.001348 0.007427 -0.006254 -0.001780 0.000031 20 H 0.396696 -0.029279 -0.001201 0.014058 -0.015869 -0.001308 21 H 0.374397 -0.010259 -0.014298 0.013393 -0.036117 -0.012375 7 8 9 10 11 12 1 C -0.082490 -0.008448 0.018780 -0.015266 0.000892 0.049280 2 Si 0.018710 0.014243 0.003659 -0.006680 -0.034248 0.290701 3 C -0.009683 -0.069609 -0.018969 0.400702 0.383489 0.016976 4 C -0.049552 0.453307 0.396242 -0.055985 -0.018167 -0.008139 5 C 0.464248 -0.054355 -0.042436 0.020228 0.013710 -0.025286 6 H -0.040269 -0.008795 -0.000696 -0.000146 -0.000188 -0.000069 7 H 0.588172 0.007955 -0.007802 0.000805 -0.000245 -0.000661 8 H 0.007955 0.604366 -0.040385 0.007551 -0.010779 -0.000153 9 H -0.007802 -0.040385 0.604992 -0.011523 -0.000674 -0.000046 10 H 0.000805 0.007551 -0.011523 0.562751 -0.030079 -0.001505 11 H -0.000245 -0.010779 -0.000674 -0.030079 0.575149 0.000668 12 F -0.000661 -0.000153 -0.000046 -0.001505 0.000668 9.253088 13 C 0.000851 -0.001115 -0.001457 -0.001262 0.001533 -0.023418 14 C -0.000701 -0.000124 0.000350 -0.001734 0.002817 -0.020200 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 0.000433 0.002363 20 H -0.008497 -0.000140 -0.000177 0.000019 0.000007 -0.002610 21 H 0.007592 0.001018 -0.000134 -0.000136 -0.000175 0.000627 13 14 15 16 17 18 1 C -0.030228 0.043149 -0.001462 0.000498 -0.004966 -0.000463 2 Si 0.267915 -0.112827 -0.002829 0.007059 0.000093 -0.031425 3 C -0.077846 -0.003507 -0.000624 0.000728 -0.002003 -0.010912 4 C 0.071017 0.004029 -0.000453 0.000306 -0.000480 0.001045 5 C -0.016777 -0.016742 -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 -0.001457 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 -0.023418 -0.020200 0.003293 -0.000234 -0.000508 -0.003725 13 C 5.538107 0.072474 -0.069324 -0.028736 -0.045843 0.413444 14 C 0.072474 5.339636 0.444932 0.396285 0.415718 -0.026798 15 H -0.069324 0.444932 0.548062 -0.031156 -0.031778 -0.005106 16 H -0.028736 0.396285 -0.031156 0.586864 -0.032735 -0.007433 17 H -0.045843 0.415718 -0.031778 -0.032735 0.577090 0.007490 18 H 0.413444 -0.026798 -0.005106 -0.007433 0.007490 0.572310 19 H 0.378016 -0.039699 0.007430 -0.007819 -0.005891 -0.035232 20 H -0.004189 0.001984 0.000073 0.000009 -0.000204 -0.000100 21 H 0.009740 -0.002893 0.000086 -0.000099 0.000584 -0.000045 19 20 21 1 C -0.000902 0.396696 0.374397 2 Si 0.001348 -0.029279 -0.010259 3 C 0.007427 -0.001201 -0.014298 4 C -0.006254 0.014058 0.013393 5 C -0.001780 -0.015869 -0.036117 6 H 0.000031 -0.001308 -0.012375 7 H 0.000000 -0.008497 0.007592 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 0.000433 0.000007 -0.000175 12 F 0.002363 -0.002610 0.000627 13 C 0.378016 -0.004189 0.009740 14 C -0.039699 0.001984 -0.002893 15 H 0.007430 0.000073 0.000086 16 H -0.007819 0.000009 -0.000099 17 H -0.005891 -0.000204 0.000584 18 H -0.035232 -0.000100 -0.000045 19 H 0.579649 0.000101 -0.000065 20 H 0.000101 0.561173 -0.031867 21 H -0.000065 -0.031867 0.578230 Mulliken charges: 1 1 C -0.718127 2 Si 1.662891 3 C -0.680775 4 C -0.183689 5 C -0.131642 6 H 0.100009 7 H 0.111555 8 H 0.105225 9 H 0.100255 10 H 0.132180 11 H 0.114447 12 F -0.530444 13 C -0.451901 14 C -0.496001 15 H 0.139304 16 H 0.116554 17 H 0.121463 18 H 0.123962 19 H 0.120616 20 H 0.121322 21 H 0.122797 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.474007 2 Si 1.662891 3 C -0.434149 4 C 0.021791 5 C 0.079922 12 F -0.530444 13 C -0.207323 14 C -0.118680 APT charges: 1 1 C -0.294571 2 Si 1.581530 3 C -0.290953 4 C 0.115120 5 C 0.120564 6 H -0.059646 7 H -0.040128 8 H -0.044720 9 H -0.054501 10 H -0.019664 11 H -0.002947 12 F -0.695505 13 C -0.276916 14 C 0.091092 15 H -0.007726 16 H -0.046739 17 H -0.015193 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 1.581530 3 C -0.313564 4 C 0.015899 5 C 0.020789 12 F -0.695505 13 C -0.316798 14 C 0.021433 Electronic spatial extent (au): = 1312.7774 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3886 Y= 0.5054 Z= -1.7665 Tot= 1.8780 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2815 YY= -57.9102 ZZ= -60.6488 XY= 0.3358 XZ= -1.9294 YZ= 1.3185 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3320 YY= 0.7033 ZZ= -2.0353 XY= 0.3358 XZ= -1.9294 YZ= 1.3185 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1164 YYY= -6.4700 ZZZ= 4.9917 XYY= 2.1066 XXY= -3.2571 XXZ= 4.3752 XZZ= -1.2440 YZZ= 2.0636 YYZ= 3.1082 XYZ= 2.4202 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.5220 YYYY= -363.3798 ZZZZ= -288.9841 XXXY= -7.4664 XXXZ= 4.0473 YYYX= -6.3468 YYYZ= -8.9308 ZZZX= 2.2418 ZZZY= -3.1455 XXYY= -256.2345 XXZZ= -242.0700 YYZZ= -107.1437 XXYZ= -5.0780 YYXZ= 1.6821 ZZXY= 1.3421 N-N= 4.849386607830D+02 E-N=-2.446226172376D+03 KE= 6.240392872986D+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 -0.000514371 0.000788654 -0.000574864 2 14 0.000033323 -0.000189848 -0.000251601 3 6 0.000405951 0.000246232 -0.000424384 4 6 -0.000052383 -0.000236315 0.000698030 5 6 -0.000277885 -0.000518687 0.000436395 6 1 0.000384407 0.000314438 0.000160005 7 1 -0.000386885 -0.000230349 -0.000136307 8 1 0.000225648 -0.000291198 0.000007339 9 1 -0.000111330 0.000235211 0.000031764 10 1 -0.000327988 0.000121878 -0.000111268 11 1 0.000122980 -0.000097853 0.000080533 12 9 -0.000010945 0.000022032 0.000011194 13 6 0.000263369 0.000094586 -0.000078275 14 6 -0.000073815 -0.000005742 0.000110523 15 1 0.000023990 0.000008727 0.000001137 16 1 -0.000028771 -0.000014002 -0.000019861 17 1 0.000014625 0.000006128 -0.000016762 18 1 -0.000067858 -0.000022950 0.000019942 19 1 -0.000096694 -0.000030301 0.000016062 20 1 -0.000043686 -0.000084285 0.000052765 21 1 0.000518316 -0.000116356 -0.000012365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000788654 RMS 0.000254647 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 484.9384109942 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-77271/392/Gau-380464.chk" B after Tr= 0.000024 -0.000020 0.000009 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=0.38D-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 0.51689977D+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 4.95D-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= 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 -- -66.10927 -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 -0.28818 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 0.20089 0.20544 0.20787 Alpha virt. eigenvalues -- 0.21155 0.22864 0.22944 0.24344 0.24929 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 0.46185 0.46695 0.47239 0.48913 Alpha virt. eigenvalues -- 0.51200 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 0.73400 0.74242 0.75114 Alpha virt. eigenvalues -- 0.75444 0.76415 0.77450 0.80307 0.80940 Alpha virt. eigenvalues -- 0.83225 0.85833 0.86576 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 1.08607 1.09054 Alpha virt. eigenvalues -- 1.13131 1.14718 1.15524 1.18234 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 1.68243 1.69490 1.72956 Alpha virt. eigenvalues -- 1.73784 1.77931 1.80059 1.80560 1.82401 Alpha virt. eigenvalues -- 1.84340 1.86691 1.87213 1.88431 1.89852 Alpha virt. eigenvalues -- 1.91658 1.93544 1.98104 1.99896 2.02045 Alpha virt. eigenvalues -- 2.02957 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 -- 2.39577 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 2.75609 2.76792 2.78142 Alpha virt. eigenvalues -- 2.80058 2.80922 2.81532 2.83462 2.84872 Alpha virt. eigenvalues -- 2.87126 2.90179 2.91159 2.98196 3.03608 Alpha virt. eigenvalues -- 3.12009 3.20582 3.21822 3.23695 3.26768 Alpha virt. eigenvalues -- 3.27638 3.28694 3.29435 3.32865 3.35975 Alpha virt. eigenvalues -- 3.40582 3.41939 3.44005 3.44712 3.47394 Alpha virt. eigenvalues -- 3.49561 3.51064 3.52592 3.54696 3.55452 Alpha virt. eigenvalues -- 3.55941 3.58724 3.60697 3.60855 3.63623 Alpha virt. eigenvalues -- 3.65314 3.65858 3.69927 3.72946 3.73911 Alpha virt. eigenvalues -- 3.80102 3.81711 3.85855 3.90976 3.93735 Alpha virt. eigenvalues -- 4.18918 4.19698 4.21152 4.23227 4.23784 Alpha virt. eigenvalues -- 4.27782 4.31099 4.39700 4.41677 4.42216 Alpha virt. eigenvalues -- 4.46420 5.97208 6.40398 6.43810 6.49442 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 -- 23.96532 23.99478 24.01475 24.04334 66.89353 Alpha virt. eigenvalues -- 141.47434 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.762981 0.238674 0.014330 -0.053806 0.040697 -0.024823 2 Si 0.238674 11.529873 0.296814 -0.062775 -0.042494 0.001742 3 C 0.014330 0.296814 5.727888 0.093740 -0.066081 0.012142 4 C -0.053806 -0.062775 0.093740 5.300528 0.124612 -0.032322 5 C 0.040697 -0.042494 -0.066081 0.124612 5.384179 0.399372 6 H -0.024823 0.001742 0.012142 -0.032322 0.399372 0.608689 7 H -0.081008 0.018534 -0.009946 -0.049525 0.463473 -0.040347 8 H -0.008022 0.014378 -0.070439 0.453481 -0.054743 -0.008743 9 H 0.018769 0.003677 -0.018799 0.396591 -0.042810 -0.000702 10 H -0.015221 -0.006501 0.400911 -0.056581 0.020190 -0.000148 11 H 0.001017 -0.034178 0.383904 -0.018336 0.013493 -0.000183 12 F 0.049207 0.290236 0.017629 -0.008237 -0.025456 -0.000070 13 C -0.029876 0.268066 -0.076967 0.071029 -0.017472 -0.000993 14 C 0.042909 -0.112667 -0.003953 0.004219 -0.016808 -0.000157 15 H -0.001430 -0.002875 -0.000618 -0.000462 -0.000468 0.000001 16 H 0.000500 0.007070 0.000730 0.000308 -0.000076 -0.000000 17 H -0.005077 0.000135 -0.002000 -0.000499 0.001995 0.000007 18 H -0.000531 -0.031433 -0.010929 0.001022 0.001567 0.000008 19 H -0.000894 0.001329 0.007566 -0.006411 -0.001757 0.000031 20 H 0.396225 -0.029312 -0.001366 0.014245 -0.015464 -0.001329 21 H 0.373599 -0.010739 -0.014289 0.013361 -0.034782 -0.012361 7 8 9 10 11 12 1 C -0.081008 -0.008022 0.018769 -0.015221 0.001017 0.049207 2 Si 0.018534 0.014378 0.003677 -0.006501 -0.034178 0.290236 3 C -0.009946 -0.070439 -0.018799 0.400911 0.383904 0.017629 4 C -0.049525 0.453481 0.396591 -0.056581 -0.018336 -0.008237 5 C 0.463473 -0.054743 -0.042810 0.020190 0.013493 -0.025456 6 H -0.040347 -0.008743 -0.000702 -0.000148 -0.000183 -0.000070 7 H 0.587862 0.007978 -0.007866 0.000823 -0.000247 -0.000641 8 H 0.007978 0.604879 -0.040277 0.007677 -0.010832 -0.000156 9 H -0.007866 -0.040277 0.604905 -0.011556 -0.000665 -0.000045 10 H 0.000823 0.007677 -0.011556 0.563336 -0.030099 -0.001588 11 H -0.000247 -0.010832 -0.000665 -0.030099 0.575091 0.000670 12 F -0.000641 -0.000156 -0.000045 -0.001588 0.000670 9.253314 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 0.002370 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 0.042909 -0.001430 0.000500 -0.005077 -0.000531 2 Si 0.268066 -0.112667 -0.002875 0.007070 0.000135 -0.031433 3 C -0.076967 -0.003953 -0.000618 0.000730 -0.002000 -0.010929 4 C 0.071029 0.004219 -0.000462 0.000308 -0.000499 0.001022 5 C -0.017472 -0.016808 -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 5.537706 0.073106 -0.069329 -0.028807 -0.045738 0.413368 14 C 0.073106 5.339210 0.444990 0.396271 0.415561 -0.026738 15 H -0.069329 0.444990 0.547884 -0.031154 -0.031744 -0.005084 16 H -0.028807 0.396271 -0.031154 0.586940 -0.032768 -0.007443 17 H -0.045738 0.415561 -0.031744 -0.032768 0.577191 0.007487 18 H 0.413368 -0.026738 -0.005084 -0.007443 0.007487 0.572187 19 H 0.377783 -0.039565 0.007418 -0.007830 -0.005876 -0.035195 20 H -0.004158 0.001959 0.000073 0.000009 -0.000202 -0.000100 21 H 0.009903 -0.002935 0.000086 -0.000101 0.000603 -0.000047 19 20 21 1 C -0.000894 0.396225 0.373599 2 Si 0.001329 -0.029312 -0.010739 3 C 0.007566 -0.001366 -0.014289 4 C -0.006411 0.014245 0.013361 5 C -0.001757 -0.015464 -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 0.002370 -0.002591 0.000633 13 C 0.377783 -0.004158 0.009903 14 C -0.039565 0.001959 -0.002935 15 H 0.007418 0.000073 0.000086 16 H -0.007830 0.000009 -0.000101 17 H -0.005876 -0.000202 0.000603 18 H -0.035195 -0.000100 -0.000047 19 H 0.579603 0.000100 -0.000068 20 H 0.000100 0.560938 -0.031764 21 H -0.000068 -0.031764 0.577734 Mulliken charges: 1 1 C -0.718221 2 Si 1.662445 3 C -0.680266 4 C -0.184182 5 C -0.131167 6 H 0.100186 7 H 0.111722 8 H 0.104970 9 H 0.100173 10 H 0.131748 11 H 0.114453 12 F -0.530354 13 C -0.452416 14 C -0.495905 15 H 0.139393 16 H 0.116600 17 H 0.121403 18 H 0.124080 19 H 0.120732 20 H 0.121432 21 H 0.123173 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473615 2 Si 1.662445 3 C -0.434064 4 C 0.020960 5 C 0.080740 12 F -0.530354 13 C -0.207604 14 C -0.118509 APT charges: 1 1 C -0.293781 2 Si 1.580786 3 C -0.291426 4 C 0.115407 5 C 0.120354 6 H -0.059572 7 H -0.039722 8 H -0.044983 9 H -0.054461 10 H -0.019884 11 H -0.002882 12 F -0.695795 13 C -0.276711 14 C 0.091184 15 H -0.007548 16 H -0.046765 17 H -0.015147 18 H -0.026072 19 H -0.013855 20 H -0.008668 21 H -0.010459 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.312908 2 Si 1.580786 3 C -0.314191 4 C 0.015962 5 C 0.021059 12 F -0.695795 13 C -0.316638 14 C 0.021725 Electronic spatial extent (au): = 1312.7293 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3869 Y= 0.5032 Z= -1.7673 Tot= 1.8778 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2667 YY= -57.9152 ZZ= -60.6642 XY= 0.3542 XZ= -1.9620 YZ= 1.3306 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3487 YY= 0.7001 ZZ= -2.0488 XY= 0.3542 XZ= -1.9620 YZ= 1.3306 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0623 YYY= -6.4654 ZZZ= 4.9941 XYY= 2.1344 XXY= -3.2842 XXZ= 4.5092 XZZ= -1.2247 YZZ= 2.0517 YYZ= 3.0829 XYZ= 2.3904 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.3347 YYYY= -363.4010 ZZZZ= -288.9711 XXXY= -7.3273 XXXZ= 3.8846 YYYX= -6.4019 YYYZ= -8.9026 ZZZX= 2.2969 ZZZY= -3.1428 XXYY= -256.2484 XXZZ= -242.1253 YYZZ= -107.1682 XXYZ= -5.0366 YYXZ= 1.6589 ZZXY= 1.3744 N-N= 4.849384109942D+02 E-N=-2.446226449753D+03 KE= 6.240395100666D+02 Exact polarizability: 108.083 0.772 88.518 -0.661 2.811 80.890 Approx polarizability: 132.869 -0.457 124.798 -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 0.000519476 -0.000782005 0.000568088 2 14 -0.000032183 0.000188462 0.000251173 3 6 -0.000405380 -0.000250035 0.000425722 4 6 0.000051312 0.000236900 -0.000702193 5 6 0.000267262 0.000521864 -0.000432626 6 1 -0.000380950 -0.000321792 -0.000156413 7 1 0.000386797 0.000230532 0.000131621 8 1 -0.000226257 0.000290848 -0.000005797 9 1 0.000113083 -0.000235598 -0.000033343 10 1 0.000330064 -0.000121592 0.000107487 11 1 -0.000122127 0.000098472 -0.000081187 12 9 0.000010912 -0.000022888 -0.000011517 13 6 -0.000264045 -0.000094279 0.000078208 14 6 0.000073874 0.000007467 -0.000109160 15 1 -0.000024298 -0.000008060 -0.000000443 16 1 0.000029153 0.000015990 0.000020451 17 1 -0.000015072 -0.000005355 0.000018065 18 1 0.000068385 0.000024695 -0.000020386 19 1 0.000097222 0.000031744 -0.000015824 20 1 0.000042810 0.000082884 -0.000052101 21 1 -0.000520037 0.000111747 0.000020173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000782005 RMS 0.000254371 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 484.9377052237 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-77271/392/Gau-380464.chk" B after Tr= -0.000027 -0.000165 -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) = -626.034845207 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 0.51883926D+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 4.52D-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= 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 -24.64785 -10.17191 -10.17106 -10.16599 Alpha occ. eigenvalues -- -10.16083 -10.15292 -10.15249 -5.27931 -3.64010 Alpha occ. eigenvalues -- -3.63662 -3.63590 -1.16475 -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 0.24351 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 0.42063 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 -- 0.55723 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 1.44114 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 -- 1.73790 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 1.93555 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 2.60907 2.64470 Alpha virt. eigenvalues -- 2.70415 2.73770 2.75554 2.76774 2.78107 Alpha virt. eigenvalues -- 2.80005 2.80944 2.81563 2.83435 2.84853 Alpha virt. eigenvalues -- 2.87106 2.90161 2.91121 2.98235 3.03584 Alpha virt. eigenvalues -- 3.12028 3.20615 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 3.55489 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 4.21156 4.23232 4.23794 Alpha virt. eigenvalues -- 4.27791 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 9.10299 9.23269 9.27068 9.46465 Alpha virt. eigenvalues -- 11.54721 11.66561 11.74039 23.85184 23.89526 Alpha virt. eigenvalues -- 23.96523 23.99477 24.01472 24.04325 66.89345 Alpha virt. eigenvalues -- 141.47460 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.762038 0.238356 0.013936 -0.053218 0.040645 -0.023642 2 Si 0.238356 11.529386 0.297765 -0.063893 -0.041863 0.001697 3 C 0.013936 0.297765 5.728779 0.094381 -0.067012 0.012299 4 C -0.053218 -0.063893 0.094381 5.300105 0.125377 -0.033202 5 C 0.040645 -0.041863 -0.067012 0.125377 5.383531 0.398905 6 H -0.023642 0.001697 0.012299 -0.033202 0.398905 0.608858 7 H -0.081278 0.018577 -0.009921 -0.050087 0.464118 -0.040323 8 H -0.008139 0.014385 -0.070459 0.453095 -0.054037 -0.008805 9 H 0.018562 0.003698 -0.019596 0.396791 -0.041967 -0.000701 10 H -0.015256 -0.006593 0.400918 -0.056453 0.020289 -0.000149 11 H 0.000879 -0.034223 0.383685 -0.018004 0.013565 -0.000187 12 F 0.049339 0.290403 0.017298 -0.008063 -0.025592 -0.000069 13 C -0.029518 0.267773 -0.077054 0.070881 -0.017523 -0.000986 14 C 0.042952 -0.112743 -0.003893 0.004142 -0.016763 -0.000154 15 H -0.001445 -0.002831 -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 0.000116 -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 0.396383 -0.029206 -0.001246 0.014210 -0.015865 -0.001325 21 H 0.373848 -0.010522 -0.014286 0.013316 -0.035224 -0.012326 7 8 9 10 11 12 1 C -0.081278 -0.008139 0.018562 -0.015256 0.000879 0.049339 2 Si 0.018577 0.014385 0.003698 -0.006593 -0.034223 0.290403 3 C -0.009921 -0.070459 -0.019596 0.400918 0.383685 0.017298 4 C -0.050087 0.453095 0.396791 -0.056453 -0.018004 -0.008063 5 C 0.464118 -0.054037 -0.041967 0.020289 0.013565 -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 0.604746 -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 9.253233 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 -0.020247 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 0.001408 -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 -0.029518 0.042952 -0.001445 0.000498 -0.005035 -0.000509 2 Si 0.267773 -0.112743 -0.002831 0.007074 0.000116 -0.031378 3 C -0.077054 -0.003893 -0.000618 0.000732 -0.002001 -0.010888 4 C 0.070881 0.004142 -0.000460 0.000305 -0.000489 0.001003 5 C -0.017523 -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 0.001408 12 F -0.023437 -0.020247 0.003297 -0.000234 -0.000508 -0.003719 13 C 5.537832 0.072888 -0.069321 -0.028761 -0.045797 0.413433 14 C 0.072888 5.339481 0.444954 0.396271 0.415617 -0.026819 15 H -0.069321 0.444954 0.547945 -0.031149 -0.031772 -0.005095 16 H -0.028761 0.396271 -0.031149 0.586877 -0.032755 -0.007436 17 H -0.045797 0.415617 -0.031772 -0.032755 0.577216 0.007492 18 H 0.413433 -0.026819 -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 0.009755 -0.002879 0.000086 -0.000101 0.000595 -0.000046 19 20 21 1 C -0.000900 0.396383 0.373848 2 Si 0.001374 -0.029206 -0.010522 3 C 0.007496 -0.001246 -0.014286 4 C -0.006327 0.014210 0.013316 5 C -0.001761 -0.015865 -0.035224 6 H 0.000031 -0.001325 -0.012326 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 0.009755 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 0.577883 Mulliken charges: 1 1 C -0.718497 2 Si 1.662648 3 C -0.680313 4 C -0.183411 5 C -0.131785 6 H 0.100063 7 H 0.111708 8 H 0.104971 9 H 0.100260 10 H 0.131863 11 H 0.114405 12 F -0.530360 13 C -0.452353 14 C -0.495721 15 H 0.139358 16 H 0.116582 17 H 0.121396 18 H 0.124022 19 H 0.120670 20 H 0.121404 21 H 0.123091 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.474002 2 Si 1.662648 3 C -0.434045 4 C 0.021819 5 C 0.079986 12 F -0.530360 13 C -0.207661 14 C -0.118385 APT charges: 1 1 C -0.293963 2 Si 1.581218 3 C -0.291395 4 C 0.115255 5 C 0.120517 6 H -0.059663 7 H -0.039720 8 H -0.045089 9 H -0.054442 10 H -0.020057 11 H -0.003070 12 F -0.695702 13 C -0.276849 14 C 0.091141 15 H -0.007638 16 H -0.046761 17 H -0.015237 18 H -0.025978 19 H -0.013840 20 H -0.008495 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 1.581218 3 C -0.314522 4 C 0.015724 5 C 0.021134 12 F -0.695702 13 C -0.316667 14 C 0.021505 Electronic spatial extent (au): = 1312.7652 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3868 Y= 0.5059 Z= -1.7675 Tot= 1.8787 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= 0.6949 ZZ= -2.0441 XY= 0.3543 XZ= -1.9507 YZ= 1.3276 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0649 YYY= -6.4489 ZZZ= 4.9980 XYY= 2.1392 XXY= -3.3002 XXZ= 4.4537 XZZ= -1.2281 YZZ= 2.0569 YYZ= 3.0867 XYZ= 2.3979 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.3157 YYYY= -363.4290 ZZZZ= -288.9895 XXXY= -7.3610 XXXZ= 3.9120 YYYX= -6.3592 YYYZ= -8.9220 ZZZX= 2.2497 ZZZY= -3.1373 XXYY= -256.2505 XXZZ= -242.1004 YYZZ= -107.1537 XXYZ= -5.0308 YYXZ= 1.6879 ZZXY= 1.3674 N-N= 4.849377052237D+02 E-N=-2.446224599246D+03 KE= 6.240393664360D+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 -0.000058301 0.000253063 0.000278910 2 14 -0.000073323 -0.000283032 0.000021562 3 6 0.000091572 0.000202656 0.000274737 4 6 0.000968560 -0.001202992 -0.000451459 5 6 -0.001294627 -0.000744495 -0.000822821 6 1 0.000330513 0.000402425 0.000282331 7 1 0.000357359 0.000295006 0.000185411 8 1 -0.000205070 0.000390089 0.000090340 9 1 -0.000166350 0.000521177 0.000200215 10 1 0.000058193 -0.000021954 0.000010850 11 1 -0.000109624 0.000071829 -0.000046903 12 9 0.000011183 0.000037024 -0.000003963 13 6 0.000088154 0.000053547 -0.000014496 14 6 -0.000012362 0.000048136 -0.000001844 15 1 -0.000002749 -0.000014208 -0.000003984 16 1 -0.000004078 -0.000016627 -0.000001412 17 1 -0.000004226 0.000002397 0.000000913 18 1 -0.000049425 -0.000016121 0.000015845 19 1 -0.000001793 0.000005424 0.000001989 20 1 0.000150695 0.000010817 -0.000006410 21 1 -0.000074302 0.000005839 -0.000009812 ------------------------------------------------------------------- Cartesian Forces: Max 0.001294627 RMS 0.000334868 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 484.9393350952 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-77271/392/Gau-380464.chk" B after Tr= 0.000027 0.000165 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) = -626.034845178 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 0.51467098D+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= 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 -24.64790 -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 -1.16480 -0.80774 -0.76043 Alpha occ. eigenvalues -- -0.71203 -0.65210 -0.62025 -0.57006 -0.51462 Alpha occ. eigenvalues -- -0.47204 -0.46754 -0.44922 -0.44090 -0.43057 Alpha occ. eigenvalues -- -0.41328 -0.40907 -0.39081 -0.37097 -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 0.22848 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 1.09059 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 1.35510 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 2.21577 2.22817 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 2.46516 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 -- 2.87120 2.90080 2.91298 2.98215 3.03614 Alpha virt. eigenvalues -- 3.12033 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 4.31083 4.39643 4.41623 4.42257 Alpha virt. eigenvalues -- 4.46355 5.97230 6.40389 6.43806 6.49432 Alpha virt. eigenvalues -- 9.10149 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 5.760235 0.239113 0.014396 -0.054221 0.043829 -0.024750 2 Si 0.239113 11.529169 0.297672 -0.062641 -0.043778 0.001782 3 C 0.014396 0.297672 5.730458 0.091199 -0.066957 0.012020 4 C -0.054221 -0.062641 0.091199 5.302188 0.125272 -0.032038 5 C 0.043829 -0.043778 -0.066957 0.125272 5.382890 0.399387 6 H -0.024750 0.001782 0.012020 -0.032038 0.399387 0.608419 7 H -0.082224 0.018666 -0.009714 -0.048981 0.463610 -0.040295 8 H -0.008337 0.014235 -0.069590 0.453693 -0.055052 -0.008734 9 H 0.018988 0.003639 -0.018166 0.396029 -0.043282 -0.000697 10 H -0.015233 -0.006587 0.400696 -0.056111 0.020132 -0.000145 11 H 0.001030 -0.034202 0.383705 -0.018500 0.013637 -0.000184 12 F 0.049148 0.290531 0.017311 -0.008315 -0.025148 -0.000070 13 C -0.030581 0.268208 -0.077751 0.071165 -0.016734 -0.001010 14 C 0.043109 -0.112753 -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 0.001306 0.007497 -0.006339 -0.001775 0.000031 20 H 0.396532 -0.029384 -0.001321 0.014093 -0.015465 -0.001312 21 H 0.374148 -0.010475 -0.014302 0.013443 -0.035671 -0.012411 7 8 9 10 11 12 1 C -0.082224 -0.008337 0.018988 -0.015233 0.001030 0.049148 2 Si 0.018666 0.014235 0.003639 -0.006587 -0.034202 0.290531 3 C -0.009714 -0.069590 -0.018166 0.400696 0.383705 0.017311 4 C -0.048981 0.453693 0.396029 -0.056111 -0.018500 -0.008315 5 C 0.463610 -0.055052 -0.043282 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 -0.040340 0.007584 -0.010803 -0.000153 9 H -0.007863 -0.040340 0.605149 -0.011505 -0.000680 -0.000045 10 H 0.000810 0.007584 -0.011505 0.562947 -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 9.253173 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 -0.020127 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 -0.030581 0.043109 -0.001447 0.000501 -0.005008 -0.000485 2 Si 0.268208 -0.112753 -0.002873 0.007055 0.000111 -0.031480 3 C -0.077751 -0.003572 -0.000624 0.000726 -0.002001 -0.010954 4 C 0.071165 0.004108 -0.000455 0.000309 -0.000489 0.001064 5 C -0.016734 -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 -0.020127 0.003298 -0.000235 -0.000509 -0.003726 13 C 5.537967 0.072694 -0.069333 -0.028783 -0.045784 0.413378 14 C 0.072694 5.339366 0.444967 0.396285 0.415662 -0.026716 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 0.577065 0.007485 18 H 0.413378 -0.026716 -0.005094 -0.007441 0.007485 0.572283 19 H 0.377928 -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 0.396532 0.374148 2 Si 0.001306 -0.029384 -0.010475 3 C 0.007497 -0.001321 -0.014302 4 C -0.006339 0.014093 0.013443 5 C -0.001775 -0.015465 -0.035671 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 0.377928 -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 0.560977 -0.031832 21 H -0.000064 -0.031832 0.578078 Mulliken charges: 1 1 C -0.717846 2 Si 1.662686 3 C -0.680730 4 C -0.184472 5 C -0.131041 6 H 0.100139 7 H 0.111576 8 H 0.105229 9 H 0.100179 10 H 0.132064 11 H 0.114498 12 F -0.530440 13 C -0.451960 14 C -0.496186 15 H 0.139339 16 H 0.116572 17 H 0.121470 18 H 0.124020 19 H 0.120678 20 H 0.121352 21 H 0.122874 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473620 2 Si 1.662686 3 C -0.434167 4 C 0.020935 5 C 0.080674 12 F -0.530440 13 C -0.207263 14 C -0.118804 APT charges: 1 1 C -0.294386 2 Si 1.581095 3 C -0.290982 4 C 0.115267 5 C 0.120400 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 -0.276777 14 C 0.091135 15 H -0.007636 16 H -0.046743 17 H -0.015104 18 H -0.026156 19 H -0.013834 20 H -0.008829 21 H -0.010790 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.314005 2 Si 1.581095 3 C -0.313235 4 C 0.016138 5 C 0.020719 12 F -0.695597 13 C -0.316768 14 C 0.021652 Electronic spatial extent (au): = 1312.7416 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3886 Y= 0.5027 Z= -1.7663 Tot= 1.8771 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2836 YY= -57.9060 ZZ= -60.6548 XY= 0.3357 XZ= -1.9409 YZ= 1.3214 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3312 YY= 0.7088 ZZ= -2.0400 XY= 0.3357 XZ= -1.9409 YZ= 1.3214 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1156 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= 2.4128 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.5489 YYYY= -363.3501 ZZZZ= -288.9661 XXXY= -7.4331 XXXZ= 4.0188 YYYX= -6.3886 YYYZ= -8.9118 ZZZX= 2.2885 ZZZY= -3.1513 XXYY= -256.2329 XXZZ= -242.0960 YYZZ= -107.1579 XXYZ= -5.0840 YYXZ= 1.6530 ZZXY= 1.3492 N-N= 4.849393350952D+02 E-N=-2.446227936945D+03 KE= 6.240394189252D+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 0.000061551 -0.000253092 -0.000278588 2 14 0.000074403 0.000282332 -0.000021773 3 6 -0.000088873 -0.000204711 -0.000275631 4 6 -0.000980220 0.001199917 0.000440789 5 6 0.001279410 0.000752700 0.000831472 6 1 -0.000323723 -0.000411641 -0.000278730 7 1 -0.000354497 -0.000294688 -0.000193743 8 1 0.000205091 -0.000391893 -0.000084631 9 1 0.000176092 -0.000519046 -0.000201576 10 1 -0.000057588 0.000020710 -0.000012010 11 1 0.000110814 -0.000071650 0.000045791 12 9 -0.000011292 -0.000037835 0.000003569 13 6 -0.000088766 -0.000052961 0.000014949 14 6 0.000012333 -0.000046517 0.000003134 15 1 0.000002439 0.000014873 0.000004698 16 1 0.000004466 0.000018591 0.000001974 17 1 0.000003751 -0.000001605 0.000000398 18 1 0.000050012 0.000017696 -0.000016327 19 1 0.000002241 -0.000003911 -0.000002161 20 1 -0.000151227 -0.000011591 0.000007636 21 1 0.000073584 -0.000005676 0.000010759 ------------------------------------------------------------------- Cartesian Forces: Max 0.001279410 RMS 0.000334832 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 484.9406432989 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-77271/392/Gau-380464.chk" B after Tr= 0.000093 -0.000030 0.000013 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 0.51099298D+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= 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 -- -66.10924 -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 -0.33087 -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 0.72292 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 3.44036 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 3.65877 3.69880 3.72927 3.73954 Alpha virt. eigenvalues -- 3.80085 3.81781 3.85844 3.90961 3.93714 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 9.46469 Alpha virt. eigenvalues -- 11.54699 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 5.761922 0.238644 0.014197 -0.054313 0.043069 -0.024019 2 Si 0.238644 11.529418 0.297249 -0.062550 -0.042608 0.001698 3 C 0.014197 0.297249 5.729652 0.093548 -0.066778 0.012341 4 C -0.054313 -0.062550 0.093548 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 -0.048772 0.464347 -0.040308 8 H -0.008284 0.014186 -0.070865 0.453572 -0.053580 -0.008717 9 H 0.018937 0.003636 -0.018892 0.396017 -0.042509 -0.000713 10 H -0.015241 -0.006579 0.400663 -0.056448 0.020402 -0.000150 11 H 0.001019 -0.034085 0.383939 -0.018454 0.013510 -0.000185 12 F 0.049141 0.290403 0.017423 -0.008227 -0.025255 -0.000070 13 C -0.030544 0.267856 -0.077245 0.071271 -0.017197 -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 0.000088 -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 0.007508 -0.006333 -0.001779 0.000031 20 H 0.396798 -0.029314 -0.001225 0.014096 -0.015903 -0.001311 21 H 0.373740 -0.010400 -0.014352 0.013572 -0.035534 -0.012414 7 8 9 10 11 12 1 C -0.082756 -0.008284 0.018937 -0.015241 0.001019 0.049141 2 Si 0.018594 0.014186 0.003636 -0.006579 -0.034085 0.290403 3 C -0.009903 -0.070865 -0.018892 0.400663 0.383939 0.017423 4 C -0.048772 0.453572 0.396017 -0.056448 -0.018454 -0.008227 5 C 0.464347 -0.053580 -0.042509 0.020402 0.013510 -0.025255 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 -0.001135 -0.001455 -0.001247 0.001375 -0.023504 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 0.267856 -0.112520 -0.002846 0.007065 0.000088 -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 -0.017197 -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 -0.001135 -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 0.001375 0.002821 0.000005 -0.000015 0.000015 0.001416 12 F -0.023504 -0.020220 0.003299 -0.000234 -0.000508 -0.003724 13 C 5.538830 0.072145 -0.069325 -0.028750 -0.045826 0.413361 14 C 0.072145 5.339610 0.444949 0.396253 0.415707 -0.026723 15 H -0.069325 0.444949 0.547993 -0.031159 -0.031756 -0.005095 16 H -0.028750 0.396253 -0.031159 0.586924 -0.032753 -0.007440 17 H -0.045826 0.415707 -0.031756 -0.032753 0.577106 0.007488 18 H 0.413361 -0.026723 -0.005095 -0.007440 0.007488 0.572284 19 H 0.377870 -0.039612 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 0.007508 -0.001225 -0.014352 4 C -0.006333 0.014096 0.013572 5 C -0.001779 -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 0.377870 -0.004224 0.009924 14 C -0.039612 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 1.662167 3 C -0.680737 4 C -0.183734 5 C -0.131530 6 H 0.100118 7 H 0.111797 8 H 0.105203 9 H 0.100241 10 H 0.131878 11 H 0.114440 12 F -0.530373 13 C -0.452018 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 1.662167 3 C -0.434419 4 C 0.021709 5 C 0.080385 12 F -0.530373 13 C -0.207403 14 C -0.118376 APT charges: 1 1 C -0.294215 2 Si 1.580850 3 C -0.291248 4 C 0.115333 5 C 0.120473 6 H -0.059538 7 H -0.039609 8 H -0.044568 9 H -0.054391 10 H -0.019915 11 H -0.002944 12 F -0.695694 13 C -0.276849 14 C 0.091147 15 H -0.007644 16 H -0.046775 17 H -0.015150 18 H -0.026109 19 H -0.013851 20 H -0.008684 21 H -0.010619 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313518 2 Si 1.580850 3 C -0.314107 4 C 0.016374 5 C 0.021326 12 F -0.695694 13 C -0.316809 14 C 0.021579 Electronic spatial extent (au): = 1312.7150 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= -1.2676 YZZ= 2.0575 YYZ= 3.1026 XYZ= 2.3780 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.5730 YYYY= -363.4457 ZZZZ= -288.9358 XXXY= -7.3770 XXXZ= 3.9803 YYYX= -6.4109 YYYZ= -8.9340 ZZZX= 2.2850 ZZZY= -3.1232 XXYY= -256.2170 XXZZ= -242.0550 YYZZ= -107.1573 XXYZ= -5.0009 YYXZ= 1.6538 ZZXY= 1.3653 N-N= 4.849406432989D+02 E-N=-2.446231461254D+03 KE= 6.240396954412D+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 0.000066688 -0.000196394 -0.000382685 2 14 -0.000082433 0.000008407 -0.000040096 3 6 0.000048814 0.000177037 0.000422656 4 6 0.000217077 -0.001458349 -0.000237151 5 6 0.000677241 0.001176826 0.000336246 6 1 -0.000093067 -0.000036858 -0.000019656 7 1 -0.000432910 -0.000531313 -0.000328407 8 1 -0.000236614 0.000717688 0.000233929 9 1 -0.000079090 0.000110537 0.000012036 10 1 0.000092588 -0.000104003 -0.000014019 11 1 -0.000173185 0.000036101 -0.000028203 12 9 0.000013677 0.000001162 0.000032674 13 6 -0.000001356 -0.000000774 0.000014762 14 6 0.000001639 -0.000014479 -0.000012780 15 1 -0.000003844 0.000004807 0.000001732 16 1 0.000002149 0.000006779 0.000001070 17 1 0.000001628 -0.000000013 0.000003932 18 1 0.000008062 0.000003961 -0.000010162 19 1 0.000005579 -0.000003416 -0.000001291 20 1 -0.000158433 0.000047563 -0.000031320 21 1 0.000125790 0.000054734 0.000046733 ------------------------------------------------------------------- Cartesian Forces: Max 0.001458349 RMS 0.000306870 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 484.9364049668 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-77271/392/Gau-380464.chk" B after Tr= -0.000093 0.000030 -0.000013 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 0.52233356D+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= 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 -24.64789 -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 -0.44095 -0.43039 Alpha occ. eigenvalues -- -0.41320 -0.40906 -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 -- 0.11923 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 0.18162 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 0.89274 Alpha virt. eigenvalues -- 0.92247 0.94088 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 -- 1.91698 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 -- 2.51752 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 5.760371 0.238834 0.014143 -0.053161 0.041398 -0.024379 2 Si 0.238834 11.529132 0.298187 -0.063974 -0.043055 0.001779 3 C 0.014143 0.298187 5.729599 0.092023 -0.067216 0.011979 4 C -0.053161 -0.063974 0.092023 5.300007 0.128027 -0.032723 5 C 0.041398 -0.043055 -0.067216 0.128027 5.382631 0.399739 6 H -0.024379 0.001779 0.011979 -0.032723 0.399739 0.608487 7 H -0.080746 0.018653 -0.009725 -0.050311 0.463373 -0.040309 8 H -0.008181 0.014435 -0.069188 0.453220 -0.055533 -0.008822 9 H 0.018614 0.003700 -0.018872 0.396810 -0.042736 -0.000684 10 H -0.015244 -0.006601 0.400945 -0.056106 0.020010 -0.000144 11 H 0.000889 -0.034340 0.383456 -0.018056 0.013695 -0.000186 12 F 0.049347 0.290533 0.017189 -0.008154 -0.025485 -0.000069 13 C -0.029565 0.268127 -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 -0.031433 -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 0.000889 0.049347 2 Si 0.018653 0.014435 0.003700 -0.006601 -0.034340 0.290533 3 C -0.009725 -0.069188 -0.018872 0.400945 0.383456 0.017189 4 C -0.050311 0.453220 0.396810 -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 0.001560 -0.023501 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 -0.008441 -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 0.268127 -0.112972 -0.002857 0.007064 0.000138 -0.031433 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 0.001560 0.002825 0.000005 -0.000015 0.000015 0.001401 12 F -0.023501 -0.020153 0.003295 -0.000234 -0.000508 -0.003721 13 C 5.536978 0.073427 -0.069328 -0.028794 -0.045754 0.413453 14 C 0.073427 5.339243 0.444973 0.396302 0.415571 -0.026813 15 H -0.069328 0.444973 0.547952 -0.031151 -0.031766 -0.005095 16 H -0.028794 0.396302 -0.031151 0.586880 -0.032750 -0.007437 17 H -0.045754 0.415571 -0.031766 -0.032750 0.577175 0.007489 18 H 0.413453 -0.026813 -0.005095 -0.007437 0.007489 0.572212 19 H 0.377929 -0.039652 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 -0.008441 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 0.377929 -0.004122 0.009720 14 C -0.039652 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 -0.718335 2 Si 1.663166 3 C -0.680301 4 C -0.184154 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 -0.496187 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 -0.433788 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 -0.294130 2 Si 1.581464 3 C -0.291126 4 C 0.115178 5 C 0.120437 6 H -0.059684 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 -0.276777 14 C 0.091129 15 H -0.007630 16 H -0.046729 17 H -0.015190 18 H -0.026026 19 H -0.013822 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 -0.313173 2 Si 1.581464 3 C -0.313645 4 C 0.015482 5 C 0.020521 12 F -0.695603 13 C -0.316625 14 C 0.021579 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= -3.2713 XXZ= 4.4386 XZZ= -1.2003 YZZ= 2.0578 YYZ= 3.0883 XYZ= 2.4326 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.2854 YYYY= -363.3331 ZZZZ= -289.0216 XXXY= -7.4174 XXXZ= 3.9517 YYYX= -6.3381 YYYZ= -8.9000 ZZZX= 2.2527 ZZZY= -3.1649 XXYY= -256.2646 XXZZ= -242.1426 YYZZ= -107.1542 XXYZ= -5.1139 YYXZ= 1.6873 ZZXY= 1.3515 N-N= 4.849364049668D+02 E-N=-2.446221089220D+03 KE= 6.240390938228D+02 Exact polarizability: 108.062 0.786 88.522 -0.635 2.796 80.893 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 -0.000064932 0.000195984 0.000382584 2 14 0.000083301 -0.000008985 0.000039858 3 6 -0.000046786 -0.000178703 -0.000423401 4 6 -0.000218708 0.001456909 0.000213315 5 6 -0.000685747 -0.001173740 -0.000314805 6 1 0.000093712 0.000034459 0.000020469 7 1 0.000437252 0.000533683 0.000313921 8 1 0.000234909 -0.000722430 -0.000219325 9 1 0.000080903 -0.000111013 -0.000012792 10 1 -0.000091885 0.000102937 0.000012675 11 1 0.000174416 -0.000035768 0.000027354 12 9 -0.000013780 -0.000001975 -0.000033176 13 6 0.000000663 0.000001477 -0.000014266 14 6 -0.000001686 0.000016090 0.000014077 15 1 0.000003538 -0.000004144 -0.000001011 16 1 -0.000001764 -0.000004815 -0.000000512 17 1 -0.000002097 0.000000801 -0.000002628 18 1 -0.000007459 -0.000002468 0.000009694 19 1 -0.000005141 0.000004930 0.000001133 20 1 0.000157820 -0.000048463 0.000032449 21 1 -0.000126528 -0.000054766 -0.000045612 ------------------------------------------------------------------- Cartesian Forces: Max 0.001456909 RMS 0.000306190 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 484.9423186346 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-77271/392/Gau-380464.chk" B after Tr= -0.000139 -0.000122 -0.000066 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) = -626.034843857 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 0.51710311D+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= 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 -- -66.10925 -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 -0.33069 -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 0.72297 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 -- 2.70297 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 5.761177 0.238263 0.014254 -0.053698 0.042249 -0.024162 2 Si 0.238263 11.529911 0.298077 -0.063552 -0.042643 0.001732 3 C 0.014254 0.298077 5.728798 0.092879 -0.067042 0.012178 4 C -0.053698 -0.063552 0.092879 5.301357 0.125279 -0.032656 5 C 0.042249 -0.042643 -0.067042 0.125279 5.383105 0.399142 6 H -0.024162 0.001732 0.012178 -0.032656 0.399142 0.608651 7 H -0.081703 0.018596 -0.009778 -0.049593 0.463879 -0.040310 8 H -0.008256 0.014310 -0.070006 0.453351 -0.054495 -0.008771 9 H 0.018793 0.003683 -0.018903 0.396436 -0.042656 -0.000697 10 H -0.015262 -0.006572 0.400783 -0.056285 0.020238 -0.000147 11 H 0.000979 -0.034287 0.383843 -0.018299 0.013591 -0.000186 12 F 0.049288 0.290337 0.017303 -0.008147 -0.025389 -0.000070 13 C -0.029444 0.267114 -0.077990 0.071308 -0.017413 -0.000998 14 C 0.042851 -0.113195 -0.003608 0.004159 -0.016712 -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 0.000174 -0.002007 -0.000510 0.002038 0.000007 18 H -0.000498 -0.031398 -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 -0.035375 -0.012370 7 8 9 10 11 12 1 C -0.081703 -0.008256 0.018793 -0.015262 0.000979 0.049288 2 Si 0.018596 0.014310 0.003683 -0.006572 -0.034287 0.290337 3 C -0.009778 -0.070006 -0.018903 0.400783 0.383843 0.017303 4 C -0.049593 0.453351 0.396436 -0.056285 -0.018299 -0.008147 5 C 0.463879 -0.054495 -0.042656 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 -0.001268 0.001468 -0.023474 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 -0.003733 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 0.267114 -0.113195 -0.002529 0.007080 0.000174 -0.031398 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 -0.016712 -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 -0.001268 -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 -0.023474 -0.020180 0.003342 -0.000233 -0.000520 -0.003733 13 C 5.539235 0.074735 -0.069692 -0.029180 -0.046079 0.413311 14 C 0.074735 5.337581 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 -0.035375 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 0.579788 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 1.663181 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 -0.530494 13 C -0.453229 14 C -0.495310 15 H 0.139330 16 H 0.116505 17 H 0.121329 18 H 0.123986 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 -0.473797 2 Si 1.663181 3 C -0.433671 4 C 0.021266 5 C 0.080307 12 F -0.530494 13 C -0.208646 14 C -0.118146 APT charges: 1 1 C -0.294207 2 Si 1.580817 3 C -0.291217 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 -0.019812 11 H -0.002898 12 F -0.695675 13 C -0.276921 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 1.580817 3 C -0.313927 4 C 0.015903 5 C 0.020940 12 F -0.695675 13 C -0.317513 14 C 0.022837 Electronic spatial extent (au): = 1312.6474 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= -57.2886 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= 6.0079 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= -1163.8216 YYYY= -363.4039 ZZZZ= -289.0052 XXXY= -7.8064 XXXZ= 3.7630 YYYX= -6.3519 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= 4.849423186346D+02 E-N=-2.446234932098D+03 KE= 6.240392622644D+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 -0.000011088 -0.000027034 0.000023003 2 14 0.000021756 -0.000041553 -0.000109132 3 6 -0.000010657 0.000020988 0.000012253 4 6 0.000009118 -0.000017725 -0.000001330 5 6 -0.000026109 -0.000014902 -0.000019347 6 1 0.000004102 0.000004863 0.000004285 7 1 0.000010692 0.000005819 0.000004666 8 1 0.000003484 0.000001219 0.000000902 9 1 -0.000003593 0.000009471 0.000005211 10 1 -0.000007433 -0.000005668 -0.000008023 11 1 0.000006847 -0.000002984 0.000005406 12 9 0.000013746 -0.000001247 0.000038321 13 6 -0.000055774 -0.000048021 -0.000045032 14 6 -0.001486469 -0.001222615 -0.000619914 15 1 0.000506902 0.000583643 -0.000067238 16 1 0.000323310 0.000490616 0.000442144 17 1 0.000691526 0.000162983 0.000264882 18 1 0.000017356 0.000007400 0.000053298 19 1 -0.000012869 0.000050876 0.000015998 20 1 0.000004744 0.000024697 -0.000017307 21 1 0.000000409 0.000019177 0.000016954 ------------------------------------------------------------------- Cartesian Forces: Max 0.001486469 RMS 0.000304512 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 484.9347511098 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-77271/392/Gau-380464.chk" B after Tr= 0.000139 0.000122 0.000066 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) = -626.034843828 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 0.51625945D+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= 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 -- -66.10935 -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 3.23661 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 5.761083 0.239202 0.014070 -0.053726 0.042235 -0.024230 2 Si 0.239202 11.528657 0.297359 -0.062987 -0.043000 0.001744 3 C 0.014070 0.297359 5.730375 0.092733 -0.066914 0.012138 4 C -0.053726 -0.062987 0.092733 5.300818 0.125414 -0.032573 5 C 0.042235 -0.043000 -0.066914 0.125414 5.383212 0.399155 6 H -0.024230 0.001744 0.012138 -0.032573 0.399155 0.608628 7 H -0.081801 0.018649 -0.009855 -0.049480 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 -0.034138 0.383548 -0.018200 0.013610 -0.000186 12 F 0.049200 0.290597 0.017306 -0.008230 -0.025352 -0.000069 13 C -0.030670 0.268837 -0.076802 0.070737 -0.016838 -0.000997 14 C 0.043209 -0.112287 -0.003851 0.004089 -0.016839 -0.000150 15 H -0.001312 -0.003169 -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 0.007439 -0.006304 -0.001781 0.000031 20 H 0.396545 -0.029335 -0.001276 0.014131 -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 0.018649 0.014310 0.003652 -0.006609 -0.034138 0.290597 3 C -0.009855 -0.070043 -0.018860 0.400838 0.383548 0.017306 4 C -0.049480 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 -0.003169 0.007050 0.000057 -0.031457 3 C -0.076802 -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 5.536659 0.070844 -0.068968 -0.028355 -0.045511 0.413493 14 C 0.070844 5.341274 0.445267 0.396137 0.415815 -0.026816 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 -0.026816 -0.005072 -0.007425 0.007469 0.572160 19 H 0.378136 -0.039684 0.007402 -0.007809 -0.005863 -0.035158 20 H -0.004167 0.001986 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 0.396545 0.374042 2 Si 0.001163 -0.029335 -0.010451 3 C 0.007439 -0.001276 -0.014328 4 C -0.006304 0.014131 0.013425 5 C -0.001781 -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 0.378136 -0.004167 0.009776 14 C -0.039684 0.001986 -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 0.561050 -0.031825 21 H -0.000064 -0.031825 0.577926 Mulliken charges: 1 1 C -0.718205 2 Si 1.662157 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 -0.530305 13 C -0.451116 14 C -0.496587 15 H 0.139368 16 H 0.116652 17 H 0.121539 18 H 0.124061 19 H 0.120755 20 H 0.121360 21 H 0.123024 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473821 2 Si 1.662157 3 C -0.434545 4 C 0.021485 5 C 0.080357 12 F -0.530305 13 C -0.206301 14 C -0.119027 APT charges: 1 1 C -0.294140 2 Si 1.581500 3 C -0.291159 4 C 0.115270 5 C 0.120434 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 -0.276701 14 C 0.092033 15 H -0.008377 16 H -0.047506 17 H -0.015834 18 H -0.025717 19 H -0.013502 20 H -0.008662 21 H -0.010509 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 0.015956 5 C 0.020911 12 F -0.695623 13 C -0.315920 14 C 0.020316 Electronic spatial extent (au): = 1312.8596 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3882 Y= 0.5056 Z= -1.7659 Tot= 1.8774 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2601 YY= -57.9044 ZZ= -60.6638 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= 6.1664 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= -1163.0506 YYYY= -363.3763 ZZZZ= -288.9492 XXXY= -6.9891 XXXZ= 4.1713 YYYX= -6.3991 YYYZ= -8.8996 ZZZX= 2.2973 ZZZY= -3.1388 XXYY= -256.1148 XXZZ= -242.2566 YYZZ= -107.1585 XXYZ= -5.0272 YYXZ= 1.6715 ZZXY= 1.3330 N-N= 4.849347511098D+02 E-N=-2.446217625979D+03 KE= 6.240394987090D+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 0.000010710 0.000025821 -0.000022671 2 14 -0.000022128 0.000041038 0.000109368 3 6 0.000011075 -0.000020655 -0.000014145 4 6 -0.000008280 0.000017307 0.000001765 5 6 0.000024998 0.000014208 0.000019464 6 1 -0.000004417 -0.000006279 -0.000003619 7 1 -0.000010843 -0.000007479 -0.000005274 8 1 -0.000003050 -0.000000867 -0.000001847 9 1 0.000003574 -0.000010637 -0.000006296 10 1 0.000008033 0.000004379 0.000006917 11 1 -0.000005884 0.000003109 -0.000006871 12 9 -0.000013686 0.000000388 -0.000038963 13 6 0.000049968 0.000044095 0.000043108 14 6 0.001508784 0.001242804 0.000631622 15 1 -0.000513180 -0.000582409 0.000055845 16 1 -0.000334047 -0.000489928 -0.000436324 17 1 -0.000691183 -0.000175108 -0.000264693 18 1 -0.000016886 -0.000006085 -0.000053831 19 1 0.000013125 -0.000049461 -0.000016273 20 1 -0.000005561 -0.000025326 0.000018805 21 1 -0.000001121 -0.000018913 -0.000016089 ------------------------------------------------------------------- Cartesian Forces: Max 0.001508784 RMS 0.000308098 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 484.9362256067 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-77271/392/Gau-380464.chk" B after Tr= -0.000074 -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) = -626.034843226 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 0.52134452D+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= 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 -- -66.10931 -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 -0.28835 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 2.19654 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 2.98277 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 4.21139 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 11.527951 0.297619 -0.062628 -0.043729 0.001814 3 C 0.013203 0.297619 5.728797 0.092980 -0.066207 0.012071 4 C -0.054537 -0.062628 0.092980 5.300707 0.126191 -0.032466 5 C 0.041581 -0.043729 -0.066207 0.126191 5.382282 0.399088 6 H -0.024188 0.001814 0.012071 -0.032466 0.399088 0.608631 7 H -0.081800 0.018618 -0.009785 -0.049665 0.464066 -0.040383 8 H -0.008226 0.014229 -0.070023 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 0.020077 -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 -0.031036 0.268778 -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 -0.000455 -0.031776 -0.010924 0.001078 0.001517 0.000008 19 H -0.000725 0.001016 0.007487 -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 -0.008226 0.018850 -0.015133 0.001097 0.049255 2 Si 0.018618 0.014229 0.003573 -0.006598 -0.034241 0.290438 3 C -0.009785 -0.070023 -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 0.020077 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 0.604957 -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 -0.031036 0.043351 -0.001407 0.000482 -0.005008 -0.000455 2 Si 0.268778 -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 5.537051 0.072505 -0.069278 -0.028638 -0.045869 0.413511 14 C 0.072505 5.339095 0.445083 0.396108 0.415851 -0.026312 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 -0.026312 -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 0.007487 -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 0.579800 0.000098 -0.000083 20 H 0.000098 0.560856 -0.031079 21 H -0.000083 -0.031079 0.577850 Mulliken charges: 1 1 C -0.718681 2 Si 1.663088 3 C -0.680154 4 C -0.184583 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 0.020746 5 C 0.081215 12 F -0.530496 13 C -0.207310 14 C -0.119183 APT charges: 1 1 C -0.294397 2 Si 1.581095 3 C -0.291120 4 C 0.115190 5 C 0.120632 6 H -0.059729 7 H -0.040100 8 H -0.044953 9 H -0.054545 10 H -0.019815 11 H -0.003014 12 F -0.695632 13 C -0.276519 14 C 0.091054 15 H -0.007599 16 H -0.046698 17 H -0.015066 18 H -0.026439 19 H -0.014160 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 0.015692 5 C 0.020803 12 F -0.695632 13 C -0.317118 14 C 0.021691 Electronic spatial extent (au): = 1312.7686 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= 6.1288 YYY= -6.5482 ZZZ= 5.0042 XYY= 2.1136 XXY= -3.2411 XXZ= 4.4257 XZZ= -1.2208 YZZ= 2.0694 YYZ= 3.0857 XYZ= 2.4244 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.3669 YYYY= -363.5477 ZZZZ= -288.9872 XXXY= -7.3246 XXXZ= 3.9719 YYYX= -6.3122 YYYZ= -8.9470 ZZZX= 2.2387 ZZZY= -3.0998 XXYY= -256.2296 XXZZ= -242.0675 YYZZ= -107.1029 XXYZ= -5.0108 YYXZ= 1.6553 ZZXY= 1.2953 N-N= 4.849362256067D+02 E-N=-2.446221374419D+03 KE= 6.240391153879D+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 -0.000646408 -0.000951370 -0.000002657 2 14 -0.000080314 -0.000058174 -0.000014952 3 6 0.000022975 -0.000186649 -0.000042255 4 6 -0.000146652 0.000084432 -0.000051896 5 6 -0.000026018 -0.000195164 0.000061575 6 1 0.000076899 0.000011276 -0.000063939 7 1 0.000051969 -0.000042568 0.000013255 8 1 0.000092446 -0.000016614 0.000008808 9 1 0.000010608 -0.000034329 0.000066256 10 1 -0.000028978 0.000107104 0.000071771 11 1 0.000024831 0.000090727 -0.000077504 12 9 -0.000000605 0.000018694 0.000006174 13 6 -0.000120614 -0.000497326 -0.000552321 14 6 0.000145957 0.000030508 -0.000022076 15 1 -0.000039569 -0.000065700 -0.000004403 16 1 0.000006357 0.000021544 -0.000015707 17 1 -0.000034070 -0.000011678 -0.000052614 18 1 0.000151192 0.000020119 0.000534826 19 1 -0.000100184 0.000532744 0.000134208 20 1 0.000315239 0.000572726 -0.000523740 21 1 0.000324939 0.000569700 0.000527190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000951370 RMS 0.000256270 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 484.9407719909 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-77271/392/Gau-380464.chk" B after Tr= 0.000074 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) = -626.034843206 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 0.51191689D+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= 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 -24.64786 -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 -- 0.30322 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 1.69477 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 2.75587 2.76761 2.78096 Alpha virt. eigenvalues -- 2.80012 2.80940 2.81527 2.83529 2.84762 Alpha virt. eigenvalues -- 2.87115 2.90175 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 4.19753 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 5.757983 0.237733 0.015099 -0.052902 0.042906 -0.024206 2 Si 0.237733 11.530625 0.297813 -0.063906 -0.041915 0.001660 3 C 0.015099 0.297813 5.730435 0.092615 -0.067749 0.012246 4 C -0.052902 -0.063906 0.092615 5.301498 0.124491 -0.032762 5 C 0.042906 -0.041915 -0.067749 0.124491 5.384025 0.399212 6 H -0.024206 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 0.042710 -0.113236 -0.003526 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 -0.031081 -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 0.563032 -0.029979 -0.001539 11 H -0.000246 -0.010804 -0.000673 -0.029979 0.575039 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 0.001539 -0.023586 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 0.042710 -0.001485 0.000516 -0.005034 -0.000538 2 Si 0.267200 -0.113236 -0.002741 0.007047 0.000187 -0.031081 3 C -0.078058 -0.003526 -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 0.001539 0.002794 0.000005 -0.000015 0.000015 0.001402 12 F -0.023586 -0.020150 0.003298 -0.000235 -0.000505 -0.003706 13 C 5.538777 0.073095 -0.069378 -0.028905 -0.045716 0.413290 14 C 0.073095 5.339731 0.444839 0.396448 0.415429 -0.027221 15 H -0.069378 0.444839 0.548003 -0.031161 -0.031679 -0.005070 16 H -0.028905 0.396448 -0.031161 0.586922 -0.032802 -0.007459 17 H -0.045716 0.415429 -0.031679 -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 0.561283 -0.032559 21 H -0.000049 -0.032559 0.578152 Mulliken charges: 1 1 C -0.717618 2 Si 1.662222 3 C -0.680876 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 -0.452238 14 C -0.495212 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 -0.473303 2 Si 1.662222 3 C -0.434436 4 C 0.022007 5 C 0.079431 12 F -0.530302 13 C -0.207614 14 C -0.118005 APT charges: 1 1 C -0.293975 2 Si 1.581224 3 C -0.291255 4 C 0.115337 5 C 0.120293 6 H -0.059493 7 H -0.039754 8 H -0.044750 9 H -0.054420 10 H -0.019736 11 H -0.002816 12 F -0.695668 13 C -0.277118 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 1.581224 3 C -0.313806 4 C 0.016167 5 C 0.021046 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= -6.3869 ZZZ= 4.9816 XYY= 2.1271 XXY= -3.2999 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= -288.9686 XXXY= -7.4703 XXXZ= 3.9599 YYYX= -6.4360 YYYZ= -8.8871 ZZZX= 2.3003 ZZZY= -3.1888 XXYY= -256.2524 XXZZ= -242.1270 YYZZ= -107.2100 XXYZ= -5.1037 YYXZ= 1.6858 ZZXY= 1.4210 N-N= 4.849407719909D+02 E-N=-2.446231078199D+03 KE= 6.240396472968D+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 0.000652985 0.000962119 0.000003401 2 14 0.000081297 0.000058292 0.000014178 3 6 -0.000022613 0.000186802 0.000040568 4 6 0.000147250 -0.000084888 0.000052122 5 6 0.000023215 0.000194579 -0.000061392 6 1 -0.000077117 -0.000012771 0.000064649 7 1 -0.000052464 0.000040799 -0.000013806 8 1 -0.000092020 0.000016975 -0.000009643 9 1 -0.000010603 0.000033211 -0.000067278 10 1 0.000029614 -0.000108220 -0.000073033 11 1 -0.000023851 -0.000090422 0.000076143 12 9 0.000000574 -0.000019726 -0.000006422 13 6 0.000119305 0.000494141 0.000548364 14 6 -0.000145394 -0.000028548 0.000023493 15 1 0.000039313 0.000066353 0.000005087 16 1 -0.000006003 -0.000019586 0.000016280 17 1 0.000033634 0.000012514 0.000053863 18 1 -0.000151467 -0.000015166 -0.000534270 19 1 0.000101336 -0.000531097 -0.000130686 20 1 -0.000318797 -0.000579736 0.000519255 21 1 -0.000328194 -0.000575624 -0.000520876 ------------------------------------------------------------------- Cartesian Forces: Max 0.000962119 RMS 0.000257081 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 484.9396105481 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-77271/392/Gau-380464.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) = -626.034843143 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 0.51980407D+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= 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 -- -66.10931 -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 -- -0.41317 -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 0.35519 0.36185 0.36945 0.37651 Alpha virt. eigenvalues -- 0.39796 0.41191 0.42078 0.42238 0.43492 Alpha virt. eigenvalues -- 0.44433 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 -- 1.23320 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 1.65259 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 -- 2.51763 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 3.23667 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 5.760069 0.238063 0.015771 -0.053753 0.041807 -0.024264 2 Si 0.238063 11.529520 0.296659 -0.063178 -0.042117 0.001711 3 C 0.015771 0.296659 5.727022 0.093118 -0.066816 0.012095 4 C -0.053753 -0.063178 0.093118 5.301560 0.125047 -0.032638 5 C 0.041807 -0.042117 -0.066816 0.125047 5.383575 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 0.463714 -0.040184 8 H -0.008185 0.014439 -0.070116 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 0.290296 0.017292 -0.008138 -0.025465 -0.000069 13 C -0.029612 0.267731 -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 -0.031550 -0.010901 0.001045 0.001538 0.000008 19 H -0.000916 0.001163 0.007487 -0.006273 -0.001779 0.000031 20 H 0.396458 -0.029267 -0.001360 0.014133 -0.015357 -0.001315 21 H 0.374535 -0.010659 -0.014329 0.013421 -0.035664 -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 0.290296 3 C -0.009794 -0.070116 -0.018890 0.401401 0.384023 0.017292 4 C -0.049528 0.453196 0.396434 -0.056298 -0.017899 -0.008138 5 C 0.463714 -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 0.563204 -0.030780 -0.001540 11 H -0.000249 -0.010823 -0.000655 -0.030780 0.575223 0.000665 12 F -0.000654 -0.000155 -0.000046 -0.001540 0.000665 9.253123 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 -0.029612 0.042835 -0.001459 0.000499 -0.005035 -0.000492 2 Si 0.267731 -0.112508 -0.002880 0.007058 0.000115 -0.031550 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 5.536995 0.073184 -0.069275 -0.028729 -0.045854 0.413378 14 C 0.073184 5.338959 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 0.413378 -0.026432 -0.005115 -0.007425 0.007485 0.572466 19 H 0.378127 -0.039422 0.007416 -0.007807 -0.005902 -0.035632 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 0.396458 0.374535 2 Si 0.001163 -0.029267 -0.010659 3 C 0.007487 -0.001360 -0.014329 4 C -0.006273 0.014133 0.013421 5 C -0.001779 -0.015357 -0.035664 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 0.378127 -0.004210 0.009904 14 C -0.039422 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 -0.035632 -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 -0.679942 4 C -0.184836 5 C -0.131293 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 0.116541 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 -0.473985 2 Si 1.663653 3 C -0.433517 4 C 0.020530 5 C 0.080467 12 F -0.530294 13 C -0.207681 14 C -0.119173 APT charges: 1 1 C -0.294046 2 Si 1.581732 3 C -0.290935 4 C 0.115110 5 C 0.120443 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 -0.695666 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 -0.010749 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313683 2 Si 1.581732 3 C -0.314582 4 C 0.016231 5 C 0.021295 12 F -0.695666 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= -6.4975 ZZZ= 4.9961 XYY= 2.0769 XXY= -3.2687 XXZ= 4.4209 XZZ= -1.2035 YZZ= 2.0542 YYZ= 3.0815 XYZ= 2.4187 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.3374 YYYY= -363.1187 ZZZZ= -288.9627 XXXY= -7.3399 XXXZ= 3.9530 YYYX= -6.2704 YYYZ= -8.8825 ZZZX= 2.2346 ZZZY= -3.1646 XXYY= -256.1988 XXZZ= -242.0662 YYZZ= -107.2090 XXYZ= -5.0273 YYXZ= 1.6977 ZZXY= 1.2970 N-N= 4.849396105481D+02 E-N=-2.446229310862D+03 KE= 6.240398991677D+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 0.000315698 0.000427069 -0.000047913 2 14 0.000056734 -0.000074959 0.000015663 3 6 0.000145246 -0.001094274 0.000085589 4 6 0.000048053 -0.000250928 0.000090697 5 6 0.000213671 0.000112574 -0.000017102 6 1 -0.000094197 -0.000029431 0.000109064 7 1 -0.000139589 0.000059665 -0.000029638 8 1 -0.000160002 -0.000008511 -0.000019901 9 1 -0.000052030 0.000073519 -0.000153684 10 1 -0.000177087 0.000647575 0.000453755 11 1 0.000135105 0.000630713 -0.000500585 12 9 0.000004629 0.000012042 -0.000020285 13 6 -0.000092584 -0.000378640 -0.000447187 14 6 0.000065297 -0.000019390 -0.000045378 15 1 -0.000001719 -0.000018746 -0.000005882 16 1 0.000019556 0.000014716 0.000009495 17 1 -0.000018348 -0.000009310 -0.000018239 18 1 0.000123243 0.000018451 0.000433066 19 1 -0.000094684 0.000421734 0.000107238 20 1 -0.000165001 -0.000268795 0.000241848 21 1 -0.000131991 -0.000265075 -0.000240618 ------------------------------------------------------------------- Cartesian Forces: Max 0.001094274 RMS 0.000256471 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 484.9373882069 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-77271/392/Gau-380464.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) = -626.034843169 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 0.51307395D+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= 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 -- -66.10929 -24.64793 -10.17193 -10.17097 -10.16598 Alpha occ. eigenvalues -- -10.16085 -10.15283 -10.15265 -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 -0.40909 -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 0.30500 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 0.70832 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 -- 2.02965 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 2.64487 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 4.41520 4.42215 Alpha virt. eigenvalues -- 4.46218 5.97203 6.40389 6.43802 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 5.762214 0.239402 0.012512 -0.053655 0.042681 -0.024132 2 Si 0.239402 11.529054 0.298794 -0.063372 -0.043526 0.001765 3 C 0.012512 0.298794 5.732234 0.092500 -0.067147 0.012225 4 C -0.053655 -0.063372 0.092500 5.300609 0.125630 -0.032592 5 C 0.042681 -0.043526 -0.067147 0.125630 5.382758 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 -0.008289 0.014184 -0.069945 0.453609 -0.054571 -0.008776 9 H 0.018749 0.003699 -0.018872 0.396394 -0.042496 -0.000680 10 H -0.015288 -0.006749 0.400177 -0.056260 0.020439 -0.000154 11 H 0.001070 -0.034308 0.383344 -0.018596 0.013690 -0.000188 12 F 0.049162 0.290644 0.017311 -0.008238 -0.025274 -0.000070 13 C -0.030491 0.268243 -0.077740 0.071082 -0.017023 -0.000996 14 C 0.043228 -0.112993 -0.003712 0.003994 -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 -0.001998 -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 0.373452 -0.010334 -0.014255 0.013331 -0.035228 -0.012377 7 8 9 10 11 12 1 C -0.081763 -0.008289 0.018749 -0.015288 0.001070 0.049162 2 Si 0.018583 0.014184 0.003699 -0.006749 -0.034308 0.290644 3 C -0.009841 -0.069945 -0.018872 0.400177 0.383344 0.017311 4 C -0.049544 0.453609 0.396394 -0.056260 -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 0.604753 -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 9.253280 13 C 0.000836 -0.001092 -0.001448 -0.001233 0.001480 -0.023705 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 -0.030491 0.043228 -0.001433 0.000499 -0.005008 -0.000502 2 Si 0.268243 -0.112993 -0.002822 0.007070 0.000112 -0.031308 3 C -0.077740 -0.003712 -0.000619 0.000731 -0.001998 -0.010940 4 C 0.071082 0.003994 -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 -0.023705 -0.020125 0.003299 -0.000235 -0.000508 -0.003710 13 C 5.538832 0.072406 -0.069380 -0.028814 -0.045729 0.413427 14 C 0.072406 5.339884 0.444920 0.396340 0.415558 -0.027104 15 H -0.069380 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 0.373452 2 Si 0.001522 -0.029326 -0.010334 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 -0.681063 4 C -0.183044 5 C -0.131513 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 0.120640 20 H 0.121361 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 -0.434673 4 C 0.022207 5 C 0.080190 12 F -0.530503 13 C -0.207246 14 C -0.118019 APT charges: 1 1 C -0.294306 2 Si 1.580587 3 C -0.291463 4 C 0.115417 5 C 0.120481 6 H -0.059783 7 H -0.040145 8 H -0.045107 9 H -0.054682 10 H -0.019242 11 H -0.002467 12 F -0.695633 13 C -0.277112 14 C 0.091238 15 H -0.007702 16 H -0.046818 17 H -0.015207 18 H -0.025757 19 H -0.013592 20 H -0.008432 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 0.015627 5 C 0.020554 12 F -0.695633 13 C -0.316461 14 C 0.021510 Electronic spatial extent (au): = 1312.7463 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= -6.4373 ZZZ= 4.9898 XYY= 2.1638 XXY= -3.2721 XXZ= 4.4637 XZZ= -1.2654 YZZ= 2.0616 YYZ= 3.1095 XYZ= 2.3919 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.5175 YYYY= -363.6609 ZZZZ= -288.9931 XXXY= -7.4558 XXXZ= 3.9788 YYYX= -6.4784 YYYZ= -8.9517 ZZZX= 2.3042 ZZZY= -3.1244 XXYY= -256.2835 XXZZ= -242.1286 YYZZ= -107.1041 XXYZ= -5.0869 YYXZ= 1.6436 ZZXY= 1.4188 N-N= 4.849373882069D+02 E-N=-2.446223142955D+03 KE= 6.240388633003D+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 -0.000314806 -0.000425730 0.000048562 2 14 -0.000056195 0.000073812 -0.000016219 3 6 -0.000144100 0.001081899 -0.000087304 4 6 -0.000048795 0.000251070 -0.000091131 5 6 -0.000215461 -0.000112996 0.000017538 6 1 0.000094051 0.000027828 -0.000108435 7 1 0.000139478 -0.000061350 0.000028845 8 1 0.000160251 0.000009052 0.000019024 9 1 0.000052372 -0.000074588 0.000152678 10 1 0.000179712 -0.000642854 -0.000459600 11 1 -0.000135418 -0.000624025 0.000504383 12 9 -0.000004544 -0.000012862 0.000019967 13 6 0.000091708 0.000376838 0.000445008 14 6 -0.000065033 0.000021170 0.000046646 15 1 0.000001464 0.000019401 0.000006636 16 1 -0.000019177 -0.000012749 -0.000008930 17 1 0.000017904 0.000010156 0.000019529 18 1 -0.000123280 -0.000014733 -0.000432913 19 1 0.000095569 -0.000420098 -0.000105124 20 1 0.000163579 0.000266727 -0.000241643 21 1 0.000130723 0.000264031 0.000242483 ------------------------------------------------------------------- Cartesian Forces: Max 0.001081899 RMS 0.000255259 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 484.9380201119 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-77271/392/Gau-380464.chk" B after Tr= 0.000015 0.000068 -0.000076 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=0.93D-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 0.51712713D+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= 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 -24.64786 -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 -- -0.47199 -0.46753 -0.44877 -0.44105 -0.43064 Alpha occ. eigenvalues -- -0.41326 -0.40904 -0.39104 -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 0.36933 0.37639 Alpha virt. eigenvalues -- 0.39796 0.41157 0.42068 0.42227 0.43497 Alpha virt. eigenvalues -- 0.44441 0.46176 0.46714 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 0.63672 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 2.19683 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 2.91190 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 -- 141.47475 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.759540 0.238438 0.013802 -0.052891 0.042681 -0.024135 2 Si 0.238438 11.529077 0.297535 -0.063391 -0.042518 0.001685 3 C 0.013802 0.297535 5.730236 0.093879 -0.067830 0.012279 4 C -0.052891 -0.063391 0.093879 5.299423 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 -0.040330 8 H -0.008300 0.014309 -0.070048 0.453554 -0.054590 -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 -0.018727 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 0.042731 -0.112023 -0.003927 0.004109 -0.016687 -0.000156 15 H -0.001450 -0.002902 -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 0.374553 -0.010754 -0.014372 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 -0.018727 -0.008127 5 C 0.463781 -0.054590 -0.042505 0.020457 0.013747 -0.025337 6 H -0.040330 -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 -0.040355 0.007618 -0.010788 -0.000155 9 H -0.007838 -0.040355 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 9.253208 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 0.042731 -0.001450 0.000503 -0.005041 -0.000492 2 Si 0.267470 -0.112023 -0.002902 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 -0.004217 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 0.374553 2 Si 0.001080 -0.029231 -0.010754 3 C 0.007545 -0.001135 -0.014372 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 -0.004217 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 1.663772 3 C -0.680963 4 C -0.183296 5 C -0.132094 6 H 0.100060 7 H 0.111680 8 H 0.105013 9 H 0.100245 10 H 0.131959 11 H 0.114350 12 F -0.530367 13 C -0.452269 14 C -0.496982 15 H 0.139432 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 -0.473329 2 Si 1.663772 3 C -0.434654 4 C 0.021962 5 C 0.079646 12 F -0.530367 13 C -0.207493 14 C -0.119537 APT charges: 1 1 C -0.294034 2 Si 1.581304 3 C -0.291277 4 C 0.115402 5 C 0.120359 6 H -0.059592 7 H -0.039943 8 H -0.044899 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 -0.010697 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313656 2 Si 1.581304 3 C -0.313306 4 C 0.015968 5 C 0.020824 12 F -0.695645 13 C -0.317202 14 C 0.021713 Electronic spatial extent (au): = 1312.7588 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3853 Y= 0.5074 Z= -1.7696 Tot= 1.8807 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2673 YY= -57.9211 ZZ= -60.6462 XY= 0.3477 XZ= -1.9573 YZ= 1.3400 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3443 YY= 0.6904 ZZ= -2.0347 XY= 0.3477 XZ= -1.9573 YZ= 1.3400 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1078 YYY= -6.3573 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= -1163.3115 YYYY= -363.4382 ZZZZ= -288.9754 XXXY= -7.3162 XXXZ= 3.9199 YYYX= -6.4223 YYYZ= -8.9464 ZZZX= 2.2525 ZZZY= -3.0967 XXYY= -256.2773 XXZZ= -242.0327 YYZZ= -107.1367 XXYZ= -5.0327 YYXZ= 1.6406 ZZXY= 1.3298 N-N= 4.849380201119D+02 E-N=-2.446225110015D+03 KE= 6.240393862050D+02 Exact polarizability: 108.059 0.778 88.502 -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 0.000314128 0.000486827 0.000033180 2 14 -0.000017453 -0.000019142 -0.000083929 3 6 -0.000083217 0.000816110 -0.000024049 4 6 0.000108664 0.000080508 -0.000000504 5 6 -0.000105693 0.000070141 0.000000906 6 1 0.000004774 0.000009976 -0.000017647 7 1 0.000031556 -0.000012072 0.000004191 8 1 0.000003949 0.000011283 -0.000001803 9 1 0.000020128 -0.000011057 0.000020086 10 1 0.000139209 -0.000475528 -0.000334289 11 1 -0.000110972 -0.000449242 0.000364022 12 9 -0.000007811 0.000009382 0.000001529 13 6 -0.000171698 -0.000649279 -0.000733847 14 6 0.000144231 -0.000001690 -0.000077828 15 1 -0.000021549 -0.000047708 -0.000008321 16 1 0.000026285 0.000018217 0.000005094 17 1 -0.000040748 -0.000017002 -0.000035515 18 1 0.000209897 0.000032299 0.000712106 19 1 -0.000139129 0.000704180 0.000178611 20 1 -0.000161366 -0.000271178 0.000251734 21 1 -0.000143186 -0.000285025 -0.000253728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000816110 RMS 0.000258538 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 484.9389749791 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-77271/392/Gau-380464.chk" B after Tr= -0.000015 -0.000068 0.000076 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 6 cycles NFock= 6 Conv=0.98D-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 0.51604106D+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= 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 -24.64788 -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 1.82430 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 2.21532 2.22845 Alpha virt. eigenvalues -- 2.23692 2.25737 2.27187 2.28518 2.30696 Alpha virt. eigenvalues -- 2.32423 2.33523 2.35060 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 3.51049 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 9.23270 9.27066 9.46464 Alpha virt. eigenvalues -- 11.54715 11.66555 11.74056 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 5.762721 0.239028 0.014504 -0.054526 0.041818 -0.024260 2 Si 0.239028 11.529511 0.297897 -0.063151 -0.043130 0.001791 3 C 0.014504 0.297897 5.729012 0.091727 -0.066136 0.012039 4 C -0.054526 -0.063151 0.091727 5.302760 0.125611 -0.032606 5 C 0.041818 -0.043130 -0.066136 0.125611 5.382302 0.399258 6 H -0.024260 0.001791 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 -0.070008 0.453246 -0.054504 -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 0.000964 -0.034354 0.383759 -0.017768 0.013457 -0.000183 12 F 0.049300 0.290637 0.017278 -0.008250 -0.025403 -0.000069 13 C -0.030570 0.268496 -0.078372 0.071509 -0.016954 -0.000990 14 C 0.043324 -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 -0.015823 -0.001332 21 H 0.373434 -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 0.000964 0.049300 2 Si 0.018644 0.014314 0.003594 -0.006600 -0.034354 0.290637 3 C -0.009704 -0.070008 -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 -0.054504 -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 0.575102 0.000666 12 F -0.000647 -0.000153 -0.000046 -0.001538 0.000666 9.253198 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 -0.030570 0.043324 -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 -0.016954 -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 -0.031184 -0.031691 -0.005062 16 H -0.028839 0.396323 -0.031184 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 0.373434 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 -0.015823 -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 1.661541 3 C -0.680048 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 1.661541 3 C -0.433540 4 C 0.020780 5 C 0.081011 12 F -0.530431 13 C -0.207421 14 C -0.117659 APT charges: 1 1 C -0.294318 2 Si 1.581015 3 C -0.291110 4 C 0.115125 5 C 0.120566 6 H -0.059632 7 H -0.039909 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 -0.025589 19 H -0.013397 20 H -0.008396 21 H -0.010324 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313038 2 Si 1.581015 3 C -0.314449 4 C 0.015890 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= -57.2808 YY= -57.9043 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= -2.0495 XY= 0.3423 XZ= -1.9342 YZ= 1.3090 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0702 YYY= -6.5773 ZZZ= 5.0244 XYY= 2.0937 XXY= -3.2962 XXZ= 4.4470 XZZ= -1.2550 YZZ= 2.1270 YYZ= 3.0949 XYZ= 2.3695 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.5428 YYYY= -363.3418 ZZZZ= -288.9809 XXXY= -7.4786 XXXZ= 4.0119 YYYX= -6.3260 YYYZ= -8.8879 ZZZX= 2.2865 ZZZY= -3.1918 XXYY= -256.2051 XXZZ= -242.1620 YYZZ= -107.1757 XXYZ= -5.0818 YYXZ= 1.7007 ZZXY= 1.3861 N-N= 4.849389749791D+02 E-N=-2.446227338767D+03 KE= 6.240393765383D+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 -0.000312982 -0.000485258 -0.000032865 2 14 0.000018341 0.000018159 0.000083007 3 6 0.000083975 -0.000822480 0.000022516 4 6 -0.000108484 -0.000080588 0.000000624 5 6 0.000104130 -0.000070767 -0.000000752 6 1 -0.000005111 -0.000011401 0.000018297 7 1 -0.000031791 0.000010365 -0.000004781 8 1 -0.000003639 -0.000010801 0.000000802 9 1 -0.000020164 0.000009899 -0.000021166 10 1 -0.000137464 0.000477459 0.000330543 11 1 0.000111228 0.000452843 -0.000362784 12 9 0.000007822 -0.000010210 -0.000001747 13 6 0.000169979 0.000643108 0.000726645 14 6 -0.000143347 0.000003880 0.000079193 15 1 0.000021372 0.000048351 0.000009089 16 1 -0.000025965 -0.000016268 -0.000004509 17 1 0.000040346 0.000017901 0.000036768 18 1 -0.000210856 -0.000024762 -0.000710744 19 1 0.000140881 -0.000702342 -0.000172568 20 1 0.000159906 0.000269124 -0.000251477 21 1 0.000141822 0.000283788 0.000255911 ------------------------------------------------------------------- Cartesian Forces: Max 0.000822480 RMS 0.000257992 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 484.9391232869 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-77271/392/Gau-380464.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) = -626.034842275 A.U. after 6 cycles NFock= 6 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 0.50289227D+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 2.34988 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 2.91219 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 3.43994 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 5.760738 0.238557 0.014307 -0.054262 0.042345 -0.024602 2 Si 0.238557 11.529289 0.298057 -0.063858 -0.042357 0.001731 3 C 0.014307 0.298057 5.728978 0.093414 -0.067080 0.012058 4 C -0.054262 -0.063858 0.093414 5.298779 0.126190 -0.032753 5 C 0.042345 -0.042357 -0.067080 0.126190 5.383840 0.399417 6 H -0.024602 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 0.003913 -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 -0.001814 0.000031 20 H 0.396409 -0.029331 -0.001285 0.014230 -0.015655 -0.001334 21 H 0.374015 -0.010436 -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 0.587814 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 0.003913 -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 0.413387 14 C 0.073034 5.338867 0.445023 0.396311 0.415638 -0.026788 15 H -0.069325 0.445023 0.547982 -0.031161 -0.031786 -0.005096 16 H -0.028794 0.396311 -0.031161 0.586883 -0.032725 -0.007436 17 H -0.045803 0.415638 -0.031786 -0.032725 0.577130 0.007488 18 H 0.413387 -0.026788 -0.005096 -0.007436 0.007488 0.572278 19 H 0.378015 -0.039529 0.007421 -0.007826 -0.005888 -0.035232 20 H -0.004168 0.001965 0.000073 0.000009 -0.000204 -0.000100 21 H 0.009802 -0.002891 0.000086 -0.000100 0.000593 -0.000046 19 20 21 1 C -0.000862 0.396409 0.374015 2 Si 0.001111 -0.029331 -0.010436 3 C 0.007442 -0.001285 -0.014278 4 C -0.006200 0.014230 0.013451 5 C -0.001814 -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 0.009802 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 -0.005888 -0.000204 0.000593 18 H -0.035232 -0.000100 -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 1.662378 3 C -0.681850 4 C -0.181506 5 C -0.134119 6 H 0.100012 7 H 0.111739 8 H 0.105019 9 H 0.100284 10 H 0.132105 11 H 0.114412 12 F -0.530301 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 1.662378 3 C -0.435333 4 C 0.023796 5 C 0.077632 12 F -0.530301 13 C -0.207555 14 C -0.118638 APT charges: 1 1 C -0.294142 2 Si 1.581201 3 C -0.291211 4 C 0.115834 5 C 0.120028 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 0.091147 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 1.581201 3 C -0.313764 4 C 0.015176 5 C 0.021663 12 F -0.695680 13 C -0.316714 14 C 0.021602 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= -1163.6758 YYYY= -363.3247 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= -241.9525 YYZZ= -107.1632 XXYZ= -5.1078 YYXZ= 1.7118 ZZXY= 1.3854 N-N= 4.849391232869D+02 E-N=-2.446227433365D+03 KE= 6.240394548167D+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 0.000108896 -0.000018725 -0.000003748 2 14 0.000023880 0.000052111 -0.000015802 3 6 -0.000096541 -0.000041320 -0.000041522 4 6 -0.000718038 -0.000118080 -0.000922788 5 6 0.000648678 -0.000392369 -0.000564561 6 1 -0.000330548 -0.000062773 0.000603394 7 1 -0.000478472 0.000514577 -0.000034485 8 1 0.000781069 0.000281519 0.000177212 9 1 0.000090722 -0.000193897 0.000807736 10 1 0.000005811 0.000012696 0.000009938 11 1 0.000011128 0.000016369 -0.000018028 12 9 -0.000000942 -0.000009245 0.000006960 13 6 -0.000016216 -0.000023146 -0.000006634 14 6 -0.000005028 -0.000003810 0.000033089 15 1 -0.000000787 -0.000020794 -0.000002875 16 1 -0.000000823 0.000024022 -0.000002362 17 1 0.000010320 0.000003302 -0.000030522 18 1 0.000008992 0.000002621 0.000010131 19 1 -0.000003229 0.000012717 0.000002911 20 1 -0.000014392 -0.000019216 0.000014493 21 1 -0.000024480 -0.000016560 -0.000022537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000922788 RMS 0.000273193 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 484.9379078438 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-77271/392/Gau-380464.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) = -626.034842275 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 0.52942479D+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= 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 -24.64786 -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 0.12459 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 2.21622 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 4.19731 4.21128 4.23235 4.23803 Alpha virt. eigenvalues -- 4.27775 4.31168 4.39684 4.41651 4.42128 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 5.761536 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 5.303436 0.124528 -0.032474 5 C 0.042135 -0.043280 -0.066899 0.124528 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 -0.056436 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 -0.077413 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 -0.056436 -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 -0.077413 -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 -0.031736 -0.005093 16 H -0.028750 0.396245 -0.031149 0.586921 -0.032778 -0.007440 17 H -0.045777 0.415640 -0.031736 -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 -0.186308 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 0.018988 5 C 0.083036 12 F -0.530498 13 C -0.207359 14 C -0.118553 APT charges: 1 1 C -0.294205 2 Si 1.581115 3 C -0.291163 4 C 0.114679 5 C 0.120888 6 H -0.060207 7 H -0.040494 8 H -0.044230 9 H -0.053765 10 H -0.019813 11 H -0.003015 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 1.581115 3 C -0.313992 4 C 0.016684 5 C 0.020187 12 F -0.695619 13 C -0.316721 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= -1.9707 YZ= 1.3281 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3488 YY= 0.6994 ZZ= -2.0483 XY= 0.3474 XZ= -1.9707 YZ= 1.3281 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0353 YYY= -6.4797 ZZZ= 4.9834 XYY= 2.1201 XXY= -3.2802 XXZ= 4.5478 XZZ= -1.1949 YZZ= 2.0728 YYZ= 3.1140 XYZ= 2.3856 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.1877 YYYY= -363.4548 ZZZZ= -288.9615 XXXY= -7.3606 XXXZ= 3.6379 YYYX= -6.3270 YYYZ= -8.8939 ZZZX= 2.2841 ZZZY= -3.1654 XXYY= -256.2101 XXZZ= -242.2423 YYZZ= -107.1484 XXYZ= -5.0060 YYXZ= 1.6285 ZZXY= 1.3313 N-N= 4.849379078438D+02 E-N=-2.446225065326D+03 KE= 6.240393113195D+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 -0.000109187 0.000017937 0.000004223 2 14 -0.000022761 -0.000052686 0.000015505 3 6 0.000096887 0.000040962 0.000039644 4 6 0.000710954 0.000117232 0.000913833 5 6 -0.000656232 0.000394952 0.000569346 6 1 0.000333741 0.000057908 -0.000603032 7 1 0.000480646 -0.000515857 0.000030109 8 1 -0.000779531 -0.000282665 -0.000171703 9 1 -0.000084247 0.000194927 -0.000806644 10 1 -0.000005114 -0.000014257 -0.000010925 11 1 -0.000010156 -0.000016135 0.000016585 12 9 0.000000803 0.000008378 -0.000007352 13 6 0.000015573 0.000023870 0.000007127 14 6 0.000004981 0.000005444 -0.000031821 15 1 0.000000479 0.000021456 0.000003593 16 1 0.000001215 -0.000022060 0.000002927 17 1 -0.000010787 -0.000002532 0.000031833 18 1 -0.000008398 -0.000001123 -0.000010614 19 1 0.000003681 -0.000011208 -0.000003081 20 1 0.000013481 0.000018559 -0.000012909 21 1 0.000023973 0.000016896 0.000023355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000913833 RMS 0.000272855 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 484.9375665958 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-77271/392/Gau-380464.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) = -626.034842134 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 0.52003010D+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= 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 -- -66.10931 -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 0.28081 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 0.43509 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 1.31055 1.32945 1.35475 1.36884 Alpha virt. eigenvalues -- 1.38144 1.38583 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 1.69500 1.72960 Alpha virt. eigenvalues -- 1.73787 1.78028 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 2.07584 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 2.42764 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 2.91224 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 3.55452 Alpha virt. eigenvalues -- 3.55927 3.58783 3.60673 3.60847 3.63592 Alpha virt. eigenvalues -- 3.65327 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 5.761036 0.238636 0.014219 -0.053570 0.041839 -0.024118 2 Si 0.238636 11.529049 0.297338 -0.063205 -0.042583 0.001728 3 C 0.014219 0.297338 5.729189 0.092859 -0.066781 0.012120 4 C -0.053570 -0.063205 0.092859 5.301182 0.124953 -0.032473 5 C 0.041839 -0.042583 -0.066781 0.124953 5.383507 0.399036 6 H -0.024118 0.001728 0.012120 -0.032473 0.399036 0.608700 7 H -0.081668 0.018547 -0.009842 -0.049451 0.463878 -0.040429 8 H -0.008297 0.014256 -0.069962 0.453432 -0.054438 -0.008771 9 H 0.018769 0.003647 -0.018817 0.396303 -0.042481 -0.000694 10 H -0.015287 -0.006597 0.401012 -0.056411 0.020283 -0.000147 11 H 0.000969 -0.034169 0.383590 -0.018186 0.013563 -0.000185 12 F 0.049172 0.290638 0.017299 -0.008207 -0.025382 -0.000070 13 C -0.029716 0.267772 -0.077209 0.071125 -0.017298 -0.000992 14 C 0.043116 -0.113642 -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 -0.001680 0.000031 20 H 0.396549 -0.029293 -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 -0.081668 -0.008297 0.018769 -0.015287 0.000969 0.049172 2 Si 0.018547 0.014256 0.003647 -0.006597 -0.034169 0.290638 3 C -0.009842 -0.069962 -0.018817 0.401012 0.383590 0.017299 4 C -0.049451 0.453432 0.396303 -0.056411 -0.018186 -0.008207 5 C 0.463878 -0.054438 -0.042481 0.020283 0.013563 -0.025382 6 H -0.040429 -0.008771 -0.000694 -0.000147 -0.000185 -0.000070 7 H 0.588045 0.007965 -0.007838 0.000811 -0.000244 -0.000646 8 H 0.007965 0.604645 -0.040463 0.007614 -0.010800 -0.000153 9 H -0.007838 -0.040463 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 -0.010800 -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 -0.020265 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 0.267772 -0.113642 -0.002851 0.007071 0.000186 -0.031421 3 C -0.077209 -0.003765 -0.000643 0.000742 -0.002009 -0.010911 4 C 0.071125 0.004171 -0.000470 0.000312 -0.000507 0.001018 5 C -0.017298 -0.016925 -0.000430 -0.000084 0.001964 0.001533 6 H -0.000992 -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 -0.020265 0.003304 -0.000235 -0.000491 -0.003719 13 C 5.538137 0.073015 -0.069405 -0.028412 -0.045910 0.413397 14 C 0.073015 5.341406 0.444688 0.396156 0.415596 -0.026852 15 H -0.069405 0.444688 0.547702 -0.031380 -0.030857 -0.005042 16 H -0.028412 0.396156 -0.031380 0.587498 -0.033462 -0.007481 17 H -0.045910 0.415596 -0.030857 -0.033462 0.577174 0.007497 18 H 0.413397 -0.026852 -0.005042 -0.007481 0.007497 0.572217 19 H 0.378053 -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 0.396549 0.374033 2 Si 0.001501 -0.029293 -0.010516 3 C 0.007507 -0.001304 -0.014300 4 C -0.006391 0.014152 0.013402 5 C -0.001680 -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 0.378053 -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 0.579634 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 -0.680333 4 C -0.184038 5 C -0.131263 6 H 0.100079 7 H 0.111650 8 H 0.105113 9 H 0.100200 10 H 0.131976 11 H 0.114430 12 F -0.530505 13 C -0.453199 14 C -0.496249 15 H 0.139260 16 H 0.116707 17 H 0.121311 18 H 0.124084 19 H 0.120656 20 H 0.121351 21 H 0.122907 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473786 2 Si 1.663906 3 C -0.433927 4 C 0.021275 5 C 0.080466 12 F -0.530505 13 C -0.208459 14 C -0.118971 APT charges: 1 1 C -0.294100 2 Si 1.581607 3 C -0.291139 4 C 0.115384 5 C 0.120556 6 H -0.059702 7 H -0.040016 8 H -0.044945 9 H -0.054590 10 H -0.019777 11 H -0.002927 12 F -0.695699 13 C -0.277004 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 -0.008651 21 H -0.010524 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313275 2 Si 1.581607 3 C -0.313843 4 C 0.015850 5 C 0.020838 12 F -0.695699 13 C -0.316951 14 C 0.021473 Electronic spatial extent (au): = 1312.8141 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= -1.9497 YZ= 1.3076 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3470 YY= 0.7025 ZZ= -2.0495 XY= 0.3473 XZ= -1.9497 YZ= 1.3076 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1097 YYY= -6.4595 ZZZ= 5.0013 XYY= 2.1375 XXY= -3.2377 XXZ= 4.4422 XZZ= -1.2499 YZZ= 2.0653 YYZ= 3.0674 XYZ= 2.3313 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.3027 YYYY= -363.3588 ZZZZ= -288.9796 XXXY= -7.3061 XXXZ= 4.0984 YYYX= -6.3287 YYYZ= -8.9342 ZZZX= 2.3098 ZZZY= -3.1255 XXYY= -256.1754 XXZZ= -242.1285 YYZZ= -107.1301 XXYZ= -5.2193 YYXZ= 1.5601 ZZXY= 1.3844 N-N= 4.849375665958D+02 E-N=-2.446224614019D+03 KE= 6.240395885684D+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 0.000006212 0.000014884 0.000011502 2 14 -0.000053058 0.000028175 0.000062485 3 6 0.000010084 -0.000060193 -0.000019555 4 6 -0.000174961 -0.000013865 -0.000160700 5 6 -0.000160982 0.000101090 0.000093948 6 1 0.000061164 0.000009726 -0.000130523 7 1 0.000109292 -0.000104711 0.000008069 8 1 0.000151648 0.000045318 0.000032055 9 1 0.000012407 -0.000038652 0.000149830 10 1 -0.000007674 0.000031177 0.000021045 11 1 0.000007065 0.000026179 -0.000024872 12 9 0.000002804 -0.000005268 -0.000014502 13 6 0.000285706 -0.000009425 -0.000370427 14 6 0.000470937 -0.000073126 -0.000842631 15 1 -0.000216409 0.000814074 0.000230171 16 1 -0.000144775 -0.000656841 -0.000173305 17 1 -0.000240643 -0.000085672 0.001052144 18 1 -0.000017148 -0.000015063 0.000067966 19 1 -0.000092966 0.000018374 0.000004432 20 1 0.000002950 -0.000014647 0.000012787 21 1 -0.000011654 -0.000011535 -0.000009919 ------------------------------------------------------------------- Cartesian Forces: Max 0.001052144 RMS 0.000245561 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 484.9394437193 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-77271/392/Gau-380464.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) = -626.034842120 A.U. after 6 cycles NFock= 6 Conv=0.88D-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 0.51311858D+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 -- 0.55728 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 -- 0.92238 0.94022 0.95531 0.97440 0.98441 Alpha virt. eigenvalues -- 1.04022 1.05341 1.06669 1.08566 1.09052 Alpha virt. eigenvalues -- 1.13126 1.14712 1.15537 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 1.69465 1.72970 Alpha virt. eigenvalues -- 1.73781 1.77870 1.79919 1.80542 1.82392 Alpha virt. eigenvalues -- 1.84293 1.86631 1.87255 1.88382 1.89894 Alpha virt. eigenvalues -- 1.91668 1.93650 1.98018 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 2.56382 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 2.90134 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 3.63614 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 4.23638 Alpha virt. eigenvalues -- 4.27823 4.31160 4.39661 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 24.04309 66.89344 Alpha virt. eigenvalues -- 141.47454 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.761191 0.238839 0.014105 -0.053848 0.042659 -0.024277 2 Si 0.238839 11.529509 0.298096 -0.063337 -0.043060 0.001748 3 C 0.014105 0.298096 5.729990 0.092750 -0.067177 0.012196 4 C -0.053848 -0.063337 0.092750 5.301010 0.125724 -0.032757 5 C 0.042659 -0.043060 -0.067177 0.125724 5.382816 0.399263 6 H -0.024277 0.001748 0.012196 -0.032757 0.399263 0.608581 7 H -0.081834 0.018697 -0.009792 -0.049619 0.463855 -0.040188 8 H -0.008176 0.014365 -0.070087 0.453362 -0.054656 -0.008767 9 H 0.018779 0.003688 -0.018945 0.396522 -0.042760 -0.000704 10 H -0.015200 -0.006583 0.400608 -0.056157 0.020135 -0.000147 11 H 0.000941 -0.034258 0.383801 -0.018312 0.013639 -0.000186 12 F 0.049314 0.290296 0.017311 -0.008172 -0.025357 -0.000070 13 C -0.030384 0.268185 -0.077588 0.070921 -0.016963 -0.001004 14 C 0.042928 -0.111817 -0.003691 0.004076 -0.016618 -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 0.001186 0.007488 -0.006276 -0.001856 0.000031 20 H 0.396369 -0.029300 -0.001263 0.014150 -0.015611 -0.001322 21 H 0.373969 -0.010483 -0.014288 0.013354 -0.035405 -0.012367 7 8 9 10 11 12 1 C -0.081834 -0.008176 0.018779 -0.015200 0.000941 0.049314 2 Si 0.018697 0.014365 0.003688 -0.006583 -0.034258 0.290296 3 C -0.009792 -0.070087 -0.018945 0.400608 0.383801 0.017311 4 C -0.049619 0.453362 0.396522 -0.056157 -0.018312 -0.008172 5 C 0.463855 -0.054656 -0.042760 0.020135 0.013639 -0.025357 6 H -0.040188 -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 -0.040200 0.007613 -0.010812 -0.000155 9 H -0.007830 -0.040200 0.604890 -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 0.575093 0.000670 12 F -0.000656 -0.000155 -0.000045 -0.001556 0.000670 9.253211 13 C 0.000848 -0.001126 -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 -0.030384 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 0.004076 -0.000446 0.000302 -0.000473 0.001048 5 C -0.016963 -0.016618 -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 -0.001126 -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 5.537670 0.072608 -0.069247 -0.029143 -0.045666 0.413418 14 C 0.072608 5.337380 0.445207 0.396416 0.415645 -0.026697 15 H -0.069247 0.445207 0.548274 -0.030932 -0.032675 -0.005146 16 H -0.029143 0.396416 -0.030932 0.586320 -0.032050 -0.007396 17 H -0.045666 0.415645 -0.032675 -0.032050 0.577149 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 0.001186 -0.029300 -0.010483 3 C 0.007488 -0.001263 -0.014288 4 C -0.006276 0.014150 0.013354 5 C -0.001856 -0.015611 -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 0.561088 -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 0.105079 9 H 0.100224 10 H 0.131950 11 H 0.114468 12 F -0.530293 13 C -0.451130 14 C -0.495604 15 H 0.139432 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 0.021479 5 C 0.080193 12 F -0.530293 13 C -0.206482 14 C -0.118174 APT charges: 1 1 C -0.294247 2 Si 1.580709 3 C -0.291235 4 C 0.115144 5 C 0.120370 6 H -0.059522 7 H -0.039836 8 H -0.044760 9 H -0.054374 10 H -0.019774 11 H -0.002902 12 F -0.695599 13 C -0.276624 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 -0.008672 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 1.580709 3 C -0.313912 4 C 0.016010 5 C 0.021012 12 F -0.695599 13 C -0.316488 14 C 0.021687 Electronic spatial extent (au): = 1312.6925 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= 1.3337 YY= 0.7009 ZZ= -2.0345 XY= 0.3426 XZ= -1.9418 YZ= 1.3414 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0669 YYY= -6.4762 ZZZ= 4.9843 XYY= 2.1028 XXY= -3.3034 XXZ= 4.4421 XZZ= -1.2195 YZZ= 2.0503 YYZ= 3.1237 XYZ= 2.4795 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.5612 YYYY= -363.4224 ZZZZ= -288.9754 XXXY= -7.4899 XXXZ= 3.8326 YYYX= -6.4220 YYYZ= -8.8995 ZZZX= 2.2290 ZZZY= -3.1632 XXYY= -256.3067 XXZZ= -242.0671 YYZZ= -107.1813 XXYZ= -4.8949 YYXZ= 1.7811 ZZXY= 1.3321 N-N= 4.849394437193D+02 E-N=-2.446227869704D+03 KE= 6.240391790490D+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 -0.000006702 -0.000016094 -0.000011185 2 14 0.000053353 -0.000028563 -0.000062663 3 6 -0.000009690 0.000060487 0.000017697 4 6 0.000175513 0.000013396 0.000160787 5 6 0.000159604 -0.000101573 -0.000093532 6 1 -0.000061359 -0.000011286 0.000131180 7 1 -0.000109359 0.000103051 -0.000008871 8 1 -0.000151172 -0.000045024 -0.000032749 9 1 -0.000012220 0.000037567 -0.000150852 10 1 0.000008263 -0.000032466 -0.000022156 11 1 -0.000006087 -0.000026037 0.000023410 12 9 -0.000002863 0.000004416 0.000014071 13 6 -0.000286404 0.000009472 0.000370436 14 6 -0.000471741 0.000088094 0.000850381 15 1 0.000216700 -0.000814677 -0.000236523 16 1 0.000144413 0.000657898 0.000177001 17 1 0.000241949 0.000076128 -0.001052992 18 1 0.000017425 0.000016221 -0.000068507 19 1 0.000093176 -0.000016815 -0.000004511 20 1 -0.000003820 0.000014065 -0.000011251 21 1 0.000011023 0.000011739 0.000010828 ------------------------------------------------------------------- Cartesian Forces: Max 0.001052992 RMS 0.000246341 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 484.9385253791 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-77271/392/Gau-380464.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) = -626.034842113 A.U. after 6 cycles NFock= 6 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 0.50658230D+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= 3.55D-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 0.00509 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 0.46205 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 1.51011 1.52482 Alpha virt. eigenvalues -- 1.57075 1.65104 1.68232 1.69418 1.72950 Alpha virt. eigenvalues -- 1.73772 1.77889 1.80021 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 2.09311 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 2.34903 2.37556 2.38616 Alpha virt. eigenvalues -- 2.39604 2.42654 2.43697 2.46562 2.47308 Alpha virt. eigenvalues -- 2.51587 2.56295 2.57146 2.60804 2.64429 Alpha virt. eigenvalues -- 2.70458 2.73791 2.75507 2.76783 2.78178 Alpha virt. eigenvalues -- 2.80053 2.80966 2.81540 2.83477 2.84847 Alpha virt. eigenvalues -- 2.87158 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 -- 4.46259 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 5.762893 0.238531 0.013977 -0.053088 0.040742 -0.024601 2 Si 0.238531 11.529963 0.297445 -0.063235 -0.043146 0.001788 3 C 0.013977 0.297445 5.730449 0.092415 -0.067033 0.012238 4 C -0.053088 -0.063235 0.092415 5.303394 0.123934 -0.033241 5 C 0.040742 -0.043146 -0.067033 0.123934 5.386994 0.399665 6 H -0.024601 0.001788 0.012238 -0.033241 0.399665 0.608389 7 H -0.082205 0.018983 -0.009571 -0.050007 0.463763 -0.039651 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 -0.056183 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 -0.030172 0.268052 -0.077251 0.070827 -0.016818 -0.001018 14 C 0.043120 -0.113241 -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 0.007062 0.000733 0.000307 -0.000077 -0.000000 17 H -0.005052 0.000150 -0.002003 -0.000497 0.001963 0.000007 18 H -0.000525 -0.031392 -0.010910 0.001005 0.001540 0.000008 19 H -0.000896 0.001473 0.007530 -0.006423 -0.001748 0.000031 20 H 0.396572 -0.029446 -0.001270 0.014181 -0.015778 -0.001338 21 H 0.373737 -0.010336 -0.014254 0.013305 -0.035385 -0.012372 7 8 9 10 11 12 1 C -0.082205 -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 -0.056183 -0.018402 -0.008218 5 C 0.463763 -0.054934 -0.043379 0.020111 0.013676 -0.025256 6 H -0.039651 -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 -0.030172 0.043120 -0.001449 0.000505 -0.005052 -0.000525 2 Si 0.268052 -0.113241 -0.002865 0.007062 0.000150 -0.031392 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 5.537912 0.072667 -0.069308 -0.028668 -0.045834 0.413455 14 C 0.072667 5.340287 0.444898 0.396224 0.415610 -0.026873 15 H -0.069308 0.444898 0.547965 -0.031289 -0.031545 -0.005079 16 H -0.028668 0.396224 -0.031289 0.587046 -0.032834 -0.007442 17 H -0.045834 0.415610 -0.031545 -0.032834 0.577078 0.007492 18 H 0.413455 -0.026873 -0.005079 -0.007442 0.007492 0.572248 19 H 0.377830 -0.039733 0.007427 -0.007832 -0.005865 -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 -0.000896 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 -0.001748 -0.015778 -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 0.377830 -0.004158 0.009794 14 C -0.039733 0.001972 -0.002934 15 H 0.007427 0.000072 0.000086 16 H -0.007832 0.000009 -0.000100 17 H -0.005865 -0.000201 0.000595 18 H -0.035184 -0.000100 -0.000046 19 H 0.579689 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 1.662394 3 C -0.680285 4 C -0.184206 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 -0.452184 14 C -0.495886 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 0.122914 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473500 2 Si 1.662394 3 C -0.433816 4 C 0.021067 5 C 0.080326 12 F -0.530393 13 C -0.207528 14 C -0.118550 APT charges: 1 1 C -0.294333 2 Si 1.580729 3 C -0.291354 4 C 0.114773 5 C 0.119889 6 H -0.059095 7 H -0.039429 8 H -0.044502 9 H -0.054078 10 H -0.019756 11 H -0.002854 12 F -0.695618 13 C -0.276852 14 C 0.091156 15 H -0.007592 16 H -0.046949 17 H -0.015061 18 H -0.026076 19 H -0.013855 20 H -0.008618 21 H -0.010524 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313475 2 Si 1.580729 3 C -0.313964 4 C 0.016193 5 C 0.021365 12 F -0.695618 13 C -0.316782 14 C 0.021553 Electronic spatial extent (au): = 1312.6785 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3858 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= 1.3033 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3330 YY= 0.6985 ZZ= -2.0315 XY= 0.3481 XZ= -1.9506 YZ= 1.3033 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1895 YYY= -6.4505 ZZZ= 5.0090 XYY= 2.1218 XXY= -3.3117 XXZ= 4.4728 XZZ= -1.2237 YZZ= 2.0661 YYZ= 3.0669 XYZ= 2.4457 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.5464 YYYY= -363.4800 ZZZZ= -288.9779 XXXY= -7.2484 XXXZ= 3.9525 YYYX= -6.4262 YYYZ= -8.9539 ZZZX= 2.2309 ZZZY= -3.1264 XXYY= -256.2349 XXZZ= -242.2440 YYZZ= -107.1434 XXYZ= -5.2274 YYXZ= 1.7170 ZZXY= 1.3431 N-N= 4.849385253791D+02 E-N=-2.446226577510D+03 KE= 6.240389773638D+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 -0.000100366 -0.000226214 -0.000064810 2 14 -0.000069069 0.000029738 -0.000014308 3 6 -0.000023793 0.000257414 0.000050875 4 6 0.000723987 0.000100626 0.000666557 5 6 0.000910169 -0.000555159 -0.000554004 6 1 -0.000347996 -0.000073553 0.000714540 7 1 -0.000590807 0.000576770 -0.000050571 8 1 -0.000624525 -0.000190362 -0.000133989 9 1 -0.000037545 0.000137271 -0.000628098 10 1 0.000050575 -0.000147204 -0.000096487 11 1 -0.000039971 -0.000127407 0.000109169 12 9 0.000003064 -0.000008062 0.000019772 13 6 0.000086850 -0.000017782 -0.000051363 14 6 0.000142830 -0.000083982 -0.000148640 15 1 -0.000127870 0.000182631 0.000079787 16 1 -0.000072993 -0.000070260 -0.000103870 17 1 0.000012936 -0.000000611 0.000211361 18 1 -0.000012811 -0.000008201 -0.000000790 19 1 -0.000008503 -0.000001189 0.000000620 20 1 0.000055620 0.000110972 -0.000109599 21 1 0.000070219 0.000114561 0.000103848 ------------------------------------------------------------------- Cartesian Forces: Max 0.000910169 RMS 0.000282997 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 484.9385103678 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-77271/392/Gau-380464.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) = -626.034842092 A.U. after 6 cycles NFock= 6 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 0.52666261D+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= 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 -- -66.10933 -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 0.89249 Alpha virt. eigenvalues -- 0.92197 0.94061 0.95501 0.97463 0.98406 Alpha virt. eigenvalues -- 1.04001 1.05308 1.06675 1.08537 1.09041 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 -- 1.57177 1.65117 1.68355 1.69551 1.72977 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 2.43702 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 4.23263 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 5.759369 0.238931 0.014370 -0.054366 0.043753 -0.023785 2 Si 0.238931 11.528633 0.297990 -0.063309 -0.042504 0.001689 3 C 0.014370 0.297990 5.728768 0.093186 -0.066952 0.012085 4 C -0.054366 -0.063309 0.093186 5.298767 0.126831 -0.031991 5 C 0.043753 -0.042504 -0.066952 0.126831 5.379298 0.398610 6 H -0.023785 0.001689 0.012085 -0.031991 0.398610 0.608916 7 H -0.081301 0.018270 -0.010066 -0.049062 0.463945 -0.040975 8 H -0.008447 0.014007 -0.069806 0.453663 -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 -0.029935 0.267923 -0.077556 0.071214 -0.017426 -0.000977 14 C 0.042942 -0.112252 -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 -0.004991 0.000078 -0.002000 -0.000481 0.001961 0.000007 18 H -0.000469 -0.031466 -0.010933 0.001062 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 -0.081301 -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 0.453663 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 0.575228 0.000667 12 F -0.000629 -0.000151 -0.000045 -0.001520 0.000667 9.253102 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 -0.029935 0.042942 -0.001443 0.000494 -0.004991 -0.000469 2 Si 0.267923 -0.112252 -0.002838 0.007067 0.000078 -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 0.001062 5 C -0.017426 -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 5.537894 0.072909 -0.069344 -0.028877 -0.045747 0.413357 14 C 0.072909 5.338561 0.445021 0.396332 0.415667 -0.026662 15 H -0.069344 0.445021 0.547983 -0.031022 -0.031977 -0.005111 16 H -0.028877 0.396332 -0.031022 0.586759 -0.032669 -0.007435 17 H -0.045747 0.415667 -0.031977 -0.032669 0.577204 0.007485 18 H 0.413357 -0.026662 -0.005111 -0.007435 0.007485 0.572249 19 H 0.377970 -0.039533 0.007420 -0.007817 -0.005902 -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 0.377970 -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 -0.005902 -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 1.662916 3 C -0.680763 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 0.114361 12 F -0.530405 13 C -0.452123 14 C -0.496018 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 1.662916 3 C -0.434408 4 C 0.021701 5 C 0.080353 12 F -0.530405 13 C -0.207389 14 C -0.118638 APT charges: 1 1 C -0.294014 2 Si 1.581588 3 C -0.291023 4 C 0.115744 5 C 0.121018 6 H -0.060119 7 H -0.040413 8 H -0.045198 9 H -0.054879 10 H -0.019795 11 H -0.002974 12 F -0.695681 13 C -0.276775 14 C 0.091119 15 H -0.007681 16 H -0.046555 17 H -0.015278 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 -0.313219 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): = 1312.8282 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= -57.2581 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= 5.9896 YYY= -6.4848 ZZZ= 4.9766 XYY= 2.1193 XXY= -3.2294 XXZ= 4.4117 XZZ= -1.2450 YZZ= 2.0493 YYZ= 3.1242 XYZ= 2.3648 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.3144 YYYY= -363.3000 ZZZZ= -288.9785 XXXY= -7.5468 XXXZ= 3.9788 YYYX= -6.3218 YYYZ= -8.8798 ZZZX= 2.3083 ZZZY= -3.1621 XXYY= -256.2482 XXZZ= -241.9511 YYZZ= -107.1682 XXYZ= -4.8861 YYXZ= 1.6235 ZZXY= 1.3735 N-N= 4.849385103678D+02 E-N=-2.446225939849D+03 KE= 6.240397904588D+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 0.000100513 0.000226014 0.000065359 2 14 0.000070092 -0.000030407 0.000013984 3 6 0.000024305 -0.000258164 -0.000052684 4 6 -0.000728236 -0.000102328 -0.000672532 5 6 -0.000919680 0.000559572 0.000561204 6 1 0.000352073 0.000067618 -0.000713983 7 1 0.000593990 -0.000578009 0.000043887 8 1 0.000625573 0.000189706 0.000137349 9 1 0.000041246 -0.000136995 0.000628087 10 1 -0.000049873 0.000146022 0.000095232 11 1 0.000040921 0.000127832 -0.000110438 12 9 -0.000003162 0.000007199 -0.000020146 13 6 -0.000087489 0.000018476 0.000051845 14 6 -0.000142789 0.000085935 0.000150595 15 1 0.000127457 -0.000182005 -0.000079585 16 1 0.000073330 0.000072305 0.000104471 17 1 -0.000013281 0.000001050 -0.000210236 18 1 0.000013400 0.000009686 0.000000311 19 1 0.000008934 0.000002696 -0.000000809 20 1 -0.000056572 -0.000111806 0.000110936 21 1 -0.000070753 -0.000114397 -0.000102850 ------------------------------------------------------------------- Cartesian Forces: Max 0.000919680 RMS 0.000284525 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 484.9379045690 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-77271/392/Gau-380464.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) = -626.034842010 A.U. after 6 cycles NFock= 6 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 0.51746720D+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 0.63847 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 0.86584 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 2.07587 2.09195 2.11969 2.14093 Alpha virt. eigenvalues -- 2.16182 2.18110 2.19632 2.21542 2.22864 Alpha virt. eigenvalues -- 2.23673 2.25756 2.27154 2.28617 2.30675 Alpha virt. eigenvalues -- 2.32537 2.33621 2.35003 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 3.43967 3.44744 3.47387 Alpha virt. eigenvalues -- 3.49560 3.51069 3.52601 3.54720 3.55459 Alpha virt. eigenvalues -- 3.55914 3.58778 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 9.10300 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 5.761114 0.238880 0.014401 -0.053580 0.042167 -0.024124 2 Si 0.238880 11.528385 0.297801 -0.063618 -0.042649 0.001731 3 C 0.014401 0.297801 5.728540 0.093424 -0.067363 0.012169 4 C -0.053580 -0.063618 0.093424 5.300867 0.125343 -0.032598 5 C 0.042167 -0.042649 -0.067363 0.125343 5.383207 0.399093 6 H -0.024124 0.001731 0.012169 -0.032598 0.399093 0.608664 7 H -0.081670 0.018576 -0.009795 -0.049533 0.463849 -0.040374 8 H -0.008244 0.014283 -0.070009 0.453405 -0.054509 -0.008770 9 H 0.018777 0.003700 -0.018874 0.396397 -0.042623 -0.000695 10 H -0.015236 -0.006662 0.400879 -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 0.017314 -0.008230 -0.025309 -0.000070 13 C -0.029881 0.267986 -0.077186 0.070937 -0.017016 -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 -0.001317 21 H 0.373956 -0.010494 -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 0.400879 0.383707 0.017314 4 C -0.049533 0.453405 0.396397 -0.056310 -0.018278 -0.008230 5 C 0.463849 -0.054509 -0.042623 0.020252 0.013611 -0.025309 6 H -0.040374 -0.008770 -0.000695 -0.000147 -0.000185 -0.000070 7 H 0.588014 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 -0.030103 -0.001549 11 H -0.000245 -0.010802 -0.000668 -0.030103 0.575125 0.000670 12 F -0.000650 -0.000154 -0.000045 -0.001549 0.000670 9.253132 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 -0.017016 -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 0.548364 -0.032088 -0.031465 -0.005054 16 H -0.028471 0.396097 -0.032088 0.587091 -0.032079 -0.007383 17 H -0.046107 0.415398 -0.031465 -0.032079 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 -0.010494 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 -0.001317 -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 -0.718722 2 Si 1.663590 3 C -0.680521 4 C -0.183874 5 C -0.131376 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 -0.474320 2 Si 1.663590 3 C -0.434106 4 C 0.021437 5 C 0.080373 12 F -0.530297 13 C -0.208255 14 C -0.118422 APT charges: 1 1 C -0.294203 2 Si 1.581264 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 -0.026126 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 1.581264 3 C -0.313841 4 C 0.015898 5 C 0.020899 12 F -0.695607 13 C -0.316755 14 C 0.021534 Electronic spatial extent (au): = 1312.7801 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3863 Y= 0.5012 Z= -1.7655 Tot= 1.8754 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2444 YY= -57.9149 ZZ= -60.6736 XY= 0.3230 XZ= -1.9335 YZ= 1.3320 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3666 YY= 0.6961 ZZ= -2.0626 XY= 0.3230 XZ= -1.9335 YZ= 1.3320 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.2642 YYY= -6.4603 ZZZ= 5.0035 XYY= 2.0885 XXY= -3.3621 XXZ= 4.5011 XZZ= -1.2974 YZZ= 2.0422 YYZ= 3.1049 XYZ= 2.4275 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1162.3985 YYYY= -363.3499 ZZZZ= -288.9773 XXXY= -7.7440 XXXZ= 4.1893 YYYX= -6.3642 YYYZ= -8.9154 ZZZX= 2.3206 ZZZY= -3.1320 XXYY= -256.3870 XXZZ= -242.3019 YYZZ= -107.1606 XXYZ= -4.9262 YYXZ= 1.6908 ZZXY= 1.3093 N-N= 4.849379045690D+02 E-N=-2.446225180182D+03 KE= 6.240394333629D+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 0.000030334 0.000040921 0.000009634 2 14 0.000021103 -0.000038211 0.000069999 3 6 -0.000001944 -0.000020470 -0.000011785 4 6 -0.000055852 -0.000012066 -0.000056546 5 6 -0.000100990 0.000055847 0.000041972 6 1 0.000034500 0.000007623 -0.000070065 7 1 0.000065668 -0.000055017 0.000006758 8 1 0.000049893 0.000017013 0.000010727 9 1 0.000002424 -0.000009836 0.000051606 10 1 0.000000131 0.000014192 0.000011008 11 1 0.000004140 0.000012868 -0.000011912 12 9 -0.000016439 0.000002982 -0.000026014 13 6 0.000209402 -0.000240123 0.000098103 14 6 0.000476283 -0.000764018 0.000290981 15 1 -0.000856655 0.000195954 0.000338524 16 1 -0.000466415 0.000672363 -0.000720200 17 1 0.000673382 0.000165173 -0.000045964 18 1 -0.000077744 -0.000056271 -0.000009703 19 1 0.000045325 0.000048931 0.000020800 20 1 -0.000009203 -0.000021062 0.000020828 21 1 -0.000027342 -0.000016794 -0.000018750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000856655 RMS 0.000240149 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 484.9391514008 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-77271/392/Gau-380464.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) = -626.034842047 A.U. after 6 cycles NFock= 6 Conv=0.61D-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 0.51592473D+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= 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 -- -66.10930 -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 -0.35466 -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 0.60239 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 1.47727 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 1.82413 Alpha virt. eigenvalues -- 1.84302 1.86694 1.87259 1.88323 1.89890 Alpha virt. eigenvalues -- 1.91700 1.93571 1.98054 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 -- 2.23714 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 -- 2.51785 2.56407 2.57248 2.60892 2.64494 Alpha virt. eigenvalues -- 2.70379 2.73788 2.75534 2.76792 2.78115 Alpha virt. eigenvalues -- 2.80061 2.80943 2.81511 2.83470 2.84857 Alpha virt. eigenvalues -- 2.87137 2.90121 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 5.761111 0.238603 0.013935 -0.053850 0.042332 -0.024269 2 Si 0.238603 11.530183 0.297640 -0.062919 -0.043002 0.001746 3 C 0.013935 0.297640 5.730623 0.092189 -0.066599 0.012147 4 C -0.053850 -0.062919 0.092189 5.301315 0.125346 -0.032631 5 C 0.042332 -0.043002 -0.066599 0.125346 5.383113 0.399204 6 H -0.024269 0.001746 0.012147 -0.032631 0.399204 0.608616 7 H -0.081833 0.018669 -0.009839 -0.049538 0.463885 -0.040243 8 H -0.008228 0.014337 -0.070040 0.453391 -0.054585 -0.008768 9 H 0.018772 0.003635 -0.018890 0.396432 -0.042619 -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 0.290744 0.017298 -0.008149 -0.025431 -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 -0.015651 -0.001320 21 H 0.374046 -0.010504 -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 0.290744 3 C -0.009839 -0.070040 -0.018890 0.400742 0.383686 0.017298 4 C -0.049538 0.453391 0.396432 -0.056259 -0.018221 -0.008149 5 C 0.463885 -0.054585 -0.042619 0.020168 0.013590 -0.025431 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 -0.030075 -0.001545 11 H -0.000246 -0.010809 -0.000671 -0.030075 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 5.537534 0.073116 -0.069714 -0.029060 -0.045485 0.413424 14 C 0.073116 5.340127 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 0.009777 -0.002883 0.000087 -0.000101 0.000592 -0.000046 19 20 21 1 C -0.000920 0.396420 0.374046 2 Si 0.001702 -0.029263 -0.010504 3 C 0.007555 -0.001267 -0.014319 4 C -0.006378 0.014129 0.013423 5 C -0.001774 -0.015651 -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 0.009777 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 -0.717616 2 Si 1.661722 3 C -0.680525 4 C -0.183988 5 C -0.131425 6 H 0.100095 7 H 0.111618 8 H 0.105089 9 H 0.100217 10 H 0.131954 11 H 0.114456 12 F -0.530500 13 C -0.451363 14 C -0.496195 15 H 0.139322 16 H 0.116546 17 H 0.121587 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 1.661722 3 C -0.434115 4 C 0.021318 5 C 0.080288 12 F -0.530500 13 C -0.206671 14 C -0.118740 APT charges: 1 1 C -0.294144 2 Si 1.581052 3 C -0.291223 4 C 0.115237 5 C 0.120399 6 H -0.059561 7 H -0.039886 8 H -0.044826 9 H -0.054451 10 H -0.019786 11 H -0.002908 12 F -0.695692 13 C -0.276789 14 C 0.091125 15 H -0.007070 16 H -0.046549 17 H -0.015879 18 H -0.026008 19 H -0.013883 20 H -0.008668 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 0.020951 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= -57.3039 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= 5.9119 YYY= -6.4750 ZZZ= 4.9823 XYY= 2.1519 XXY= -3.1792 XXZ= 4.3843 XZZ= -1.1727 YZZ= 2.0733 YYZ= 3.0859 XYZ= 2.3831 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1164.4668 YYYY= -363.4296 ZZZZ= -288.9776 XXXY= -7.0530 XXXZ= 3.7470 YYYX= -6.3856 YYYZ= -8.9184 ZZZX= 2.2189 ZZZY= -3.1566 XXYY= -256.0955 XXZZ= -241.8967 YYZZ= -107.1508 XXYZ= -5.1884 YYXZ= 1.6500 ZZXY= 1.4071 N-N= 4.849391514008D+02 E-N=-2.446227385209D+03 KE= 6.240393346509D+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 -0.000030742 -0.000042086 -0.000009238 2 14 -0.000021017 0.000037308 -0.000070329 3 6 0.000002228 0.000020881 0.000010013 4 6 0.000056650 0.000011595 0.000056956 5 6 0.000099757 -0.000056475 -0.000041785 6 1 -0.000034792 -0.000009072 0.000070730 7 1 -0.000065782 0.000053362 -0.000007427 8 1 -0.000049452 -0.000016663 -0.000011652 9 1 -0.000002442 0.000008701 -0.000052688 10 1 0.000000423 -0.000015497 -0.000012116 11 1 -0.000003143 -0.000012731 0.000010439 12 9 0.000016378 -0.000003776 0.000025658 13 6 -0.000210768 0.000240287 -0.000097906 14 6 -0.000461664 0.000763984 -0.000289649 15 1 0.000851534 -0.000191604 -0.000342980 16 1 0.000457142 -0.000669395 0.000724399 17 1 -0.000672786 -0.000166586 0.000049284 18 1 0.000078422 0.000057925 0.000009141 19 1 -0.000044898 -0.000047672 -0.000021172 20 1 0.000008328 0.000020476 -0.000019286 21 1 0.000026626 0.000017039 0.000019607 ------------------------------------------------------------------- Cartesian Forces: Max 0.000851534 RMS 0.000239231 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 484.9240024731 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-77271/392/Gau-380464.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) = -626.034796475 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 0.52600644D+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 1.89D-09. InvSVY: IOpt=1 It= 1 EMax= 2.62D-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 -- -10.15987 -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 -0.43038 Alpha occ. eigenvalues -- -0.41322 -0.40902 -0.39076 -0.37091 -0.36567 Alpha occ. eigenvalues -- -0.35605 -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 0.18178 0.20074 0.20539 0.20793 Alpha virt. eigenvalues -- 0.21154 0.22840 0.22951 0.24345 0.24930 Alpha virt. eigenvalues -- 0.25712 0.26221 0.26769 0.28085 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 0.63031 0.63668 0.63824 0.65074 Alpha virt. eigenvalues -- 0.66330 0.67085 0.67343 0.70500 0.70767 Alpha virt. eigenvalues -- 0.71840 0.72177 0.73390 0.74217 0.75104 Alpha virt. eigenvalues -- 0.75530 0.76479 0.77433 0.80262 0.80940 Alpha virt. eigenvalues -- 0.83199 0.85845 0.86585 0.88221 0.89260 Alpha virt. eigenvalues -- 0.92219 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 1.65279 1.68221 1.69460 1.72970 Alpha virt. eigenvalues -- 1.73807 1.77896 1.79960 1.80548 1.82267 Alpha virt. eigenvalues -- 1.84241 1.86639 1.87234 1.88332 1.89814 Alpha virt. eigenvalues -- 1.91692 1.93565 1.98146 1.99967 2.02040 Alpha virt. eigenvalues -- 2.02941 2.07585 2.09087 2.12045 2.14073 Alpha virt. eigenvalues -- 2.16247 2.18145 2.19607 2.21404 2.22802 Alpha virt. eigenvalues -- 2.23645 2.25688 2.27100 2.28520 2.30472 Alpha virt. eigenvalues -- 2.32926 2.33872 2.34764 2.37670 2.38552 Alpha virt. eigenvalues -- 2.39200 2.42520 2.43780 2.46556 2.47384 Alpha virt. eigenvalues -- 2.51577 2.56347 2.57074 2.60850 2.64467 Alpha virt. eigenvalues -- 2.70449 2.73797 2.75507 2.76760 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 -- 4.18405 4.19985 4.21391 4.23191 4.24189 Alpha virt. eigenvalues -- 4.27522 4.30506 4.39586 4.41728 4.41895 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 23.84900 23.90082 Alpha virt. eigenvalues -- 23.96299 23.99300 24.01651 24.04090 66.89341 Alpha virt. eigenvalues -- 141.47451 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.763567 0.238126 0.013532 -0.051743 0.039230 -0.024071 2 Si 0.238126 11.528957 0.297607 -0.063405 -0.042367 0.001690 3 C 0.013532 0.297607 5.731234 0.089715 -0.065310 0.012129 4 C -0.051743 -0.063405 0.089715 5.311326 0.119631 -0.032589 5 C 0.039230 -0.042367 -0.065310 0.119631 5.390776 0.398908 6 H -0.024071 0.001690 0.012129 -0.032589 0.398908 0.608422 7 H -0.082063 0.018727 -0.009763 -0.050026 0.463998 -0.040219 8 H -0.008097 0.014409 -0.070572 0.453719 -0.055433 -0.008763 9 H 0.018698 0.003717 -0.018917 0.395831 -0.042517 -0.000697 10 H -0.015236 -0.006614 0.400639 -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 0.017347 -0.008253 -0.025357 -0.000070 13 C -0.029600 0.268915 -0.077460 0.071088 -0.017291 -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 -0.015805 -0.001319 21 H 0.373731 -0.010310 -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 -0.070572 -0.018917 0.400639 0.383877 0.017347 4 C -0.050026 0.453719 0.395831 -0.056154 -0.018535 -0.008253 5 C 0.463998 -0.055433 -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 0.605029 -0.040087 0.007587 -0.010805 -0.000153 9 H -0.007826 -0.040087 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 -0.029600 0.043085 -0.001442 0.000501 -0.005053 -0.000524 2 Si 0.268915 -0.112754 -0.002900 0.007070 0.000147 -0.031269 3 C -0.077460 -0.003824 -0.000625 0.000722 -0.001985 -0.010879 4 C 0.071088 0.004333 -0.000457 0.000310 -0.000506 0.000988 5 C -0.017291 -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 5.531673 0.074160 -0.069246 -0.028831 -0.045695 0.414139 14 C 0.074160 5.338256 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 0.587029 -0.032744 -0.007425 17 H -0.045695 0.415587 -0.031761 -0.032744 0.577114 0.007496 18 H 0.414139 -0.026769 -0.005100 -0.007425 0.007496 0.572064 19 H 0.378647 -0.039346 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 -0.010310 3 C 0.007489 -0.001313 -0.014250 4 C -0.006348 0.014249 0.013192 5 C -0.001737 -0.015805 -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 0.378647 -0.004172 0.009726 14 C -0.039346 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 0.560931 -0.031789 21 H -0.000059 -0.031789 0.578057 Mulliken charges: 1 1 C -0.718496 2 Si 1.662007 3 C -0.679394 4 C -0.186364 5 C -0.131245 6 H 0.100368 7 H 0.111844 8 H 0.105320 9 H 0.100607 10 H 0.132094 11 H 0.114536 12 F -0.530423 13 C -0.449990 14 C -0.496550 15 H 0.139301 16 H 0.116445 17 H 0.121379 18 H 0.123592 19 H 0.120382 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 -0.473910 2 Si 1.662007 3 C -0.432765 4 C 0.019563 5 C 0.080968 12 F -0.530423 13 C -0.206017 14 C -0.119424 APT charges: 1 1 C -0.293975 2 Si 1.581146 3 C -0.291687 4 C 0.117883 5 C 0.120802 6 H -0.059445 7 H -0.040706 8 H -0.046499 9 H -0.055021 10 H -0.019955 11 H -0.002675 12 F -0.695520 13 C -0.279526 14 C 0.091857 15 H -0.007614 16 H -0.047079 17 H -0.015176 18 H -0.024982 19 H -0.012434 20 H -0.008575 21 H -0.010819 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 0.016363 5 C 0.020651 12 F -0.695520 13 C -0.316942 14 C 0.021988 Electronic spatial extent (au): = 1312.8157 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3858 Y= 0.5011 Z= -1.7661 Tot= 1.8759 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2955 YY= -57.9076 ZZ= -60.6649 XY= 0.3405 XZ= -1.9592 YZ= 1.3301 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3272 YY= 0.7150 ZZ= -2.0422 XY= 0.3405 XZ= -1.9592 YZ= 1.3301 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1786 YYY= -6.4925 ZZZ= 4.9915 XYY= 2.1417 XXY= -3.2967 XXZ= 4.4569 XZZ= -1.1518 YZZ= 2.0382 YYZ= 3.0872 XYZ= 2.4166 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.9168 YYYY= -363.3343 ZZZZ= -289.0805 XXXY= -7.4706 XXXZ= 3.8202 YYYX= -6.4289 YYYZ= -8.8725 ZZZX= 2.1028 ZZZY= -3.0902 XXYY= -256.2634 XXZZ= -242.2207 YYZZ= -107.1510 XXYZ= -5.0342 YYXZ= 1.6451 ZZXY= 1.3279 N-N= 4.849240024731D+02 E-N=-2.446192091455D+03 KE= 6.240347704478D+02 Exact polarizability: 108.122 0.827 88.479 -0.659 2.762 80.973 Approx polarizability: 132.901 -0.368 124.729 -0.294 0.389 122.225 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 0.000159283 0.000403779 -0.000528654 2 14 0.000088236 0.000024050 0.000020427 3 6 -0.000192455 -0.000133012 0.000509153 4 6 -0.000500382 0.000730962 -0.003459565 5 6 -0.000596400 -0.000474573 0.001761972 6 1 0.000020511 -0.000081715 0.000054363 7 1 0.000587511 0.000568375 -0.001847196 8 1 -0.000593179 -0.001240191 0.003616310 9 1 0.001080642 0.000492644 -0.000136587 10 1 0.000151872 0.000273487 -0.000355542 11 1 0.000018924 -0.000127196 -0.000160022 12 9 -0.000006075 -0.000001218 -0.000007528 13 6 -0.000006307 0.001611017 0.003064167 14 6 0.000175136 -0.000137744 -0.000364568 15 1 0.000080506 -0.000058122 0.000221424 16 1 -0.000237981 0.000027097 0.000178850 17 1 -0.000042902 0.000173224 -0.000010795 18 1 0.000863050 -0.002440243 0.000029331 19 1 -0.000868820 0.000816562 -0.003130383 20 1 -0.000018577 -0.000015951 -0.000047488 21 1 -0.000162594 -0.000411231 0.000592331 ------------------------------------------------------------------- Cartesian Forces: Max 0.003616310 RMS 0.001045026 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 484.9538581137 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-77271/392/Gau-380464.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) = -626.034796239 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 0.50725416D+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= 6.22D-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 -- -10.16175 -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 -0.46762 -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 0.60990 Alpha virt. eigenvalues -- 0.62154 0.62964 0.63697 0.63896 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 1.64935 1.68367 1.69509 1.72955 Alpha virt. eigenvalues -- 1.73759 1.78004 1.80094 1.80531 1.82579 Alpha virt. eigenvalues -- 1.84348 1.86738 1.87321 1.88413 1.89940 Alpha virt. eigenvalues -- 1.91672 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 2.18056 2.19760 2.21691 2.22884 Alpha virt. eigenvalues -- 2.23752 2.25811 2.27183 2.28656 2.30877 Alpha virt. eigenvalues -- 2.32195 2.33473 2.35252 2.37498 2.38704 Alpha virt. eigenvalues -- 2.40038 2.42868 2.43633 2.46469 2.47228 Alpha virt. eigenvalues -- 2.52053 2.56485 2.57327 2.60956 2.64469 Alpha virt. eigenvalues -- 2.70379 2.73791 2.75577 2.76791 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 3.26783 Alpha virt. eigenvalues -- 3.27604 3.28620 3.29445 3.32999 3.35999 Alpha virt. eigenvalues -- 3.40632 3.41897 3.44020 3.44722 3.47385 Alpha virt. eigenvalues -- 3.49566 3.51075 3.52665 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 -- 4.18668 4.19735 4.21174 4.23246 4.23568 Alpha virt. eigenvalues -- 4.28100 4.31710 4.39736 4.41551 4.42572 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 23.85455 23.88963 Alpha virt. eigenvalues -- 23.96736 23.99636 24.01330 24.04613 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 -0.055687 0.045257 -0.024323 2 Si 0.239343 11.529581 0.297806 -0.063092 -0.043286 0.001785 3 C 0.014800 0.297806 5.727967 0.095903 -0.068649 0.012188 4 C -0.055687 -0.063092 0.095903 5.290751 0.131062 -0.032642 5 C 0.045257 -0.043286 -0.068649 0.131062 5.375537 0.399395 6 H -0.024323 0.001785 0.012188 -0.032642 0.399395 0.608855 7 H -0.081439 0.018521 -0.009874 -0.049035 0.463727 -0.040398 8 H -0.008383 0.014228 -0.069466 0.453033 -0.053632 -0.008775 9 H 0.018852 0.003615 -0.018846 0.397005 -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 0.267103 -0.077336 0.070946 -0.016961 -0.001008 14 C 0.042978 -0.112745 -0.003641 0.003919 -0.016619 -0.000153 15 H -0.001450 -0.002802 -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 -0.031581 -0.010962 0.001078 0.001507 0.000008 19 H -0.000931 0.001512 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 -0.010684 -0.014338 0.013564 -0.035551 -0.012370 7 8 9 10 11 12 1 C -0.081439 -0.008383 0.018852 -0.015252 0.000984 0.049232 2 Si 0.018521 0.014228 0.003615 -0.006564 -0.034337 0.290432 3 C -0.009874 -0.069466 -0.018846 0.400978 0.383517 0.017263 4 C -0.049035 0.453033 0.397005 -0.056411 -0.017965 -0.008126 5 C 0.463727 -0.053632 -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 0.604245 -0.040576 0.007640 -0.010806 -0.000155 9 H -0.007841 -0.040576 0.605063 -0.011541 -0.000673 -0.000045 10 H 0.000801 0.007640 -0.011541 0.563028 -0.030078 -0.001544 11 H -0.000245 -0.010806 -0.000673 -0.030078 0.575211 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 0.267103 -0.112745 -0.002802 0.007057 0.000082 -0.031581 3 C -0.077336 -0.003641 -0.000617 0.000735 -0.002018 -0.010962 4 C 0.070946 0.003919 -0.000458 0.000304 -0.000472 0.001078 5 C -0.016961 -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 5.543999 0.071442 -0.069407 -0.028712 -0.045886 0.412669 14 C 0.071442 5.340582 0.444872 0.396253 0.415690 -0.026765 15 H -0.069407 0.444872 0.548041 -0.031159 -0.031761 -0.005089 16 H -0.028712 0.396253 -0.031159 0.586774 -0.032758 -0.007452 17 H -0.045886 0.415690 -0.031761 -0.032758 0.577166 0.007480 18 H 0.412669 -0.026765 -0.005089 -0.007452 0.007480 0.572447 19 H 0.377132 -0.039911 0.007414 -0.007836 -0.005881 -0.034937 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 0.001512 -0.029239 -0.010684 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 0.377132 -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 -0.034937 -0.000100 -0.000046 19 H 0.580028 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 -0.717838 2 Si 1.663265 3 C -0.681661 4 C -0.181411 5 C -0.131563 6 H 0.099819 7 H 0.111424 8 H 0.104838 9 H 0.099811 10 H 0.131832 11 H 0.114364 12 F -0.530377 13 C -0.454213 14 C -0.495376 15 H 0.139397 16 H 0.116709 17 H 0.121487 18 H 0.124429 19 H 0.120936 20 H 0.121253 21 H 0.122876 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473710 2 Si 1.663265 3 C -0.435465 4 C 0.023238 5 C 0.079679 12 F -0.530377 13 C -0.208847 14 C -0.117783 APT charges: 1 1 C -0.294371 2 Si 1.581167 3 C -0.290694 4 C 0.112663 5 C 0.120120 6 H -0.059777 7 H -0.039149 8 H -0.043219 9 H -0.053941 10 H -0.019595 11 H -0.003153 12 F -0.695778 13 C -0.274089 14 C 0.090410 15 H -0.007658 16 H -0.046423 17 H -0.015163 18 H -0.027153 19 H -0.015244 20 H -0.008749 21 H -0.010203 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313323 2 Si 1.581167 3 C -0.313441 4 C 0.015502 5 C 0.021194 12 F -0.695778 13 C -0.316487 14 C 0.021165 Electronic spatial extent (au): = 1312.6906 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= -57.2524 YY= -57.9174 ZZ= -60.6483 XY= 0.3495 XZ= -1.9324 YZ= 1.3189 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3537 YY= 0.6886 ZZ= -2.0423 XY= 0.3495 XZ= -1.9324 YZ= 1.3189 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.9997 YYY= -6.4424 ZZZ= 4.9951 XYY= 2.0988 XXY= -3.2441 XXZ= 4.4281 XZZ= -1.3168 YZZ= 2.0772 YYZ= 3.1038 XYZ= 2.3940 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1162.9325 YYYY= -363.4434 ZZZZ= -288.8777 XXXY= -7.3234 XXXZ= 4.1108 YYYX= -6.3200 YYYZ= -8.9611 ZZZX= 2.4351 ZZZY= -3.1981 XXYY= -256.2172 XXZZ= -241.9752 YYZZ= -107.1608 XXYZ= -5.0801 YYXZ= 1.6959 ZZXY= 1.3888 N-N= 4.849538581137D+02 E-N=-2.446262243177D+03 KE= 6.240445107666D+02 Exact polarizability: 108.030 0.731 88.541 -0.607 2.850 80.830 Approx polarizability: 132.795 -0.524 124.826 -0.124 0.532 121.984 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 -0.000161100 -0.000408089 0.000533673 2 14 -0.000088121 -0.000024709 -0.000021233 3 6 0.000193381 0.000135799 -0.000513521 4 6 0.000489274 -0.000776260 0.003603556 5 6 0.000608046 0.000485959 -0.001802206 6 1 -0.000020904 0.000080131 -0.000053473 7 1 -0.000599761 -0.000581955 0.001883934 8 1 0.000616652 0.001289306 -0.003758176 9 1 -0.001091445 -0.000498465 0.000136661 10 1 -0.000152368 -0.000276007 0.000356109 11 1 -0.000017931 0.000127114 0.000158236 12 9 0.000006097 0.000000397 0.000006934 13 6 0.000013858 -0.001577481 -0.002967586 14 6 -0.000176362 0.000138766 0.000364865 15 1 -0.000080754 0.000058401 -0.000220132 16 1 0.000239084 -0.000025241 -0.000178831 17 1 0.000042206 -0.000172197 0.000012004 18 1 -0.000842262 0.002384770 -0.000028721 19 1 0.000841800 -0.000789886 0.003034586 20 1 0.000017658 0.000015346 0.000049082 21 1 0.000162950 0.000414303 -0.000595760 ------------------------------------------------------------------- Cartesian Forces: Max 0.003758176 RMS 0.001052512 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 484.8549382504 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-77271/392/Gau-380464.chk" B after Tr= -0.000030 -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) = -626.034796950 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 0.52361049D+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= 5.33D-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 -- -10.16190 -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 -0.43043 Alpha occ. eigenvalues -- -0.41325 -0.40905 -0.39095 -0.37085 -0.36556 Alpha occ. eigenvalues -- -0.35535 -0.35461 -0.34019 -0.33019 -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 0.15225 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 0.75083 Alpha virt. eigenvalues -- 0.75265 0.76292 0.77429 0.80233 0.80933 Alpha virt. eigenvalues -- 0.83211 0.85837 0.86573 0.88219 0.89270 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 1.82279 Alpha virt. eigenvalues -- 1.84172 1.86652 1.87237 1.88330 1.89801 Alpha virt. eigenvalues -- 1.91624 1.93517 1.97863 1.99747 2.02003 Alpha virt. eigenvalues -- 2.02850 2.07506 2.09102 2.11898 2.13915 Alpha virt. eigenvalues -- 2.15920 2.17937 2.19550 2.21409 2.22715 Alpha virt. eigenvalues -- 2.23624 2.25642 2.26993 2.28357 2.30445 Alpha virt. eigenvalues -- 2.32038 2.33431 2.34795 2.37452 2.38505 Alpha virt. eigenvalues -- 2.39212 2.42520 2.43521 2.46317 2.47094 Alpha virt. eigenvalues -- 2.51568 2.56341 2.56953 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 3.21789 3.23595 3.26793 Alpha virt. eigenvalues -- 3.27702 3.28621 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 3.85733 3.90928 3.93714 Alpha virt. eigenvalues -- 4.18292 4.18866 4.20867 4.23166 4.23561 Alpha virt. eigenvalues -- 4.27625 4.30581 4.39475 4.41434 4.41889 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 23.84920 23.88879 Alpha virt. eigenvalues -- 23.96343 23.99296 24.01136 24.04080 66.89340 Alpha virt. eigenvalues -- 141.47461 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.761884 0.238661 0.013783 -0.052356 0.040248 -0.024118 2 Si 0.238661 11.529552 0.297943 -0.063650 -0.042285 0.001736 3 C 0.013783 0.297943 5.731606 0.089410 -0.065373 0.012144 4 C -0.052356 -0.063650 0.089410 5.311229 0.119928 -0.032659 5 C 0.040248 -0.042285 -0.065373 0.119928 5.389718 0.398994 6 H -0.024118 0.001736 0.012144 -0.032659 0.398994 0.608460 7 H -0.082021 0.018717 -0.009823 -0.049906 0.463959 -0.040233 8 H -0.008121 0.014412 -0.070572 0.453709 -0.055330 -0.008760 9 H 0.018725 0.003698 -0.018834 0.395788 -0.042538 -0.000697 10 H -0.015242 -0.006586 0.400711 -0.056238 0.020148 -0.000148 11 H 0.000942 -0.034216 0.383797 -0.018342 0.013662 -0.000185 12 F 0.049228 0.290504 0.017330 -0.008217 -0.025375 -0.000069 13 C -0.029856 0.266386 -0.077797 0.071768 -0.017684 -0.001003 14 C 0.043169 -0.112760 -0.003836 0.004205 -0.016870 -0.000150 15 H -0.001461 -0.002787 -0.000613 -0.000465 -0.000464 0.000001 16 H 0.000505 0.007022 0.000731 0.000310 -0.000078 -0.000000 17 H -0.005012 0.000122 -0.002008 -0.000492 0.001972 0.000007 18 H -0.000502 -0.031487 -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 -0.015791 -0.001317 21 H 0.373845 -0.010392 -0.014320 0.013252 -0.035252 -0.012362 7 8 9 10 11 12 1 C -0.082021 -0.008121 0.018725 -0.015242 0.000942 0.049228 2 Si 0.018717 0.014412 0.003698 -0.006586 -0.034216 0.290504 3 C -0.009823 -0.070572 -0.018834 0.400711 0.383797 0.017330 4 C -0.049906 0.453709 0.395788 -0.056238 -0.018342 -0.008217 5 C 0.463959 -0.055330 -0.042538 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 0.604966 -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 0.000839 -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 -0.029856 0.043169 -0.001461 0.000505 -0.005012 -0.000502 2 Si 0.266386 -0.112760 -0.002787 0.007022 0.000122 -0.031487 3 C -0.077797 -0.003836 -0.000613 0.000731 -0.002008 -0.010941 4 C 0.071768 0.004205 -0.000465 0.000310 -0.000492 0.001037 5 C -0.017684 -0.016870 -0.000464 -0.000078 0.001972 0.001537 6 H -0.001003 -0.000150 0.000001 -0.000000 0.000007 0.000008 7 H 0.000839 -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 5.544912 0.071613 -0.069408 -0.028717 -0.045886 0.412482 14 C 0.071613 5.340752 0.444856 0.396323 0.415636 -0.026800 15 H -0.069408 0.444856 0.548038 -0.031161 -0.031761 -0.005088 16 H -0.028717 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 0.412482 -0.026800 -0.005088 -0.007453 0.007480 0.572493 19 H 0.377071 -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 0.373845 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 -0.015791 -0.035252 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 0.377071 -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 0.579931 0.000101 -0.000077 20 H 0.000101 0.561013 -0.031843 21 H -0.000077 -0.031843 0.577901 Mulliken charges: 1 1 C -0.717959 2 Si 1.663291 3 C -0.679592 4 C -0.186203 5 C -0.131340 6 H 0.100319 7 H 0.111809 8 H 0.105325 9 H 0.100558 10 H 0.132054 11 H 0.114587 12 F -0.530330 13 C -0.454521 14 C -0.495699 15 H 0.139413 16 H 0.116742 17 H 0.121500 18 H 0.124489 19 H 0.121077 20 H 0.121409 21 H 0.123071 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.473479 2 Si 1.663291 3 C -0.432951 4 C 0.019681 5 C 0.080788 12 F -0.530330 13 C -0.208955 14 C -0.118044 APT charges: 1 1 C -0.294374 2 Si 1.580956 3 C -0.291489 4 C 0.117701 5 C 0.120827 6 H -0.059504 7 H -0.040595 8 H -0.046310 9 H -0.054987 10 H -0.019860 11 H -0.002572 12 F -0.695655 13 C -0.273752 14 C 0.090250 15 H -0.007628 16 H -0.046335 17 H -0.015135 18 H -0.027295 19 H -0.015277 20 H -0.008555 21 H -0.010410 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 -0.313921 4 C 0.016403 5 C 0.020728 12 F -0.695655 13 C -0.316324 14 C 0.021152 Electronic spatial extent (au): = 1312.9845 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= 6.1994 YYY= -6.4496 ZZZ= 5.0807 XYY= 2.1206 XXY= -3.2501 XXZ= 4.4856 XZZ= -1.2070 YZZ= 2.0707 YYZ= 3.1143 XYZ= 2.3976 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.7054 YYYY= -363.4369 ZZZZ= -289.4308 XXXY= -7.2635 XXXZ= 3.9036 YYYX= -6.3325 YYYZ= -8.9083 ZZZX= 2.2573 ZZZY= -3.1710 XXYY= -256.2863 XXZZ= -242.3485 YYZZ= -107.2584 XXYZ= -5.0864 YYXZ= 1.6797 ZZXY= 1.4004 N-N= 4.848549382504D+02 E-N=-2.446037993834D+03 KE= 6.240136754050D+02 Exact polarizability: 108.170 0.758 88.619 -0.628 2.774 81.129 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 -0.000021838 -0.000087660 -0.000095186 2 14 -0.000049188 -0.000020615 -0.000006666 3 6 -0.000155217 0.000017013 0.000504019 4 6 -0.000510352 0.000651178 -0.003181279 5 6 -0.000522089 -0.000380113 0.001481434 6 1 0.000042186 -0.000098948 0.000055480 7 1 0.000496150 0.000481525 -0.001559678 8 1 -0.000545052 -0.001144490 0.003329389 9 1 0.001052209 0.000476239 -0.000126764 10 1 0.000114752 0.000207422 -0.000253977 11 1 0.000051759 -0.000203720 -0.000264384 12 9 0.000000400 0.000005673 -0.000009857 13 6 0.000049211 -0.001853591 -0.003250957 14 6 -0.000262259 0.000135859 0.000411737 15 1 -0.000074674 0.000051896 -0.000193836 16 1 0.000328806 -0.000036344 -0.000250088 17 1 0.000033741 -0.000152489 0.000011879 18 1 -0.000966051 0.002737251 -0.000026658 19 1 0.000919549 -0.000865860 0.003320506 20 1 0.000019243 0.000076834 0.000124012 21 1 -0.000001287 0.000002940 -0.000019129 ------------------------------------------------------------------- Cartesian Forces: Max 0.003329389 RMS 0.001027347 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 485.0229250072 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-77271/392/Gau-380464.chk" B after Tr= 0.000030 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) = -626.034795705 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 0.50960745D+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 -10.17061 -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 1.08574 1.09062 Alpha virt. eigenvalues -- 1.13123 1.14733 1.15533 1.18222 1.18953 Alpha virt. eigenvalues -- 1.23332 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 1.78064 1.80095 1.80611 1.82569 Alpha virt. eigenvalues -- 1.84416 1.86731 1.87314 1.88411 1.89953 Alpha virt. eigenvalues -- 1.91742 1.93608 1.98176 2.00023 2.02132 Alpha virt. eigenvalues -- 2.02970 2.07695 2.09311 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 2.30940 Alpha virt. eigenvalues -- 2.33018 2.33948 2.35215 2.37718 2.38748 Alpha virt. eigenvalues -- 2.40036 2.42876 2.43890 2.46702 2.47524 Alpha virt. eigenvalues -- 2.52059 2.56485 2.57446 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 2.90167 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 3.63612 Alpha virt. eigenvalues -- 3.65335 3.65816 3.69888 3.72960 3.73880 Alpha virt. eigenvalues -- 3.80091 3.81733 3.86002 3.90926 3.93779 Alpha virt. eigenvalues -- 4.19394 4.20358 4.21547 4.23259 4.24246 Alpha virt. eigenvalues -- 4.27996 4.31640 4.39875 4.41845 4.42542 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 23.85437 23.90159 Alpha virt. eigenvalues -- 23.96690 23.99670 24.01850 24.04595 66.89348 Alpha virt. eigenvalues -- 141.47460 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.760372 0.238802 0.014550 -0.055076 0.044241 -0.024276 2 Si 0.238802 11.528989 0.297470 -0.062856 -0.043362 0.001739 3 C 0.014550 0.297470 5.727598 0.096201 -0.068584 0.012173 4 C -0.055076 -0.062856 0.096201 5.290875 0.130758 -0.032571 5 C 0.044241 -0.043362 -0.068584 0.130758 5.376601 0.399308 6 H -0.024276 0.001739 0.012173 -0.032571 0.399308 0.608818 7 H -0.081483 0.018530 -0.009814 -0.049159 0.463771 -0.040384 8 H -0.008359 0.014223 -0.069469 0.453050 -0.053738 -0.008779 9 H 0.018826 0.003634 -0.018928 0.397046 -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 -0.030248 0.269634 -0.077000 0.070273 -0.016574 -0.000992 14 C 0.042892 -0.112741 -0.003628 0.004046 -0.016680 -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 0.396325 -0.029235 -0.001284 0.014061 -0.015538 -0.001320 21 H 0.374153 -0.010603 -0.014268 0.013504 -0.035643 -0.012374 7 8 9 10 11 12 1 C -0.081483 -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 -0.069469 -0.018928 0.400906 0.383596 0.017281 4 C -0.049159 0.453050 0.397046 -0.056329 -0.018157 -0.008161 5 C 0.463771 -0.053738 -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 0.604302 -0.040559 0.007636 -0.010805 -0.000155 9 H -0.007838 -0.040559 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 -0.030248 0.042892 -0.001431 0.000494 -0.005031 -0.000492 2 Si 0.269634 -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 -0.016574 -0.016680 -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 5.530725 0.074001 -0.069245 -0.028826 -0.045695 0.414323 14 C 0.074001 5.338081 0.445064 0.396233 0.415641 -0.026733 15 H -0.069245 0.445064 0.547906 -0.031149 -0.031761 -0.005101 16 H -0.028826 0.396233 -0.031149 0.587095 -0.032746 -0.007423 17 H -0.045695 0.415641 -0.031761 -0.032746 0.577114 0.007496 18 H 0.414323 -0.026733 -0.005101 -0.007423 0.007496 0.572023 19 H 0.378705 -0.039347 0.007436 -0.007812 -0.005887 -0.035529 20 H -0.004157 0.001956 0.000072 0.000009 -0.000202 -0.000101 21 H 0.009763 -0.002876 0.000087 -0.000100 0.000592 -0.000048 19 20 21 1 C -0.000860 0.396325 0.374153 2 Si 0.001220 -0.029235 -0.010603 3 C 0.007458 -0.001284 -0.014268 4 C -0.006316 0.014061 0.013504 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 0.378705 -0.004157 0.009763 14 C -0.039347 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 0.579349 0.000100 -0.000056 20 H 0.000100 0.561100 -0.031787 21 H -0.000056 -0.031787 0.578060 Mulliken charges: 1 1 C -0.718379 2 Si 1.661986 3 C -0.681459 4 C -0.181586 5 C -0.131470 6 H 0.099868 7 H 0.111462 8 H 0.104839 9 H 0.099860 10 H 0.131871 11 H 0.114313 12 F -0.530470 13 C -0.449664 14 C -0.496233 15 H 0.139285 16 H 0.116412 17 H 0.121366 18 H 0.123525 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 1.661986 3 C -0.435274 4 C 0.023113 5 C 0.079859 12 F -0.530470 13 C -0.205902 14 C -0.119170 APT charges: 1 1 C -0.293972 2 Si 1.581357 3 C -0.290891 4 C 0.112840 5 C 0.120096 6 H -0.059718 7 H -0.039259 8 H -0.043404 9 H -0.053975 10 H -0.019690 11 H -0.003256 12 F -0.695644 13 C -0.279865 14 C 0.092015 15 H -0.007643 16 H -0.047167 17 H -0.015204 18 H -0.024841 19 H -0.012398 20 H -0.008769 21 H -0.010612 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313352 2 Si 1.581357 3 C -0.313837 4 C 0.015461 5 C 0.021119 12 F -0.695644 13 C -0.317104 14 C 0.022000 Electronic spatial extent (au): = 1312.5218 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= -57.2644 YY= -57.9063 ZZ= -60.6232 XY= 0.3367 XZ= -1.9416 YZ= 1.3282 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3336 YY= 0.6917 ZZ= -2.0252 XY= 0.3367 XZ= -1.9416 YZ= 1.3282 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.9790 YYY= -6.4853 ZZZ= 4.9058 XYY= 2.1199 XXY= -3.2906 XXZ= 4.3994 XZZ= -1.2618 YZZ= 2.0448 YYZ= 3.0767 XYZ= 2.4130 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.1440 YYYY= -363.3410 ZZZZ= -288.5267 XXXY= -7.5304 XXXZ= 4.0275 YYYX= -6.4163 YYYZ= -8.9255 ZZZX= 2.2809 ZZZY= -3.1174 XXYY= -256.1944 XXZZ= -241.8472 YYZZ= -107.0534 XXYZ= -5.0279 YYXZ= 1.6612 ZZXY= 1.3163 N-N= 4.850229250072D+02 E-N=-2.446416349438D+03 KE= 6.240656051667D+02 Exact polarizability: 107.981 0.800 88.401 -0.638 2.837 80.673 Approx polarizability: 132.719 -0.424 124.573 -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 0.000021323 0.000086294 0.000095485 2 14 0.000049201 0.000019822 0.000005847 3 6 0.000155690 -0.000014448 -0.000506826 4 6 0.000502301 -0.000688910 0.003302516 5 6 0.000529992 0.000387984 -0.001510061 6 1 -0.000042564 0.000097428 -0.000054691 7 1 -0.000504913 -0.000491707 0.001585564 8 1 0.000564973 0.001185968 -0.003449175 9 1 -0.001062526 -0.000481877 0.000126810 10 1 -0.000114875 -0.000209386 0.000253749 11 1 -0.000050593 0.000203169 0.000262015 12 9 -0.000000356 -0.000006476 0.000009239 13 6 -0.000042552 0.001900914 0.003366305 14 6 0.000260301 -0.000134946 -0.000411022 15 1 0.000074384 -0.000051623 0.000195025 16 1 -0.000327039 0.000038135 0.000249613 17 1 -0.000034453 0.000153452 -0.000010695 18 1 0.000993323 -0.002811250 0.000027539 19 1 -0.000952007 0.000897597 -0.003435036 20 1 -0.000020099 -0.000077336 -0.000122230 21 1 0.000000490 -0.000002802 0.000020030 ------------------------------------------------------------------- Cartesian Forces: Max 0.003449175 RMS 0.001059897 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 484.9789179704 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-77271/392/Gau-380464.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) = -626.034795531 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 0.50428187D+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= 2.66D-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 0.43508 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 -- 0.75488 0.76449 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 1.68381 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 2.02030 Alpha virt. eigenvalues -- 2.02964 2.07656 2.09311 2.12070 2.14119 Alpha virt. eigenvalues -- 2.16214 2.18207 2.19685 2.21540 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 4.21588 4.23242 4.23817 Alpha virt. eigenvalues -- 4.28115 4.31439 4.39809 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 5.754994 0.239989 0.014373 -0.055622 0.047497 -0.024049 2 Si 0.239989 11.529037 0.297765 -0.062992 -0.043544 0.001670 3 C 0.014373 0.297765 5.730036 0.091904 -0.067240 0.012152 4 C -0.055622 -0.062992 0.091904 5.303332 0.128423 -0.032596 5 C 0.047497 -0.043544 -0.067240 0.128423 5.371086 0.399904 6 H -0.024049 0.001670 0.012152 -0.032596 0.399904 0.608539 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 0.395870 -0.042624 -0.000695 10 H -0.015257 -0.006684 0.400783 -0.056332 0.020299 -0.000149 11 H 0.001038 -0.034149 0.383757 -0.018300 0.013471 -0.000183 12 F 0.049121 0.290536 0.017337 -0.008233 -0.025295 -0.000070 13 C -0.030589 0.268010 -0.077259 0.071002 -0.016817 -0.000999 14 C 0.042977 -0.112706 -0.003774 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 0.049121 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 0.395870 -0.056332 -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 9.253227 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 0.042977 -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 -0.003774 -0.000621 0.000728 -0.002000 -0.010912 4 C 0.071002 0.004068 -0.000459 0.000309 -0.000491 0.001023 5 C -0.016817 -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 0.072887 -0.069331 -0.028774 -0.045815 0.413446 14 C 0.072887 5.339207 0.444972 0.396281 0.415638 -0.026780 15 H -0.069331 0.444972 0.547971 -0.031155 -0.031760 -0.005094 16 H -0.028774 0.396281 -0.031155 0.586917 -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 0.561308 -0.031960 21 H -0.000056 -0.031960 0.577693 Mulliken charges: 1 1 C -0.717928 2 Si 1.661993 3 C -0.679799 4 C -0.187188 5 C -0.127160 6 H 0.099674 7 H 0.111207 8 H 0.105148 9 H 0.100291 10 H 0.131963 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 0.122690 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.474200 2 Si 1.661993 3 C -0.433357 4 C 0.018250 5 C 0.083721 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 0.118412 5 C 0.116415 6 H -0.058405 7 H -0.038163 8 H -0.045702 9 H -0.055659 10 H -0.019879 11 H -0.002758 12 F -0.695714 13 C -0.277076 14 C 0.091276 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 -0.009507 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 0.019846 12 F -0.695714 13 C -0.316816 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= 4.5281 XZZ= -1.2331 YZZ= 2.0780 YYZ= 3.1109 XYZ= 2.3959 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.2810 YYYY= -363.1372 ZZZZ= -288.9160 XXXY= -7.6484 XXXZ= 3.6230 YYYX= -6.5224 YYYZ= -8.9193 ZZZX= 2.1032 ZZZY= -3.1574 XXYY= -256.1561 XXZZ= -242.1006 YYZZ= -107.1091 XXYZ= -5.0287 YYXZ= 1.6001 ZZXY= 1.2924 N-N= 4.849789179704D+02 E-N=-2.446317238423D+03 KE= 6.240519529674D+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 0.525 121.919 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 -0.000588536 -0.001538449 0.001727647 2 14 -0.000019060 0.000064475 0.000026300 3 6 -0.000107027 -0.000019995 0.000274514 4 6 -0.001422720 -0.000107004 -0.001672204 5 6 0.002696511 -0.000549401 -0.003397496 6 1 -0.001389616 0.001839750 -0.000794472 7 1 -0.001290502 -0.001325149 0.004203910 8 1 -0.000326207 -0.000624783 0.001800350 9 1 0.001734662 0.000728992 -0.000144669 10 1 0.000074265 0.000114395 -0.000153721 11 1 0.000019564 -0.000104052 -0.000120008 12 9 -0.000001778 -0.000008770 0.000006559 13 6 -0.000023550 0.000156251 0.000182055 14 6 0.000045897 0.000012064 -0.000024351 15 1 -0.000003361 0.000004879 -0.000013992 16 1 -0.000053160 0.000007452 0.000041343 17 1 0.000008597 -0.000021057 0.000000879 18 1 0.000080628 -0.000216924 -0.000003118 19 1 -0.000052345 0.000050649 -0.000188881 20 1 0.000079419 0.000129821 0.000304538 21 1 0.000538319 0.001406854 -0.002055185 ------------------------------------------------------------------- Cartesian Forces: Max 0.004203910 RMS 0.001060970 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 484.8989521811 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-77271/392/Gau-380464.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) = -626.034796548 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 0.52742114D+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= 2.02D-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 2.21551 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 -- 2.39859 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 4.31091 4.39482 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 5.767199 0.237483 0.013965 -0.051821 0.037050 -0.024341 2 Si 0.237483 11.529525 0.297666 -0.063537 -0.042094 0.001805 3 C 0.013965 0.297666 5.729168 0.093706 -0.066735 0.012166 4 C -0.051821 -0.063537 0.093706 5.298773 0.122331 -0.032629 5 C 0.037050 -0.042094 -0.066735 0.122331 5.395014 0.398393 6 H -0.024341 0.001805 0.012166 -0.032629 0.398393 0.608748 7 H -0.082484 0.018672 -0.009732 -0.050523 0.464415 -0.039973 8 H -0.008425 0.014416 -0.069839 0.453191 -0.054078 -0.008763 9 H 0.018782 0.003545 -0.018719 0.396945 -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 0.267966 -0.077551 0.071049 -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 -0.005038 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 0.013438 -0.035534 -0.012372 7 8 9 10 11 12 1 C -0.082484 -0.008425 0.018782 -0.015232 0.000871 0.049366 2 Si 0.018672 0.014416 0.003545 -0.006496 -0.034279 0.290401 3 C -0.009732 -0.069839 -0.018719 0.400835 0.383637 0.017273 4 C -0.050523 0.453191 0.396945 -0.056232 -0.018202 -0.008146 5 C 0.464415 -0.054078 -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 -0.005038 -0.000517 2 Si 0.267966 -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 0.071049 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 5.538094 0.072691 -0.069323 -0.028770 -0.045765 0.413365 14 C 0.072691 5.339636 0.444950 0.396275 0.415641 -0.026755 15 H -0.069323 0.444950 0.547974 -0.031155 -0.031762 -0.005096 16 H -0.028770 0.396275 -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 0.013438 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 0.578284 Mulliken charges: 1 1 C -0.718417 2 Si 1.663316 3 C -0.681240 4 C -0.180681 5 C -0.135515 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 -0.473445 2 Si 1.663316 3 C -0.434856 4 C 0.024482 5 C 0.077007 12 F -0.530397 13 C -0.207587 14 C -0.118520 APT charges: 1 1 C -0.293594 2 Si 1.581065 3 C -0.290769 4 C 0.112112 5 C 0.124528 6 H -0.060818 7 H -0.041699 8 H -0.044001 9 H -0.053307 10 H -0.019669 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 0.014804 5 C 0.022011 12 F -0.695584 13 C -0.316618 14 C 0.021558 Electronic spatial extent (au): = 1312.8657 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= 0.3583 XZ= -1.9208 YZ= 1.3229 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3395 YY= 0.6969 ZZ= -2.0363 XY= 0.3583 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= -1.2356 YZZ= 2.0374 YYZ= 3.0801 XYZ= 2.4148 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.5777 YYYY= -363.6408 ZZZZ= -289.0398 XXXY= -7.1468 XXXZ= 4.3105 YYYX= -6.2268 YYYZ= -8.9141 ZZZX= 2.4364 ZZZY= -3.1309 XXYY= -256.3253 XXZZ= -242.0950 YYZZ= -107.2026 XXYZ= -5.0859 YYXZ= 1.7410 ZZXY= 1.4243 N-N= 4.848989521811D+02 E-N=-2.446137098612D+03 KE= 6.240273278531D+02 Exact polarizability: 108.102 0.733 88.594 -0.693 2.779 80.995 Approx polarizability: 132.876 -0.491 124.900 -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 0.000572401 0.001502425 -0.001676044 2 14 0.000019893 -0.000065421 -0.000026582 3 6 0.000107223 0.000020877 -0.000276684 4 6 0.001449138 0.000108338 0.001705201 5 6 -0.002611718 0.000565705 0.003234993 6 1 0.001359562 -0.001801806 0.000778197 7 1 0.001236808 0.001267449 -0.004028819 8 1 0.000332589 0.000637072 -0.001833888 9 1 -0.001766124 -0.000743460 0.000146086 10 1 -0.000073937 -0.000115796 0.000152881 11 1 -0.000018579 0.000104104 0.000118288 12 9 0.000001631 0.000008097 -0.000007187 13 6 0.000022795 -0.000155080 -0.000181213 14 6 -0.000045972 -0.000010441 0.000025667 15 1 0.000003055 -0.000004223 0.000014713 16 1 0.000053577 -0.000005497 -0.000040811 17 1 -0.000009070 0.000021843 0.000000422 18 1 -0.000079892 0.000217940 0.000002664 19 1 0.000052702 -0.000049045 0.000188363 20 1 -0.000080328 -0.000130041 -0.000302616 21 1 -0.000525755 -0.001373041 0.002006369 ------------------------------------------------------------------- Cartesian Forces: Max 0.004028819 RMS 0.001033444 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 484.9103388155 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-77271/392/Gau-380464.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) = -626.034796506 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 0.50801916D+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= 5.33D-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 -- 0.30328 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 2.37461 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 3.44012 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 4.23216 4.23811 Alpha virt. eigenvalues -- 4.27525 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 5.770410 0.236902 0.013750 -0.052845 0.040414 -0.023866 2 Si 0.236902 11.529213 0.297943 -0.063684 -0.042185 0.001605 3 C 0.013750 0.297943 5.729656 0.092873 -0.067112 0.012109 4 C -0.052845 -0.063684 0.092873 5.300913 0.126149 -0.032200 5 C 0.040414 -0.042185 -0.067112 0.126149 5.379966 0.399189 6 H -0.023866 0.001605 0.012109 -0.032200 0.399189 0.608326 7 H -0.081762 0.018660 -0.009871 -0.049385 0.464142 -0.040513 8 H -0.008342 0.014321 -0.070078 0.453390 -0.054395 -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 -0.008342 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 -0.070078 -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 -0.054395 -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 -0.028749 -0.045779 0.413330 14 C 0.072759 5.338844 0.444977 0.396289 0.415704 -0.026778 15 H -0.069327 0.444977 0.548006 -0.031161 -0.031764 -0.005095 16 H -0.028749 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 0.009811 -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 0.009811 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 -0.185507 5 C -0.127726 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 -0.495791 15 H 0.139310 16 H 0.116561 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 0.019861 5 C 0.083804 12 F -0.530429 13 C -0.207841 14 C -0.118418 APT charges: 1 1 C -0.290589 2 Si 1.581228 3 C -0.291268 4 C 0.116140 5 C 0.117039 6 H -0.058181 7 H -0.039215 8 H -0.044845 9 H -0.054879 10 H -0.019783 11 H -0.002836 12 F -0.695778 13 C -0.276364 14 C 0.090839 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 -0.012531 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.312676 2 Si 1.581228 3 C -0.313887 4 C 0.016416 5 C 0.019643 12 F -0.695778 13 C -0.316452 14 C 0.021505 Electronic spatial extent (au): = 1312.8029 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= -57.9262 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= 2.0978 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= -1163.0183 YYYY= -363.6921 ZZZZ= -289.0631 XXXY= -7.5739 XXXZ= 3.8749 YYYX= -6.4426 YYYZ= -8.8844 ZZZX= 2.2394 ZZZY= -3.1158 XXYY= -256.1891 XXZZ= -242.0792 YYZZ= -107.1775 XXYZ= -5.0378 YYXZ= 1.6472 ZZXY= 1.3318 N-N= 4.849103388155D+02 E-N=-2.446164161631D+03 KE= 6.240313936745D+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 0.001470236 0.003772649 -0.002445108 2 14 0.000059816 -0.000032666 -0.000071893 3 6 -0.000029483 0.000050992 0.000064282 4 6 -0.000498674 -0.000193967 -0.000091813 5 6 0.001789867 -0.001350787 -0.000758244 6 1 -0.001399438 0.001840831 -0.000716441 7 1 -0.000424379 -0.000484752 0.001449476 8 1 -0.000031598 -0.000039381 0.000127243 9 1 0.000534053 0.000222788 -0.000029875 10 1 0.000005682 0.000006453 -0.000008860 11 1 0.000016029 -0.000041898 -0.000054542 12 9 -0.000002402 0.000001840 0.000003508 13 6 0.000091414 -0.000363898 -0.000187586 14 6 -0.000098008 -0.000075491 0.000017860 15 1 0.000020998 -0.000020967 0.000075158 16 1 0.000119936 -0.000015262 -0.000092331 17 1 -0.000041169 0.000111219 -0.000000241 18 1 -0.000154251 0.000433142 0.000007588 19 1 0.000054684 -0.000054336 0.000197933 20 1 -0.000380625 -0.000969234 -0.001636450 21 1 -0.001102687 -0.002797274 0.004150336 ------------------------------------------------------------------- Cartesian Forces: Max 0.004150336 RMS 0.001035440 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 484.9675355701 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-77271/392/Gau-380464.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) = -626.034795192 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 0.52486896D+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= 5.33D-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 -- -66.10929 -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 2.47347 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 4.23272 4.23786 Alpha virt. eigenvalues -- 4.28294 4.31122 4.39717 4.41624 4.42146 Alpha virt. eigenvalues -- 4.46439 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 5.751596 0.240627 0.014600 -0.054604 0.044156 -0.024515 2 Si 0.240627 11.529308 0.297477 -0.062831 -0.043479 0.001870 3 C 0.014600 0.297477 5.729552 0.092717 -0.066849 0.012208 4 C -0.054604 -0.062831 0.092717 5.301278 0.124548 -0.033023 5 C 0.044156 -0.043479 -0.066849 0.124548 5.386264 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 -0.069971 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 -0.034233 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 0.071034 -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 -0.015647 -0.001315 21 H 0.374657 -0.010320 -0.014293 0.013368 -0.034996 -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 -0.034233 0.290649 3 C -0.009765 -0.069971 -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 0.588103 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 9.253161 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 0.071034 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 0.072818 -0.069326 -0.028794 -0.045802 0.413481 14 C 0.072818 5.339998 0.444945 0.396266 0.415575 -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 0.415575 -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 -0.015647 -0.034996 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 -0.681097 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 -0.451657 14 C -0.496113 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 -0.469508 2 Si 1.660669 3 C -0.434681 4 C 0.022881 5 C 0.076852 12 F -0.530371 13 C -0.207074 14 C -0.118768 APT charges: 1 1 C -0.297746 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 -0.277263 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 -0.316982 14 C 0.021653 Electronic spatial extent (au): = 1312.7034 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= 6.1708 YYY= -6.4057 ZZZ= 4.9657 XYY= 2.1432 XXY= -3.3078 XXZ= 4.4144 XZZ= -1.2231 YZZ= 2.0570 YYZ= 3.0809 XYZ= 2.4140 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.8357 YYYY= -363.0896 ZZZZ= -288.8917 XXXY= -7.2203 XXXZ= 4.0564 YYYX= -6.3054 YYYZ= -8.9479 ZZZX= 2.2994 ZZZY= -3.1719 XXYY= -256.2930 XXZZ= -242.1149 YYZZ= -107.1343 XXYZ= -5.0761 YYXZ= 1.6935 ZZXY= 1.3848 N-N= 4.849675355701D+02 E-N=-2.446290182823D+03 KE= 6.240478895998D+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 -0.001537970 -0.003933709 0.002632586 2 14 -0.000057952 0.000031670 0.000070186 3 6 0.000029675 -0.000050321 -0.000065610 4 6 0.000502256 0.000194864 0.000091925 5 6 -0.001750874 0.001316423 0.000752728 6 1 0.001367488 -0.001800904 0.000700826 7 1 0.000418798 0.000476442 -0.001429537 8 1 0.000032026 0.000039871 -0.000128079 9 1 -0.000537139 -0.000225146 0.000029037 10 1 -0.000005134 -0.000007758 0.000007727 11 1 -0.000014968 0.000042116 0.000053037 12 9 0.000002015 -0.000002234 -0.000004033 13 6 -0.000092647 0.000366538 0.000188436 14 6 0.000097815 0.000077072 -0.000016469 15 1 -0.000021266 0.000021592 -0.000074378 16 1 -0.000119388 0.000017172 0.000092760 17 1 0.000040611 -0.000110366 0.000001515 18 1 0.000155484 -0.000433586 -0.000008020 19 1 -0.000054342 0.000055958 -0.000198380 20 1 0.000385790 0.000985100 0.001665696 21 1 0.001159720 0.002939207 -0.004361951 ------------------------------------------------------------------- Cartesian Forces: Max 0.004361951 RMS 0.001071009 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 485.0028788573 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-77271/392/Gau-380464.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) = -626.034794995 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 0.51585998D+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= 6.22D-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 -1.16473 -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 1.36888 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 5.759834 0.239156 0.014499 -0.053947 0.042808 -0.024209 2 Si 0.239156 11.528892 0.297593 -0.063200 -0.042885 0.001731 3 C 0.014499 0.297593 5.729991 0.092472 -0.066962 0.012175 4 C -0.053947 -0.063200 0.092472 5.301578 0.125099 -0.032650 5 C 0.042808 -0.042885 -0.066962 0.125099 5.383167 0.399172 6 H -0.024209 0.001731 0.012175 -0.032650 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 -0.010464 -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 -0.001548 11 H -0.000246 -0.010805 -0.000669 -0.030087 0.575125 0.000670 12 F -0.000652 -0.000154 -0.000045 -0.001548 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 -0.010464 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 -0.717627 2 Si 1.662152 3 C -0.680735 4 C -0.183736 5 C -0.131599 6 H 0.100074 7 H 0.111632 8 H 0.105085 9 H 0.100194 10 H 0.131949 11 H 0.114448 12 F -0.530417 13 C -0.454851 14 C -0.490760 15 H 0.138658 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 -0.473406 2 Si 1.662152 3 C -0.434338 4 C 0.021543 5 C 0.080108 12 F -0.530417 13 C -0.210451 14 C -0.115191 APT charges: 1 1 C -0.294266 2 Si 1.581289 3 C -0.291137 4 C 0.115262 5 C 0.120500 6 H -0.059667 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 0.020920 12 F -0.695840 13 C -0.315709 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= 2.1965 XXY= -3.1930 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= -7.0484 XXXZ= 3.8880 YYYX= -6.2292 YYYZ= -8.9458 ZZZX= 2.2018 ZZZY= -3.1787 XXYY= -255.9396 XXZZ= -241.9488 YYZZ= -107.0943 XXYZ= -5.0918 YYXZ= 1.6419 ZZXY= 1.4200 N-N= 4.850028788573D+02 E-N=-2.446373673996D+03 KE= 6.240620780548D+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 -0.000044595 -0.000102641 0.000147009 2 14 0.000039402 -0.000012185 -0.000057589 3 6 -0.000029148 -0.000077486 0.000051304 4 6 0.000001048 -0.000012938 0.000037481 5 6 -0.000040382 0.000077837 -0.000056060 6 1 0.000049052 -0.000065850 0.000024237 7 1 -0.000011660 -0.000010273 0.000033676 8 1 0.000006812 0.000013789 -0.000039639 9 1 -0.000010237 -0.000003188 0.000000246 10 1 0.000027994 0.000055041 -0.000077892 11 1 -0.000005886 0.000025231 0.000032532 12 9 0.000000518 0.000000071 0.000017476 13 6 -0.000182197 0.000369042 -0.000184945 14 6 -0.002802101 -0.002658512 -0.000458350 15 1 0.000864649 -0.000781744 0.002961190 16 1 0.003195745 -0.000392402 -0.002465022 17 1 -0.001262507 0.003846092 -0.000024027 18 1 0.000110368 -0.000319509 -0.000018027 19 1 0.000054390 -0.000054872 0.000218674 20 1 -0.000001845 0.000001398 0.000010748 21 1 0.000040582 0.000103099 -0.000153021 ------------------------------------------------------------------- Cartesian Forces: Max 0.003846092 RMS 0.000964269 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 484.8749952540 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-77271/392/Gau-380464.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) = -626.034796370 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 0.51749348D+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= 5.33D-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 0.42065 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 3.58769 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 5.762419 0.238309 0.013833 -0.053478 0.041682 -0.024183 2 Si 0.238309 11.529676 0.297841 -0.063331 -0.042760 0.001745 3 C 0.013833 0.297841 5.729211 0.093133 -0.067003 0.012141 4 C -0.053478 -0.063331 0.093133 5.300593 0.125598 -0.032579 5 C 0.041682 -0.042760 -0.067003 0.125598 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 -0.070010 0.453392 -0.054543 -0.008769 9 H 0.018781 0.003680 -0.018924 0.396461 -0.042652 -0.000698 10 H -0.015259 -0.006584 0.400856 -0.056284 0.020219 -0.000147 11 H 0.000963 -0.034207 0.383669 -0.018242 0.013594 -0.000185 12 F 0.049286 0.290438 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 0.373949 -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 0.290438 3 C -0.009817 -0.070010 -0.018924 0.400856 0.383669 0.017281 4 C -0.049555 0.453392 0.396461 -0.056284 -0.018242 -0.008161 5 C 0.463904 -0.054543 -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 0.604609 -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 0.562992 -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 -0.008450 -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 0.068268 -0.069675 -0.029206 -0.046041 0.413399 14 C 0.068268 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 0.373949 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 -0.008450 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 -0.718707 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 -0.500974 15 H 0.140014 16 H 0.117052 17 H 0.121994 18 H 0.124159 19 H 0.120833 20 H 0.121452 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 -0.044854 9 H -0.054478 10 H -0.019754 11 H -0.002860 12 F -0.695458 13 C -0.278061 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 -0.317744 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= -60.6649 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= 5.7888 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= -1165.0196 YYYY= -363.5532 ZZZZ= -289.0760 XXXY= -7.7481 XXXZ= 4.0457 YYYX= -6.5201 YYYZ= -8.8880 ZZZX= 2.3375 ZZZY= -3.1097 XXYY= -256.5422 XXZZ= -242.2454 YYZZ= -107.2173 XXYZ= -5.0221 YYXZ= 1.6992 ZZXY= 1.2962 N-N= 4.848749952540D+02 E-N=-2.446080703957D+03 KE= 6.240171897962D+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 0.000043982 0.000101128 -0.000146459 2 14 -0.000039109 0.000012166 0.000057972 3 6 0.000029631 0.000077869 -0.000053326 4 6 -0.000000195 0.000012531 -0.000037025 5 6 0.000039327 -0.000078523 0.000056220 6 1 -0.000049434 0.000064482 -0.000023595 7 1 0.000011486 0.000008602 -0.000034266 8 1 -0.000006373 -0.000013433 0.000038679 9 1 0.000010221 0.000002012 -0.000001328 10 1 -0.000027405 -0.000056374 0.000076870 11 1 0.000006843 -0.000025122 -0.000034014 12 9 -0.000000592 -0.000000979 -0.000018022 13 6 0.000182378 -0.000366430 0.000185798 14 6 0.002711578 0.002560519 0.000467791 15 1 -0.000842761 0.000761081 -0.002882091 16 1 -0.003083908 0.000380706 0.002379651 17 1 0.001217379 -0.003712235 0.000024369 18 1 -0.000109033 0.000320047 0.000017677 19 1 -0.000053899 0.000056681 -0.000219311 20 1 0.000001036 -0.000002023 -0.000009220 21 1 -0.000041151 -0.000102705 0.000153630 ------------------------------------------------------------------- Cartesian Forces: Max 0.003712235 RMS 0.000932612 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 484.9812888342 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-77271/392/Gau-380464.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) = -626.034794566 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 0.53036086D+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= 4.44D-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 -- 0.21199 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 0.33457 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 2.02104 Alpha virt. eigenvalues -- 2.02925 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 4.41670 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 -0.053602 0.041733 -0.024188 2 Si 0.238716 11.529598 0.299498 -0.063990 -0.042551 0.001768 3 C 0.014798 0.299498 5.715725 0.098086 -0.068447 0.012136 4 C -0.053602 -0.063990 0.098086 5.298590 0.125682 -0.032730 5 C 0.041733 -0.042551 -0.068447 0.125682 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 -0.054380 -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 0.290354 0.017080 -0.008078 -0.025425 -0.000069 13 C -0.030061 0.267751 -0.076931 0.070776 -0.017032 -0.001000 14 C 0.042927 -0.112590 -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 -0.029285 -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 0.290354 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 -0.054380 -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 0.604519 -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 -0.030061 0.042927 -0.001447 0.000504 -0.005025 -0.000507 2 Si 0.267751 -0.112590 -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 0.072780 -0.069341 -0.028703 -0.045829 0.413355 14 C 0.072780 5.339209 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 -0.039588 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 -0.029285 -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 -0.039588 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 -0.452252 14 C -0.495819 15 H 0.139326 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 -0.207610 14 C -0.118511 APT charges: 1 1 C -0.294254 2 Si 1.581319 3 C -0.294778 4 C 0.117191 5 C 0.120715 6 H -0.059694 7 H -0.040112 8 H -0.044870 9 H -0.055535 10 H -0.017883 11 H -0.001769 12 F -0.695962 13 C -0.276845 14 C 0.091064 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 -0.316746 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= 1.8745 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= -3.2967 XXZ= 4.4554 XZZ= -1.2304 YZZ= 2.0455 YYZ= 3.0923 XYZ= 2.4050 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.7778 YYYY= -362.9799 ZZZZ= -288.8625 XXXY= -7.3062 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= 4.849812888342D+02 E-N=-2.446321153138D+03 KE= 6.240522648405D+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 0.000010850 0.000009190 0.000003020 2 14 -0.000045879 -0.000002953 -0.000097391 3 6 0.001266161 0.004680709 -0.002306419 4 6 -0.001495959 -0.000741154 0.000291276 5 6 -0.000240397 0.000068863 0.000229466 6 1 0.000130063 -0.000171465 0.000075732 7 1 0.000093894 0.000097724 -0.000299398 8 1 0.000005902 0.000054227 -0.000221201 9 1 0.001543645 0.000671726 -0.000067471 10 1 -0.001816480 -0.003219517 0.004392464 11 1 0.000546892 -0.001451400 -0.002031481 12 9 -0.000003787 -0.000009827 0.000028615 13 6 -0.000012092 0.000087452 0.000059627 14 6 -0.000028790 -0.000057959 -0.000012743 15 1 0.000013079 -0.000011003 0.000042548 16 1 0.000042710 -0.000003614 -0.000030139 17 1 -0.000024605 0.000074470 -0.000000058 18 1 0.000033540 -0.000091908 -0.000000364 19 1 -0.000017109 0.000015873 -0.000056499 20 1 -0.000002771 0.000001404 -0.000002031 21 1 0.000001134 -0.000000837 0.000002446 ------------------------------------------------------------------- Cartesian Forces: Max 0.004680709 RMS 0.001086815 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 484.8965840045 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-77271/392/Gau-380464.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) = -626.034796333 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 0.50082169D+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 1.14719 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 5.760843 0.238745 0.013564 -0.053827 0.042752 -0.024204 2 Si 0.238745 11.528963 0.295957 -0.062555 -0.043089 0.001708 3 C 0.013564 0.295957 5.743244 0.087550 -0.065515 0.012181 4 C -0.053827 -0.062555 0.087550 5.303601 0.124986 -0.032500 5 C 0.042752 -0.043089 -0.065515 0.124986 5.382205 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 -0.054712 -0.008767 9 H 0.018685 0.003573 -0.018724 0.396416 -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 0.396416 -0.057040 -0.018390 -0.008300 5 C 0.463834 -0.054712 -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 9.253125 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 5.339632 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 -0.717826 2 Si 1.664720 3 C -0.686396 4 C -0.181282 5 C -0.131985 6 H 0.100069 7 H 0.111662 8 H 0.105117 9 H 0.100298 10 H 0.132668 11 H 0.115080 12 F -0.530494 13 C -0.452057 14 C -0.496095 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 1.664720 3 C -0.438648 4 C 0.024133 5 C 0.079746 12 F -0.530494 13 C -0.207309 14 C -0.118685 APT charges: 1 1 C -0.294092 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 -0.053429 10 H -0.021685 11 H -0.004060 12 F -0.695333 13 C -0.276782 14 C 0.091212 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 -0.316687 14 C 0.021594 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= -1163.0762 YYYY= -363.8010 ZZZZ= -289.0920 XXXY= -7.4909 XXXZ= 4.0464 YYYX= -6.5078 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= 4.848965840045D+02 E-N=-2.446133199580D+03 KE= 6.240270199681D+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 -0.000011506 -0.000010645 -0.000002993 2 14 0.000047177 0.000001872 0.000099012 3 6 -0.001187596 -0.004481373 0.002120437 4 6 0.001523736 0.000749596 -0.000289129 5 6 0.000239630 -0.000069581 -0.000229704 6 1 -0.000130671 0.000170353 -0.000075326 7 1 -0.000094292 -0.000099713 0.000299534 8 1 -0.000005275 -0.000054221 0.000219392 9 1 -0.001569495 -0.000684038 0.000067248 10 1 0.001726013 0.003054039 -0.004167795 11 1 -0.000534466 0.001420302 0.001985582 12 9 0.000003703 0.000009208 -0.000029404 13 6 0.000011200 -0.000086960 -0.000059365 14 6 0.000028648 0.000059609 0.000014141 15 1 -0.000013394 0.000011657 -0.000041822 16 1 -0.000042351 0.000005543 0.000030663 17 1 0.000024130 -0.000073626 0.000001371 18 1 -0.000032934 0.000093337 -0.000000120 19 1 0.000017622 -0.000014350 0.000056256 20 1 0.000001933 -0.000002096 0.000003601 21 1 -0.000001813 0.000001083 -0.000001580 ------------------------------------------------------------------- Cartesian Forces: Max 0.004481373 RMS 0.001040409 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 484.9397751488 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-77271/392/Gau-380464.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) = -626.034795257 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 0.51548992D+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 1.89D-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 -24.64785 -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 2.33669 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 4.21131 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 5.760290 0.238973 0.014391 -0.053989 0.042878 -0.024244 2 Si 0.238973 11.528964 0.297801 -0.063287 -0.043064 0.001758 3 C 0.014391 0.297801 5.729877 0.092533 -0.067184 0.012145 4 C -0.053989 -0.063287 0.092533 5.301112 0.125940 -0.032612 5 C 0.042878 -0.043064 -0.067184 0.125940 5.382187 0.399160 6 H -0.024244 0.001758 0.012145 -0.032612 0.399160 0.608668 7 H -0.081723 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 0.267701 -0.077705 0.071168 -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 -0.081723 -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 0.267701 -0.112654 -0.002790 0.007093 -0.000050 -0.031840 3 C -0.077705 -0.003689 -0.000604 0.000735 -0.002043 -0.011049 4 C 0.071168 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 5.337781 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 0.114448 12 F -0.530385 13 C -0.453324 14 C -0.495512 15 H 0.139353 16 H 0.116574 17 H 0.121290 18 H 0.124056 19 H 0.120856 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 -0.291164 4 C 0.115250 5 C 0.120494 6 H -0.059713 7 H -0.039904 8 H -0.044885 9 H -0.054450 10 H -0.019744 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 -0.313815 4 C 0.015915 5 C 0.020877 12 F -0.695320 13 C -0.316518 14 C 0.021407 Electronic spatial extent (au): = 1312.7521 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= -288.7771 XXXY= -7.2843 XXXZ= 3.9896 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= 4.849397751488D+02 E-N=-2.446229451139D+03 KE= 6.240403185904D+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 -0.000075165 -0.000159267 0.000054899 2 14 0.000054969 -0.000115631 0.000086621 3 6 0.000011218 0.000054566 -0.000037484 4 6 0.000062946 0.000021871 0.000008202 5 6 -0.000063679 0.000136400 -0.000121613 6 1 0.000088836 -0.000114955 0.000042948 7 1 -0.000024836 -0.000022127 0.000076924 8 1 0.000001316 0.000004764 -0.000010869 9 1 -0.000067101 -0.000027450 0.000002157 10 1 -0.000013135 -0.000031794 0.000040961 11 1 0.000006803 -0.000010529 -0.000011841 12 9 -0.000005662 0.000016653 -0.000023696 13 6 0.002449384 -0.005107761 0.003472052 14 6 -0.001034597 0.001094568 -0.000697897 15 1 0.000309715 -0.000262391 0.001116821 16 1 0.000470198 -0.000018664 -0.000399475 17 1 0.000262894 -0.000828977 -0.000005937 18 1 -0.001569308 0.004386340 0.000152682 19 1 -0.000928882 0.000815084 -0.003691113 20 1 0.000026683 0.000063146 0.000098030 21 1 0.000037403 0.000106153 -0.000152369 ------------------------------------------------------------------- Cartesian Forces: Max 0.005107761 RMS 0.001171895 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 484.9380760825 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-77271/392/Gau-380464.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) = -626.034794763 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 0.51786711D+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= 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 -- -66.10930 -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 -- 2.32603 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 0.041605 -0.024149 2 Si 0.238488 11.529556 0.297629 -0.063249 -0.042573 0.001718 3 C 0.013941 0.297629 5.729320 0.093072 -0.066784 0.012171 4 C -0.053432 -0.063249 0.093072 5.301093 0.124730 -0.032618 5 C 0.041605 -0.042573 -0.066784 0.124730 5.384152 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 -0.077086 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 -0.030995 -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 0.588043 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 -0.030995 3 C -0.077086 -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 0.072251 -0.069449 -0.028918 -0.045569 0.413821 14 C 0.072251 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 0.577929 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 0.111631 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 0.121377 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 -0.434169 4 C 0.021405 5 C 0.080557 12 F -0.530417 13 C -0.206471 14 C -0.118895 APT charges: 1 1 C -0.293916 2 Si 1.581367 3 C -0.291210 4 C 0.115278 5 C 0.120431 6 H -0.059511 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 -0.277454 14 C 0.091716 15 H -0.008082 16 H -0.047046 17 H -0.014843 18 H -0.024341 19 H -0.015122 20 H -0.008664 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 1.581367 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): = 1312.7542 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3871 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= 2.1366 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= -1163.6255 YYYY= -363.2136 ZZZZ= -289.1795 XXXY= -7.5077 XXXZ= 3.9426 YYYX= -6.4397 YYYZ= -8.8844 ZZZX= 2.2849 ZZZY= -3.1108 XXYY= -256.1804 XXZZ= -242.1327 YYZZ= -107.1522 XXYZ= -5.0443 YYXZ= 1.6600 ZZXY= 1.3237 N-N= 4.849380760825D+02 E-N=-2.446224846211D+03 KE= 6.240389820952D+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 0.000074847 0.000158001 -0.000054614 2 14 -0.000055355 0.000113917 -0.000086615 3 6 -0.000010815 -0.000054095 0.000035577 4 6 -0.000062045 -0.000022295 -0.000007770 5 6 0.000062703 -0.000137359 0.000121730 6 1 -0.000089243 0.000113742 -0.000042335 7 1 0.000024664 0.000020454 -0.000077454 8 1 -0.000000872 -0.000004421 0.000009937 9 1 0.000067027 0.000026282 -0.000003224 10 1 0.000013718 0.000030505 -0.000042014 11 1 -0.000005746 0.000010741 0.000010444 12 9 0.000005783 -0.000017257 0.000022970 13 6 -0.002482684 0.005297163 -0.003320214 14 6 0.001028664 -0.001101171 0.000686319 15 1 -0.000306755 0.000260170 -0.001103224 16 1 -0.000467344 0.000020510 0.000397764 17 1 -0.000265965 0.000837449 0.000007427 18 1 0.001641048 -0.004594748 -0.000164729 19 1 0.000893887 -0.000788152 0.003553398 20 1 -0.000027445 -0.000063707 -0.000096357 21 1 -0.000038072 -0.000105729 0.000152987 ------------------------------------------------------------------- Cartesian Forces: Max 0.005297163 RMS 0.001185820 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 484.8818177014 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-77271/392/Gau-380464.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) = -626.034795153 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 0.51830779D+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= 5.33D-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 0.70833 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 1.77842 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 2.34864 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 3.36066 Alpha virt. eigenvalues -- 3.40580 3.41907 3.44066 3.44737 3.47452 Alpha virt. eigenvalues -- 3.49567 3.51041 3.52615 3.54729 3.55409 Alpha virt. eigenvalues -- 3.55965 3.58796 3.60625 3.60887 3.63596 Alpha virt. eigenvalues -- 3.65343 3.65809 3.69987 3.72999 3.74046 Alpha virt. eigenvalues -- 3.80105 3.81718 3.85831 3.90880 3.93676 Alpha virt. eigenvalues -- 4.18571 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 -0.053964 0.042119 -0.025103 2 Si 0.238818 11.529655 0.297441 -0.063011 -0.043020 0.001920 3 C 0.014466 0.297441 5.731961 0.091943 -0.066965 0.012344 4 C -0.053964 -0.063011 0.091943 5.303601 0.124566 -0.033502 5 C 0.042119 -0.043020 -0.066965 0.124566 5.385275 0.399845 6 H -0.025103 0.001920 0.012344 -0.033502 0.399845 0.609051 7 H -0.081246 0.018510 -0.009773 -0.049122 0.463071 -0.040138 8 H -0.008111 0.014161 -0.069614 0.452849 -0.054401 -0.008751 9 H 0.019001 0.003847 -0.019581 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 0.383497 -0.018345 0.013677 -0.000187 12 F 0.049325 0.290424 0.017348 -0.008236 -0.025407 -0.000068 13 C -0.030222 0.267683 -0.077578 0.071324 -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 0.374301 -0.010663 -0.014322 0.013491 -0.035875 -0.012360 7 8 9 10 11 12 1 C -0.081246 -0.008111 0.019001 -0.015248 0.000929 0.049325 2 Si 0.018510 0.014161 0.003847 -0.006792 -0.034239 0.290424 3 C -0.009773 -0.069614 -0.019581 0.400978 0.383497 0.017348 4 C -0.049122 0.452849 0.396620 -0.056601 -0.018345 -0.008236 5 C 0.463071 -0.054401 -0.043403 0.020320 0.013677 -0.025407 6 H -0.040138 -0.008751 -0.000703 -0.000145 -0.000187 -0.000068 7 H 0.587507 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 0.605433 -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 0.267683 -0.112607 -0.002853 0.007056 0.000107 -0.031421 3 C -0.077578 -0.003678 -0.000620 0.000729 -0.002003 -0.010909 4 C 0.071324 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 5.339640 0.444955 0.396250 0.415632 -0.026793 15 H -0.069333 0.444955 0.547964 -0.031150 -0.031760 -0.005094 16 H -0.028746 0.396250 -0.031150 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 0.374301 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 -0.681873 4 C -0.183961 5 C -0.131505 6 H 0.100241 7 H 0.111923 8 H 0.105429 9 H 0.100388 10 H 0.132242 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 -0.474183 2 Si 1.663000 3 C -0.434986 4 C 0.021856 5 C 0.080659 12 F -0.530364 13 C -0.207455 14 C -0.118527 APT charges: 1 1 C -0.294226 2 Si 1.581234 3 C -0.291016 4 C 0.117145 5 C 0.122043 6 H -0.061298 7 H -0.039465 8 H -0.044522 9 H -0.056281 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 -0.313721 2 Si 1.581234 3 C -0.314226 4 C 0.016342 5 C 0.021279 12 F -0.695741 13 C -0.316754 14 C 0.021588 Electronic spatial extent (au): = 1313.0196 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3774 Y= 0.5022 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= 6.3646 YYY= -6.4947 ZZZ= 5.0053 XYY= 2.1845 XXY= -3.2974 XXZ= 4.4831 XZZ= -1.2127 YZZ= 2.0577 YYZ= 3.1042 XYZ= 2.4091 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1164.7217 YYYY= -363.7318 ZZZZ= -288.9369 XXXY= -7.2870 XXXZ= 3.7654 YYYX= -6.3039 YYYZ= -8.9263 ZZZX= 2.2093 ZZZY= -3.1397 XXYY= -256.4985 XXZZ= -242.2081 YYZZ= -107.1947 XXYZ= -5.0747 YYXZ= 1.6413 ZZXY= 1.3569 N-N= 4.848818177014D+02 E-N=-2.446095508194D+03 KE= 6.240204560257D+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 0.000322244 0.000785865 -0.000234987 2 14 0.000100957 -0.000023573 0.000024062 3 6 -0.000145256 -0.001146140 0.000116930 4 6 -0.003981214 -0.001914873 0.000934569 5 6 -0.002031229 0.003414415 -0.002237999 6 1 0.002386223 -0.003089648 0.001149536 7 1 -0.000404792 -0.000308333 0.001129344 8 1 0.000063842 0.000255173 -0.000804798 9 1 0.003873381 0.001663914 -0.000187987 10 1 0.000335004 0.000597414 -0.000814335 11 1 -0.000186953 0.000529650 0.000692748 12 9 -0.000008733 0.000003821 -0.000011423 13 6 -0.000012059 0.000002263 -0.000037165 14 6 0.000022184 0.000024903 0.000026433 15 1 -0.000012321 0.000010616 -0.000040796 16 1 -0.000023557 0.000002357 0.000017141 17 1 0.000011187 -0.000034611 0.000000922 18 1 -0.000005235 0.000009099 0.000000636 19 1 0.000010419 -0.000008416 0.000036302 20 1 -0.000123572 -0.000297061 -0.000459919 21 1 -0.000190519 -0.000476837 0.000700784 ------------------------------------------------------------------- Cartesian Forces: Max 0.003981214 RMS 0.001147432 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 484.9960953227 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-77271/392/Gau-380464.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) = -626.034793687 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 0.51484511D+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= 5.33D-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 -10.16592 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 -- 0.09916 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 2.19740 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 2.47441 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 5.760318 0.238645 0.013858 -0.053437 0.042340 -0.023273 2 Si 0.238645 11.528924 0.297993 -0.063522 -0.042621 0.001560 3 C 0.013858 0.297993 5.727251 0.093629 -0.066968 0.011976 4 C -0.053437 -0.063522 0.093629 5.298581 0.126072 -0.031711 5 C 0.042340 -0.042621 -0.066968 0.126072 5.381050 0.398415 6 H -0.023273 0.001560 0.011976 -0.031711 0.398415 0.608247 7 H -0.082264 0.018732 -0.009864 -0.049946 0.464683 -0.040476 8 H -0.008365 0.014455 -0.070442 0.453968 -0.054691 -0.008786 9 H 0.018554 0.003490 -0.018161 0.396163 -0.041822 -0.000695 10 H -0.015242 -0.006390 0.400638 -0.055960 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 -0.029887 0.268295 -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 -0.018161 0.400638 0.383896 0.017262 4 C -0.049946 0.453968 0.396163 -0.055960 -0.018157 -0.008142 5 C 0.464683 -0.054691 -0.041822 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 0.605107 -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 -0.029887 0.043047 -0.001451 0.000501 -0.005019 -0.000484 2 Si 0.268295 -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 -0.069321 -0.028798 -0.045804 0.413374 14 C 0.073099 5.339212 0.444967 0.396307 0.415646 -0.026743 15 H -0.069321 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 -0.679175 4 C -0.183858 5 C -0.131251 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 -0.495965 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 0.020912 5 C 0.080021 12 F -0.530435 13 C -0.207464 14 C -0.118667 APT charges: 1 1 C -0.294131 2 Si 1.581091 3 C -0.291368 4 C 0.113402 5 C 0.118903 6 H -0.057940 7 H -0.040391 8 H -0.045185 9 H -0.052698 10 H -0.019665 11 H -0.002501 12 F -0.695560 13 C -0.276778 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 -0.008411 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 -0.316681 14 C 0.021570 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= 5.8185 YYY= -6.4408 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= -1162.1520 YYYY= -363.0476 ZZZZ= -289.0171 XXXY= -7.5063 XXXZ= 4.1633 YYYX= -6.4433 YYYZ= -8.9075 ZZZX= 2.3291 ZZZY= -3.1488 XXYY= -255.9861 XXZZ= -241.9876 YYZZ= -107.1168 XXYZ= -5.0402 YYXZ= 1.6994 ZZXY= 1.3595 N-N= 4.849960953227D+02 E-N=-2.446358869038D+03 KE= 6.240588388959D+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 -0.000326339 -0.000791759 0.000238333 2 14 -0.000100116 0.000022900 -0.000024218 3 6 0.000145711 0.001156563 -0.000121197 4 6 0.004148303 0.001981977 -0.000930678 5 6 0.002136988 -0.003538657 0.002267561 6 1 -0.002485368 0.003211960 -0.001193153 7 1 0.000397838 0.000304107 -0.001115402 8 1 -0.000064529 -0.000252961 0.000796015 9 1 -0.004036265 -0.001732820 0.000192132 10 1 -0.000337531 -0.000604169 0.000821137 11 1 0.000189247 -0.000533539 -0.000699889 12 9 0.000008500 -0.000004565 0.000010786 13 6 0.000011312 -0.000001541 0.000037660 14 6 -0.000022247 -0.000023264 -0.000025114 15 1 0.000012020 -0.000009959 0.000041525 16 1 0.000023922 -0.000000405 -0.000016588 17 1 -0.000011650 0.000035407 0.000000382 18 1 0.000005803 -0.000007612 -0.000001102 19 1 -0.000009969 0.000009926 -0.000036493 20 1 0.000123051 0.000297863 0.000463767 21 1 0.000191318 0.000480549 -0.000705464 ------------------------------------------------------------------- Cartesian Forces: Max 0.004148303 RMS 0.001187971 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 484.9341556647 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-77271/392/Gau-380464.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) = -626.034794290 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 0.51983523D+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= 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 -- -66.10930 -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 2.43736 2.46537 2.47240 Alpha virt. eigenvalues -- 2.51841 2.56397 2.57193 2.60930 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 3.41849 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 -- 4.18845 4.19658 4.21182 4.23237 4.23811 Alpha virt. eigenvalues -- 4.27840 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 -- 23.96493 23.99425 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 0.014362 -0.053411 0.041436 -0.023436 2 Si 0.238739 11.529469 0.297268 -0.063380 -0.042614 0.001588 3 C 0.014362 0.297268 5.731580 0.092551 -0.067101 0.011944 4 C -0.053411 -0.063380 0.092551 5.302012 0.124991 -0.031662 5 C 0.041436 -0.042614 -0.067101 0.124991 5.383671 0.398333 6 H -0.023436 0.001588 0.011944 -0.031662 0.398333 0.608166 7 H -0.082396 0.018634 -0.009663 -0.050610 0.465199 -0.040372 8 H -0.008486 0.014327 -0.069591 0.452292 -0.053545 -0.008780 9 H 0.019049 0.003796 -0.019390 0.396786 -0.043526 -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 0.373820 -0.010384 -0.014336 0.013274 -0.035049 -0.012379 7 8 9 10 11 12 1 C -0.082396 -0.008486 0.019049 -0.015247 0.000966 0.049154 2 Si 0.018634 0.014327 0.003796 -0.006640 -0.034313 0.290474 3 C -0.009663 -0.069591 -0.019390 0.400810 0.383605 0.017378 4 C -0.050610 0.452292 0.396786 -0.056478 -0.018373 -0.008205 5 C 0.465199 -0.053545 -0.043526 0.020271 0.013561 -0.025329 6 H -0.040372 -0.008780 -0.000688 -0.000145 -0.000185 -0.000071 7 H 0.588370 0.007967 -0.007827 0.000819 -0.000241 -0.000643 8 H 0.007967 0.604322 -0.040245 0.007620 -0.010798 -0.000154 9 H -0.007827 -0.040245 0.605453 -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 5.538071 0.072635 -0.069322 -0.028753 -0.045783 0.413418 14 C 0.072635 5.339528 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 0.586883 -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 0.373820 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 -0.183404 5 C -0.131826 6 H 0.100081 7 H 0.111565 8 H 0.105242 9 H 0.100253 10 H 0.132176 11 H 0.114598 12 F -0.530430 13 C -0.452201 14 C -0.495867 15 H 0.139359 16 H 0.116583 17 H 0.121400 18 H 0.124043 19 H 0.120649 20 H 0.121256 21 H 0.122801 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 -0.434885 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 0.116209 5 C 0.119725 6 H -0.058241 7 H -0.040666 8 H -0.044274 9 H -0.055930 10 H -0.019756 11 H -0.003437 12 F -0.695592 13 C -0.276779 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 -0.316686 14 C 0.021552 Electronic spatial extent (au): = 1312.7777 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= -57.2905 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= 6.1854 YYY= -6.3705 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= -1163.8605 YYYY= -363.2570 ZZZZ= -288.9426 XXXY= -7.7410 XXXZ= 4.0264 YYYX= -6.5971 YYYZ= -8.9617 ZZZX= 2.3585 ZZZY= -3.1959 XXYY= -256.2009 XXZZ= -242.1445 YYZZ= -107.1400 XXYZ= -5.1131 YYXZ= 1.6791 ZZXY= 1.2983 N-N= 4.849341556647D+02 E-N=-2.446216418369D+03 KE= 6.240381623354D+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 -0.000343842 -0.000958252 -0.000307102 2 14 0.000004223 0.000014954 0.000037110 3 6 0.000063066 -0.001150072 -0.000637010 4 6 -0.003463770 -0.002084456 0.002296820 5 6 0.001236804 -0.003389047 0.003461541 6 1 -0.002074593 0.002649966 -0.000978571 7 1 0.000815547 0.000711908 -0.002478919 8 1 0.000283501 0.000694656 -0.002152441 9 1 0.003185856 0.001355314 -0.000143548 10 1 0.000179748 0.000335485 -0.000469388 11 1 -0.000274128 0.000842485 0.001083296 12 9 0.000003399 0.000004254 -0.000008258 13 6 0.000039043 -0.000080126 0.000068170 14 6 -0.000081431 0.000080656 -0.000015736 15 1 0.000014059 -0.000011448 0.000053428 16 1 0.000046398 -0.000001770 -0.000036548 17 1 0.000020531 -0.000064375 0.000001104 18 1 -0.000024353 0.000066413 0.000001126 19 1 -0.000016433 0.000016225 -0.000072406 20 1 0.000220086 0.000580461 0.000871905 21 1 0.000166288 0.000386768 -0.000574572 ------------------------------------------------------------------- Cartesian Forces: Max 0.003463770 RMS 0.001197279 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 484.9437359940 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-77271/392/Gau-380464.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) = -626.034794151 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 0.51324800D+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= 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 -- -66.10930 -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 -0.65213 -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 2.11978 2.14096 Alpha virt. eigenvalues -- 2.16181 2.18078 2.19672 2.21591 2.22817 Alpha virt. eigenvalues -- 2.23698 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 -- 2.51786 2.56431 2.57219 2.60879 2.64464 Alpha virt. eigenvalues -- 2.70415 2.73805 2.75513 2.76772 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 3.44024 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 -- 4.27715 4.31215 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 24.04310 66.89345 Alpha virt. eigenvalues -- 141.47464 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.761609 0.238729 0.013967 -0.053999 0.043041 -0.024950 2 Si 0.238729 11.529097 0.298166 -0.063148 -0.043027 0.001890 3 C 0.013967 0.298166 5.727621 0.093034 -0.066847 0.012376 4 C -0.053999 -0.063148 0.093034 5.300162 0.125662 -0.033564 5 C 0.043041 -0.043027 -0.066847 0.125662 5.382638 0.399950 6 H -0.024950 0.001890 0.012376 -0.033564 0.399950 0.609123 7 H -0.081106 0.018609 -0.009976 -0.048450 0.462535 -0.040243 8 H -0.007992 0.014293 -0.070459 0.454509 -0.055541 -0.008758 9 H 0.018505 0.003539 -0.018361 0.396022 -0.041711 -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 0.014064 -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 -0.081106 -0.007992 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 0.454509 0.396022 -0.056085 -0.018126 -0.008173 5 C 0.462535 -0.055541 -0.041711 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 0.014064 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 1.662540 3 C -0.679380 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 1.662540 3 C -0.433331 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 0.114337 5 C 0.121223 6 H -0.060998 7 H -0.039192 8 H -0.045435 9 H -0.053049 10 H -0.019790 11 H -0.002393 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 -0.009007 21 H -0.010561 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.312992 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 0.021606 Electronic spatial extent (au): = 1312.7293 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= -2.0458 XY= 0.3688 XZ= -1.9569 YZ= 1.3312 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.9969 YYY= -6.5649 ZZZ= 5.0278 XYY= 2.1372 XXY= -3.3584 XXZ= 4.4636 XZZ= -1.2409 YZZ= 2.0359 YYZ= 3.0955 XYZ= 2.3877 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.0100 YYYY= -363.5221 ZZZZ= -289.0128 XXXY= -7.0519 XXXZ= 3.9031 YYYX= -6.1504 YYYZ= -8.8724 ZZZX= 2.1797 ZZZY= -3.0929 XXYY= -256.2830 XXZZ= -242.0518 YYZZ= -107.1717 XXYZ= -5.0021 YYXZ= 1.6619 ZZXY= 1.4182 N-N= 4.849437359940D+02 E-N=-2.446237911790D+03 KE= 6.240411357528D+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 0.000338593 0.000949277 0.000302457 2 14 -0.000003207 -0.000015671 -0.000037263 3 6 -0.000066861 0.001163670 0.000646872 4 6 0.003573335 0.002115577 -0.002248144 5 6 -0.001141345 0.003317750 -0.003501091 6 1 0.002003618 -0.002564850 0.000950472 7 1 -0.000839915 -0.000731135 0.002545451 8 1 -0.000279060 -0.000679544 0.002103763 9 1 -0.003296771 -0.001401879 0.000143659 10 1 -0.000180154 -0.000338207 0.000470589 11 1 0.000278608 -0.000853171 -0.001099033 12 9 -0.000003635 -0.000005014 0.000007608 13 6 -0.000039795 0.000080896 -0.000067628 14 6 0.000081354 -0.000079059 0.000017057 15 1 -0.000014359 0.000012108 -0.000052687 16 1 -0.000046012 0.000003724 0.000037084 17 1 -0.000021000 0.000065208 0.000000203 18 1 0.000024932 -0.000064963 -0.000001598 19 1 0.000016872 -0.000014715 0.000072178 20 1 -0.000219028 -0.000575563 -0.000861874 21 1 -0.000166170 -0.000384439 0.000571924 ------------------------------------------------------------------- Cartesian Forces: Max 0.003573335 RMS 0.001200807 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 484.9351549598 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-77271/392/Gau-380464.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) = -626.034793642 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 0.51790423D+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 -- 1.57116 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 4.31086 4.39682 4.41650 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 5.761246 0.238971 0.014143 -0.053538 0.041804 -0.024143 2 Si 0.238971 11.529127 0.297553 -0.063288 -0.042818 0.001736 3 C 0.014143 0.297553 5.729362 0.093102 -0.067260 0.012112 4 C -0.053538 -0.063288 0.093102 5.300683 0.125570 -0.032542 5 C 0.041804 -0.042818 -0.067260 0.125570 5.383499 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 0.018798 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 -0.031638 -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 0.018798 -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 0.604611 -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 -0.031638 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 5.337356 0.444943 0.396624 0.415347 -0.026962 15 H -0.069079 0.444943 0.547784 -0.030989 -0.031898 -0.005098 16 H -0.029841 0.396624 -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 0.579499 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 -0.718022 2 Si 1.662274 3 C -0.680402 4 C -0.183979 5 C -0.131380 6 H 0.100106 7 H 0.111654 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 -0.495513 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 -0.294242 2 Si 1.581381 3 C -0.291323 4 C 0.115231 5 C 0.120477 6 H -0.059607 7 H -0.039937 8 H -0.044833 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 -0.008746 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 -0.316676 14 C 0.021614 Electronic spatial extent (au): = 1312.8562 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= 5.8623 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= -1164.7053 YYYY= -363.2396 ZZZZ= -289.0347 XXXY= -7.3248 XXXZ= 4.2852 YYYX= -6.2859 YYYZ= -8.9218 ZZZX= 2.3962 ZZZY= -3.1514 XXYY= -256.2326 XXZZ= -242.2122 YYZZ= -107.1383 XXYZ= -5.0243 YYXZ= 1.7198 ZZXY= 1.3767 N-N= 4.849351549598D+02 E-N=-2.446217292484D+03 KE= 6.240382721410D+02 Exact polarizability: 108.227 0.790 88.449 -0.709 2.807 80.918 Approx polarizability: 133.000 -0.412 124.680 -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 0.000016546 0.000039287 0.000245630 2 14 -0.000029188 -0.000048282 0.000016549 3 6 -0.000068426 0.000049290 0.000204862 4 6 -0.000064347 -0.000047117 0.000061989 5 6 -0.000011424 -0.000048081 0.000084915 6 1 -0.000018953 0.000024363 -0.000007792 7 1 0.000025898 0.000022293 -0.000076618 8 1 0.000007720 0.000019265 -0.000059593 9 1 0.000060108 0.000026078 -0.000002369 10 1 0.000035259 0.000062843 -0.000077476 11 1 0.000034656 -0.000105378 -0.000133210 12 9 0.000000054 0.000007496 -0.000002229 13 6 0.000407568 -0.001016653 0.000071907 14 6 0.004539997 -0.004149233 -0.003399636 15 1 0.000332318 -0.000281433 0.000703756 16 1 -0.003650870 0.000325455 0.002794482 17 1 -0.001222511 0.004100982 -0.000106982 18 1 -0.000355800 0.001033598 0.000029714 19 1 -0.000021564 0.000014809 -0.000104465 20 1 -0.000041318 -0.000101761 -0.000145417 21 1 0.000024276 0.000072178 -0.000098019 ------------------------------------------------------------------- Cartesian Forces: Max 0.004539997 RMS 0.001210347 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 484.9427148210 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-77271/392/Gau-380464.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) = -626.034793333 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 0.51541631D+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= 4.44D-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 2.46674 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 4.19749 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 5.729848 0.092497 -0.066702 0.012205 4 C -0.053883 -0.063244 0.092497 5.301495 0.125120 -0.032686 5 C 0.042683 -0.042825 -0.066702 0.125120 5.382819 0.399230 6 H -0.024250 0.001740 0.012205 -0.032686 0.399230 0.608661 7 H -0.081720 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 -0.018302 0.013616 -0.000186 12 F 0.049301 0.290463 0.017327 -0.008192 -0.025371 -0.000069 13 C -0.029995 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 -0.081720 -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 -0.018302 -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 -0.029995 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 0.377867 -0.039607 0.007426 -0.007834 -0.005873 -0.035257 20 H -0.004153 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 0.377867 -0.004153 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 1.663037 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 -0.496283 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 1.663037 3 C -0.434238 4 C 0.021407 5 C 0.080284 12 F -0.530475 13 C -0.207215 14 C -0.118877 APT charges: 1 1 C -0.294106 2 Si 1.580946 3 C -0.291052 4 C 0.115296 5 C 0.120449 6 H -0.059617 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 -0.276898 14 C 0.090594 15 H -0.007804 16 H -0.045056 17 H -0.016184 18 H -0.025938 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 -0.316775 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= -3.3044 XXZ= 4.3817 XZZ= -1.2134 YZZ= 2.0473 YYZ= 3.0888 XYZ= 2.3978 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1162.1718 YYYY= -363.5406 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= 4.849427148210D+02 E-N=-2.446237008192D+03 KE= 6.240410308580D+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 -0.000017104 -0.000040884 -0.000245541 2 14 0.000029065 0.000048260 -0.000016010 3 6 0.000068948 -0.000048729 -0.000206753 4 6 0.000065250 0.000046741 -0.000061528 5 6 0.000010336 0.000047423 -0.000084802 6 1 0.000018632 -0.000025781 0.000008452 7 1 -0.000026089 -0.000023976 0.000076074 8 1 -0.000007281 -0.000018908 0.000058619 9 1 -0.000060146 -0.000027278 0.000001292 10 1 -0.000034646 -0.000064180 0.000076465 11 1 -0.000033656 0.000105311 0.000131529 12 9 0.000000004 -0.000008367 0.000001629 13 6 -0.000408332 0.001030355 -0.000071364 14 6 -0.004674978 0.003996679 0.003530474 15 1 -0.000329161 0.000279819 -0.000699184 16 1 0.003822335 -0.000331932 -0.002921336 17 1 0.001178947 -0.003938539 0.000101753 18 1 0.000360100 -0.001042226 -0.000030058 19 1 0.000022072 -0.000013236 0.000104293 20 1 0.000040588 0.000101323 0.000147194 21 1 -0.000024884 -0.000071875 0.000098804 ------------------------------------------------------------------- Cartesian Forces: Max 0.004674978 RMS 0.001220454 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 484.9158634019 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-77271/392/Gau-380464.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 0.52291749D+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= 5.33D-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 2.27039 2.28552 2.30596 Alpha virt. eigenvalues -- 2.32523 2.33619 2.34802 2.37576 2.38473 Alpha virt. eigenvalues -- 2.39629 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 -- 3.55911 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 4.31049 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 5.761473 0.238897 0.014140 -0.054164 0.042532 -0.024260 2 Si 0.238897 11.529869 0.296291 -0.062788 -0.043205 0.001737 3 C 0.014140 0.296291 5.731014 0.093982 -0.067006 0.012217 4 C -0.054164 -0.062788 0.093982 5.300762 0.125126 -0.032652 5 C 0.042532 -0.043205 -0.067006 0.125126 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 -0.049362 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 -0.030542 0.268169 -0.076824 0.070781 -0.016988 -0.000996 14 C 0.043045 -0.112791 -0.003621 0.004120 -0.016780 -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 -0.000490 -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 -0.029417 -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 -0.049362 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 -0.007834 0.000805 -0.000248 -0.000654 8 H 0.007962 0.604569 -0.040314 0.007612 -0.010814 -0.000155 9 H -0.007834 -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 -0.030542 0.043045 -0.001437 0.000499 -0.005027 -0.000490 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 -0.016780 -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 0.072884 -0.069323 -0.028801 -0.045725 0.413451 14 C 0.072884 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 0.586909 -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 -0.029417 -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 -0.718093 2 Si 1.663539 3 C -0.681445 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 0.131962 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 1.663539 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 0.115139 5 C 0.120156 6 H -0.059738 7 H -0.039827 8 H -0.044960 9 H -0.054335 10 H -0.019172 11 H -0.004867 12 F -0.695843 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 -0.008858 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 -0.695843 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= 6.0517 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= -1163.3039 YYYY= -363.5871 ZZZZ= -289.1419 XXXY= -7.3676 XXXZ= 3.8980 YYYX= -6.3745 YYYZ= -9.0496 ZZZX= 2.2034 ZZZY= -3.2542 XXYY= -256.2630 XXZZ= -242.1264 YYZZ= -107.2052 XXYZ= -5.1085 YYXZ= 1.6374 ZZXY= 1.3544 N-N= 4.849158634019D+02 E-N=-2.446174466677D+03 KE= 6.240319817955D+02 Exact polarizability: 108.057 0.739 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 0.000115328 0.000304282 0.000584407 2 14 0.000101286 0.000025041 -0.000076935 3 6 0.001900246 -0.001793490 -0.006235356 4 6 0.000641992 0.000548066 -0.001011182 5 6 -0.000039146 0.000226054 -0.000246804 6 1 0.000104225 -0.000144201 0.000050539 7 1 -0.000068499 -0.000055089 0.000217327 8 1 -0.000130325 -0.000324604 0.000957346 9 1 -0.000543643 -0.000231516 0.000014953 10 1 -0.000885826 -0.001667162 0.002023133 11 1 -0.001050528 0.003412132 0.004291953 12 9 -0.000011692 -0.000010949 0.000006921 13 6 0.000013103 -0.000069836 -0.000033259 14 6 0.000154226 -0.000209364 0.000043713 15 1 -0.000026062 0.000022271 -0.000099278 16 1 -0.000075277 0.000004180 0.000060316 17 1 -0.000055768 0.000187033 0.000000026 18 1 -0.000033794 0.000084601 0.000000742 19 1 0.000007122 -0.000012739 0.000038710 20 1 -0.000134004 -0.000355709 -0.000516405 21 1 0.000017035 0.000061000 -0.000070867 ------------------------------------------------------------------- Cartesian Forces: Max 0.006235356 RMS 0.001187811 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 484.9620237839 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-77271/392/Gau-380464.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 0.51068958D+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= 4.44D-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 2.33668 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 4.23280 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 24.04483 66.89349 Alpha virt. eigenvalues -- 141.47465 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.760764 0.238590 0.014193 -0.053258 0.041947 -0.024134 2 Si 0.238590 11.528652 0.299159 -0.063741 -0.042444 0.001739 3 C 0.014193 0.299159 5.728137 0.091565 -0.066947 0.012100 4 C -0.053258 -0.063741 0.091565 5.301455 0.125559 -0.032579 5 C 0.041947 -0.042444 -0.066947 0.125559 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 -0.029568 0.267818 -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 0.604668 -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 -0.029568 0.043017 -0.001454 0.000500 -0.005016 -0.000505 2 Si 0.267818 -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 -0.183129 5 C -0.131606 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 -0.451832 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 -0.433646 4 C 0.022030 5 C 0.080098 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 0.120773 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 -0.695455 13 C -0.276993 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 -0.695455 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= -1163.5468 YYYY= -363.1965 ZZZZ= -288.8135 XXXY= -7.4284 XXXZ= 4.0336 YYYX= -6.3764 YYYZ= -8.7863 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= 4.849620237839D+02 E-N=-2.446279892245D+03 KE= 6.240473219148D+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 -0.000116824 -0.000307994 -0.000587067 2 14 -0.000099455 -0.000025964 0.000075882 3 6 -0.001938763 0.002037082 0.006415827 4 6 -0.000638280 -0.000552895 0.001020326 5 6 0.000038900 -0.000226931 0.000246983 6 1 -0.000104850 0.000142829 -0.000050102 7 1 0.000068184 0.000053361 -0.000217531 8 1 0.000132133 0.000327838 -0.000967300 9 1 0.000540622 0.000229042 -0.000016248 10 1 0.000864501 0.001618913 -0.001972814 11 1 0.001110077 -0.003604409 -0.004525899 12 9 0.000011237 0.000010111 -0.000007550 13 6 -0.000013807 0.000070540 0.000033711 14 6 -0.000154337 0.000210698 -0.000042402 15 1 0.000025798 -0.000021618 0.000100103 16 1 0.000075708 -0.000002232 -0.000059821 17 1 0.000055225 -0.000185877 0.000001290 18 1 0.000034309 -0.000083132 -0.000001231 19 1 -0.000006689 0.000014201 -0.000038858 20 1 0.000133973 0.000357199 0.000521016 21 1 -0.000017662 -0.000060761 0.000071687 ------------------------------------------------------------------- Cartesian Forces: Max 0.006415827 RMS 0.001230834 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 484.9651888658 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-77271/392/Gau-380464.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) = -626.034792094 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 0.51791921D+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= 7.11D-15 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 -- -0.71223 -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 2.11993 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 2.73797 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 0.014583 -0.053902 0.042727 -0.024318 2 Si 0.239026 11.529265 0.297532 -0.062680 -0.043263 0.001731 3 C 0.014583 0.297532 5.729865 0.092524 -0.066772 0.012234 4 C -0.053902 -0.062680 0.092524 5.300751 0.125687 -0.032708 5 C 0.042727 -0.043263 -0.066772 0.125687 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 -0.049188 0.463288 -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 -0.042474 -0.000700 10 H -0.015276 -0.006506 0.400631 -0.056146 0.020205 -0.000148 11 H 0.000930 -0.034259 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 -0.036115 -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 -0.034259 0.290321 3 C -0.009877 -0.070189 -0.018862 0.400631 0.383763 0.017340 4 C -0.049188 0.453680 0.396404 -0.056146 -0.018350 -0.008180 5 C 0.463288 -0.054679 -0.042474 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 0.396276 0.415597 -0.026835 15 H -0.069398 0.445006 0.548035 -0.031143 -0.031776 -0.005095 16 H -0.028762 0.396276 -0.031143 0.586898 -0.032755 -0.007437 17 H -0.045751 0.415597 -0.031776 -0.032755 0.577113 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 -0.036115 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 1.661786 3 C -0.680541 4 C -0.184428 5 C -0.130557 6 H 0.100043 7 H 0.111507 8 H 0.105110 9 H 0.100196 10 H 0.131922 11 H 0.114476 12 F -0.530331 13 C -0.452371 14 C -0.495848 15 H 0.139326 16 H 0.116576 17 H 0.121436 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 1.661786 3 C -0.434143 4 C 0.020878 5 C 0.080993 12 F -0.530331 13 C -0.207651 14 C -0.118510 APT charges: 1 1 C -0.295781 2 Si 1.581307 3 C -0.291050 4 C 0.115577 5 C 0.120526 6 H -0.059705 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 0.021002 12 F -0.696040 13 C -0.316696 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= -1.7606 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= -3.2597 XXZ= 4.4664 XZZ= -1.2380 YZZ= 2.0674 YYZ= 3.1236 XYZ= 2.3973 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.4819 YYYY= -363.1984 ZZZZ= -288.8817 XXXY= -7.3667 XXXZ= 3.9090 YYYX= -6.3728 YYYZ= -8.8043 ZZZX= 2.2291 ZZZY= -3.0564 XXYY= -256.2135 XXZZ= -242.0745 YYZZ= -107.1273 XXYZ= -5.0168 YYXZ= 1.6453 ZZXY= 1.3577 N-N= 4.849651888658D+02 E-N=-2.446286080103D+03 KE= 6.240479950089D+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 -0.000873478 -0.002307965 -0.006509567 2 14 -0.000042257 0.000056260 -0.000122099 3 6 0.000169642 -0.000070857 -0.000541558 4 6 0.000233713 0.000198403 -0.000275941 5 6 0.000130090 0.000502148 -0.000976418 6 1 0.000207866 -0.000266156 0.000090425 7 1 -0.000288080 -0.000257724 0.000861662 8 1 -0.000037548 -0.000088016 0.000288674 9 1 -0.000190339 -0.000088293 0.000005706 10 1 -0.000093401 -0.000182555 0.000224238 11 1 -0.000077610 0.000257191 0.000322073 12 9 0.000008726 -0.000006707 0.000033302 13 6 0.000017023 -0.000048788 -0.000004121 14 6 0.000214877 -0.000386238 0.000200983 15 1 -0.000068348 0.000053580 -0.000242088 16 1 -0.000044955 -0.000000386 0.000043528 17 1 -0.000104244 0.000333660 -0.000000771 18 1 -0.000010045 0.000043168 0.000000656 19 1 -0.000002554 -0.000000330 0.000008106 20 1 0.001296826 0.003465894 0.005028710 21 1 -0.000445904 -0.001206293 0.001564503 ------------------------------------------------------------------- Cartesian Forces: Max 0.006509567 RMS 0.001228887 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 484.9126945553 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-77271/392/Gau-380464.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) = -626.034794104 A.U. after 8 cycles NFock= 8 Conv=0.45D-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 0.51531459D+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= 6.22D-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 -0.44091 -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 1.68195 1.69432 1.72971 Alpha virt. eigenvalues -- 1.73776 1.77922 1.80026 1.80493 1.82418 Alpha virt. eigenvalues -- 1.84254 1.86652 1.87313 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 2.14025 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 4.23829 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 5.765053 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 5.729330 0.093074 -0.067190 0.012083 4 C -0.053519 -0.063855 0.093074 5.301436 0.125005 -0.032523 5 C 0.041761 -0.042390 -0.067190 0.125005 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 0.453116 -0.054417 -0.008771 9 H 0.018905 0.003658 -0.018901 0.396425 -0.042768 -0.000698 10 H -0.015210 -0.006675 0.400990 -0.056423 0.020213 -0.000146 11 H 0.000978 -0.034166 0.383628 -0.018148 0.013582 -0.000185 12 F 0.049243 0.290614 0.017268 -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 -0.003834 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 0.400990 0.383628 0.017268 4 C -0.049883 0.453116 0.396425 -0.056423 -0.018148 -0.008197 5 C 0.464438 -0.054417 -0.042768 0.020213 0.013582 -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 0.575090 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 -0.003834 -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 0.072788 -0.069255 -0.028783 -0.045829 0.413372 14 C 0.072788 5.339452 0.444915 0.396281 0.415681 -0.026700 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 -0.026700 -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 0.105083 9 H 0.100228 10 H 0.132003 11 H 0.114423 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 -0.474532 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 0.114954 5 C 0.120385 6 H -0.059517 7 H -0.040028 8 H -0.044753 9 H -0.054611 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 -0.316737 14 C 0.021564 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= 6.1063 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= -1163.3684 YYYY= -363.5846 ZZZZ= -289.0738 XXXY= -7.4288 XXXZ= 4.0226 YYYX= -6.3762 YYYZ= -9.0316 ZZZX= 2.3098 ZZZY= -3.2331 XXYY= -256.2675 XXZZ= -242.1196 YYZZ= -107.1850 XXYZ= -5.0979 YYXZ= 1.6959 ZZXY= 1.3588 N-N= 4.849126945553D+02 E-N=-2.446168280853D+03 KE= 6.240313077224D+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 0.000784594 0.002084777 0.006265349 2 14 0.000043844 -0.000056896 0.000123354 3 6 -0.000169313 0.000073027 0.000540373 4 6 -0.000231796 -0.000199062 0.000276902 5 6 -0.000126500 -0.000499360 0.000970687 6 1 -0.000208857 0.000265634 -0.000089882 7 1 0.000285707 0.000253885 -0.000854950 8 1 0.000038024 0.000088562 -0.000290367 9 1 0.000189900 0.000087228 -0.000006639 10 1 0.000093747 0.000180781 -0.000224702 11 1 0.000078936 -0.000258065 -0.000324766 12 9 -0.000008976 0.000005823 -0.000034087 13 6 -0.000017826 0.000049771 0.000004575 14 6 -0.000214791 0.000386953 -0.000200300 15 1 0.000068178 -0.000053013 0.000243398 16 1 0.000045355 0.000002309 -0.000043017 17 1 0.000103447 -0.000331841 0.000002145 18 1 0.000010543 -0.000041721 -0.000001105 19 1 0.000003060 0.000001831 -0.000008338 20 1 -0.001223222 -0.003274352 -0.004755005 21 1 0.000455946 0.001233729 -0.001593625 ------------------------------------------------------------------- Cartesian Forces: Max 0.006265349 RMS 0.001174316 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 484.9449218657 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-77271/392/Gau-380464.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) = -626.034792275 A.U. after 8 cycles NFock= 8 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 0.51708374D+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= 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 -- -66.10930 -24.64791 -10.17197 -10.17099 -10.16583 Alpha occ. eigenvalues -- -10.16085 -10.15277 -10.15261 -5.27932 -3.64010 Alpha occ. eigenvalues -- -3.63663 -3.63590 -1.16481 -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 2.22941 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 3.20595 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 3.44750 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 5.760872 0.238675 0.014072 -0.053479 0.042462 -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 5.301170 0.125167 -0.032618 5 C 0.042462 -0.042781 -0.067030 0.125167 5.382973 0.399162 6 H -0.024219 0.001747 0.012160 -0.032618 0.399162 0.608641 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 0.074492 -0.068040 -0.029289 -0.046362 0.413221 14 C 0.074492 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 0.413221 -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 1.662474 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 1.662474 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 -0.294201 2 Si 1.581440 3 C -0.291196 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 -0.276760 14 C 0.091068 15 H -0.006464 16 H -0.047330 17 H -0.015795 18 H -0.025935 19 H -0.013891 20 H -0.008565 21 H -0.010537 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.313303 2 Si 1.581440 3 C -0.313926 4 C 0.015935 5 C 0.020948 12 F -0.695989 13 C -0.316585 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= 1.3500 YY= 0.6972 ZZ= -2.0472 XY= 0.3316 XZ= -1.9264 YZ= 1.3320 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1436 YYY= -6.4965 ZZZ= 5.0360 XYY= 2.1071 XXY= -3.3180 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= -363.4817 ZZZZ= -288.9751 XXXY= -7.5777 XXXZ= 4.2930 YYYX= -6.4660 YYYZ= -8.8835 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= 4.849449218657D+02 E-N=-2.446239967401D+03 KE= 6.240415409116D+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 -0.000026915 -0.000077621 -0.000355106 2 14 -0.000036845 0.000029170 -0.000053173 3 6 0.000054368 -0.000041777 -0.000171123 4 6 0.000040690 0.000034768 -0.000056430 5 6 0.000003249 0.000047031 -0.000077465 6 1 0.000022797 -0.000029599 0.000010380 7 1 -0.000023957 -0.000021319 0.000068142 8 1 -0.000006783 -0.000018151 0.000055235 9 1 -0.000032895 -0.000015529 0.000000788 10 1 -0.000028494 -0.000052634 0.000063445 11 1 -0.000026749 0.000089607 0.000110732 12 9 0.000016377 -0.000002521 0.000020458 13 6 -0.000506733 0.000969287 -0.000945338 14 6 -0.001049947 0.003593659 -0.006107094 15 1 0.001623705 -0.001279836 0.005268104 16 1 -0.001388060 0.000224958 0.000931563 17 1 0.000809957 -0.002548580 -0.000087232 18 1 0.000256775 -0.000754210 -0.000032252 19 1 0.000271779 -0.000216423 0.000994529 20 1 0.000059384 0.000163896 0.000236014 21 1 -0.000031704 -0.000094176 0.000125822 ------------------------------------------------------------------- Cartesian Forces: Max 0.006107094 RMS 0.001244157 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 484.9329152685 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-77271/392/Gau-380464.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) = -626.034793616 A.U. after 8 cycles NFock= 8 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 0.51630411D+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= 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 -24.64783 -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 0.73392 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 3.23758 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 -- 3.55911 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 5.761375 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 5.729860 0.092730 -0.066938 0.012156 4 C -0.053947 -0.063210 0.092730 5.301010 0.125525 -0.032611 5 C 0.042030 -0.042860 -0.066938 0.125525 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 -0.056289 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 -0.056289 -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 0.071136 -0.070589 -0.028263 -0.045215 0.413595 14 C 0.071136 5.342753 0.445510 0.396008 0.415185 -0.026896 15 H -0.070589 0.445510 0.548706 -0.031081 -0.031724 -0.005082 16 H -0.028263 0.396008 -0.031081 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 -0.718038 2 Si 1.662840 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 0.121671 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 1.662840 3 C -0.434156 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 -0.294146 2 Si 1.580876 3 C -0.291179 4 C 0.115279 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 -0.276885 14 C 0.091250 15 H -0.008842 16 H -0.046176 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 1.580876 3 C -0.313829 4 C 0.015925 5 C 0.020902 12 F -0.695306 13 C -0.316858 14 C 0.021681 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= -3.2234 XXZ= 4.3646 XZZ= -1.2199 YZZ= 2.0699 YYZ= 3.0718 XYZ= 2.3815 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.7307 YYYY= -363.2969 ZZZZ= -288.9794 XXXY= -7.2186 XXXZ= 3.6318 YYYX= -6.2832 YYYZ= -8.9506 ZZZX= 2.1383 ZZZY= -3.1760 XXYY= -256.1842 XXZZ= -242.0556 YYZZ= -107.1365 XXYZ= -5.1421 YYXZ= 1.5963 ZZXY= 1.3918 N-N= 4.849329152685D+02 E-N=-2.446214308624D+03 KE= 6.240377632951D+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 0.000026192 0.000075730 0.000354921 2 14 0.000037154 -0.000029448 0.000053975 3 6 -0.000053910 0.000042294 0.000169281 4 6 -0.000039833 -0.000035197 0.000056904 5 6 -0.000004327 -0.000047666 0.000077551 6 1 -0.000023141 0.000028187 -0.000009718 7 1 0.000023789 0.000019642 -0.000068703 8 1 0.000007216 0.000018518 -0.000056219 9 1 0.000032863 0.000014356 -0.000001877 10 1 0.000029090 0.000051315 -0.000064503 11 1 0.000027734 -0.000089622 -0.000112357 12 9 -0.000016643 0.000001613 -0.000021258 13 6 0.000509124 -0.000963965 0.000958139 14 6 0.000958860 -0.003595730 0.005845797 15 1 -0.001539479 0.001220774 -0.005001998 16 1 0.001412414 -0.000227686 -0.000943220 17 1 -0.000830545 0.002615725 0.000095296 18 1 -0.000254083 0.000750327 0.000031241 19 1 -0.000273529 0.000220335 -0.001004244 20 1 -0.000060006 -0.000164087 -0.000233859 21 1 0.000031062 0.000094585 -0.000125151 ------------------------------------------------------------------- Cartesian Forces: Max 0.005845797 RMS 0.001205703 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= 40 Difference= 1.3419744518D-04 Max difference between Dipole analytic and numerical normal mode 2nd derivatives: I= 3 ID= 44 Difference= 1.7535149263D-03 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 -- 54.3923 74.9471 115.4236 Red. masses -- 2.7977 2.2920 2.8706 Frc consts -- 0.0049 0.0076 0.0225 IR Inten -- 0.0638 0.6943 0.3993 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 0.12 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 -0.18 0.12 0.11 -0.17 7 1 0.11 -0.07 0.14 -0.19 0.00 -0.14 0.01 0.23 -0.05 8 1 -0.24 -0.05 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 0.11 0.24 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 -0.05 -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 0.23 -0.12 0.31 0.15 -0.10 0.27 -0.23 0.05 0.35 18 1 -0.08 0.01 -0.16 -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 0.18 -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 -0.15 0.02 0.09 0.17 0.13 -0.08 -0.13 4 5 6 A A A Frequencies -- 168.7659 205.0360 254.3780 Red. masses -- 1.5557 2.8854 2.3864 Frc consts -- 0.0261 0.0715 0.0910 IR Inten -- 1.4883 3.1895 5.1354 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 -0.01 0.01 -0.06 2 14 -0.01 0.02 -0.03 -0.01 -0.05 -0.02 -0.01 0.00 0.09 3 6 -0.03 0.01 0.01 -0.02 -0.01 -0.08 0.06 0.03 -0.16 4 6 -0.01 0.02 -0.03 0.07 0.08 -0.08 -0.07 -0.01 0.03 5 6 -0.04 -0.01 0.01 0.05 -0.07 0.10 -0.02 0.06 -0.06 6 1 -0.04 -0.01 0.02 -0.01 -0.05 0.30 0.02 0.05 -0.14 7 1 -0.07 -0.05 -0.01 0.15 -0.26 0.08 -0.05 0.16 -0.03 8 1 0.05 0.04 -0.01 0.21 0.22 -0.01 -0.28 -0.04 -0.01 9 1 -0.01 0.02 -0.09 0.05 0.12 -0.26 -0.03 -0.08 0.22 10 1 -0.04 0.06 0.04 -0.12 -0.05 -0.15 0.07 -0.31 -0.41 11 1 -0.04 -0.03 0.05 0.02 0.04 -0.11 0.23 0.34 -0.36 12 9 0.11 0.02 -0.06 0.05 0.20 0.04 0.16 -0.02 0.03 13 6 0.02 -0.06 0.02 -0.04 -0.10 -0.04 -0.07 -0.03 0.04 14 6 -0.03 -0.02 0.05 -0.15 -0.02 0.06 -0.07 -0.03 0.01 15 1 -0.38 0.31 0.24 -0.03 -0.20 -0.03 -0.07 -0.02 0.01 16 1 0.18 -0.35 0.36 -0.19 0.29 -0.03 -0.07 -0.03 0.01 17 1 0.09 0.01 -0.43 -0.34 -0.07 0.33 -0.08 -0.03 0.00 18 1 0.00 -0.07 0.21 0.02 -0.08 -0.04 -0.08 -0.03 0.05 19 1 0.15 -0.20 -0.05 -0.04 -0.09 -0.04 -0.10 -0.04 0.04 20 1 -0.06 -0.08 0.12 0.11 -0.09 0.05 -0.03 0.17 -0.16 21 1 -0.05 0.09 0.12 -0.04 0.01 0.04 0.05 -0.15 -0.16 7 8 9 A A A Frequencies -- 257.0366 276.5485 315.4768 Red. masses -- 1.6719 1.8862 4.1047 Frc consts -- 0.0651 0.0850 0.2407 IR Inten -- 0.5362 2.5601 7.0366 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.04 0.06 -0.03 0.14 0.01 0.15 0.02 2 14 -0.00 0.02 -0.03 0.01 -0.03 -0.04 0.02 0.15 -0.02 3 6 -0.03 0.03 0.00 0.03 -0.04 -0.05 0.19 0.02 0.07 4 6 -0.06 -0.00 0.00 -0.03 -0.06 0.07 0.14 -0.09 0.04 5 6 -0.07 0.02 -0.02 0.03 0.07 -0.07 0.05 -0.02 -0.00 6 1 -0.04 0.03 -0.07 0.16 0.09 -0.30 -0.04 -0.10 -0.03 7 1 -0.13 0.05 -0.03 -0.16 0.26 -0.08 0.09 -0.02 0.01 8 1 -0.09 -0.02 -0.01 -0.21 -0.17 0.01 0.11 -0.11 0.03 9 1 -0.05 -0.02 0.03 -0.02 -0.07 0.28 0.15 -0.13 0.07 10 1 -0.00 0.06 0.04 0.12 -0.15 -0.09 0.27 0.02 0.10 11 1 -0.07 -0.01 0.03 0.03 0.06 -0.13 0.27 0.02 0.09 12 9 0.06 -0.00 -0.05 -0.06 0.09 0.01 -0.08 -0.12 -0.08 13 6 0.09 -0.09 0.09 0.01 -0.01 -0.05 -0.09 -0.14 -0.05 14 6 0.05 0.01 -0.00 -0.02 -0.00 0.00 -0.21 -0.08 0.04 15 1 0.39 -0.18 -0.16 -0.09 0.01 0.03 -0.21 -0.17 0.02 16 1 -0.13 0.34 -0.29 0.02 -0.01 0.06 -0.17 0.14 0.06 17 1 -0.14 -0.04 0.36 -0.03 -0.00 -0.03 -0.36 -0.12 0.18 18 1 0.11 -0.09 0.34 0.02 -0.00 -0.09 -0.14 -0.16 0.16 19 1 0.19 -0.31 0.02 0.00 0.03 -0.04 -0.02 -0.26 -0.09 20 1 -0.09 -0.08 0.11 -0.01 -0.32 0.36 -0.07 0.13 0.06 21 1 -0.04 0.10 0.11 0.19 0.24 0.37 -0.02 0.21 0.05 10 11 12 A A A Frequencies -- 440.5538 494.8636 591.0896 Red. masses -- 4.4558 2.0399 2.4762 Frc consts -- 0.5095 0.2943 0.5097 IR Inten -- 20.1453 2.1922 3.7169 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -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 0.02 0.20 0.01 0.07 -0.07 0.03 -0.11 -0.12 0.03 4 6 -0.11 0.05 -0.03 0.14 0.05 0.10 -0.01 -0.02 0.00 5 6 -0.17 -0.00 -0.01 -0.12 0.11 0.06 0.01 0.00 -0.02 6 1 -0.08 0.06 -0.03 -0.01 0.08 -0.29 -0.18 -0.09 0.11 7 1 -0.23 0.00 -0.03 -0.33 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 -0.05 -0.10 0.01 0.12 0.05 -0.26 -0.07 0.11 -0.07 10 1 0.04 0.31 0.11 0.09 -0.25 -0.11 -0.20 -0.40 -0.23 11 1 -0.07 0.04 0.10 0.06 0.14 -0.14 0.09 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 0.11 -0.11 -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 0.17 0.21 0.02 0.02 0.01 0.14 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 0.17 -0.08 -0.38 0.04 -0.01 0.00 0.19 -0.03 -0.20 19 1 -0.01 0.06 -0.13 0.06 -0.03 -0.04 0.15 0.03 -0.12 20 1 -0.17 0.06 -0.08 0.06 0.13 -0.15 -0.15 0.01 0.14 21 1 -0.18 -0.12 -0.05 -0.16 -0.18 -0.13 -0.03 0.44 0.12 13 14 15 A A A Frequencies -- 652.3918 698.2976 711.8034 Red. masses -- 1.9233 2.4667 1.8911 Frc consts -- 0.4823 0.7087 0.5645 IR Inten -- 10.4289 66.5622 30.1488 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.11 -0.08 0.03 -0.10 -0.06 -0.04 0.04 -0.08 2 14 0.02 -0.09 -0.04 0.12 0.10 -0.00 0.07 -0.03 -0.05 3 6 0.07 0.06 0.00 -0.13 -0.08 0.05 -0.00 -0.03 -0.02 4 6 0.02 0.02 0.02 -0.06 -0.01 0.03 0.00 0.02 0.02 5 6 -0.04 0.03 -0.00 -0.01 -0.04 -0.01 -0.02 0.03 -0.01 6 1 -0.19 -0.05 0.09 0.12 0.04 -0.08 -0.11 -0.02 0.06 7 1 0.10 -0.04 0.02 -0.05 0.10 0.02 0.09 0.00 0.02 8 1 -0.03 0.01 0.01 0.30 0.07 0.10 0.02 0.04 0.03 9 1 0.07 -0.08 0.05 -0.15 0.17 -0.33 0.01 0.01 -0.01 10 1 0.10 0.11 0.06 -0.14 -0.41 -0.21 0.01 0.01 0.01 11 1 0.01 -0.01 0.05 -0.06 0.24 -0.20 -0.14 -0.06 -0.03 12 9 0.02 0.00 -0.01 -0.02 -0.01 -0.04 0.02 -0.03 0.10 13 6 -0.03 -0.04 0.15 -0.04 -0.01 0.10 -0.10 0.13 -0.00 14 6 -0.02 -0.01 0.01 -0.04 -0.02 0.01 -0.04 -0.00 -0.01 15 1 0.14 0.20 0.01 0.06 0.10 0.00 -0.11 -0.28 -0.05 16 1 -0.12 -0.07 -0.12 -0.10 -0.05 -0.07 -0.05 -0.19 0.01 17 1 -0.09 -0.03 -0.16 -0.08 -0.03 -0.09 0.26 0.08 0.16 18 1 -0.02 -0.02 -0.36 -0.12 -0.03 -0.11 -0.07 0.11 0.56 19 1 -0.28 0.37 0.30 -0.19 0.18 0.19 0.05 -0.40 -0.16 20 1 -0.08 -0.18 0.14 0.05 -0.29 0.06 -0.05 -0.19 0.09 21 1 -0.09 0.43 0.14 -0.01 0.11 0.08 -0.02 0.28 0.10 16 17 18 A A A Frequencies -- 718.5068 782.1968 842.6287 Red. masses -- 2.0752 2.9946 2.9971 Frc consts -- 0.6312 1.0795 1.2538 IR Inten -- 6.3427 84.1370 105.9671 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.12 -0.09 0.03 -0.11 -0.12 -0.08 -0.06 -0.13 2 14 -0.05 -0.03 0.02 -0.11 0.10 -0.06 0.02 0.01 0.17 3 6 0.06 0.16 0.16 0.05 -0.00 -0.09 0.03 -0.07 -0.12 4 6 -0.01 0.03 0.00 0.01 -0.01 0.03 0.05 0.05 0.06 5 6 -0.02 -0.01 -0.03 -0.02 0.01 0.05 0.01 0.03 -0.00 6 1 -0.04 0.04 0.17 0.09 0.03 -0.10 -0.08 -0.04 0.01 7 1 0.14 -0.13 -0.02 -0.02 0.22 0.11 0.15 0.11 0.07 8 1 0.05 -0.04 -0.01 0.11 0.17 0.11 -0.08 0.17 0.09 9 1 0.03 -0.08 -0.05 0.01 -0.04 -0.16 0.06 0.04 0.13 10 1 0.01 -0.22 -0.15 0.19 0.24 0.16 -0.09 0.25 0.10 11 1 0.45 0.49 -0.01 -0.11 -0.23 0.07 -0.35 -0.37 0.03 12 9 -0.02 0.00 -0.04 0.07 -0.07 0.17 -0.04 0.04 -0.16 13 6 0.00 0.02 -0.05 0.04 -0.04 -0.02 0.02 -0.01 -0.05 14 6 0.02 0.02 -0.00 0.02 -0.00 -0.00 0.02 0.01 -0.02 15 1 -0.02 -0.07 -0.01 0.01 0.10 0.02 -0.14 -0.10 0.01 16 1 0.04 -0.01 0.03 0.05 0.13 0.02 0.15 0.11 0.14 17 1 0.09 0.04 0.06 -0.13 -0.05 -0.05 0.00 0.00 0.09 18 1 0.08 0.03 0.11 -0.03 -0.06 -0.18 0.06 -0.00 0.03 19 1 0.11 -0.12 -0.11 0.04 0.13 0.01 -0.10 -0.13 -0.04 20 1 0.04 -0.42 0.11 0.27 -0.55 0.11 -0.12 -0.42 0.14 21 1 0.10 0.15 0.12 0.05 0.19 0.10 0.10 0.24 0.15 19 20 21 A A A Frequencies -- 850.4972 863.3249 930.9226 Red. masses -- 2.9089 2.1829 1.1985 Frc consts -- 1.2397 0.9586 0.6119 IR Inten -- 3.9742 14.6899 1.1574 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.04 0.00 0.15 0.11 -0.02 0.01 -0.01 0.03 2 14 0.02 0.00 0.03 -0.01 -0.04 0.04 -0.01 -0.01 -0.00 3 6 0.11 -0.14 0.02 -0.05 0.14 -0.06 0.03 0.00 -0.02 4 6 -0.15 -0.06 -0.17 -0.06 -0.13 0.03 -0.06 -0.00 0.06 5 6 -0.15 0.18 0.11 -0.04 -0.11 0.05 -0.02 0.03 -0.08 6 1 -0.12 0.30 0.37 0.08 -0.17 -0.37 -0.21 -0.01 0.23 7 1 -0.01 0.01 0.11 -0.18 0.32 0.13 0.32 -0.11 -0.00 8 1 -0.08 -0.03 -0.15 0.27 0.20 0.18 0.32 -0.04 0.10 9 1 -0.09 -0.21 -0.27 -0.06 -0.17 -0.46 -0.12 0.10 -0.28 10 1 0.06 -0.07 0.05 0.11 0.18 0.05 0.45 -0.02 0.14 11 1 0.34 -0.24 0.15 -0.02 0.04 0.03 -0.22 0.02 -0.09 12 9 -0.01 0.01 -0.04 -0.00 0.02 -0.03 0.00 0.01 0.00 13 6 -0.00 0.00 -0.00 -0.01 0.01 -0.01 0.00 0.01 -0.00 14 6 -0.00 0.00 -0.00 0.00 0.02 -0.01 0.01 -0.01 -0.00 15 1 -0.03 -0.03 -0.00 -0.06 -0.11 -0.02 -0.00 0.04 0.01 16 1 0.01 -0.00 0.02 0.03 -0.06 0.04 0.02 0.06 0.01 17 1 0.02 0.01 0.02 0.13 0.06 0.07 -0.08 -0.03 -0.02 18 1 0.02 0.01 0.02 0.14 0.05 0.04 -0.09 -0.03 0.01 19 1 -0.03 -0.03 0.00 -0.06 -0.10 -0.02 0.02 0.01 -0.01 20 1 0.43 -0.07 0.00 0.07 0.08 0.03 -0.25 0.10 0.01 21 1 0.13 0.03 0.00 0.02 0.20 0.01 0.39 -0.18 0.01 22 23 24 A A A Frequencies -- 953.9021 973.2738 980.5911 Red. masses -- 1.6887 1.3847 1.4035 Frc consts -- 0.9053 0.7728 0.7952 IR Inten -- 1.2008 3.0927 5.7104 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 -0.00 -0.01 0.01 2 14 -0.01 -0.01 -0.00 0.00 -0.01 0.03 -0.02 0.03 0.00 3 6 0.07 -0.05 0.02 0.01 -0.00 -0.01 -0.01 -0.01 -0.01 4 6 -0.14 0.05 -0.03 -0.01 -0.00 0.00 0.02 0.00 0.01 5 6 0.15 -0.02 0.02 0.01 -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 0.03 0.09 0.05 0.02 -0.09 -0.04 8 1 0.06 0.17 0.04 -0.02 0.10 0.03 0.03 -0.08 -0.01 9 1 -0.23 0.27 -0.17 0.00 -0.04 -0.04 0.00 0.04 0.03 10 1 0.27 -0.02 0.11 -0.09 0.05 -0.01 0.08 -0.01 0.03 11 1 0.34 -0.10 0.13 0.05 -0.05 0.04 -0.07 0.01 -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 0.06 0.09 -0.02 0.11 0.00 0.05 14 6 -0.01 0.01 -0.01 -0.09 -0.10 0.03 -0.12 -0.01 -0.04 15 1 -0.04 -0.07 -0.01 0.26 0.20 -0.02 -0.14 -0.32 -0.11 16 1 0.01 -0.05 0.02 -0.32 -0.15 -0.27 -0.14 -0.35 -0.03 17 1 0.07 0.03 0.04 -0.16 -0.11 -0.24 0.31 0.11 0.10 18 1 0.11 0.03 -0.03 0.00 0.06 0.08 0.65 0.20 -0.17 19 1 -0.07 -0.02 0.02 0.66 0.20 -0.15 -0.09 0.05 0.11 20 1 -0.37 0.08 0.00 -0.09 -0.02 0.02 0.08 -0.01 -0.01 21 1 -0.30 0.11 0.02 0.05 0.04 0.02 0.04 -0.07 -0.01 25 26 27 A A A Frequencies -- 1023.1064 1026.3274 1053.1387 Red. masses -- 2.6914 2.0555 1.0766 Frc consts -- 1.6599 1.2757 0.7035 IR Inten -- 4.7775 34.1490 10.7961 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 0.03 3 6 0.10 -0.10 0.03 0.03 -0.03 0.03 -0.01 0.02 -0.02 4 6 -0.06 0.19 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 -0.22 -0.16 -0.12 -0.21 -0.12 -0.10 -0.25 -0.24 -0.16 8 1 -0.18 0.32 0.08 -0.07 0.06 -0.00 0.14 -0.34 -0.10 9 1 -0.11 0.33 0.16 -0.06 0.18 0.10 -0.07 0.18 0.04 10 1 0.04 -0.04 0.04 0.11 -0.06 0.04 0.42 -0.05 0.11 11 1 0.08 -0.13 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 -0.11 -0.12 0.00 0.00 0.03 15 1 0.25 0.07 -0.00 -0.40 -0.11 0.01 0.11 0.07 0.01 16 1 -0.15 -0.19 -0.13 0.26 0.32 0.22 -0.06 -0.02 -0.06 17 1 0.25 0.14 -0.02 -0.41 -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 0.07 0.04 0.00 0.16 0.00 -0.01 0.31 -0.08 -0.03 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 -- 1104.5087 1182.6224 1225.4717 Red. masses -- 1.2124 1.6400 1.4918 Frc consts -- 0.8715 1.3514 1.3199 IR Inten -- 46.8690 3.5555 0.3759 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 0.04 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 0.47 -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 0.02 0.02 0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 16 1 -0.01 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 -- 1264.9854 1276.0637 1283.7116 Red. masses -- 1.2442 1.5011 1.3276 Frc consts -- 1.1731 1.4401 1.2890 IR Inten -- 1.4009 4.6313 7.5112 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 0.00 -0.01 0.00 0.01 0.00 -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 -0.00 -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 -0.29 -0.26 -0.15 7 1 -0.03 -0.00 -0.00 -0.03 0.01 0.01 0.03 0.13 0.11 8 1 0.03 -0.06 -0.01 0.04 -0.08 -0.02 0.11 -0.29 -0.11 9 1 -0.04 0.08 0.01 -0.06 0.14 0.03 -0.25 0.53 0.10 10 1 -0.04 0.02 -0.02 -0.08 0.02 -0.03 -0.29 0.02 -0.15 11 1 -0.01 -0.01 0.00 -0.04 -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 -0.01 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 0.04 0.02 0.01 16 1 0.10 -0.14 0.14 0.20 0.22 0.10 -0.04 -0.01 -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 -0.01 -0.00 0.03 19 1 0.54 0.34 0.01 0.50 0.07 -0.10 -0.14 -0.05 0.02 20 1 -0.02 -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 0.00 -0.11 0.09 0.05 34 35 36 A A A Frequencies -- 1287.5438 1345.1161 1350.9173 Red. masses -- 1.1920 1.3713 1.2682 Frc consts -- 1.1643 1.4619 1.3636 IR Inten -- 0.8553 1.5558 1.0738 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 0.09 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 0.01 -0.02 -0.00 0.00 0.00 0.00 -0.00 0.00 18 1 -0.06 -0.02 0.02 -0.04 -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 -- 1417.4171 1449.7795 1452.8450 Red. masses -- 1.1916 1.0824 1.0798 Frc consts -- 1.4105 1.3404 1.3429 IR Inten -- 1.1767 8.3102 3.5734 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 0.01 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 -0.16 40 41 42 A A A Frequencies -- 1455.2514 1497.0291 1504.3449 Red. masses -- 1.0820 1.0817 1.0467 Frc consts -- 1.3500 1.4283 1.3956 IR Inten -- 9.4743 5.2143 5.2870 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 0.09 0.03 0.02 9 1 0.01 -0.01 0.01 0.06 -0.13 0.52 0.01 -0.02 0.09 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 -- 1505.5280 1509.1664 3005.9901 Red. masses -- 1.0917 1.0385 1.0656 Frc consts -- 1.4578 1.3936 5.6731 IR Inten -- 1.8869 5.9198 6.2294 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 0.58 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 0.13 -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 0.14 -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 -- 3006.7166 3013.7670 3018.3742 Red. masses -- 1.0640 1.0636 1.0643 Frc consts -- 5.6672 5.6915 5.7131 IR Inten -- 30.6474 22.4705 24.0852 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 -0.00 -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 -0.02 -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 0.53 -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 3028.0973 3038.8742 Red. masses -- 1.0354 1.0654 1.0992 Frc consts -- 5.5730 5.7556 5.9807 IR Inten -- 40.0461 13.9882 7.4239 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 -- 3053.2463 3058.1345 3075.7252 Red. masses -- 1.0919 1.1011 1.1018 Frc consts -- 5.9973 6.0670 6.1412 IR Inten -- 47.5647 48.4944 32.5334 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 0.61 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 0.13 -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 -- 3081.8230 3084.9420 3088.6948 Red. masses -- 1.0982 1.0948 1.1016 Frc consts -- 6.1452 6.1390 6.1918 IR Inten -- 18.4588 19.0816 28.3661 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 29.97377 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: 134.07390 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 667.102208 1626.925338 1669.631009 X 0.999715 0.021190 -0.011024 Y -0.014117 0.896456 0.442908 Z 0.019268 -0.442626 0.896499 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12984 0.05324 0.05188 Rotational constants (GHZ): 2.70534 1.10930 1.08092 Zero-point vibrational energy 472516.8 (Joules/Mol) 112.93423 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 78.26 107.83 166.07 242.82 295.00 (Kelvin) 365.99 369.82 397.89 453.90 633.86 712.00 850.45 938.65 1004.69 1024.13 1033.77 1125.41 1212.35 1223.68 1242.13 1339.39 1372.45 1400.32 1410.85 1472.02 1476.66 1515.23 1589.14 1701.53 1763.18 1820.03 1835.97 1846.97 1852.49 1935.32 1943.67 2039.35 2085.91 2090.32 2093.78 2153.89 2164.42 2166.12 2171.35 4324.95 4325.99 4336.14 4342.77 4348.75 4356.76 4372.26 4392.94 4399.97 4425.28 4434.06 4438.54 4443.94 Zero-point correction= 0.179972 (Hartree/Particle) Thermal correction to Energy= 0.189934 Thermal correction to Enthalpy= 0.190878 Thermal correction to Gibbs Free Energy= 0.144661 Sum of electronic and zero-point Energies= -625.854885 Sum of electronic and thermal Energies= -625.844924 Sum of electronic and thermal Enthalpies= -625.843980 Sum of electronic and thermal Free Energies= -625.890197 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 119.185 36.811 97.272 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.592 Rotational 0.889 2.981 28.984 Vibrational 117.408 30.849 27.696 Vibration 1 0.596 1.976 4.651 Vibration 2 0.599 1.966 4.019 Vibration 3 0.608 1.937 3.176 Vibration 4 0.625 1.881 2.449 Vibration 5 0.640 1.833 2.087 Vibration 6 0.665 1.755 1.700 Vibration 7 0.667 1.751 1.682 Vibration 8 0.678 1.717 1.555 Vibration 9 0.703 1.644 1.333 Vibration 10 0.800 1.382 0.825 Vibration 11 0.850 1.261 0.671 Vibration 12 0.948 1.051 0.465 Q Log10(Q) Ln(Q) Total Bot 0.288873D-66 -66.539293 -153.212383 Total V=0 0.174612D+17 16.242074 37.398757 Vib (Bot) 0.982429D-80 -80.007699 -184.224534 Vib (Bot) 1 0.379890D+01 0.579658 1.334711 Vib (Bot) 2 0.274993D+01 0.439322 1.011577 Vib (Bot) 3 0.177234D+01 0.248547 0.572301 Vib (Bot) 4 0.119459D+01 0.077220 0.177806 Vib (Bot) 5 0.970595D+00 -0.012962 -0.029846 Vib (Bot) 6 0.765647D+00 -0.115972 -0.267034 Vib (Bot) 7 0.756753D+00 -0.121046 -0.278719 Vib (Bot) 8 0.696478D+00 -0.157093 -0.361719 Vib (Bot) 9 0.597469D+00 -0.223684 -0.515052 Vib (Bot) 10 0.392221D+00 -0.406469 -0.935929 Vib (Bot) 11 0.333628D+00 -0.476737 -1.097728 Vib (Bot) 12 0.254930D+00 -0.593580 -1.366768 Vib (V=0) 0.593838D+03 2.773668 6.386606 Vib (V=0) 1 0.433166D+01 0.636655 1.465951 Vib (V=0) 2 0.329502D+01 0.517858 1.192412 Vib (V=0) 3 0.234152D+01 0.369497 0.850799 Vib (V=0) 4 0.179501D+01 0.254067 0.585011 Vib (V=0) 5 0.159181D+01 0.201892 0.464874 Vib (V=0) 6 0.141445D+01 0.150587 0.346739 Vib (V=0) 7 0.140701D+01 0.148299 0.341470 Vib (V=0) 8 0.135737D+01 0.132698 0.305548 Vib (V=0) 9 0.127908D+01 0.106899 0.246143 Vib (V=0) 10 0.113548D+01 0.055180 0.127057 Vib (V=0) 11 0.110109D+01 0.041822 0.096300 Vib (V=0) 12 0.106124D+01 0.025813 0.059437 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.610197D+08 7.785470 17.926708 Rotational 0.481877D+06 5.682936 13.085443 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000462 -0.000000353 0.000000408 2 14 -0.000000074 0.000000213 0.000000388 3 6 0.000000029 0.000000945 -0.000000046 4 6 -0.000000318 -0.000000159 0.000000382 5 6 0.000000589 -0.000000256 -0.000000019 6 1 0.000000366 -0.000000490 0.000000526 7 1 0.000000537 0.000000114 0.000000702 8 1 -0.000000118 0.000000543 -0.000000028 9 1 0.000000449 0.000000407 0.000000514 10 1 0.000000232 0.000000471 0.000000727 11 1 -0.000000222 0.000000836 0.000000215 12 9 0.000000266 0.000000065 0.000000373 13 6 0.000000017 -0.000000263 -0.000000470 14 6 -0.000000540 -0.000000448 -0.000000743 15 1 -0.000000131 -0.000000325 -0.000000378 16 1 -0.000000699 -0.000000039 -0.000000773 17 1 -0.000000178 -0.000000613 -0.000000479 18 1 -0.000000518 0.000000446 -0.000000486 19 1 -0.000000506 0.000000279 -0.000000545 20 1 0.000000252 -0.000000901 0.000000017 21 1 0.000000104 -0.000000473 -0.000000286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000945 RMS 0.000000443 ********************************************************************** Second-order Perturbative Anharmonic Analysis ********************************************************************** ================================================== Reference System ================================================== NOTE: The system is set in Eckart orientation for the anharmonic treatment. Atom X Y Z ---------------------------------------------------------------- C -0.6896476727006 -1.1741330839078 -0.8122084121444 Si 0.2516530162534 0.2458715706081 -0.0041196813489 C -1.2109611584886 0.9491441450335 0.9587700627750 C -2.3127308012691 -0.1287623575007 0.7942803315948 C -2.1725076838159 -0.7837412791617 -0.5948437196063 H -2.8413203298066 -1.6428948183291 -0.6950321534632 H -2.4718808271443 -0.0616500234390 -1.3621792007502 H -2.1845369536603 -0.8990252199554 1.5631313765717 H -3.3135957337024 0.2877404184566 0.9355149184817 H -1.5212038106026 1.8872184126721 0.4868798656488 H -1.0041543040724 1.1748555329951 2.0066391782569 F 0.7288388080390 1.3135605454928 -1.1396637259664 C 1.7814358929310 -0.2034938843748 0.9809484411119 C 2.9081849178000 -0.8548303420132 0.1610024155047 H 3.2497829522704 -0.1930624916278 -0.6375864035396 H 3.7723268474686 -1.0897389344123 0.7874363572321 H 2.5791057453559 -1.7875972330060 -0.3041460315916 H 2.1503913510613 0.7072701974108 1.4658585419270 H 1.4717076320933 -0.8693906824507 1.7952143348717 H -0.4463487968198 -1.3322773076912 -1.8643021732876 H -0.4672829572240 -2.1105024176557 -0.2879796992903 ---------------------------------------------------------------- ================================================== Analysis of the Rotor Symmetry ================================================== Framework Group : C1 Rotor Type : Asymmetric Top Asymm. param. : Kappa = -0.965066 Inertia moments : X= 667.10221 , Y= 1626.92534 , Z= 1669.63101 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= 52,j= 18,k= 54 - Fjik = -1.36316861 cm^-1 while Fijk is NULL WARNING: Unreliable CUBIC force constant i= 28,j= 22,k= 34 - Fjik is NULL while Fijk = 0.26796389 cm^-1 WARNING: Unreliable QUARTIC force constant i= 27,j= 27,k= 47,l= 47 - Fjjii = 0.24751391 while Fiijj is NULL WARNING: Unreliable CUBIC force constant i= 27,j= 31,k= 31 - Fjik = 0.28778139 cm^-1 while Fijk is NULL WARNING: Unreliable CUBIC force constant i= 24,j= 23,k= 51 - Fjik is NULL while Fijk = 0.50976798 cm^-1 WARNING: Unreliable CUBIC force constant i= 22,j= 28,k= 34 - Fjik = 0.26680428 cm^-1 while MEAN(Fijk,Fjik) is NULL WARNING: Unreliable QUARTIC force constant i= 21,j= 21,k= 28,l= 28 - Fjjii = 0.09648204 while Fiijj is NULL WARNING: Unreliable QUARTIC force constant i= 21,j= 21,k= 23,l= 23 - Fjjii = 0.06318957 while Fiijj is NULL WARNING: Unreliable QUARTIC force constant i= 21,j= 21,k= 22,l= 22 - Fjjii = 0.07266039 while Fiijj is NULL WARNING: Unreliable CUBIC force constant i= 21,j= 9,k= 37 - Fjik = -0.17025523 cm^-1 while Fijk is NULL WARNING: Unreliable QUARTIC force constant i= 19,j= 19,k= 21,l= 21 - Fjjii is NULL while Fiijj = 0.11049018 cm^-1 WARNING: Unreliable CUBIC force constant i= 18,j= 52,k= 54 - Fjik = -1.36090953 cm^-1 while MEAN(Fijk,Fjik) is NULL WARNING: Unreliable QUARTIC force constant i= 18,j= 18,k= 23,l= 23 - Fjjii is NULL while Fiijj = 0.09360129 cm^-1 WARNING: Unreliable QUARTIC force constant i= 17,j= 17,k= 27,l= 27 - Fjjii = 0.06438031 while Fiijj is NULL WARNING: Unreliable QUARTIC force constant i= 17,j= 17,k= 18,l= 18 - Fjjii is NULL while Fiijj = -0.12438227 cm^-1 WARNING: Unreliable CUBIC force constant i= 17,j= 16,k= 35 - Fjik is NULL while Fijk = 0.23079533 cm^-1 WARNING: Unreliable QUARTIC force constant i= 16,j= 16,k= 52,l= 52 - Fjjii = 0.68631012 while Fiijj is NULL WARNING: Unreliable QUARTIC force constant i= 16,j= 16,k= 39,l= 39 - Fjjii = 0.17111667 while Fiijj is NULL WARNING: Unreliable QUARTIC force constant i= 16,j= 16,k= 30,l= 30 - Fjjii = 0.17677488 while Fiijj is NULL WARNING: Unreliable QUARTIC force constant i= 16,j= 16,k= 29,l= 29 - Fjjii = 0.10740729 while Fiijj is NULL WARNING: Unreliable CUBIC force constant i= 16,j= 25,k= 25 - Fjik = 0.21917450 cm^-1 while Fijk is NULL WARNING: Unreliable QUARTIC force constant i= 16,j= 16,k= 24,l= 24 - Fjjii = 0.13872724 while Fiijj is NULL WARNING: Unreliable QUARTIC force constant i= 16,j= 16,k= 19,l= 19 - Fjjii is NULL while Fiijj = -0.14135437 cm^-1 WARNING: Unreliable CUBIC force constant i= 16,j= 17,k= 35 - Fjik = 0.22993872 cm^-1 while MEAN(Fijk,Fjik) is NULL WARNING: Unreliable CUBIC force constant i= 15,j= 27,k= 51 - Fjik is NULL while MEAN(Fijk,Fjik) = 0.48600455 cm^-1 WARNING: Unreliable QUARTIC force constant i= 15,j= 15,k= 18,l= 18 - Fjjii = 0.14054941 while Fiijj is NULL WARNING: Unreliable QUARTIC force constant i= 14,j= 14,k= 52,l= 52 - Fjjii is NULL while Fiijj = -0.49059026 cm^-1 WARNING: Unreliable QUARTIC force constant i= 14,j= 14,k= 47,l= 47 - Fjjii = 0.25305458 while Fiijj is NULL WARNING: Unreliable QUARTIC force constant i= 14,j= 14,k= 30,l= 30 - Fjjii = 0.12480760 while Fiijj is NULL WARNING: Unreliable QUARTIC force constant i= 14,j= 14,k= 29,l= 29 - Fjjii = 0.07045137 while Fiijj is NULL WARNING: Unreliable QUARTIC force constant i= 14,j= 14,k= 28,l= 28 - Fjjii = 0.12206275 while Fiijj is NULL WARNING: Unreliable QUARTIC force constant i= 14,j= 14,k= 25,l= 25 - Fjjii = 0.16494318 while Fiijj is NULL WARNING: Unreliable QUARTIC force constant i= 14,j= 14,k= 24,l= 24 - Fjjii = 0.07117861 while Fiijj is NULL WARNING: Unreliable QUARTIC force constant i= 14,j= 14,k= 23,l= 23 - Fjjii = 0.06779512 while Fiijj is NULL WARNING: Unreliable QUARTIC force constant i= 14,j= 14,k= 22,l= 22 - Fjjii = 0.06988240 while Fiijj is NULL WARNING: Unreliable QUARTIC force constant i= 14,j= 14,k= 17,l= 17 - Fjjii = 0.07334558 while Fiijj is NULL WARNING: Unreliable CUBIC force constant i= 11,j= 2,k= 26 - Fjik = 0.09876995 cm^-1 while Fijk is NULL WARNING: Unreliable QUARTIC force constant i= 9,j= 9,k= 22,l= 22 - Fjjii is NULL while Fiijj = -0.03613314 cm^-1 WARNING: Unreliable CUBIC force constant i= 8,j= 8,k= 28 - Fjik and Fijk differ by 14.7% WARNING: Unreliable CUBIC force constant i= 6,j= 28,k= 34 - Fjik is NULL while MEAN(Fijk,Fjik) = 0.17978338 cm^-1 WARNING: Unreliable CUBIC force constant i= 6,j= 10,k= 56 - Fjik is NULL while MEAN(Fijk,Fjik) = 0.41042712 cm^-1 WARNING: Unreliable CUBIC force constant i= 5,j= 5,k= 57 - Fjik = 0.47672222 cm^-1 while Fijk is NULL WARNING: Unreliable CUBIC force constant i= 4,j= 2,k= 31 - Fjik is NULL while Fijk = 0.10811426 cm^-1 WARNING: Unreliable CUBIC force constant i= 2,j= 11,k= 26 - Fjik = 0.09880698 cm^-1 while MEAN(Fijk,Fjik) is NULL WARNING: Unreliable CUBIC force constant i= 1,j= 15,k= 18 - Fjik = 0.13168075 cm^-1 while MEAN(Fijk,Fjik) is NULL Data for Electric Dipole ------------------------ Property available. ================================================== 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 -0.154568D-02 0.000000D+00 3 -0.105353D-02 0.000000D+00 0.000000D+00 4 -0.343493D-01 0.191679D-02 0.000000D+00 0.000000D+00 5 0.000000D+00 -0.884435D-02 -0.762937D-02 0.000000D+00 0.000000D+00 6 0.000000D+00 0.755417D-02 -0.105351D-01 0.000000D+00 -0.377977D-02 7 0.000000D+00 -0.157569D-02 0.000000D+00 0.000000D+00 0.000000D+00 8 0.000000D+00 0.172725D-02 0.286835D-01 -0.104034D-02 0.752072D-02 9 -0.199163D-01 0.000000D+00 0.000000D+00 -0.675614D-02 0.000000D+00 10 0.000000D+00 0.228352D-01 -0.301503D-02 0.000000D+00 0.132464D-01 11 0.000000D+00 -0.122035D-01 0.000000D+00 0.000000D+00 0.121540D-01 12 -0.140453D-02 0.107735D-02 -0.374463D-02 0.256603D-02 0.000000D+00 13 0.117296D-02 0.380145D-02 -0.434866D-02 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-0.171983D-01 0.686007D-02 -0.262466D-01 50 -0.128563D-01 -0.748962D-02 0.112567D-01 0.646792D-01 0.000000D+00 51 0.102638D+00 -0.167656D-01 -0.794240D-02 0.273150D-01 0.903599D-02 52 0.549819D-02 -0.306256D-01 0.629428D-02 -0.472341D-01 -0.424908D-01 53 0.494757D-01 0.132150D-01 0.198147D-01 -0.115458D+00 -0.245881D-01 54 -0.149839D+00 -0.850041D-02 0.424769D-02 -0.651926D-01 -0.418330D-01 55 0.269734D-01 0.225908D-01 -0.647655D-02 0.106685D+00 0.152179D-01 56 -0.703656D-01 -0.251648D-02 -0.185468D-02 0.107713D-01 -0.525539D-02 57 -0.350906D-01 0.437882D-01 0.000000D+00 -0.143543D-01 -0.153222D-01 26 27 28 29 30 26 0.000000D+00 27 -0.290058D+00 0.000000D+00 28 0.217484D-02 0.111074D-01 0.000000D+00 29 0.473929D-02 0.310956D-02 0.198942D+00 0.000000D+00 30 -0.711670D-02 0.179994D-01 -0.100440D-01 -0.573014D-01 0.000000D+00 31 -0.464534D-01 -0.328973D-01 0.194895D+00 0.785557D-02 0.499517D-01 32 -0.702283D-01 0.983030D-01 0.324818D-01 0.125622D+00 0.167013D-01 33 -0.210890D-01 0.820260D-01 -0.395391D-02 -0.188541D+00 -0.504713D-02 34 -0.810449D-01 -0.170295D+00 0.113931D-01 0.161605D-01 0.230485D-01 35 0.140930D+00 -0.920334D-01 -0.174380D-01 0.131899D-02 -0.541144D-01 36 -0.145198D-01 0.877803D-02 -0.240033D+00 -0.340942D-02 -0.862123D-01 37 0.197648D-01 0.546243D-02 -0.138622D-01 0.840822D-01 -0.114236D-01 38 -0.238625D-01 -0.846052D-02 -0.614150D-01 -0.129727D-01 0.114497D+00 39 -0.345480D-01 -0.928605D-02 0.313130D-01 0.114016D-01 0.143638D-01 40 -0.253821D-01 -0.386929D-02 0.167320D+00 -0.252149D-02 0.198757D+00 41 0.121663D+00 0.270945D-01 0.143967D+00 0.810353D-02 0.129388D+00 42 0.513454D-01 0.433106D-01 0.504881D-01 -0.191748D+00 0.148631D-01 43 0.269523D+00 0.790759D-01 -0.989766D-01 -0.872761D-01 -0.942205D-01 44 0.105216D+00 0.741429D-01 -0.296087D-01 0.182427D+00 -0.131925D+00 45 -0.203901D+00 -0.602576D-01 -0.909285D-01 -0.993301D-01 -0.189611D+00 46 0.445122D-01 0.469768D-01 -0.425608D-01 0.290309D+00 0.293810D-02 47 0.317929D-01 0.109627D-01 0.204661D+00 0.325729D-02 0.998122D-01 48 0.196105D-01 0.113820D+00 0.189087D-01 -0.129917D+00 0.142968D-01 49 0.530828D-02 0.699712D-01 -0.764651D-02 0.257249D-01 0.142560D-01 50 0.794975D-02 -0.105521D-01 -0.856551D-01 0.515184D-01 -0.219304D-01 51 -0.851498D-01 0.343769D-02 -0.413870D-01 0.328923D-01 -0.284677D-01 52 -0.206519D-01 -0.660822D-02 -0.149061D+00 -0.617494D-01 -0.997939D-01 53 -0.794689D-01 -0.896681D-01 0.981827D-02 -0.153280D+00 -0.131607D-01 54 0.150128D+00 0.523729D-01 -0.457232D-01 -0.355627D-01 -0.225062D-01 55 -0.143836D-01 -0.821348D-01 -0.327515D-01 0.950862D-01 -0.101298D-01 56 0.535767D-01 0.116377D-01 0.464163D-02 0.101140D-01 0.620582D-01 57 0.461976D-02 0.202179D-01 -0.110080D-01 -0.865012D-02 -0.221543D-01 31 32 33 34 35 31 0.000000D+00 32 0.811931D-01 0.000000D+00 33 -0.219449D-01 -0.294997D-01 0.000000D+00 34 0.231533D-02 -0.131514D+00 0.266339D-02 0.000000D+00 35 -0.293776D-01 0.150126D-01 -0.301365D-01 -0.181540D+00 0.000000D+00 36 -0.120666D-01 0.140973D+00 -0.254668D+00 0.225210D-01 0.171386D-01 37 0.159922D+00 0.484468D-01 0.000000D+00 -0.574063D-01 0.689726D-01 38 0.131260D-01 -0.108463D+00 0.176471D+00 0.415997D-01 -0.331190D-01 39 -0.784822D-02 0.170435D-01 -0.333348D-01 0.227326D-01 -0.108710D-01 40 0.168733D-02 0.199303D-01 -0.755730D-01 0.204746D-01 -0.304507D-01 41 0.791282D-01 0.155713D+00 0.627480D-02 0.172261D-02 -0.884506D-02 42 -0.289618D+00 0.208727D-01 -0.446371D-01 -0.305550D-02 -0.547095D-02 43 -0.726305D-01 0.208930D+00 0.123330D+00 -0.151576D-01 -0.999336D-02 44 0.755551D-01 0.141189D+00 -0.129997D+00 -0.997633D-01 0.118997D+00 45 -0.226573D-01 -0.749832D-01 -0.197468D+00 0.214099D-01 -0.115230D+00 46 0.153984D+00 0.301146D-01 0.899281D-01 -0.794973D-02 -0.327986D-01 47 0.000000D+00 -0.152859D+00 0.328640D+00 -0.441087D-02 0.309883D-01 48 -0.130593D+00 0.199977D-01 0.694190D-01 -0.508835D-01 0.181144D-01 49 0.415623D-01 -0.343430D-01 0.117253D+00 -0.139644D+00 -0.807704D-01 50 -0.277986D+00 -0.100659D+00 0.476686D-01 0.305035D-01 -0.884914D-01 51 -0.848038D-01 0.229305D-01 0.404084D-01 0.268317D+00 0.385780D+00 52 0.138510D+00 -0.679641D-01 0.158172D+00 -0.627797D-01 0.256871D-01 53 0.196113D-01 0.168420D-01 0.329060D-01 0.434008D-01 0.173617D+00 54 0.389471D-01 -0.269801D+00 -0.597402D-01 0.203185D-01 -0.138388D-01 55 0.186252D-01 -0.110589D-01 0.118774D+00 -0.524313D-01 0.232639D-01 56 0.227825D-01 -0.120104D+00 -0.307094D+00 0.255889D+00 0.288619D+00 57 0.221187D-01 -0.279037D+00 0.158480D+00 0.209731D+00 0.256606D+00 36 37 38 39 40 36 0.000000D+00 37 -0.849196D-01 0.000000D+00 38 -0.554061D-02 0.298811D+00 0.000000D+00 39 0.661071D-01 -0.310729D-02 0.278785D+00 0.000000D+00 40 -0.148443D-01 0.220057D+00 -0.658059D-01 0.158569D+00 0.000000D+00 41 0.578197D-01 0.198370D+00 0.191444D+00 0.483030D-01 0.203278D-02 42 -0.212801D+00 0.316238D-01 -0.244884D+00 0.688326D-01 0.321366D-01 43 0.454004D-01 -0.121744D+00 0.111547D+00 -0.108758D-01 0.682519D-01 44 -0.386772D-02 -0.329314D-01 -0.816593D-01 0.124596D+00 -0.103653D+00 45 0.232918D-01 -0.150946D+00 0.689021D-01 0.127072D+00 -0.668077D-01 46 -0.242158D+00 -0.408223D-01 -0.250451D+00 -0.126364D-01 0.137234D+00 47 -0.587353D-02 0.857779D-01 0.305097D-02 0.355861D-01 -0.101266D-01 48 0.168929D+00 0.446243D-01 0.180656D-01 -0.126676D+00 -0.179765D+00 49 -0.521293D-01 0.320726D-01 -0.740171D-01 -0.267067D+00 -0.456605D-01 50 -0.428716D+00 -0.841258D-01 -0.157696D+00 -0.121557D+00 0.632617D-01 51 -0.113947D+00 -0.657643D-01 -0.540347D-01 -0.123263D-01 0.888570D-02 52 0.262959D+00 -0.120867D+00 0.147934D+00 -0.174394D+00 0.155860D+00 53 0.201633D+00 0.197738D-01 0.205396D-01 -0.970217D-01 -0.383007D-01 54 0.353156D-01 -0.117319D-01 -0.488138D-01 -0.748279D-01 -0.161097D+00 55 -0.205930D-01 -0.457940D-02 0.180174D-01 -0.225133D+00 -0.525420D-01 56 -0.944188D-02 0.438335D-01 0.437643D-01 0.120914D+00 0.655973D-01 57 0.100498D-01 -0.186274D-01 -0.713387D-02 -0.285514D+00 0.618219D-01 41 42 43 44 45 41 0.000000D+00 42 0.691629D-01 0.000000D+00 43 -0.158347D+00 -0.524581D-01 0.000000D+00 44 0.346754D+00 0.117495D+00 0.101398D+00 0.000000D+00 45 0.311911D-01 -0.387078D-01 0.679682D-02 -0.153452D+00 0.000000D+00 46 -0.746198D-02 0.000000D+00 -0.134858D+00 -0.326227D-01 -0.894842D-01 47 0.331001D-01 0.366539D-01 0.101775D-02 0.272925D-01 -0.294340D-01 48 0.219193D+00 0.748282D-01 -0.184846D-01 0.292265D+00 0.308761D+00 49 0.263733D+00 -0.142206D+00 0.983261D-01 -0.282139D+00 -0.570493D-01 50 -0.110506D+00 -0.168266D-01 0.836916D-01 0.188635D-01 0.849507D-01 51 -0.135217D-01 0.846146D-01 -0.173745D+00 0.329354D-01 -0.131370D+00 52 -0.208624D+00 0.604736D-01 0.612307D-01 0.107897D+00 -0.637870D-01 53 0.209380D+00 -0.411545D-01 -0.458481D-01 -0.105048D+00 -0.413685D-01 54 0.686872D-01 0.131645D+00 -0.235072D+00 0.775809D-01 -0.193940D+00 55 0.174630D+00 -0.646996D-01 0.743428D-01 -0.315385D-01 0.176278D+00 56 -0.963267D-01 -0.162424D+00 0.107051D+00 0.811596D-01 -0.730205D-01 57 0.655189D-01 -0.599448D-01 0.139417D+00 -0.179265D+00 0.883025D-01 46 47 48 49 50 46 0.000000D+00 47 0.268944D+00 0.000000D+00 48 -0.439974D-01 0.296770D+00 0.000000D+00 49 0.421707D-01 -0.113400D+00 -0.381723D-01 0.000000D+00 50 0.109564D-01 0.157687D+00 -0.354828D-01 -0.205588D+00 0.000000D+00 51 -0.286519D-01 0.198215D-01 0.899329D-01 0.212950D+00 0.986272D-01 52 -0.398309D-01 -0.543157D-01 0.879508D-01 -0.143109D+00 -0.103627D+00 53 -0.148343D-01 -0.144282D+00 -0.215490D-01 0.296591D-01 0.121056D+00 54 -0.303948D-01 -0.197284D-01 0.531481D-01 0.150461D+00 0.161238D+00 55 0.369838D-01 0.215038D+00 0.147992D-01 -0.145647D+00 0.416355D-01 56 -0.230323D+00 0.306155D-01 -0.164446D+00 -0.174537D+00 -0.239226D-01 57 -0.354131D-01 -0.545698D-01 -0.295323D+00 -0.136896D+00 -0.176201D-01 51 52 53 54 55 51 0.000000D+00 52 -0.250436D+00 0.000000D+00 53 -0.993188D-02 0.158942D+00 0.000000D+00 54 0.000000D+00 0.229198D+00 0.187850D+00 0.000000D+00 55 0.197666D-01 -0.549859D-01 0.393007D-01 0.108923D-01 0.000000D+00 56 -0.817389D-01 -0.597553D-01 -0.165785D+00 -0.567850D-01 0.306252D+00 57 0.798435D-01 -0.259369D+00 0.246101D+00 0.259537D+00 0.245136D+00 56 57 56 0.000000D+00 57 -0.301984D-01 0.000000D+00 1542 Coriolis couplings larger than .100D-02 along the X axis 1534 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 -0.03435 x 4 2 0.00192 x 5 2 -0.00884 x 5 3 -0.00763 x 6 2 0.00755 x 6 3 -0.01054 x 6 5 -0.00378 x 7 2 -0.00158 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 -0.01992 x 9 4 -0.00676 x 9 7 -0.00546 x 10 2 0.02284 x 10 3 -0.00302 x 10 5 0.01325 x 10 6 -0.00751 x 10 7 0.00269 x 11 2 -0.01220 x 11 5 0.01215 x 11 6 -0.00842 x 11 7 -0.00239 x 11 8 0.00187 x 11 10 0.00377 x 12 1 -0.00140 x 12 2 0.00108 x 12 3 -0.00374 x 12 4 0.00257 x 12 6 0.01125 x 12 7 0.02207 x 12 8 0.00292 x 12 9 -0.00246 x 13 1 0.00117 x 13 2 0.00380 x 13 3 -0.00435 x 13 4 -0.00247 x 13 6 0.01264 x 13 7 -0.01898 x 13 8 0.00388 x 13 9 0.00226 x 13 10 -0.00210 x 13 11 -0.00111 x 14 1 -0.20717 x 14 2 0.02698 x 14 3 -0.02011 x 14 4 -0.26388 x 14 5 -0.01659 x 14 6 0.03852 x 14 7 0.02079 x 14 8 -0.00155 x 14 9 0.07180 x 14 10 0.00679 x 14 11 0.00370 x 14 12 -0.01147 x 14 13 -0.00985 x 15 1 -0.15048 x 15 2 -0.15086 x 15 3 0.17123 x 15 4 0.08516 x 15 5 0.18873 x 15 6 -0.41554 x 15 7 -0.04806 x 15 8 0.01211 x 15 9 0.00284 x 15 10 -0.02107 x 15 11 -0.08438 x 15 12 0.12855 x 15 13 0.14386 x 15 14 -0.04570 x 16 1 -0.62411 x 16 2 0.07569 x 16 3 -0.00482 x 16 4 0.53009 x 16 5 -0.04004 x 16 6 0.08349 x 16 7 -0.15111 x 16 9 0.00240 x 16 10 0.00267 x 16 11 0.01791 x 16 12 -0.02350 x 16 13 -0.03405 x 16 14 -0.22251 x 16 15 -0.02240 x 17 1 0.00631 x 17 2 -0.06175 x 17 3 -0.09192 x 17 4 -0.00678 x 17 5 0.46972 x 17 6 -0.07644 x 17 7 0.00226 x 17 8 0.06420 x 17 9 -0.00575 x 17 10 0.05769 x 17 11 -0.11646 x 17 12 -0.00853 x 17 13 0.00220 x 17 14 0.00556 x 17 15 0.00249 x 18 1 -0.07146 x 18 2 0.35372 x 18 3 0.47818 x 18 4 0.04317 x 18 5 0.06931 x 18 6 0.01210 x 18 7 0.63467 x 18 8 0.17999 x 18 9 -0.04531 x 18 10 0.14921 x 18 11 -0.11005 x 18 12 -0.10358 x 18 13 0.04994 x 18 14 0.00124 x 18 15 -0.00261 x 18 16 -0.00281 x 18 17 0.00314 x 19 1 -0.07122 x 19 2 0.23599 x 19 3 -0.72171 x 19 4 0.05446 x 19 5 -0.03499 x 19 6 -0.04013 x 19 7 0.37681 x 19 8 -0.25325 x 19 9 -0.02515 x 19 10 0.14906 x 19 11 -0.06355 x 19 12 0.02691 x 19 13 0.12185 x 19 15 0.01763 x 19 16 -0.00981 x 19 17 -0.02052 x 19 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-0.13192 z 44 31 0.07556 z 44 32 0.14119 z 44 33 -0.13000 z 44 34 -0.09976 z 44 35 0.11900 z 44 36 -0.00387 z 44 37 -0.03293 z 44 38 -0.08166 z 44 39 0.12460 z 44 40 -0.10365 z 44 41 0.34675 z 44 42 0.11750 z 44 43 0.10140 z 45 1 -0.06986 z 45 2 0.05869 z 45 3 -0.02659 z 45 4 -0.01853 z 45 5 -0.00305 z 45 6 0.11891 z 45 7 -0.00627 z 45 8 0.01862 z 45 9 -0.08459 z 45 10 -0.03402 z 45 11 -0.09596 z 45 12 0.11845 z 45 13 0.01099 z 45 14 0.01734 z 45 15 0.05628 z 45 16 0.12269 z 45 17 0.00543 z 45 18 -0.08123 z 45 19 -0.06038 z 45 20 -0.05191 z 45 21 -0.04348 z 45 22 -0.15844 z 45 23 0.05226 z 45 24 -0.02540 z 45 25 -0.03138 z 45 26 -0.20390 z 45 27 -0.06026 z 45 28 -0.09093 z 45 29 -0.09933 z 45 30 -0.18961 z 45 31 -0.02266 z 45 32 -0.07498 z 45 33 -0.19747 z 45 34 0.02141 z 45 35 -0.11523 z 45 36 0.02329 z 45 37 -0.15095 z 45 38 0.06890 z 45 39 0.12707 z 45 40 -0.06681 z 45 41 0.03119 z 45 42 -0.03871 z 45 43 0.00680 z 45 44 -0.15345 z 46 1 -0.06007 z 46 2 -0.02422 z 46 3 -0.06200 z 46 4 0.01658 z 46 5 0.06056 z 46 6 -0.02294 z 46 7 -0.06545 z 46 8 0.02116 z 46 9 0.03813 z 46 10 0.08534 z 46 11 0.17396 z 46 12 0.01971 z 46 13 0.02928 z 46 14 -0.03587 z 46 15 0.00492 z 46 16 0.00806 z 46 17 -0.03790 z 46 18 0.00505 z 46 19 -0.02156 z 46 20 0.01967 z 46 21 0.01287 z 46 22 0.01190 z 46 23 -0.11782 z 46 24 0.15218 z 46 25 0.02613 z 46 26 0.04451 z 46 27 0.04698 z 46 28 -0.04256 z 46 29 0.29031 z 46 30 0.00294 z 46 31 0.15398 z 46 32 0.03011 z 46 33 0.08993 z 46 34 -0.00795 z 46 35 -0.03280 z 46 36 -0.24216 z 46 37 -0.04082 z 46 38 -0.25045 z 46 39 -0.01264 z 46 40 0.13723 z 46 41 -0.00746 z 46 43 -0.13486 z 46 44 -0.03262 z 46 45 -0.08948 z 47 1 0.01032 z 47 2 0.00610 z 47 3 0.00457 z 47 4 -0.00111 z 47 5 -0.00672 z 47 6 -0.07833 z 47 7 0.01359 z 47 8 -0.07489 z 47 9 -0.00619 z 47 10 0.08942 z 47 11 0.05211 z 47 12 -0.13964 z 47 13 -0.13617 z 47 14 -0.00167 z 47 15 0.03425 z 47 16 -0.01311 z 47 17 -0.00422 z 47 18 0.01513 z 47 19 -0.01354 z 47 20 0.02297 z 47 22 0.15682 z 47 23 0.00216 z 47 24 -0.01453 z 47 25 0.09518 z 47 26 0.03179 z 47 27 0.01096 z 47 28 0.20466 z 47 29 0.00326 z 47 30 0.09981 z 47 32 -0.15286 z 47 33 0.32864 z 47 34 -0.00441 z 47 35 0.03099 z 47 36 -0.00587 z 47 37 0.08578 z 47 38 0.00305 z 47 39 0.03559 z 47 40 -0.01013 z 47 41 0.03310 z 47 42 0.03665 z 47 43 0.00102 z 47 44 0.02729 z 47 45 -0.02943 z 47 46 0.26894 z 48 1 -0.08335 z 48 2 0.01679 z 48 3 0.02403 z 48 4 0.02580 z 48 5 -0.04314 z 48 6 -0.02090 z 48 7 -0.03146 z 48 8 -0.02557 z 48 9 0.03169 z 48 10 -0.05870 z 48 11 -0.05874 z 48 12 -0.05352 z 48 13 -0.00587 z 48 14 -0.02856 z 48 15 0.00310 z 48 16 0.02553 z 48 17 0.01583 z 48 18 0.00542 z 48 19 0.01329 z 48 20 0.05003 z 48 21 0.01869 z 48 22 0.02232 z 48 23 0.07323 z 48 24 -0.06648 z 48 25 -0.03301 z 48 26 0.01961 z 48 27 0.11382 z 48 28 0.01891 z 48 29 -0.12992 z 48 30 0.01430 z 48 31 -0.13059 z 48 32 0.02000 z 48 33 0.06942 z 48 34 -0.05088 z 48 35 0.01811 z 48 36 0.16893 z 48 37 0.04462 z 48 38 0.01807 z 48 39 -0.12668 z 48 40 -0.17977 z 48 41 0.21919 z 48 42 0.07483 z 48 43 -0.01848 z 48 44 0.29227 z 48 45 0.30876 z 48 46 -0.04400 z 48 47 0.29677 z 49 1 -0.06039 z 49 2 -0.00164 z 49 3 0.01291 z 49 4 0.00253 z 49 5 0.00990 z 49 6 -0.05287 z 49 7 0.01653 z 49 8 0.02515 z 49 9 0.08300 z 49 10 0.01139 z 49 11 0.02109 z 49 12 0.01011 z 49 13 -0.03990 z 49 14 -0.02058 z 49 15 -0.00748 z 49 16 -0.02209 z 49 17 -0.00943 z 49 18 -0.00554 z 49 19 -0.04635 z 49 20 0.00198 z 49 21 -0.01590 z 49 22 0.04322 z 49 23 -0.01720 z 49 24 0.00686 z 49 25 -0.02625 z 49 26 0.00531 z 49 27 0.06997 z 49 28 -0.00765 z 49 29 0.02572 z 49 30 0.01426 z 49 31 0.04156 z 49 32 -0.03434 z 49 33 0.11725 z 49 34 -0.13964 z 49 35 -0.08077 z 49 36 -0.05213 z 49 37 0.03207 z 49 38 -0.07402 z 49 39 -0.26707 z 49 40 -0.04566 z 49 41 0.26373 z 49 42 -0.14221 z 49 43 0.09833 z 49 44 -0.28214 z 49 45 -0.05705 z 49 46 0.04217 z 49 47 -0.11340 z 49 48 -0.03817 z 50 1 0.01686 z 50 2 0.03405 z 50 3 -0.01207 z 50 4 -0.01110 z 50 5 0.04652 z 50 6 -0.01678 z 50 7 0.01907 z 50 8 -0.05879 z 50 9 0.02674 z 50 10 0.02001 z 50 11 0.20865 z 50 12 0.03380 z 50 13 0.01678 z 50 14 0.00371 z 50 15 -0.01194 z 50 16 -0.02167 z 50 17 0.02361 z 50 18 -0.01124 z 50 19 -0.02133 z 50 20 0.02516 z 50 21 -0.01286 z 50 22 -0.00749 z 50 23 0.01126 z 50 24 0.06468 z 50 26 0.00795 z 50 27 -0.01055 z 50 28 -0.08566 z 50 29 0.05152 z 50 30 -0.02193 z 50 31 -0.27799 z 50 32 -0.10066 z 50 33 0.04767 z 50 34 0.03050 z 50 35 -0.08849 z 50 36 -0.42872 z 50 37 -0.08413 z 50 38 -0.15770 z 50 39 -0.12156 z 50 40 0.06326 z 50 41 -0.11051 z 50 42 -0.01683 z 50 43 0.08369 z 50 44 0.01886 z 50 45 0.08495 z 50 46 0.01096 z 50 47 0.15769 z 50 48 -0.03548 z 50 49 -0.20559 z 51 1 0.02801 z 51 2 0.01108 z 51 3 -0.01790 z 51 4 0.07231 z 51 5 0.01342 z 51 6 0.00138 z 51 7 -0.02943 z 51 8 -0.01330 z 51 9 -0.34514 z 51 10 0.00308 z 51 11 0.05948 z 51 12 -0.01756 z 51 13 0.01798 z 51 14 0.03354 z 51 15 0.03695 z 51 16 0.19857 z 51 17 -0.00528 z 51 18 0.00117 z 51 19 -0.00555 z 51 20 -0.00547 z 51 21 0.10264 z 51 22 -0.01677 z 51 23 -0.00794 z 51 24 0.02732 z 51 25 0.00904 z 51 26 -0.08515 z 51 27 0.00344 z 51 28 -0.04139 z 51 29 0.03289 z 51 30 -0.02847 z 51 31 -0.08480 z 51 32 0.02293 z 51 33 0.04041 z 51 34 0.26832 z 51 35 0.38578 z 51 36 -0.11395 z 51 37 -0.06576 z 51 38 -0.05403 z 51 39 -0.01233 z 51 40 0.00889 z 51 41 -0.01352 z 51 42 0.08461 z 51 43 -0.17374 z 51 44 0.03294 z 51 45 -0.13137 z 51 46 -0.02865 z 51 47 0.01982 z 51 48 0.08993 z 51 49 0.21295 z 51 50 0.09863 z 52 1 0.00144 z 52 2 0.03429 z 52 3 -0.04680 z 52 4 0.00180 z 52 5 -0.04189 z 52 6 -0.04908 z 52 7 0.01493 z 52 8 0.04368 z 52 9 0.00148 z 52 10 0.00139 z 52 11 -0.10292 z 52 12 -0.06764 z 52 13 -0.06006 z 52 14 -0.00138 z 52 15 -0.01912 z 52 17 -0.00671 z 52 18 0.01492 z 52 19 -0.03452 z 52 20 0.01643 z 52 21 0.00550 z 52 22 -0.03063 z 52 23 0.00629 z 52 24 -0.04723 z 52 25 -0.04249 z 52 26 -0.02065 z 52 27 -0.00661 z 52 28 -0.14906 z 52 29 -0.06175 z 52 30 -0.09979 z 52 31 0.13851 z 52 32 -0.06796 z 52 33 0.15817 z 52 34 -0.06278 z 52 35 0.02569 z 52 36 0.26296 z 52 37 -0.12087 z 52 38 0.14793 z 52 39 -0.17439 z 52 40 0.15586 z 52 41 -0.20862 z 52 42 0.06047 z 52 43 0.06123 z 52 44 0.10790 z 52 45 -0.06379 z 52 46 -0.03983 z 52 47 -0.05432 z 52 48 0.08795 z 52 49 -0.14311 z 52 50 -0.10363 z 52 51 -0.25044 z 53 1 0.06593 z 53 2 0.01828 z 53 3 0.02712 z 53 4 0.03223 z 53 5 -0.02582 z 53 6 -0.01675 z 53 7 0.02601 z 53 8 0.02583 z 53 9 -0.18183 z 53 10 -0.01266 z 53 11 -0.11794 z 53 12 -0.01905 z 53 13 -0.03160 z 53 14 0.02496 z 53 15 0.01650 z 53 16 0.06984 z 53 17 -0.04276 z 53 18 -0.02114 z 53 19 -0.02024 z 53 20 -0.00400 z 53 21 0.04948 z 53 22 0.01322 z 53 23 0.01981 z 53 24 -0.11546 z 53 25 -0.02459 z 53 26 -0.07947 z 53 27 -0.08967 z 53 28 0.00982 z 53 29 -0.15328 z 53 30 -0.01316 z 53 31 0.01961 z 53 32 0.01684 z 53 33 0.03291 z 53 34 0.04340 z 53 35 0.17362 z 53 36 0.20163 z 53 37 0.01977 z 53 38 0.02054 z 53 39 -0.09702 z 53 40 -0.03830 z 53 41 0.20938 z 53 42 -0.04115 z 53 43 -0.04585 z 53 44 -0.10505 z 53 45 -0.04137 z 53 46 -0.01483 z 53 47 -0.14428 z 53 48 -0.02155 z 53 49 0.02966 z 53 50 0.12106 z 53 51 -0.00993 z 53 52 0.15894 z 54 1 -0.03066 z 54 2 0.01495 z 54 3 -0.00872 z 54 4 -0.12333 z 54 5 -0.00354 z 54 6 -0.01886 z 54 7 0.03558 z 54 8 0.01826 z 54 9 0.32433 z 54 10 0.00836 z 54 11 -0.01352 z 54 12 -0.05036 z 54 13 0.00325 z 54 14 0.00549 z 54 15 -0.04629 z 54 16 -0.16467 z 54 17 -0.01128 z 54 18 0.06449 z 54 19 0.03218 z 54 20 0.06128 z 54 21 -0.14984 z 54 22 -0.00850 z 54 23 0.00425 z 54 24 -0.06519 z 54 25 -0.04183 z 54 26 0.15013 z 54 27 0.05237 z 54 28 -0.04572 z 54 29 -0.03556 z 54 30 -0.02251 z 54 31 0.03895 z 54 32 -0.26980 z 54 33 -0.05974 z 54 34 0.02032 z 54 35 -0.01384 z 54 36 0.03532 z 54 37 -0.01173 z 54 38 -0.04881 z 54 39 -0.07483 z 54 40 -0.16110 z 54 41 0.06869 z 54 42 0.13165 z 54 43 -0.23507 z 54 44 0.07758 z 54 45 -0.19394 z 54 46 -0.03039 z 54 47 -0.01973 z 54 48 0.05315 z 54 49 0.15046 z 54 50 0.16124 z 54 52 0.22920 z 54 53 0.18785 z 55 1 0.06459 z 55 2 -0.01659 z 55 3 -0.01748 z 55 4 0.02010 z 55 5 0.00101 z 55 6 -0.04439 z 55 7 0.07117 z 55 8 0.01020 z 55 9 -0.07259 z 55 10 0.00300 z 55 11 0.04335 z 55 12 -0.01279 z 55 13 -0.02205 z 55 14 0.00821 z 55 15 -0.00470 z 55 16 -0.00377 z 55 17 0.04452 z 55 18 0.00525 z 55 19 -0.02269 z 55 20 0.00914 z 55 21 0.02697 z 55 22 0.02259 z 55 23 -0.00648 z 55 24 0.10668 z 55 25 0.01522 z 55 26 -0.01438 z 55 27 -0.08213 z 55 28 -0.03275 z 55 29 0.09509 z 55 30 -0.01013 z 55 31 0.01863 z 55 32 -0.01106 z 55 33 0.11877 z 55 34 -0.05243 z 55 35 0.02326 z 55 36 -0.02059 z 55 37 -0.00458 z 55 38 0.01802 z 55 39 -0.22513 z 55 40 -0.05254 z 55 41 0.17463 z 55 42 -0.06470 z 55 43 0.07434 z 55 44 -0.03154 z 55 45 0.17628 z 55 46 0.03698 z 55 47 0.21504 z 55 48 0.01480 z 55 49 -0.14565 z 55 50 0.04164 z 55 51 0.01977 z 55 52 -0.05499 z 55 53 0.03930 z 55 54 0.01089 z 56 1 -0.00614 z 56 3 -0.00952 z 56 4 -0.06349 z 56 5 0.00826 z 56 6 0.04315 z 56 7 0.03768 z 56 8 -0.03748 z 56 9 -0.00139 z 56 10 0.01907 z 56 11 -0.04042 z 56 12 0.09296 z 56 13 0.05029 z 56 14 0.03930 z 56 15 0.04951 z 56 16 0.01487 z 56 17 0.00228 z 56 18 -0.00432 z 56 19 -0.02490 z 56 20 0.00564 z 56 21 -0.07037 z 56 22 -0.00252 z 56 23 -0.00185 z 56 24 0.01077 z 56 25 -0.00526 z 56 26 0.05358 z 56 27 0.01164 z 56 28 0.00464 z 56 29 0.01011 z 56 30 0.06206 z 56 31 0.02278 z 56 32 -0.12010 z 56 33 -0.30709 z 56 34 0.25589 z 56 35 0.28862 z 56 36 -0.00944 z 56 37 0.04383 z 56 38 0.04376 z 56 39 0.12091 z 56 40 0.06560 z 56 41 -0.09633 z 56 42 -0.16242 z 56 43 0.10705 z 56 44 0.08116 z 56 45 -0.07302 z 56 46 -0.23032 z 56 47 0.03062 z 56 48 -0.16445 z 56 49 -0.17454 z 56 50 -0.02392 z 56 51 -0.08174 z 56 52 -0.05976 z 56 53 -0.16578 z 56 54 -0.05678 z 56 55 0.30625 z 57 1 -0.02150 z 57 2 -0.00815 z 57 3 0.02052 z 57 4 -0.02965 z 57 5 -0.00685 z 57 6 -0.08260 z 57 7 0.00580 z 57 8 0.04058 z 57 9 -0.06992 z 57 10 -0.01839 z 57 11 0.04493 z 57 12 -0.01698 z 57 13 -0.13807 z 57 14 0.04044 z 57 15 -0.01863 z 57 16 0.08006 z 57 17 -0.00513 z 57 18 -0.04867 z 57 19 -0.03153 z 57 20 -0.03445 z 57 21 -0.03509 z 57 22 0.04379 z 57 24 -0.01435 z 57 25 -0.01532 z 57 26 0.00462 z 57 27 0.02022 z 57 28 -0.01101 z 57 29 -0.00865 z 57 30 -0.02215 z 57 31 0.02212 z 57 32 -0.27904 z 57 33 0.15848 z 57 34 0.20973 z 57 35 0.25661 z 57 36 0.01005 z 57 37 -0.01863 z 57 38 -0.00713 z 57 39 -0.28551 z 57 40 0.06182 z 57 41 0.06552 z 57 42 -0.05994 z 57 43 0.13942 z 57 44 -0.17927 z 57 45 0.08830 z 57 46 -0.03541 z 57 47 -0.05457 z 57 48 -0.29532 z 57 49 -0.13690 z 57 50 -0.01762 z 57 51 0.07984 z 57 52 -0.25937 z 57 53 0.24610 z 57 54 0.25954 z 57 55 0.24514 z 57 56 -0.03020 Num. of Coriolis couplings larger than 0.100D-02: 4610 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 3088.69477 5.62083 0.36103 2 2 3084.94199 5.60718 0.36015 3 3 3081.82298 5.59584 0.35942 4 4 3075.72524 5.57372 0.35800 5 5 3058.13452 5.51015 0.35392 6 6 3053.24633 5.49255 0.35279 7 7 3038.87423 5.44096 0.34948 8 8 3028.09730 5.40244 0.34700 9 9 3022.53148 5.38260 0.34573 10 10 3018.37418 5.36780 0.34478 11 11 3013.76704 5.35143 0.34372 12 12 3006.71664 5.32642 0.34212 13 13 3005.99013 5.32384 0.34195 14 14 1509.16638 1.34191 0.08619 15 15 1505.52800 1.33545 0.08578 16 16 1504.34489 1.33335 0.08564 17 17 1497.02912 1.32042 0.08481 18 18 1455.25140 1.24775 0.08014 19 19 1452.84497 1.24362 0.07988 20 20 1449.77948 1.23838 0.07954 21 21 1417.41711 1.18371 0.07603 22 22 1350.91731 1.07525 0.06906 23 23 1345.11610 1.06603 0.06847 24 24 1287.54382 0.97673 0.06274 25 25 1283.71156 0.97092 0.06236 26 26 1276.06365 0.95939 0.06162 27 27 1264.98540 0.94280 0.06056 28 28 1225.47173 0.88482 0.05683 29 29 1182.62237 0.82403 0.05293 30 30 1104.50867 0.71877 0.04617 31 31 1053.13867 0.65346 0.04197 32 32 1026.32741 0.62061 0.03986 33 33 1023.10635 0.61673 0.03961 34 34 980.59110 0.56653 0.03639 35 35 973.27377 0.55811 0.03585 36 36 953.90211 0.53611 0.03443 37 37 930.92260 0.51060 0.03280 38 38 863.32487 0.43914 0.02821 39 39 850.49717 0.42618 0.02737 40 40 842.62873 0.41833 0.02687 41 41 782.19685 0.36048 0.02315 42 42 718.50677 0.30417 0.01954 43 43 711.80341 0.29852 0.01917 44 44 698.29759 0.28730 0.01845 45 45 652.39182 0.25077 0.01611 46 46 591.08961 0.20585 0.01322 47 47 494.86364 0.14429 0.00927 48 48 440.55383 0.11435 0.00734 49 49 315.47679 0.05864 0.00377 50 50 276.54848 0.04506 0.00289 51 51 257.03663 0.03893 0.00250 52 52 254.37804 0.03812 0.00245 53 53 205.03597 0.02477 0.00159 54 54 168.76586 0.01678 0.00108 55 55 115.42362 0.00785 0.00050 56 56 74.94707 0.00331 0.00021 57 57 54.39232 0.00174 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 1009.89407 17.59038 0.59788 2 1 1 -36.36865 -0.63309 -0.02152 2 2 1 70.88172 1.23312 0.04191 2 2 2 1500.85265 26.09429 0.88693 3 1 1 -16.43177 -0.28589 -0.00972 3 2 1 -9.99240 -0.17375 -0.00591 3 2 2 -166.60428 -2.89517 -0.09840 3 3 1 -28.86820 -0.50171 -0.01705 3 3 2 -65.35997 -1.13522 -0.03859 3 3 3 -1190.60432 -20.66883 -0.70252 4 1 1 300.30864 5.21980 0.17742 4 2 1 -42.95615 -0.74619 -0.02536 4 2 2 -40.50118 -0.70311 -0.02390 4 3 1 -23.83785 -0.41387 -0.01407 4 3 2 9.21887 0.15996 0.00544 4 3 3 35.39040 0.61377 0.02086 4 4 1 -604.76519 -10.48960 -0.35653 4 4 2 34.42600 0.59675 0.02028 4 4 3 7.07713 0.12262 0.00417 4 4 4 -243.94216 -4.22226 -0.14351 5 1 1 10.49796 0.18195 0.00618 5 2 1 13.19883 0.22862 0.00777 5 2 2 279.93056 4.84577 0.16470 5 3 1 -10.37423 -0.17960 -0.00610 5 3 2 -58.60021 -1.01389 -0.03446 5 3 3 -349.65195 -6.04657 -0.20552 5 4 1 11.59295 0.20050 0.00681 5 4 2 -8.31882 -0.14379 -0.00489 5 4 3 12.05868 0.20833 0.00708 5 5 1 1.80070 0.03105 0.00106 5 5 2 64.27294 1.10776 0.03765 5 5 3 -66.31911 -1.14245 -0.03883 5 5 4 -4.18293 -0.07199 -0.00245 5 5 5 -98.61525 -1.69226 -0.05752 6 1 1 -12.72936 -0.22044 -0.00749 6 2 1 -8.79595 -0.15223 -0.00517 6 2 2 -168.39863 -2.91275 -0.09900 6 3 1 -6.29664 -0.10892 -0.00370 6 3 2 -7.12206 -0.12313 -0.00418 6 3 3 -271.53466 -4.69192 -0.15948 6 4 1 0.66641 0.01152 0.00039 6 4 2 6.30652 0.10892 0.00370 6 4 3 8.53174 0.14728 0.00501 6 4 4 -9.63718 -0.16619 -0.00565 6 5 1 3.81039 0.06566 0.00223 6 5 2 14.33935 0.24694 0.00839 6 5 3 28.87690 0.49705 0.01689 6 5 4 -6.35829 -0.10934 -0.00372 6 5 5 -686.84658 -11.77699 -0.40029 6 6 1 0.34206 0.00589 0.00020 6 6 2 -5.38563 -0.09267 -0.00315 6 6 3 44.37511 0.76321 0.02594 6 6 4 -4.93346 -0.08477 -0.00288 6 6 5 -69.03279 -1.18272 -0.04020 6 6 6 -1124.27277 -19.24648 -0.65417 7 1 1 234.81360 4.05687 0.13789 7 2 1 -2.23304 -0.03856 -0.00131 7 2 2 36.75927 0.63432 0.02156 7 3 1 2.75235 0.04750 0.00161 7 3 2 -3.08035 -0.05313 -0.00181 7 3 3 7.10870 0.12254 0.00417 7 4 1 180.37770 3.10984 0.10570 7 4 2 -13.55215 -0.23351 -0.00794 7 4 3 -7.85604 -0.13529 -0.00460 7 4 4 -54.71695 -0.94138 -0.03200 7 5 1 0.71317 0.01226 0.00042 7 5 2 2.59053 0.04451 0.00151 7 5 3 -1.45597 -0.02500 -0.00085 7 5 4 -1.11576 -0.01914 -0.00065 7 5 5 0.18231 0.00312 0.00011 7 6 1 -1.29690 -0.02228 -0.00076 7 6 2 -1.61798 -0.02778 -0.00094 7 6 3 -2.47770 -0.04251 -0.00145 7 6 4 1.00613 0.01725 0.00059 7 6 5 21.55502 0.36843 0.01252 7 6 6 -6.90742 -0.11797 -0.00401 7 7 1 56.05595 0.96064 0.03265 7 7 2 -8.62164 -0.14766 -0.00502 7 7 3 -19.06454 -0.32635 -0.01109 7 7 4 -149.16470 -2.55088 -0.08670 7 7 5 -2.78759 -0.04753 -0.00162 7 7 6 -7.60932 -0.12965 -0.00441 7 7 7 -394.78519 -6.71069 -0.22809 8 1 1 16.21239 0.27960 0.00950 8 2 1 0.91265 0.01573 0.00053 8 2 2 3.51610 0.06057 0.00206 8 3 1 23.90200 0.41176 0.01400 8 3 2 75.74999 1.30416 0.04433 8 3 3 893.41713 15.37389 0.52255 8 4 1 -3.55084 -0.06111 -0.00208 8 4 2 -1.36349 -0.02345 -0.00080 8 4 3 -28.71875 -0.49370 -0.01678 8 4 4 20.15756 0.34618 0.01177 8 5 1 3.75065 0.06436 0.00219 8 5 2 19.73563 0.33847 0.01150 8 5 3 102.18118 1.75156 0.05953 8 5 4 -5.46774 -0.09363 -0.00318 8 5 5 -142.72687 -2.43716 -0.08284 8 6 1 -0.08591 -0.00147 -0.00005 8 6 2 -0.81109 -0.01390 -0.00047 8 6 3 -1.94810 -0.03337 -0.00113 8 6 4 -1.15543 -0.01977 -0.00067 8 6 5 -113.63804 -1.93890 -0.06590 8 6 6 -211.66670 -3.60858 -0.12265 8 7 1 -1.31214 -0.02245 -0.00076 8 7 2 -0.08462 -0.00145 -0.00005 8 7 3 4.17659 0.07137 0.00243 8 7 4 0.91672 0.01565 0.00053 8 7 5 3.67084 0.06248 0.00212 8 7 7 25.05234 0.42509 0.01445 8 8 1 14.59705 0.24926 0.00847 8 8 2 56.95035 0.97191 0.03303 8 8 3 408.40852 6.96635 0.23678 8 8 4 -18.52359 -0.31565 -0.01073 8 8 5 -267.88017 -4.55172 -0.15471 8 8 6 -373.77850 -6.34603 -0.21570 8 8 7 14.72195 0.24936 0.00848 8 8 8 1363.63189 23.05626 0.78367 9 1 1 949.36455 16.35801 0.55600 9 2 1 -54.35639 -0.93602 -0.03181 9 2 2 12.08118 0.20791 0.00707 9 3 1 -23.66270 -0.40727 -0.01384 9 3 2 1.09090 0.01876 0.00064 9 3 3 -13.25598 -0.22790 -0.00775 9 4 1 2.82603 0.04859 0.00165 9 4 2 44.89321 0.77144 0.02622 9 4 3 34.96612 0.60055 0.02041 9 4 4 1161.93805 19.93668 0.67763 9 5 1 9.16300 0.15710 0.00534 9 5 2 -3.24186 -0.05555 -0.00189 9 5 3 -2.35392 -0.04031 -0.00137 9 5 4 -15.11538 -0.25861 -0.00879 9 5 5 -3.03564 -0.05179 -0.00176 9 6 1 -1.10902 -0.01900 -0.00065 9 6 2 1.77250 0.03035 0.00103 9 6 3 -0.31188 -0.00534 -0.00018 9 6 4 -1.42195 -0.02431 -0.00083 9 6 5 8.52382 0.14530 0.00494 9 6 6 -9.29114 -0.15825 -0.00538 9 7 1 183.92842 3.14351 0.10685 9 7 2 -17.12272 -0.29247 -0.00994 9 7 3 -8.35547 -0.14264 -0.00485 9 7 4 -160.10083 -2.73052 -0.09281 9 7 5 5.25759 0.08941 0.00304 9 7 6 -0.88353 -0.01501 -0.00051 9 7 7 101.46883 1.72016 0.05847 9 8 1 -3.15798 -0.05388 -0.00183 9 8 2 -0.73673 -0.01256 -0.00043 9 8 3 -7.62723 -0.12998 -0.00442 9 8 4 3.32436 0.05660 0.00192 9 8 5 4.63724 0.07872 0.00268 9 8 6 4.62266 0.07841 0.00267 9 8 7 -1.96910 -0.03332 -0.00113 9 8 8 -24.64094 -0.41625 -0.01415 9 9 1 -127.77705 -2.17795 -0.07403 9 9 2 13.61715 0.23196 0.00788 9 9 3 3.90448 0.06648 0.00226 9 9 4 -10.00981 -0.17026 -0.00579 9 9 5 2.74159 0.04650 0.00158 9 9 6 -10.11975 -0.17150 -0.00583 9 9 7 42.14183 0.71249 0.02422 9 9 8 17.43406 0.29423 0.01000 9 9 9 1060.18199 17.87614 0.60760 10 1 1 20.07891 0.34573 0.01175 10 2 1 -37.30124 -0.64189 -0.02182 10 2 2 -655.50229 -11.27314 -0.38317 10 3 1 3.35614 0.05772 0.00196 10 3 2 65.05257 1.11819 0.03801 10 3 3 9.52291 0.16361 0.00556 10 4 1 6.21286 0.10675 0.00363 10 4 2 25.69690 0.44127 0.01500 10 4 3 -1.88409 -0.03234 -0.00110 10 4 4 35.31231 0.60548 0.02058 10 5 1 -3.35852 -0.05754 -0.00196 10 5 2 -78.07807 -1.33692 -0.04544 10 5 3 3.29716 0.05643 0.00192 10 5 4 2.00568 0.03429 0.00117 10 5 5 214.35401 3.65436 0.12421 10 6 1 1.58473 0.02713 0.00092 10 6 2 19.38565 0.33167 0.01127 10 6 3 31.25480 0.53447 0.01817 10 6 4 -2.39216 -0.04087 -0.00139 10 6 5 -340.44742 -5.79940 -0.19712 10 6 6 215.13539 3.66182 0.12446 10 7 1 24.59646 0.42009 0.01428 10 7 2 6.48951 0.11077 0.00376 10 7 3 -0.74013 -0.01263 -0.00043 10 7 4 -25.26954 -0.43068 -0.01464 10 7 5 -19.36373 -0.32908 -0.01119 10 7 6 21.32883 0.36218 0.01231 10 7 7 -103.42369 -1.75209 -0.05955 10 8 1 -0.38609 -0.00658 -0.00022 10 8 2 -0.97458 -0.01661 -0.00056 10 8 3 -4.55055 -0.07750 -0.00263 10 8 4 0.33781 0.00575 0.00020 10 8 5 -32.54529 -0.55211 -0.01877 10 8 6 -22.13552 -0.37521 -0.01275 10 8 7 2.12069 0.03586 0.00122 10 8 8 -11.32354 -0.19115 -0.00650 10 9 1 -7.29942 -0.12433 -0.00423 10 9 2 17.12953 0.29159 0.00991 10 9 3 -0.06887 -0.00117 -0.00004 10 9 4 -4.86354 -0.08267 -0.00281 10 9 5 -11.56527 -0.19602 -0.00666 10 9 6 13.44491 0.22769 0.00774 10 9 7 7.69775 0.13006 0.00442 10 9 8 0.73092 0.01233 0.00042 10 9 9 32.77862 0.55231 0.01877 10 10 1 -25.23581 -0.42955 -0.01460 10 10 2 -282.54887 -4.80648 -0.16337 10 10 3 3.08671 0.05248 0.00178 10 10 4 18.89532 0.32095 0.01091 10 10 5 257.42248 4.35998 0.14819 10 10 6 -357.23366 -6.04565 -0.20549 10 10 7 30.04044 0.50719 0.01724 10 10 8 -20.23428 -0.34102 -0.01159 10 10 9 38.40807 0.64672 0.02198 10 10 10 -1019.61037 -17.15658 -0.58314 11 1 1 -2.10592 -0.03623 -0.00123 11 2 1 12.24989 0.21064 0.00716 11 2 2 186.14671 3.19885 0.10873 11 3 1 -0.51971 -0.00893 -0.00030 11 3 2 -8.28691 -0.14234 -0.00484 11 3 3 11.55773 0.19841 0.00674 11 4 1 -4.98484 -0.08559 -0.00291 11 4 2 -9.81485 -0.16841 -0.00572 11 4 3 0.25243 0.00433 0.00015 11 4 4 -11.78275 -0.20188 -0.00686 11 5 1 -6.75537 -0.11565 -0.00393 11 5 2 -100.66132 -1.72229 -0.05854 11 5 3 42.87526 0.73321 0.02492 11 5 4 5.51470 0.09421 0.00320 11 5 5 232.35031 3.95814 0.13453 11 6 1 11.61617 0.19871 0.00675 11 6 2 112.39024 1.92143 0.06531 11 6 3 83.50167 1.42683 0.04850 11 6 4 -13.12826 -0.22411 -0.00762 11 6 5 -638.45565 -10.86755 -0.36938 11 6 6 100.00178 1.70083 0.05781 11 7 1 -13.20675 -0.22539 -0.00766 11 7 2 -2.14360 -0.03656 -0.00124 11 7 3 1.14919 0.01959 0.00067 11 7 4 11.72683 0.19971 0.00679 11 7 5 -10.84466 -0.18416 -0.00626 11 7 6 16.37236 0.27781 0.00944 11 7 7 64.09976 1.08508 0.03688 11 8 1 -0.65131 -0.01110 -0.00038 11 8 2 -6.26414 -0.10665 -0.00362 11 8 3 -25.61769 -0.43593 -0.01482 11 8 4 0.30589 0.00520 0.00018 11 8 5 -78.51417 -1.33092 -0.04524 11 8 6 -101.20561 -1.71420 -0.05826 11 8 7 0.42901 0.00725 0.00025 11 8 8 -82.25851 -1.38753 -0.04716 11 9 1 3.90755 0.06651 0.00226 11 9 2 -5.67996 -0.09662 -0.00328 11 9 3 2.31170 0.03930 0.00134 11 9 4 5.98820 0.10171 0.00346 11 9 5 -7.87741 -0.13341 -0.00453 11 9 6 5.09359 0.08620 0.00293 11 9 7 -4.26182 -0.07195 -0.00245 11 9 8 0.62123 0.01047 0.00036 11 9 9 -9.80700 -0.16512 -0.00561 11 10 1 17.08854 0.29065 0.00988 11 10 2 223.44012 3.79807 0.12909 11 10 3 -1.65747 -0.02816 -0.00096 11 10 4 -13.97924 -0.23727 -0.00806 11 10 5 -94.10833 -1.59270 -0.05413 11 10 6 -54.73718 -0.92564 -0.03146 11 10 7 -17.79131 -0.30015 -0.01020 11 10 8 -40.03659 -0.67425 -0.02292 11 10 9 -21.46642 -0.36118 -0.01228 11 10 10 717.29615 12.06045 0.40993 11 11 1 1.21342 0.02062 0.00070 11 11 2 21.93915 0.37264 0.01267 11 11 3 19.83953 0.33681 0.01145 11 11 4 -5.68508 -0.09642 -0.00328 11 11 5 -280.30397 -4.74028 -0.16112 11 11 6 -103.18209 -1.74354 -0.05926 11 11 7 17.66927 0.29787 0.01012 11 11 8 -96.26013 -1.61986 -0.05506 11 11 9 13.36536 0.22471 0.00764 11 11 10 55.43288 0.93132 0.03166 11 11 11 808.64451 13.57560 0.46143 12 1 1 -92.14197 -1.58349 -0.05382 12 2 1 5.11061 0.08777 0.00298 12 2 2 26.37027 0.45263 0.01538 12 3 1 1.92134 0.03298 0.00112 12 3 2 -12.39543 -0.21265 -0.00723 12 3 3 33.46871 0.57389 0.01951 12 4 1 54.61790 0.93665 0.03184 12 4 2 -1.20984 -0.02074 -0.00070 12 4 3 -0.64958 -0.01113 -0.00038 12 4 4 24.20472 0.41422 0.01408 12 5 1 10.61994 0.18160 0.00617 12 5 2 68.02491 1.16253 0.03951 12 5 3 114.17623 1.95025 0.06629 12 5 4 -12.44375 -0.21234 -0.00722 12 5 5 -353.29955 -6.01150 -0.20433 12 6 1 1.32687 0.02267 0.00077 12 6 2 -3.21301 -0.05487 -0.00186 12 6 3 64.01681 1.09260 0.03714 12 6 4 -2.45833 -0.04192 -0.00142 12 6 5 -128.39996 -2.18302 -0.07420 12 6 6 -209.60258 -3.56075 -0.12103 12 7 1 173.63974 2.95989 0.10060 12 7 2 -3.65860 -0.06233 -0.00212 12 7 3 -5.98506 -0.10191 -0.00346 12 7 4 -132.14493 -2.24783 -0.07640 12 7 5 -10.28562 -0.17446 -0.00593 12 7 6 3.70309 0.06276 0.00213 12 7 7 -932.51588 -15.76711 -0.53591 12 8 1 -1.45409 -0.02474 -0.00084 12 8 2 1.85323 0.03152 0.00107 12 8 3 -62.15783 -1.05650 -0.03591 12 8 4 1.85012 0.03142 0.00107 12 8 5 -80.17225 -1.35744 -0.04614 12 8 6 -53.02015 -0.89699 -0.03049 12 8 7 4.76673 0.08045 0.00273 12 8 8 -97.67987 -1.64573 -0.05594 12 9 1 -48.68680 -0.82769 -0.02813 12 9 2 -0.88926 -0.01511 -0.00051 12 9 3 1.19560 0.02030 0.00069 12 9 4 -74.60200 -1.26559 -0.04302 12 9 5 1.03921 0.01758 0.00060 12 9 6 -1.97550 -0.03339 -0.00113 12 9 7 68.64339 1.15751 0.03934 12 9 8 0.92106 0.01550 0.00053 12 9 9 10.67472 0.17952 0.00610 12 10 1 -0.85306 -0.01449 -0.00049 12 10 2 -30.02307 -0.50974 -0.01733 12 10 3 -5.61166 -0.09523 -0.00324 12 10 4 -11.09521 -0.18810 -0.00639 12 10 5 39.19362 0.66254 0.02252 12 10 6 -38.43975 -0.64928 -0.02207 12 10 7 -28.68891 -0.48344 -0.01643 12 10 8 1.39138 0.02340 0.00080 12 10 9 2.53047 0.04253 0.00145 12 10 10 -35.96889 -0.60406 -0.02053 12 11 1 -4.68118 -0.07947 -0.00270 12 11 2 -64.79818 -1.09932 -0.03737 12 11 3 -57.74954 -0.97924 -0.03328 12 11 4 12.90755 0.21865 0.00743 12 11 5 228.39710 3.85795 0.13113 12 11 6 -92.49094 -1.56105 -0.05306 12 11 7 -0.26192 -0.00441 -0.00015 12 11 8 10.67510 0.17943 0.00610 12 11 9 -1.05841 -0.01777 -0.00060 12 11 10 -108.94443 -1.82822 -0.06214 12 11 11 -407.58926 -6.83464 -0.23230 12 12 1 -54.96613 -0.93199 -0.03168 12 12 2 -9.17388 -0.15546 -0.00528 12 12 3 -102.93341 -1.74337 -0.05926 12 12 4 -56.76077 -0.96040 -0.03264 12 12 5 138.36829 2.33450 0.07935 12 12 6 80.62474 1.35919 0.04620 12 12 7 79.08446 1.33008 0.04521 12 12 8 24.49573 0.41125 0.01398 12 12 9 11.25427 0.18877 0.00642 12 12 10 -31.23623 -0.52357 -0.01780 12 12 11 -75.08214 -1.25754 -0.04274 12 12 12 -968.61083 -16.20410 -0.55077 13 1 1 96.46922 1.65766 0.05634 13 2 1 -8.59743 -0.14764 -0.00502 13 2 2 -49.29069 -0.84595 -0.02875 13 3 1 -4.08510 -0.07012 -0.00238 13 3 2 -10.00906 -0.17169 -0.00584 13 3 3 -8.84154 -0.15159 -0.00515 13 4 1 -45.14309 -0.77408 -0.02631 13 4 2 5.31638 0.09111 0.00310 13 4 3 3.33829 0.05718 0.00194 13 4 4 -5.88202 -0.10065 -0.00342 13 5 1 7.40513 0.12661 0.00430 13 5 2 75.07626 1.28288 0.04360 13 5 3 115.80654 1.97786 0.06723 13 5 4 -8.90117 -0.15187 -0.00516 13 5 5 -390.62478 -6.64580 -0.22589 13 6 1 1.63906 0.02800 0.00095 13 6 2 -10.89656 -0.18605 -0.00632 13 6 3 64.29689 1.09725 0.03729 13 6 4 -3.00519 -0.05123 -0.00174 13 6 5 -129.34599 -2.19884 -0.07474 13 6 6 -221.52576 -3.76285 -0.12790 13 7 1 -152.90082 -2.60606 -0.08858 13 7 2 3.17266 0.05404 0.00184 13 7 3 2.71781 0.04627 0.00157 13 7 4 113.51347 1.93067 0.06562 13 7 5 18.79528 0.31876 0.01083 13 7 6 -1.53972 -0.02609 -0.00089 13 7 7 829.63018 14.02581 0.47673 13 8 1 -0.68666 -0.01168 -0.00040 13 8 2 2.12938 0.03621 0.00123 13 8 3 -62.57378 -1.06344 -0.03615 13 8 4 0.30341 0.00515 0.00018 13 8 5 -79.06257 -1.33849 -0.04549 13 8 6 -46.33334 -0.78377 -0.02664 13 8 7 -2.98980 -0.05046 -0.00171 13 8 8 -134.15602 -2.26001 -0.07682 13 9 1 43.42650 0.73817 0.02509 13 9 2 2.88003 0.04893 0.00166 13 9 3 3.32265 0.05642 0.00192 13 9 4 62.10126 1.05339 0.03580 13 9 5 -3.17731 -0.05374 -0.00183 13 9 6 -1.19787 -0.02024 -0.00069 13 9 7 -59.66050 -1.00591 -0.03419 13 9 8 2.39991 0.04039 0.00137 13 9 9 5.26095 0.08846 0.00301 13 10 1 -7.15034 -0.12146 -0.00413 13 10 2 -81.80434 -1.38873 -0.04720 13 10 3 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-0.00012 57 46 1 -14.23082 -0.01439 -0.00049 57 46 2 41.52741 0.04197 0.00143 57 46 3 28.12481 0.02841 0.00097 57 46 4 19.11231 0.01928 0.00066 57 46 5 13.96999 0.01406 0.00048 57 46 6 8.12295 0.00817 0.00028 57 46 7 -22.41797 -0.02248 -0.00076 57 46 8 -53.46660 -0.05353 -0.00182 57 46 9 5.83591 0.00584 0.00020 57 46 10 -84.81082 -0.08478 -0.00288 57 46 11 -58.70751 -0.05864 -0.00199 57 46 12 6.17131 0.00616 0.00021 57 46 13 -31.76106 -0.03168 -0.00108 57 46 14 -15.87411 -0.01122 -0.00038 57 46 16 1.70866 0.00121 0.00004 57 46 17 5.14024 0.00362 0.00012 57 46 18 -1.70255 -0.00118 -0.00004 57 46 19 5.56677 0.00386 0.00013 57 46 20 2.92805 0.00203 0.00007 57 46 22 1.87644 0.00125 0.00004 57 46 23 11.82288 0.00789 0.00027 57 46 27 -4.19854 -0.00272 -0.00009 57 46 28 2.05191 0.00131 0.00004 57 46 29 -17.13355 -0.01072 -0.00036 57 46 30 1.88384 0.00114 0.00004 57 46 31 -2.77636 -0.00164 -0.00006 57 46 32 -2.39773 -0.00140 -0.00005 57 46 34 2.17031 0.00124 0.00004 57 46 36 5.99835 0.00337 0.00011 57 46 38 7.38540 0.00395 0.00013 57 46 40 -2.26874 -0.00120 -0.00004 57 46 45 5.48354 0.00255 0.00009 57 47 1 6.09668 0.00564 0.00019 57 47 2 35.98250 0.03327 0.00113 57 47 3 -33.42167 -0.03089 -0.00105 57 47 4 3.31814 0.00306 0.00010 57 47 5 12.48457 0.01149 0.00039 57 47 6 64.66762 0.05949 0.00202 57 47 7 11.80300 0.01083 0.00037 57 47 8 91.30066 0.08364 0.00284 57 47 9 5.07677 0.00465 0.00016 57 47 10 -96.06188 -0.08786 -0.00299 57 47 11 6.24721 0.00571 0.00019 57 47 12 102.41418 0.09349 0.00318 57 47 13 87.19999 0.07959 0.00271 57 47 14 3.29181 0.00213 0.00007 57 47 15 -3.18350 -0.00206 -0.00007 57 47 23 2.12600 0.00130 0.00004 57 47 24 10.98285 0.00656 0.00022 57 47 25 -34.31758 -0.02047 -0.00070 57 47 26 -2.81416 -0.00167 -0.00006 57 47 27 -2.62865 -0.00156 -0.00005 57 47 28 -14.07326 -0.00820 -0.00028 57 47 30 3.01523 0.00167 0.00006 57 47 33 3.21973 0.00171 0.00006 57 47 37 3.93657 0.00200 0.00007 57 47 39 4.05915 0.00197 0.00007 57 47 46 -5.73206 -0.00232 -0.00008 57 48 1 -30.09170 -0.02627 -0.00089 57 48 2 -4.52733 -0.00395 -0.00013 57 48 3 -10.81643 -0.00943 -0.00032 57 48 4 39.43312 0.03435 0.00117 57 48 5 -2.74531 -0.00238 -0.00008 57 48 6 6.04060 0.00524 0.00018 57 48 7 -15.47734 -0.01340 -0.00046 57 48 8 27.15419 0.02347 0.00080 57 48 9 1.85086 0.00160 0.00005 57 48 10 38.22487 0.03299 0.00112 57 48 11 21.60043 0.01863 0.00063 57 48 12 44.27094 0.03813 0.00130 57 48 13 -11.69998 -0.01008 -0.00034 57 48 14 -23.06241 -0.01407 -0.00048 57 48 16 4.62673 0.00282 0.00010 57 48 17 -5.65431 -0.00344 -0.00012 57 48 18 7.32628 0.00439 0.00015 57 48 19 1.85167 0.00111 0.00004 57 48 22 -3.23918 -0.00187 -0.00006 57 48 23 -8.24332 -0.00475 -0.00016 57 48 24 5.33996 0.00301 0.00010 57 48 27 3.10207 0.00173 0.00006 57 48 29 8.98340 0.00485 0.00016 57 48 31 8.10399 0.00413 0.00014 57 48 33 -3.93777 -0.00198 -0.00007 57 48 35 9.54280 0.00468 0.00016 57 48 36 -3.43023 -0.00166 -0.00006 57 48 39 2.40126 0.00110 0.00004 57 48 40 6.01857 0.00274 0.00009 57 48 41 6.37773 0.00280 0.00010 57 48 43 -5.04847 -0.00212 -0.00007 57 48 45 -14.10489 -0.00566 -0.00019 57 48 47 3.71888 0.00130 0.00004 57 48 48 7.21192 0.00238 0.00008 57 49 1 -29.85870 -0.02206 -0.00075 57 49 2 16.29603 0.01203 0.00041 57 49 3 -14.28479 -0.01054 -0.00036 57 49 4 -7.87357 -0.00580 -0.00020 57 49 5 2.82243 0.00207 0.00007 57 49 6 14.50370 0.01065 0.00036 57 49 7 -14.58833 -0.01069 -0.00036 57 49 8 -8.64087 -0.00632 -0.00021 57 49 9 -16.23086 -0.01186 -0.00040 57 49 10 -17.76411 -0.01297 -0.00044 57 49 11 -2.49046 -0.00182 -0.00006 57 49 12 -24.79111 -0.01807 -0.00061 57 49 13 45.19502 0.03294 0.00112 57 49 14 -19.62652 -0.01013 -0.00034 57 49 16 -6.71710 -0.00346 -0.00012 57 49 17 2.58476 0.00133 0.00005 57 49 18 -5.18546 -0.00263 -0.00009 57 49 20 -3.74488 -0.00190 -0.00006 57 49 22 -4.73842 -0.00231 -0.00008 57 49 23 3.41803 0.00167 0.00006 57 49 27 8.07970 0.00382 0.00013 57 49 28 7.13992 0.00332 0.00011 57 49 31 -5.39075 -0.00233 -0.00008 57 49 32 3.55032 0.00151 0.00005 57 49 33 -7.20874 -0.00306 -0.00010 57 49 34 -9.60780 -0.00400 -0.00014 57 49 36 -2.75729 -0.00113 -0.00004 57 49 37 7.13920 0.00290 0.00010 57 49 39 6.19492 0.00240 0.00008 57 49 41 -9.28674 -0.00345 -0.00012 57 49 42 -3.31977 -0.00118 -0.00004 57 49 43 5.81941 0.00206 0.00007 57 49 44 9.89956 0.00348 0.00012 57 49 45 -4.13126 -0.00140 -0.00005 57 49 49 -7.73378 -0.00183 -0.00006 57 50 1 6.51920 0.00451 0.00015 57 50 2 -74.76714 -0.05168 -0.00176 57 50 3 -6.83445 -0.00472 -0.00016 57 50 4 -16.78052 -0.01158 -0.00039 57 50 5 -75.03482 -0.05164 -0.00176 57 50 6 5.42726 0.00373 0.00013 57 50 7 3.97960 0.00273 0.00009 57 50 8 56.55287 0.03873 0.00132 57 50 9 -5.02195 -0.00344 -0.00012 57 50 10 80.50319 0.05504 0.00187 57 50 11 -209.63799 -0.14322 -0.00487 57 50 12 -59.11761 -0.04034 -0.00137 57 50 13 -8.99604 -0.00614 -0.00021 57 50 14 5.62584 0.00272 0.00009 57 50 16 -7.87081 -0.00380 -0.00013 57 50 17 -2.84796 -0.00137 -0.00005 57 50 18 -2.85495 -0.00136 -0.00005 57 50 19 5.13601 0.00244 0.00008 57 50 20 -2.92541 -0.00139 -0.00005 57 50 23 -4.51595 -0.00206 -0.00007 57 50 24 -8.12991 -0.00363 -0.00012 57 50 28 4.23427 0.00184 0.00006 57 50 29 -8.96499 -0.00384 -0.00013 57 50 30 2.69860 0.00112 0.00004 57 50 31 9.16226 0.00370 0.00013 57 50 32 12.38242 0.00494 0.00017 57 50 33 -13.53862 -0.00539 -0.00018 57 50 34 -12.25890 -0.00478 -0.00016 57 50 35 -2.81308 -0.00109 -0.00004 57 50 36 56.14197 0.02158 0.00073 57 50 37 5.27665 0.00200 0.00007 57 50 38 23.72351 0.00867 0.00029 57 50 39 5.85366 0.00212 0.00007 57 50 41 -3.98665 -0.00139 -0.00005 57 50 44 -5.06360 -0.00167 -0.00006 57 50 45 -9.95673 -0.00316 -0.00011 57 50 46 4.04465 0.00122 0.00004 57 50 47 -5.13283 -0.00142 -0.00005 57 50 49 5.40288 0.00119 0.00004 57 50 50 5.80061 0.00120 0.00004 57 51 1 12.95321 0.00864 0.00029 57 51 2 -20.90370 -0.01393 -0.00047 57 51 3 19.02760 0.01267 0.00043 57 51 4 113.14094 0.07528 0.00256 57 51 5 -14.98053 -0.00994 -0.00034 57 51 6 9.90480 0.00657 0.00022 57 51 7 10.48274 0.00693 0.00024 57 51 8 -8.35889 -0.00552 -0.00019 57 51 9 37.13700 0.02450 0.00083 57 51 10 37.32972 0.02461 0.00084 57 51 11 -66.16943 -0.04358 -0.00148 57 51 12 106.18396 0.06986 0.00237 57 51 13 -99.23850 -0.06528 -0.00222 57 51 14 19.71098 0.00919 0.00031 57 51 15 13.76405 0.00641 0.00022 57 51 16 58.13616 0.02705 0.00092 57 51 19 3.94459 0.00180 0.00006 57 51 21 -17.43792 -0.00788 -0.00027 57 51 22 3.06132 0.00135 0.00005 57 51 26 -15.86508 -0.00680 -0.00023 57 51 29 -4.75378 -0.00196 -0.00007 57 51 33 -8.75112 -0.00336 -0.00011 57 51 34 50.12108 0.01883 0.00064 57 51 35 50.95584 0.01907 0.00065 57 51 36 15.42474 0.00572 0.00019 57 51 37 -3.86571 -0.00142 -0.00005 57 51 38 6.33409 0.00223 0.00008 57 51 39 4.44133 0.00155 0.00005 57 51 40 3.87960 0.00135 0.00005 57 51 41 4.86416 0.00163 0.00006 57 51 43 11.70790 0.00375 0.00013 57 51 44 -5.35951 -0.00170 -0.00006 57 51 45 5.02423 0.00154 0.00005 57 51 46 9.48093 0.00277 0.00009 57 52 1 2.33637 0.00155 0.00005 57 52 2 -30.67034 -0.02033 -0.00069 57 52 3 51.24878 0.03396 0.00115 57 52 4 3.58326 0.00237 0.00008 57 52 5 44.84272 0.02960 0.00101 57 52 6 68.05446 0.04488 0.00153 57 52 7 4.90296 0.00323 0.00011 57 52 8 -105.63304 -0.06938 -0.00236 57 52 9 6.53541 0.00429 0.00015 57 52 10 51.10090 0.03351 0.00114 57 52 11 66.29658 0.04344 0.00148 57 52 12 58.14649 0.03806 0.00129 57 52 13 85.55142 0.05598 0.00190 57 52 19 7.96344 0.00362 0.00012 57 52 20 -6.38558 -0.00290 -0.00010 57 52 22 5.41302 0.00237 0.00008 57 52 24 3.22641 0.00138 0.00005 57 52 25 4.09478 0.00175 0.00006 57 52 27 4.17320 0.00177 0.00006 57 52 29 8.44178 0.00346 0.00012 57 52 30 7.97198 0.00316 0.00011 57 52 31 -4.93598 -0.00191 -0.00006 57 52 32 14.73663 0.00563 0.00019 57 52 33 -19.77648 -0.00755 -0.00026 57 52 35 -4.17715 -0.00156 -0.00005 57 52 36 -34.58554 -0.01275 -0.00043 57 52 38 -9.02074 -0.00316 -0.00011 57 52 39 27.15106 0.00945 0.00032 57 52 42 10.68442 0.00342 0.00012 57 52 48 -7.01520 -0.00176 -0.00006 57 52 52 -10.49021 -0.00200 -0.00007 57 53 1 45.16439 0.02690 0.00091 57 53 2 -7.45466 -0.00444 -0.00015 57 53 3 -20.04062 -0.01192 -0.00041 57 53 4 48.59262 0.02888 0.00098 57 53 5 33.86833 0.02007 0.00068 57 53 6 14.02641 0.00831 0.00028 57 53 7 24.00574 0.01418 0.00048 57 53 9 49.87592 0.02938 0.00100 57 53 10 27.63279 0.01627 0.00055 57 53 11 104.38406 0.06141 0.00209 57 53 12 39.34870 0.02312 0.00079 57 53 13 37.71632 0.02216 0.00075 57 53 14 32.60562 0.01357 0.00046 57 53 15 10.36185 0.00431 0.00015 57 53 16 24.88591 0.01034 0.00035 57 53 17 4.42982 0.00184 0.00006 57 53 19 -3.09973 -0.00127 -0.00004 57 53 20 -10.07909 -0.00411 -0.00014 57 53 21 -8.24136 -0.00332 -0.00011 57 53 22 -3.70701 -0.00146 -0.00005 57 53 24 7.55531 0.00291 0.00010 57 53 25 6.71167 0.00258 0.00009 57 53 26 -14.38723 -0.00551 -0.00019 57 53 27 3.51783 0.00134 0.00005 57 53 29 19.31037 0.00712 0.00024 57 53 32 15.93171 0.00547 0.00019 57 53 33 12.48886 0.00428 0.00015 57 53 34 18.53740 0.00622 0.00021 57 53 35 10.23883 0.00342 0.00012 57 53 36 -26.56513 -0.00879 -0.00030 57 53 38 4.68801 0.00148 0.00005 57 53 41 -6.27830 -0.00188 -0.00006 57 53 43 7.76107 0.00222 0.00008 57 53 46 5.03016 0.00131 0.00004 57 53 47 11.90796 0.00284 0.00010 57 54 1 -54.89646 -0.02966 -0.00101 57 54 2 -35.98463 -0.01943 -0.00066 57 54 3 10.03879 0.00542 0.00018 57 54 4 -198.64611 -0.10710 -0.00364 57 54 5 13.58248 0.00730 0.00025 57 54 6 34.24550 0.01840 0.00063 57 54 7 40.33318 0.02162 0.00073 57 54 8 -28.60056 -0.01530 -0.00052 57 54 9 -174.84021 -0.09345 -0.00318 57 54 10 48.01918 0.02565 0.00087 57 54 11 -9.40035 -0.00502 -0.00017 57 54 12 134.86154 0.07189 0.00244 57 54 13 -51.80775 -0.02761 -0.00094 57 54 14 -25.28633 -0.00955 -0.00032 57 54 15 -16.36336 -0.00617 -0.00021 57 54 16 -72.61966 -0.02738 -0.00093 57 54 17 4.21711 0.00159 0.00005 57 54 18 19.72805 0.00732 0.00025 57 54 19 12.10388 0.00449 0.00015 57 54 20 11.96182 0.00443 0.00015 57 54 21 20.92260 0.00766 0.00026 57 54 22 4.08754 0.00146 0.00005 57 54 24 -5.47546 -0.00191 -0.00006 57 54 25 -9.20320 -0.00321 -0.00011 57 54 26 62.42103 0.02168 0.00074 57 54 27 -4.86981 -0.00168 -0.00006 57 54 28 -8.04794 -0.00274 -0.00009 57 54 29 7.75951 0.00259 0.00009 57 54 30 7.30786 0.00236 0.00008 57 54 31 11.85379 0.00374 0.00013 57 54 32 -54.03257 -0.01683 -0.00057 57 54 33 -42.92842 -0.01335 -0.00045 57 54 34 -16.44064 -0.00501 -0.00017 57 54 35 -13.63179 -0.00413 -0.00014 57 54 36 -5.91731 -0.00178 -0.00006 57 54 37 5.43447 0.00161 0.00005 57 54 38 8.16953 0.00233 0.00008 57 54 39 13.85058 0.00393 0.00013 57 54 40 -16.58901 -0.00468 -0.00016 57 54 42 4.69448 0.00122 0.00004 57 54 43 -5.13235 -0.00133 -0.00005 57 54 47 6.44182 0.00139 0.00005 57 55 1 77.96248 0.03484 0.00118 57 55 2 26.42171 0.01180 0.00040 57 55 3 19.67972 0.00878 0.00030 57 55 4 25.83357 0.01152 0.00039 57 55 5 -5.35795 -0.00238 -0.00008 57 55 6 28.37529 0.01261 0.00043 57 55 7 73.33687 0.03250 0.00110 57 55 8 -63.07380 -0.02791 -0.00095 57 55 9 82.55822 0.03649 0.00124 57 55 10 -37.86661 -0.01673 -0.00057 57 55 11 -36.17999 -0.01597 -0.00054 57 55 12 -65.09280 -0.02870 -0.00098 57 55 13 73.81541 0.03254 0.00111 57 55 14 44.67842 0.01395 0.00047 57 55 15 7.19433 0.00224 0.00008 57 55 17 -5.68304 -0.00177 -0.00006 57 55 18 -11.85724 -0.00364 -0.00012 57 55 22 -4.19915 -0.00124 -0.00004 57 55 26 -18.08593 -0.00519 -0.00018 57 55 27 14.10405 0.00403 0.00014 57 55 28 9.37055 0.00264 0.00009 57 55 29 -16.72238 -0.00462 -0.00016 57 55 31 -13.17256 -0.00344 -0.00012 57 55 32 45.27197 0.01166 0.00040 57 55 33 -4.65555 -0.00120 -0.00004 57 55 34 -24.84773 -0.00626 -0.00021 57 55 35 -15.03131 -0.00377 -0.00013 57 55 36 -5.39961 -0.00134 -0.00005 57 55 38 -23.93353 -0.00565 -0.00019 57 55 39 14.37668 0.00337 0.00011 57 55 40 7.67704 0.00179 0.00006 57 55 43 -5.16620 -0.00111 -0.00004 57 55 45 -9.50044 -0.00195 -0.00007 57 55 47 -13.68020 -0.00245 -0.00008 57 56 1 -85.28889 -0.03071 -0.00104 57 56 2 54.41620 0.01958 0.00067 57 56 3 -38.20918 -0.01374 -0.00047 57 56 4 -187.11318 -0.06723 -0.00229 57 56 5 -21.16173 -0.00758 -0.00026 57 56 6 -102.96570 -0.03686 -0.00125 57 56 7 58.78410 0.02099 0.00071 57 56 8 73.21643 0.02610 0.00089 57 56 9 -261.10214 -0.09300 -0.00316 57 56 10 -63.42214 -0.02257 -0.00077 57 56 11 62.71416 0.02231 0.00076 57 56 12 127.09809 0.04515 0.00153 57 56 13 -363.49954 -0.12912 -0.00439 57 56 14 4.45727 0.00112 0.00004 57 56 19 11.68975 0.00289 0.00010 57 56 20 -4.92497 -0.00121 -0.00004 57 56 21 -6.67523 -0.00163 -0.00006 57 56 22 -10.28616 -0.00245 -0.00008 57 56 24 -10.32090 -0.00240 -0.00008 57 56 25 18.15664 0.00421 0.00014 57 56 26 58.74409 0.01360 0.00046 57 56 27 5.71775 0.00132 0.00004 57 56 28 20.66255 0.00469 0.00016 57 56 30 -16.47106 -0.00355 -0.00012 57 56 31 17.86715 0.00376 0.00013 57 56 32 -139.55683 -0.02897 -0.00098 57 56 33 -5.39919 -0.00112 -0.00004 57 56 34 70.12507 0.01423 0.00048 57 56 35 78.88534 0.01594 0.00054 57 56 37 11.84630 0.00234 0.00008 57 56 38 -6.92821 -0.00132 -0.00004 57 56 39 -65.69516 -0.01241 -0.00042 57 56 40 19.45559 0.00366 0.00012 57 56 42 -6.89322 -0.00120 -0.00004 57 56 43 7.40794 0.00128 0.00004 57 56 48 -15.08358 -0.00205 -0.00007 57 57 1 -110.03768 -0.03375 -0.00115 57 57 2 -38.37560 -0.01176 -0.00040 57 57 3 14.44102 0.00442 0.00015 57 57 4 -125.41628 -0.03839 -0.00130 57 57 5 24.54138 0.00749 0.00025 57 57 6 148.87952 0.04540 0.00154 57 57 7 -26.32754 -0.00801 -0.00027 57 57 8 -101.00387 -0.03068 -0.00104 57 57 9 -250.46079 -0.07600 -0.00258 57 57 10 94.96618 0.02880 0.00098 57 57 11 -103.17060 -0.03126 -0.00106 57 57 12 364.79996 0.11040 0.00375 57 57 13 -21.44624 -0.00649 -0.00022 57 57 14 -8.26006 -0.00177 -0.00006 57 57 15 18.67015 0.00400 0.00014 57 57 16 32.25898 0.00691 0.00023 57 57 18 -10.96852 -0.00231 -0.00008 57 57 19 -19.62858 -0.00413 -0.00014 57 57 20 -8.14749 -0.00171 -0.00006 57 57 21 -17.13312 -0.00356 -0.00012 57 57 25 -22.20335 -0.00439 -0.00015 57 57 26 33.32479 0.00657 0.00022 57 57 27 -6.11998 -0.00120 -0.00004 57 57 28 -21.14603 -0.00409 -0.00014 57 57 30 23.42529 0.00430 0.00015 57 57 31 15.98527 0.00286 0.00010 57 57 32 -59.94995 -0.01060 -0.00036 57 57 33 -133.65390 -0.02359 -0.00080 57 57 34 106.63449 0.01843 0.00063 57 57 35 99.18845 0.01708 0.00058 57 57 38 22.38011 0.00363 0.00012 57 57 39 80.23755 0.01291 0.00044 57 57 40 -10.88449 -0.00174 -0.00006 57 57 42 -10.02544 -0.00148 -0.00005 57 57 46 20.00473 0.00268 0.00009 57 57 49 -21.97724 -0.00215 -0.00007 Num. of 3rd derivatives larger than 0.371D-04: 26987 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 1 623.86480 104.00738 1.87072 2 1 1 1 -31.71256 -5.28373 -0.09504 2 2 1 1 3.95500 0.65856 0.01185 2 2 2 1 40.94516 6.81372 0.12255 2 2 2 2 842.05598 140.04212 2.51885 3 1 1 1 -13.43318 -2.23701 -0.04024 3 2 1 1 0.68877 0.11463 0.00206 3 2 2 1 -4.23781 -0.70486 -0.01268 3 2 2 2 -87.94561 -14.61882 -0.26294 3 3 1 1 0.91123 0.15158 0.00273 3 3 2 1 1.83576 0.30518 0.00549 3 3 2 2 13.61886 2.26266 0.04070 3 3 3 1 18.40220 3.05768 0.05500 3 3 3 2 53.45510 8.87662 0.15966 3 3 3 3 719.31472 119.38727 2.14734 4 1 1 1 46.68542 7.76678 0.13970 4 2 1 1 3.43058 0.57038 0.01026 4 2 2 1 -2.00304 -0.33283 -0.00599 4 2 2 2 -26.18897 -4.34897 -0.07822 4 3 1 1 3.15261 0.52390 0.00942 4 3 2 2 2.65354 0.44043 0.00792 4 3 3 1 -0.77764 -0.12908 -0.00232 4 3 3 2 -1.95340 -0.32406 -0.00583 4 3 3 3 -22.14244 -3.67142 -0.06604 4 4 1 1 141.28660 23.45564 0.42188 4 4 2 1 -9.90864 -1.64398 -0.02957 4 4 2 2 2.36608 0.39233 0.00706 4 4 3 1 -3.97497 -0.65917 -0.01186 4 4 3 2 0.84358 0.13981 0.00251 4 4 3 3 1.29466 0.21445 0.00386 4 4 4 1 -11.65677 -1.93113 -0.03473 4 4 4 2 21.02788 3.48148 0.06262 4 4 4 3 16.09549 2.66350 0.04791 4 4 4 4 535.00957 88.44644 1.59083 5 1 1 1 6.64392 1.10215 0.01982 5 2 1 1 -0.08755 -0.01451 -0.00026 5 2 2 1 6.60763 1.09479 0.01969 5 2 2 2 139.32869 23.07082 0.41496 5 3 1 1 -0.14547 -0.02410 -0.00043 5 3 2 2 -14.96723 -2.47710 -0.04455 5 3 3 1 3.92147 0.64908 0.01167 5 3 3 2 12.23639 2.02412 0.03641 5 3 3 3 156.33890 25.84822 0.46492 5 4 1 1 -1.04471 -0.17294 -0.00311 5 4 2 2 -4.10548 -0.67879 -0.01221 5 4 3 3 -4.64885 -0.76785 -0.01381 5 4 4 1 0.81817 0.13515 0.00243 5 4 4 2 -0.21972 -0.03627 -0.00065 5 4 4 3 -0.13183 -0.02175 -0.00039 5 4 4 4 -7.46392 -1.23038 -0.02213 5 5 1 1 0.27427 0.04527 0.00081 5 5 2 1 1.99236 0.32867 0.00591 5 5 2 2 33.16755 5.46815 0.09835 5 5 3 1 1.47951 0.24394 0.00439 5 5 3 2 4.14919 0.68371 0.01230 5 5 3 3 49.98698 8.23275 0.14808 5 5 4 1 -0.15224 -0.02508 -0.00045 5 5 4 2 -1.62526 -0.26755 -0.00481 5 5 4 3 -1.91289 -0.31474 -0.00566 5 5 4 4 0.31704 0.05211 0.00094 5 5 5 1 -3.25211 -0.53415 -0.00961 5 5 5 2 -27.18225 -4.46188 -0.08025 5 5 5 3 -25.11944 -4.12119 -0.07413 5 5 5 4 4.17842 0.68485 0.01232 5 5 5 5 266.12446 43.49323 0.78229 6 1 1 1 -3.97727 -0.65925 -0.01186 6 2 1 1 0.01951 0.00323 0.00006 6 2 2 1 -3.17307 -0.52531 -0.00945 6 2 2 2 -69.21658 -11.45210 -0.20598 6 3 1 1 0.12249 0.02028 0.00036 6 3 2 2 8.19626 1.35541 0.02438 6 3 3 1 2.07419 0.34304 0.00617 6 3 3 2 4.90687 0.81104 0.01459 6 3 3 3 88.42263 14.60762 0.26274 6 4 1 1 -1.14553 -0.18948 -0.00341 6 4 2 2 1.91834 0.31692 0.00570 6 4 3 3 -2.48157 -0.40956 -0.00737 6 4 4 1 1.68783 0.27859 0.00501 6 4 4 2 -0.15535 -0.02563 -0.00046 6 4 4 3 0.02829 0.00466 0.00008 6 4 4 4 0.15554 0.02562 0.00046 6 5 1 1 -0.07294 -0.01203 -0.00022 6 5 2 2 -17.44794 -2.87425 -0.05170 6 5 3 3 33.02277 5.43443 0.09775 6 5 4 4 0.03743 0.00615 0.00011 6 5 5 1 0.34633 0.05684 0.00102 6 5 5 2 8.21265 1.34700 0.02423 6 5 5 3 -11.10173 -1.81993 -0.03273 6 5 5 4 0.76896 0.12593 0.00227 6 5 5 5 1.68430 0.27505 0.00495 6 6 1 1 0.14987 0.02470 0.00044 6 6 2 1 0.88146 0.14518 0.00261 6 6 2 2 12.27216 2.02001 0.03633 6 6 3 1 0.93725 0.15429 0.00278 6 6 3 2 3.66395 0.60278 0.01084 6 6 3 3 27.14138 4.46298 0.08027 6 6 4 1 -0.08046 -0.01323 -0.00024 6 6 4 2 -0.80240 -0.13188 -0.00237 6 6 4 3 -1.28318 -0.21079 -0.00379 6 6 4 4 0.18299 0.03003 0.00054 6 6 5 1 -3.35822 -0.55069 -0.00990 6 6 5 2 -26.10469 -4.27815 -0.07695 6 6 5 3 -32.75246 -5.36490 -0.09650 6 6 5 4 4.47361 0.73206 0.01317 6 6 5 5 308.06607 50.26735 0.90413 6 6 6 2 7.27678 1.19160 0.02143 6 6 6 3 -22.61055 -3.70068 -0.06656 6 6 6 4 1.78081 0.29118 0.00524 6 6 6 5 20.81235 3.39325 0.06103 6 6 6 6 431.70428 70.32889 1.26496 7 1 1 1 133.49111 22.07470 0.39704 7 2 1 1 -7.55283 -1.24821 -0.02245 7 2 2 1 1.18177 0.19519 0.00351 7 2 2 2 14.90848 2.46084 0.04426 7 3 1 1 -3.37455 -0.55741 -0.01003 7 3 2 2 -1.64682 -0.27169 -0.00489 7 3 3 1 0.04608 0.00760 0.00014 7 3 3 2 0.12594 0.02077 0.00037 7 3 3 3 -1.07377 -0.17697 -0.00318 7 4 1 1 -2.80562 -0.46298 -0.00833 7 4 2 2 -0.70385 -0.11601 -0.00209 7 4 3 3 -0.04832 -0.00796 -0.00014 7 4 4 1 13.52864 2.22776 0.04007 7 4 4 2 -4.22733 -0.69569 -0.01251 7 4 4 3 -2.68431 -0.44153 -0.00794 7 4 4 4 -83.23171 -13.67698 -0.24600 7 5 1 1 2.05412 0.33799 0.00608 7 5 2 2 2.98573 0.49069 0.00883 7 5 3 3 -0.63685 -0.10456 -0.00188 7 5 4 4 1.57716 0.25842 0.00465 7 5 5 1 0.10049 0.01645 0.00030 7 5 5 2 1.34588 0.22022 0.00396 7 5 5 3 0.53671 0.08778 0.00158 7 5 5 4 -0.12067 -0.01972 -0.00035 7 5 5 5 -7.57842 -1.23465 -0.02221 7 6 1 1 -0.96634 -0.15888 -0.00286 7 6 2 2 -1.81275 -0.29768 -0.00535 7 6 3 3 -0.63585 -0.10431 -0.00188 7 6 4 4 0.14228 0.02329 0.00042 7 6 5 5 3.05152 0.49674 0.00893 7 6 6 1 0.10374 0.01696 0.00031 7 6 6 2 0.86278 0.14095 0.00254 7 6 6 3 0.93635 0.15289 0.00275 7 6 6 4 -0.12515 -0.02041 -0.00037 7 6 6 5 -9.53668 -1.55120 -0.02790 7 6 6 6 3.50784 0.57011 0.01025 7 7 1 1 53.71923 8.81133 0.15848 7 7 2 1 -2.27972 -0.37370 -0.00672 7 7 2 2 0.60148 0.09854 0.00177 7 7 3 1 -1.45953 -0.23913 -0.00430 7 7 3 2 0.09557 0.01565 0.00028 7 7 3 3 0.28376 0.04644 0.00084 7 7 4 1 -14.63646 -2.39571 -0.04309 7 7 4 2 1.38367 0.22634 0.00407 7 7 4 3 1.87948 0.30729 0.00553 7 7 4 4 34.35694 5.61175 0.10094 7 7 5 1 -1.30148 -0.21242 -0.00382 7 7 5 3 0.04256 0.00694 0.00012 7 7 5 4 1.08470 0.17666 0.00318 7 7 5 5 0.48626 0.07897 0.00142 7 7 6 1 0.15308 0.02497 0.00045 7 7 6 2 0.05488 0.00894 0.00016 7 7 6 3 0.03523 0.00574 0.00010 7 7 6 5 -0.23591 -0.03828 -0.00069 7 7 6 6 0.42830 0.06945 0.00125 7 7 7 1 -93.82527 -15.26512 -0.27456 7 7 7 2 2.54430 0.41370 0.00744 7 7 7 3 4.77751 0.77642 0.01397 7 7 7 4 84.14084 13.66071 0.24571 7 7 7 5 8.54463 1.38329 0.02488 7 7 7 6 -0.93666 -0.15151 -0.00273 7 7 7 7 530.05964 85.54092 1.53857 8 1 1 1 3.43850 0.56760 0.01021 8 2 1 1 -0.10389 -0.01714 -0.00031 8 2 2 1 -0.04806 -0.00792 -0.00014 8 2 2 2 -0.51301 -0.08453 -0.00152 8 3 1 1 -0.12067 -0.01990 -0.00036 8 3 2 2 -0.67626 -0.11137 -0.00200 8 3 3 1 -4.92624 -0.81137 -0.01459 8 3 3 2 -12.92145 -2.12692 -0.03826 8 3 3 3 -212.63029 -34.98205 -0.62920 8 4 1 1 1.76182 0.29021 0.00522 8 4 2 2 0.06713 0.01104 0.00020 8 4 3 3 5.85450 0.96223 0.01731 8 4 4 1 -3.53626 -0.58128 -0.01046 8 4 4 2 0.24671 0.04053 0.00073 8 4 4 3 -0.04559 -0.00749 -0.00013 8 4 4 4 0.19101 0.03133 0.00056 8 5 1 1 -0.01944 -0.00319 -0.00006 8 5 2 2 0.03640 0.00597 0.00011 8 5 3 3 -85.50786 -14.01363 -0.25205 8 5 4 4 -0.08288 -0.01356 -0.00024 8 5 5 1 -0.98036 -0.16023 -0.00288 8 5 5 2 -5.20290 -0.84983 -0.01529 8 5 5 3 -23.86046 -3.89536 -0.07006 8 5 5 4 1.49890 0.24446 0.00440 8 5 5 5 47.38822 7.70662 0.13861 8 6 1 1 -0.10034 -0.01647 -0.00030 8 6 2 2 -0.46999 -0.07704 -0.00139 8 6 3 3 -72.34344 -11.84667 -0.21308 8 6 4 4 -0.10731 -0.01754 -0.00032 8 6 5 5 64.68921 10.51182 0.18907 8 6 6 1 -0.54050 -0.08820 -0.00159 8 6 6 2 -3.27004 -0.53327 -0.00959 8 6 6 3 -8.17342 -1.33223 -0.02396 8 6 6 4 1.13818 0.18533 0.00333 8 6 6 5 64.50806 10.47400 0.18839 8 6 6 6 97.18998 15.76786 0.28361 8 7 1 1 0.69514 0.11382 0.00205 8 7 3 3 2.30519 0.37660 0.00677 8 7 4 4 -0.71240 -0.11616 -0.00209 8 7 5 5 -0.80806 -0.13100 -0.00236 8 7 6 6 -0.94663 -0.15322 -0.00276 8 7 7 1 0.66917 0.10868 0.00195 8 7 7 2 -0.06586 -0.01069 -0.00019 8 7 7 3 -0.15878 -0.02576 -0.00046 8 7 7 4 -1.41016 -0.22854 -0.00411 8 7 7 5 -0.06076 -0.00982 -0.00018 8 7 7 7 -5.10815 -0.82289 -0.01480 8 8 1 1 0.33958 0.05550 0.00100 8 8 2 1 0.79665 0.13013 0.00234 8 8 2 2 2.79183 0.45575 0.00820 8 8 3 1 8.21806 1.34170 0.02413 8 8 3 2 26.94070 4.39572 0.07906 8 8 3 3 285.51552 46.56193 0.83748 8 8 4 1 -0.31129 -0.05077 -0.00091 8 8 4 2 -0.97895 -0.15957 -0.00287 8 8 4 3 -10.01232 -1.63120 -0.02934 8 8 4 4 0.50943 0.08291 0.00149 8 8 5 1 -0.51695 -0.08407 -0.00151 8 8 5 2 -2.99552 -0.48687 -0.00876 8 8 5 3 -6.13617 -0.99683 -0.01793 8 8 5 4 0.79709 0.12936 0.00233 8 8 5 5 40.14211 6.49607 0.11684 8 8 6 1 -1.69023 -0.27467 -0.00494 8 8 6 2 -6.78108 -1.10128 -0.01981 8 8 6 3 -45.85337 -7.44303 -0.13387 8 8 6 4 2.26424 0.36717 0.00660 8 8 6 5 46.28904 7.48481 0.13462 8 8 6 6 62.72985 10.13514 0.18229 8 8 7 1 0.07883 0.01278 0.00023 8 8 7 2 0.35816 0.05803 0.00104 8 8 7 3 2.90686 0.47074 0.00847 8 8 7 4 -0.10441 -0.01689 -0.00030 8 8 7 5 -1.24204 -0.20036 -0.00360 8 8 7 6 -1.79613 -0.28951 -0.00521 8 8 7 7 0.29866 0.04803 0.00086 8 8 8 1 8.62459 1.39574 0.02510 8 8 8 2 30.46471 4.92719 0.08862 8 8 8 3 267.57021 43.25338 0.77797 8 8 8 4 -10.51617 -1.69828 -0.03055 8 8 8 5 -64.05782 -10.31523 -0.18553 8 8 8 6 -111.88911 -18.00310 -0.32381 8 8 8 7 6.14197 0.98592 0.01773 8 8 8 8 671.51713 107.60203 1.93537 9 1 1 1 257.06392 42.39482 0.76253 9 2 1 1 -9.13802 -1.50612 -0.02709 9 2 2 1 -0.20886 -0.03440 -0.00062 9 2 2 2 -0.64547 -0.10626 -0.00191 9 3 1 1 -3.25205 -0.53573 -0.00964 9 3 2 2 0.07089 0.01166 0.00021 9 3 3 1 -0.10619 -0.01747 -0.00031 9 3 3 2 0.21398 0.03519 0.00063 9 3 3 3 3.31843 0.54545 0.00981 9 4 1 1 90.98325 14.97336 0.26932 9 4 2 2 1.42534 0.23429 0.00421 9 4 3 3 0.19474 0.03198 0.00058 9 4 4 1 -213.29887 -35.02940 -0.63005 9 4 4 2 11.67525 1.91622 0.03447 9 4 4 3 3.09003 0.50690 0.00912 9 4 4 4 -82.09387 -13.45368 -0.24198 9 5 1 1 2.37357 0.38951 0.00701 9 5 2 2 0.36580 0.05996 0.00108 9 5 3 3 1.49711 0.24513 0.00441 9 5 4 4 0.26011 0.04251 0.00076 9 5 5 1 0.01747 0.00285 0.00005 9 5 5 2 0.31786 0.05187 0.00093 9 5 5 3 0.30720 0.05011 0.00090 9 5 5 4 -0.03964 -0.00646 -0.00012 9 5 5 5 -2.85390 -0.46370 -0.00834 9 6 1 1 -3.32133 -0.54460 -0.00980 9 6 2 2 -0.45878 -0.07513 -0.00135 9 6 3 3 1.28568 0.21034 0.00378 9 6 4 4 -3.13329 -0.51161 -0.00920 9 6 5 5 3.03024 0.49195 0.00885 9 6 6 1 0.03206 0.00523 0.00009 9 6 6 2 0.21178 0.03450 0.00062 9 6 6 3 0.16227 0.02643 0.00048 9 6 6 4 -0.03854 -0.00627 -0.00011 9 6 6 5 -3.86399 -0.62681 -0.01127 9 6 6 6 3.80334 0.61648 0.01109 9 7 1 1 55.90177 9.14463 0.16448 9 7 3 3 -0.09892 -0.01615 -0.00029 9 7 4 4 -6.70188 -1.09172 -0.01964 9 7 5 5 0.13598 0.02202 0.00040 9 7 6 6 0.18304 0.02960 0.00053 9 7 7 1 14.59676 2.36846 0.04260 9 7 7 2 -0.25940 -0.04206 -0.00076 9 7 7 3 -0.33487 -0.05428 -0.00098 9 7 7 4 0.86635 0.14028 0.00252 9 7 7 5 -0.52094 -0.08411 -0.00151 9 7 7 6 -0.16517 -0.02665 -0.00048 9 7 7 7 -34.42201 -5.54006 -0.09965 9 8 1 1 4.30476 0.70294 0.01264 9 8 2 2 -0.02333 -0.00380 -0.00007 9 8 3 3 -4.89999 -0.79836 -0.01436 9 8 4 4 6.32782 1.02895 0.01851 9 8 5 5 -0.24413 -0.03947 -0.00071 9 8 6 6 -0.42991 -0.06940 -0.00125 9 8 7 7 0.72672 0.11675 0.00210 9 8 8 1 -0.18679 -0.03020 -0.00054 9 8 8 2 -0.55909 -0.09034 -0.00162 9 8 8 3 -4.92639 -0.79563 -0.01431 9 8 8 4 0.20869 0.03367 0.00061 9 8 8 5 1.27121 0.20452 0.00368 9 8 8 6 2.20475 0.35442 0.00637 9 8 8 7 -0.12719 -0.02040 -0.00037 9 8 8 8 -11.96326 -1.91520 -0.03445 9 9 1 1 274.77564 44.82783 0.80629 9 9 2 1 -16.35926 -2.66728 -0.04797 9 9 2 2 1.74817 0.28486 0.00512 9 9 3 1 -6.89699 -1.12395 -0.02022 9 9 3 2 0.87297 0.14217 0.00256 9 9 3 3 0.60836 0.09903 0.00178 9 9 4 1 -6.11190 -0.99502 -0.01790 9 9 4 2 15.87195 2.58239 0.04645 9 9 4 3 11.92800 1.93972 0.03489 9 9 4 4 396.83685 64.46947 1.15957 9 9 5 1 2.64961 0.43012 0.00774 9 9 5 2 -0.39943 -0.06480 -0.00117 9 9 5 3 -0.23608 -0.03828 -0.00069 9 9 5 4 -5.35837 -0.86802 -0.01561 9 9 5 5 0.20964 0.03386 0.00061 9 9 6 1 0.03159 0.00512 0.00009 9 9 6 3 -0.03333 -0.00540 -0.00010 9 9 6 4 -0.40202 -0.06507 -0.00117 9 9 6 5 -0.08728 -0.01409 -0.00025 9 9 6 6 0.16567 0.02672 0.00048 9 9 7 1 52.02751 8.41921 0.15143 9 9 7 2 -5.30325 -0.85766 -0.01543 9 9 7 3 -3.03871 -0.49118 -0.00883 9 9 7 4 -60.31206 -9.73932 -0.17518 9 9 7 5 1.42141 0.22888 0.00412 9 9 7 6 -0.13893 -0.02235 -0.00040 9 9 7 7 23.16483 3.71823 0.06688 9 9 8 1 -1.49303 -0.24118 -0.00434 9 9 8 2 0.17507 0.02826 0.00051 9 9 8 3 0.17490 0.02822 0.00051 9 9 8 4 1.02691 0.16553 0.00298 9 9 8 5 -0.03178 -0.00511 -0.00009 9 9 8 6 -0.07991 -0.01283 -0.00023 9 9 8 7 -0.12949 -0.02075 -0.00037 9 9 8 8 0.32250 0.05158 0.00093 9 9 9 1 -72.32772 -11.67272 -0.20995 9 9 9 2 6.15608 0.99291 0.01786 9 9 9 3 1.83570 0.29593 0.00532 9 9 9 4 -7.59856 -1.22373 -0.02201 9 9 9 5 0.54027 0.08676 0.00156 9 9 9 6 -3.01828 -0.48431 -0.00871 9 9 9 7 8.51131 1.36249 0.02451 9 9 9 8 5.44126 0.86949 0.01564 9 9 9 9 339.63261 54.22190 0.97526 10 1 1 1 6.01222 0.99085 0.01782 10 2 1 1 -0.63422 -0.10446 -0.00188 10 2 2 1 -10.03585 -1.65196 -0.02971 10 2 2 2 -226.44980 -37.25227 -0.67003 10 3 2 2 25.98780 4.27298 0.07686 10 3 3 1 -0.37260 -0.06127 -0.00110 10 3 3 2 -3.47344 -0.57082 -0.01027 10 3 3 3 -8.73073 -1.43408 -0.02579 10 4 1 1 2.34855 0.38624 0.00695 10 4 2 2 6.03239 0.99088 0.01782 10 4 3 3 0.37231 0.06109 0.00110 10 4 4 1 -7.49985 -1.23083 -0.02214 10 4 4 2 0.20690 0.03393 0.00061 10 4 4 3 0.08230 0.01349 0.00024 10 4 4 4 -4.53414 -0.74255 -0.01336 10 5 1 1 -0.10682 -0.01752 -0.00032 10 5 2 2 -57.54713 -9.42560 -0.16953 10 5 3 3 -2.29736 -0.37590 -0.00676 10 5 4 4 -0.01487 -0.00243 -0.00004 10 5 5 1 -0.45735 -0.07463 -0.00134 10 5 5 2 -5.07210 -0.82714 -0.01488 10 5 5 3 -4.12664 -0.67262 -0.01210 10 5 5 4 0.34750 0.05658 0.00102 10 5 5 5 58.96081 9.57323 0.17219 10 6 1 1 0.04392 0.00720 0.00013 10 6 2 2 37.10551 6.07263 0.10922 10 6 3 3 -0.62455 -0.10211 -0.00184 10 6 4 4 -0.03257 -0.00532 -0.00010 10 6 5 5 -46.68808 -7.57450 -0.13624 10 6 6 1 -0.89172 -0.14527 -0.00261 10 6 6 2 -6.48319 -1.05556 -0.01899 10 6 6 3 -9.25363 -1.50587 -0.02709 10 6 6 4 1.00298 0.16306 0.00293 10 6 6 5 114.49017 18.55960 0.33382 10 6 6 6 -78.29110 -12.68135 -0.22809 10 7 1 1 1.75797 0.28738 0.00517 10 7 2 2 -7.89315 -1.28874 -0.02318 10 7 3 3 -0.04475 -0.00730 -0.00013 10 7 4 4 1.84534 0.30039 0.00540 10 7 5 5 -3.06901 -0.49673 -0.00893 10 7 6 6 -5.12008 -0.82738 -0.01488 10 7 7 1 -3.36927 -0.54632 -0.00983 10 7 7 2 0.47883 0.07759 0.00140 10 7 7 3 0.68655 0.11120 0.00200 10 7 7 4 7.58994 1.22810 0.02209 10 7 7 5 0.38505 0.06213 0.00112 10 7 7 6 0.09904 0.01597 0.00029 10 7 7 7 26.97134 4.33792 0.07802 10 8 1 1 0.09265 0.01512 0.00027 10 8 2 2 -0.14804 -0.02413 -0.00043 10 8 3 3 3.58501 0.58370 0.01050 10 8 4 4 0.18160 0.02951 0.00053 10 8 5 5 1.80550 0.29171 0.00525 10 8 6 6 5.95999 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37 9.11654 0.00555 0.00010 57 57 48 38 -4.05406 -0.00238 -0.00004 57 57 48 41 4.77394 0.00266 0.00005 57 57 48 42 10.52249 0.00563 0.00010 57 57 48 43 21.54840 0.01147 0.00021 57 57 48 44 -7.47733 -0.00394 -0.00007 57 57 48 45 -6.80426 -0.00347 -0.00006 57 57 48 48 14.25368 0.00597 0.00011 57 57 49 18 -3.58102 -0.00231 -0.00004 57 57 49 21 7.15901 0.00455 0.00008 57 57 49 24 5.42151 0.00328 0.00006 57 57 49 35 7.97971 0.00420 0.00008 57 57 49 40 4.88755 0.00240 0.00004 57 57 49 42 -8.13381 -0.00368 -0.00007 57 57 49 43 -17.56492 -0.00791 -0.00014 57 57 49 44 -10.29048 -0.00459 -0.00008 57 57 49 45 13.89962 0.00599 0.00011 57 57 49 49 10.11484 0.00303 0.00005 57 57 50 15 5.05357 0.00310 0.00006 57 57 50 19 -3.46279 -0.00209 -0.00004 57 57 50 20 5.10927 0.00308 0.00006 57 57 50 22 12.66910 0.00736 0.00013 57 57 50 24 10.31206 0.00585 0.00011 57 57 50 25 -7.60865 -0.00431 -0.00008 57 57 50 26 3.69423 0.00209 0.00004 57 57 50 28 39.84022 0.02205 0.00040 57 57 50 29 5.04248 0.00274 0.00005 57 57 50 30 6.54073 0.00344 0.00006 57 57 50 32 -5.14806 -0.00261 -0.00005 57 57 50 33 5.06365 0.00256 0.00005 57 57 50 37 -21.25666 -0.01025 -0.00018 57 57 50 38 7.40356 0.00344 0.00006 57 57 50 39 11.23308 0.00518 0.00009 57 57 50 40 -12.36362 -0.00567 -0.00010 57 57 50 41 -11.63894 -0.00515 -0.00009 57 57 50 42 13.00740 0.00551 0.00010 57 57 50 45 14.37525 0.00580 0.00010 57 57 50 47 -14.42215 -0.00507 -0.00009 57 57 50 50 92.29790 0.02426 0.00044 57 57 51 14 -17.33264 -0.01026 -0.00018 57 57 51 16 5.52268 0.00326 0.00006 57 57 51 21 4.61716 0.00265 0.00005 57 57 51 24 6.05137 0.00331 0.00006 57 57 51 27 -16.87896 -0.00915 -0.00016 57 57 51 28 8.65724 0.00462 0.00008 57 57 51 34 12.57782 0.00600 0.00011 57 57 51 35 -8.83976 -0.00420 -0.00008 57 57 51 36 4.96704 0.00234 0.00004 57 57 51 37 -9.22351 -0.00429 -0.00008 57 57 51 38 -10.22974 -0.00458 -0.00008 57 57 51 40 -12.58885 -0.00557 -0.00010 57 57 51 41 7.93746 0.00338 0.00006 57 57 51 42 14.51911 0.00593 0.00011 57 57 51 43 51.29373 0.02085 0.00038 57 57 51 44 17.60968 0.00709 0.00013 57 57 51 45 -35.48720 -0.01381 -0.00025 57 57 51 46 10.37604 0.00384 0.00007 57 57 51 48 15.50895 0.00496 0.00009 57 57 51 49 -23.93565 -0.00648 -0.00012 57 57 51 50 8.88495 0.00225 0.00004 57 57 51 51 116.60659 0.02849 0.00051 57 57 52 19 5.61344 0.00324 0.00006 57 57 52 22 -5.59194 -0.00312 -0.00006 57 57 52 23 -7.66925 -0.00426 -0.00008 57 57 52 24 13.89428 0.00756 0.00014 57 57 52 25 7.83348 0.00425 0.00008 57 57 52 26 4.66761 0.00253 0.00005 57 57 52 27 7.30866 0.00394 0.00007 57 57 52 28 -22.46331 -0.01192 -0.00021 57 57 52 35 5.70362 0.00270 0.00005 57 57 52 36 7.57007 0.00354 0.00006 57 57 52 37 16.75941 0.00775 0.00014 57 57 52 38 -14.41108 -0.00642 -0.00012 57 57 52 39 -7.14992 -0.00316 -0.00006 57 57 52 40 -13.74412 -0.00605 -0.00011 57 57 52 41 -16.05808 -0.00681 -0.00012 57 57 52 42 -6.54861 -0.00266 -0.00005 57 57 52 43 8.64792 0.00350 0.00006 57 57 52 44 -5.59271 -0.00224 -0.00004 57 57 52 45 7.63778 0.00296 0.00005 57 57 52 50 -25.52100 -0.00643 -0.00012 57 57 52 52 60.30765 0.01458 0.00026 57 57 53 14 -5.53933 -0.00293 -0.00005 57 57 53 19 5.96913 0.00310 0.00006 57 57 53 21 -8.27360 -0.00424 -0.00008 57 57 53 26 6.62500 0.00322 0.00006 57 57 53 27 11.12435 0.00539 0.00010 57 57 53 28 -21.60346 -0.01029 -0.00019 57 57 53 34 13.55107 0.00578 0.00010 57 57 53 35 -13.83922 -0.00588 -0.00011 57 57 53 37 15.84183 0.00658 0.00012 57 57 53 38 -10.77356 -0.00431 -0.00008 57 57 53 39 -6.74982 -0.00268 -0.00005 57 57 53 42 11.27220 0.00411 0.00007 57 57 53 43 11.79334 0.00428 0.00008 57 57 53 44 -8.33656 -0.00300 -0.00005 57 57 53 45 -7.98051 -0.00277 -0.00005 57 57 53 46 -17.90590 -0.00593 -0.00011 57 57 53 47 9.55503 0.00289 0.00005 57 57 53 50 -35.35552 -0.00800 -0.00014 57 57 53 51 31.19082 0.00681 0.00012 57 57 53 52 20.95352 0.00455 0.00008 57 57 53 53 57.94076 0.01129 0.00020 57 57 54 14 7.33276 0.00352 0.00006 57 57 54 23 -6.54084 -0.00296 -0.00005 57 57 54 24 10.28015 0.00455 0.00008 57 57 54 25 7.06369 0.00313 0.00006 57 57 54 26 12.56554 0.00554 0.00010 57 57 54 27 -56.01818 -0.02460 -0.00044 57 57 54 28 -6.18581 -0.00267 -0.00005 57 57 54 31 -9.76651 -0.00391 -0.00007 57 57 54 32 -5.88451 -0.00233 -0.00004 57 57 54 34 -44.12174 -0.01706 -0.00031 57 57 54 35 38.53940 0.01485 0.00027 57 57 54 37 13.19739 0.00497 0.00009 57 57 54 41 -10.06019 -0.00347 -0.00006 57 57 54 51 -74.69036 -0.01479 -0.00027 57 57 54 52 17.25254 0.00340 0.00006 57 57 54 53 -58.53222 -0.01035 -0.00019 57 57 54 54 244.26035 0.03918 0.00070 57 57 55 16 -7.47650 -0.00296 -0.00005 57 57 55 18 8.98260 0.00350 0.00006 57 57 55 19 6.24080 0.00243 0.00004 57 57 55 20 10.80366 0.00420 0.00008 57 57 55 21 -18.18916 -0.00699 -0.00013 57 57 55 22 -8.38918 -0.00315 -0.00006 57 57 55 26 20.11228 0.00734 0.00013 57 57 55 27 38.01498 0.01381 0.00025 57 57 55 34 17.12679 0.00548 0.00010 57 57 55 35 -11.30298 -0.00360 -0.00006 57 57 55 37 -13.27823 -0.00414 -0.00007 57 57 55 42 -13.58484 -0.00372 -0.00007 57 57 55 43 -13.93020 -0.00380 -0.00007 57 57 55 44 14.16562 0.00382 0.00007 57 57 55 45 -9.61396 -0.00251 -0.00005 57 57 55 48 -20.29665 -0.00435 -0.00008 57 57 55 52 13.66945 0.00223 0.00004 57 57 55 53 16.06320 0.00235 0.00004 57 57 55 54 -61.94456 -0.00822 -0.00015 57 57 55 55 84.43204 0.00926 0.00017 57 57 56 14 -19.28657 -0.00617 -0.00011 57 57 56 16 7.84353 0.00250 0.00005 57 57 56 18 7.25195 0.00228 0.00004 57 57 56 23 20.18342 0.00609 0.00011 57 57 56 24 -38.26774 -0.01130 -0.00020 57 57 56 26 11.21989 0.00330 0.00006 57 57 56 27 -123.11045 -0.03603 -0.00065 57 57 56 31 -23.17583 -0.00619 -0.00011 57 57 56 32 -8.09348 -0.00213 -0.00004 57 57 56 34 -41.96681 -0.01081 -0.00019 57 57 56 35 32.02047 0.00822 0.00015 57 57 56 36 -22.30537 -0.00567 -0.00010 57 57 56 38 30.36908 0.00734 0.00013 57 57 56 40 12.20066 0.00291 0.00005 57 57 56 41 19.66249 0.00453 0.00008 57 57 56 44 25.46842 0.00554 0.00010 57 57 56 45 -16.92614 -0.00356 -0.00006 57 57 56 47 -11.98655 -0.00219 -0.00004 57 57 56 49 -18.28098 -0.00267 -0.00005 57 57 56 50 -23.43114 -0.00321 -0.00006 57 57 56 52 -57.40913 -0.00753 -0.00014 57 57 56 53 -40.30080 -0.00475 -0.00009 57 57 56 54 175.06476 0.01871 0.00034 57 57 56 55 -99.97473 -0.00884 -0.00016 57 57 56 56 441.48643 0.03145 0.00057 57 57 57 14 -27.09293 -0.00738 -0.00013 57 57 57 16 14.09615 0.00383 0.00007 57 57 57 18 -14.34644 -0.00384 -0.00007 57 57 57 21 15.89625 0.00420 0.00008 57 57 57 23 -23.20276 -0.00597 -0.00011 57 57 57 24 53.53788 0.01347 0.00024 57 57 57 25 25.75945 0.00647 0.00012 57 57 57 27 -115.32288 -0.02875 -0.00052 57 57 57 28 -12.59809 -0.00309 -0.00006 57 57 57 34 -38.76772 -0.00851 -0.00015 57 57 57 35 34.06914 0.00745 0.00013 57 57 57 36 12.84026 0.00278 0.00005 57 57 57 37 12.52678 0.00268 0.00005 57 57 57 38 -22.53424 -0.00464 -0.00008 57 57 57 41 -13.84393 -0.00271 -0.00005 57 57 57 44 -32.16040 -0.00596 -0.00011 57 57 57 47 26.75373 0.00417 0.00008 57 57 57 48 19.28303 0.00284 0.00005 57 57 57 51 69.44308 0.00780 0.00014 57 57 57 52 46.26235 0.00517 0.00009 57 57 57 54 155.47536 0.01416 0.00025 57 57 57 55 -74.54992 -0.00561 -0.00010 57 57 57 56 165.47915 0.01004 0.00018 57 57 57 57 441.23856 0.02281 0.00041 Num. of 4th derivatives larger than 0.371D-04: 69203 over 487635 ================================================== Input for POLYMODE ================================================== ***************** cut here for POLYMODE input ***************** 57, 1, 57,***,***, 0,***, 5, 0 SCF-CI Input generated by DiNa 1, 1, 0.307098D-07 / 2, 2, 0.583057D-07 / 3, 3, 0.138290D-06 / 4, 4, 0.295645D-06 / 5, 5, 0.436377D-06 / 6, 6, 0.671677D-06 / 7, 7, 0.685790D-06 / 8, 8, 0.793860D-06 / 9, 9, 0.103309D-05 / 10,10, 0.201465D-05 / 11,11, 0.254198D-05 / 12,12, 0.362667D-05 / 13,13, 0.441793D-05 / 14,14, 0.506154D-05 / 15,15, 0.525922D-05 / 16,16, 0.535874D-05 / 17,17, 0.635087D-05 / 18,18, 0.737011D-05 / 19,19, 0.750839D-05 / 20,20, 0.773659D-05 / 21,21, 0.899557D-05 / 22,22, 0.944515D-05 / 23,23, 0.983267D-05 / 24,24, 0.998107D-05 / 25,25, 0.108653D-04 / 26,26, 0.109339D-04 / 27,27, 0.115126D-04 / 28,28, 0.126631D-04 / 29,29, 0.145176D-04 / 30,30, 0.155886D-04 / 31,31, 0.166101D-04 / 32,32, 0.169023D-04 / 33,33, 0.171055D-04 / 34,34, 0.172078D-04 / 35,35, 0.187811D-04 / 36,36, 0.189434D-04 / 37,37, 0.208544D-04 / 38,38, 0.218175D-04 / 39,39, 0.219099D-04 / 40,40, 0.219825D-04 / 41,41, 0.232628D-04 / 42,42, 0.234907D-04 / 43,43, 0.235277D-04 / 44,44, 0.236415D-04 / 45,45, 0.937943D-04 / 46,46, 0.938396D-04 / 47,47, 0.942802D-04 / 48,48, 0.945687D-04 / 49,49, 0.948294D-04 / 50,50, 0.951790D-04 / 51,51, 0.958577D-04 / 52,52, 0.967665D-04 / 53,53, 0.970766D-04 / 54,54, 0.981966D-04 / 55,55, 0.985863D-04 / 56,56, 0.987860D-04 / 57,57, 0.990265D-04 / 3, 4, 4, -.355561D-09 / 4, 4, 4, -.172973D-09 / 3, 3, 5, -.241316D-09 / 5, 5, 5, -.135191D-09 / 4, 4, 6, 0.242282D-09 / 4, 5, 6, -.504343D-09 / 5, 5, 6, -.492511D-09 / 1, 6, 6, -.436056D-09 / 2, 6, 6, 0.641702D-09 / 4, 6, 6, -.599843D-09 / 5, 6, 6, -.470177D-09 / 6, 6, 6, -.908935D-09 / 5, 5, 7, 0.349970D-09 / 6, 7, 7, 0.503600D-09 / 7, 7, 7, 0.165898D-09 / 2, 2, 8, 0.348175D-09 / 4, 4, 8, 0.383113D-09 / 5, 5, 8, 0.270079D-09 / 2, 6, 8, -.614480D-09 / 4, 6, 8, 0.592698D-09 / 5, 6, 8, 0.893266D-09 / 6, 6, 8, 0.158991D-08 / 2, 7, 8, -.620100D-09 / 4, 7, 8, 0.746097D-09 / 5, 7, 8, -.537037D-09 / 7, 7, 8, 0.578913D-09 / 1, 8, 8, 0.262134D-09 / 2, 8, 8, -.465464D-09 / 3, 8, 8, 0.592335D-09 / 5, 8, 8, -.248658D-08 / 6, 8, 8, -.159649D-08 / 7, 8, 8, 0.128881D-08 / 8, 8, 8, 0.153278D-08 / 1, 1, 9, -.470439D-09 / 3, 3, 9, -.286091D-09 / 5, 6, 9, -.111581D-08 / 6, 6, 9, 0.518000D-09 / 5, 7, 9, 0.548844D-09 / 7, 7, 9, 0.491450D-09 / 1, 8, 9, 0.521558D-09 / 2, 8, 9, -.657092D-09 / 8, 8, 9, -.420829D-09 / 1, 9, 9, -.398691D-09 / 2, 9, 9, -.301753D-09 / 7, 9, 9, -.243608D-09 / 9, 9, 9, 0.443461D-09 / 1, 2,10, -.895755D-09 / 2, 2,10, 0.718279D-09 / 4, 4,10, 0.389618D-09 / 5, 5,10, 0.456715D-09 / 1, 6,10, -.767516D-09 / 2, 6,10, 0.139742D-08 / 3, 6,10, -.781057D-09 / 5, 6,10, 0.599911D-09 / 6, 6,10, -.425633D-09 / 2, 7,10, 0.139865D-08 / 4, 7,10, -.746693D-09 / 7, 7,10, 0.855832D-09 / 3, 8,10, 0.523247D-09 / 5, 8,10, -.607098D-09 / 6, 8,10, -.576085D-09 / 8, 8,10, -.241893D-09 / 1,10,10, 0.519192D-09 / 2,10,10, 0.269142D-09 / 4,10,10, 0.331333D-09 / 6,10,10, 0.547201D-09 / 7,10,10, 0.745889D-09 / 8,10,10, -.561611D-09 / 10,10,10, -.302697D-09 / 1, 3,11, -.106854D-08 / 2, 3,11, 0.760498D-09 / 3, 3,11, -.309547D-09 / 1, 4,11, 0.608418D-09 / 2, 4,11, -.618336D-09 / 1, 5,11, 0.123966D-08 / 2, 5,11, -.142990D-08 / 3, 6,11, -.578999D-09 / 5, 6,11, 0.971556D-09 / 1, 8,11, -.620574D-09 / 2, 8,11, 0.583185D-09 / 5, 8,11, 0.731348D-09 / 6, 8,11, 0.905331D-09 / 9, 9,11, -.409343D-09 / 1,10,11, 0.567495D-09 / 2,10,11, -.738236D-09 / 4,10,11, 0.593702D-09 / 6,10,11, 0.175725D-08 / 8,10,11, 0.514417D-09 / 9,10,11, 0.515280D-09 / 10,10,11, 0.540387D-09 / 2,11,11, -.283502D-09 / 4,11,11, 0.282251D-09 / 5,11,11, 0.641823D-09 / 6,11,11, 0.106192D-08 / 8,11,11, -.974234D-09 / 10,11,11, 0.291574D-09 / 1, 1,12, 0.586146D-09 / 2, 2,12, 0.116181D-08 / 3, 3,12, 0.127039D-08 / 2, 4,12, -.493770D-09 / 4, 4,12, 0.789035D-09 / 1, 5,12, 0.572311D-09 / 5, 5,12, 0.578060D-09 / 3, 6,12, 0.101161D-08 / 4, 6,12, 0.688527D-09 / 6, 6,12, 0.509826D-09 / 1, 7,12, 0.120777D-08 / 2, 7,12, 0.145681D-08 / 3, 7,12, -.629444D-09 / 4, 7,12, 0.893683D-09 / 5, 7,12, 0.544243D-09 / 6, 7,12, 0.100554D-08 / 7, 7,12, 0.105796D-08 / 1, 8,12, 0.534443D-09 / 2, 8,12, -.108969D-08 / 4, 8,12, 0.992697D-09 / 5, 8,12, 0.727878D-09 / 6, 8,12, 0.101237D-08 / 7, 8,12, 0.478570D-09 / 8, 8,12, 0.143836D-08 / 2, 9,12, -.998739D-09 / 3, 9,12, 0.109682D-08 / 5, 9,12, 0.805475D-09 / 7, 9,12, -.153005D-08 / 8, 9,12, -.967954D-09 / 9, 9,12, -.268434D-09 / 2,10,12, 0.766597D-09 / 3,10,12, -.132771D-08 / 5,10,12, -.697200D-09 / 6,10,12, -.110374D-08 / 7,10,12, 0.154331D-08 / 8,10,12, 0.269365D-08 / 10,10,12, -.255717D-09 / 1,11,12, -.101318D-08 / 2,11,12, 0.148259D-08 / 4,11,12, -.115121D-08 / 5,11,12, 0.744789D-09 / 6,11,12, -.390438D-08 / 7,11,12, -.177087D-08 / 8,11,12, -.826651D-09 / 9,11,12, 0.975936D-09 / 10,11,12, 0.334546D-08 / 11,11,12, -.364862D-08 / 2,12,12, -.326241D-09 / 3,12,12, -.280529D-09 / 5,12,12, -.220864D-08 / 6,12,12, 0.827245D-09 / 7,12,12, 0.176265D-08 / 8,12,12, -.283452D-08 / 9,12,12, 0.356683D-08 / 10,12,12, -.556040D-08 / 11,12,12, 0.705758D-09 / 12,12,12, -.294362D-08 / 2, 2,13, 0.382812D-09 / 1, 3,13, -.852027D-09 / 2, 3,13, -.489030D-09 / 3, 3,13, 0.706793D-09 / 2, 5,13, 0.798201D-09 / 5, 5,13, 0.642177D-09 / 3, 6,13, 0.156822D-08 / 6, 6,13, 0.486117D-09 / 1, 7,13, 0.672402D-09 / 2, 7,13, 0.177148D-08 / 3, 7,13, 0.599056D-09 / 5, 7,13, 0.104473D-08 / 7, 7,13, 0.931184D-09 / 1, 8,13, -.138218D-08 / 2, 8,13, 0.100755D-08 / 4, 8,13, -.870345D-09 / 6, 8,13, -.953190D-09 / 8, 8,13, -.630828D-09 / 1, 9,13, -.612531D-09 / 2, 9,13, -.210708D-08 / 4, 9,13, -.544311D-09 / 6, 9,13, 0.954828D-09 / 7, 9,13, -.312788D-08 / 8, 9,13, 0.144136D-08 / 9, 9,13, -.369362D-09 / 1,10,13, -.247133D-08 / 2,10,13, 0.135639D-08 / 3,10,13, -.748522D-09 / 4,10,13, -.192664D-08 / 6,10,13, -.977857D-09 / 7,10,13, -.345397D-08 / 8,10,13, -.161706D-08 / 9,10,13, 0.175855D-08 / 10,10,13, -.658683D-09 / 4,11,13, 0.495899D-09 / 7,11,13, 0.917091D-09 / 8,11,13, 0.105527D-08 / 10,11,13, -.500587D-09 / 11,11,13, 0.848985D-09 / 1,12,13, 0.111288D-08 / 2,12,13, -.778417D-09 / 4,12,13, -.127209D-08 / 5,12,13, 0.733855D-09 / 6,12,13, 0.533688D-08 / 7,12,13, -.137346D-08 / 8,12,13, 0.449743D-08 / 9,12,13, 0.518885D-08 / 10,12,13, 0.217500D-08 / 11,12,13, -.798978D-08 / 12,12,13, -.322643D-08 / 2,13,13, -.590623D-09 / 4,13,13, -.155849D-08 / 5,13,13, -.208235D-08 / 6,13,13, 0.407426D-09 / 8,13,13, -.108486D-08 / 9,13,13, 0.378504D-08 / 10,13,13, -.457469D-08 / 11,13,13, 0.289454D-08 / 12,13,13, -.916973D-08 / 13,13,13, 0.191064D-08 / 2, 2,14, -.764265D-09 / 3, 3,14, -.322343D-09 / 2, 4,14, 0.482509D-09 / 3, 4,14, 0.685024D-09 / 4, 4,14, 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-.237377D-01 / 48,58,20, 0.136106D+00 / 48,58,21, 0.428540D+00 / 48,58,22, -.238313D+00 / 48,58,23, 0.445411D-01 / 48,58,24, 0.139550D-01 / 48,58,25, 0.170818D-01 / 48,58,26, 0.804751D-01 / 48,58,27, 0.352726D+00 / 48,58,28, -.362247D+00 / 48,58,29, -.192539D+00 / 48,58,30, 0.242416D+00 / 48,58,31, 0.336999D-01 / 48,58,32, 0.247709D-01 / 48,58,33, 0.231391D-01 / 48,58,34, 0.186340D+00 / 48,58,35, -.963031D-01 / 48,58,36, 0.705264D-01 / 48,58,37, -.397043D-02 / 48,58,38, 0.871837D-01 / 48,58,39, -.193029D-01 / 48,58,40, -.499602D-01 / 48,58,42, -.136030D-01 / 48,58,43, 0.735334D-01 / 48,58,44, -.893375D-02 / 48,58,45, -.202654D-02 / 48,58,46, -.248381D-02 / 48,58,47, 0.184827D-02 / 49,58, 1, 0.699187D-01 / 49,58, 2, 0.139355D-02 / 49,58, 3, 0.725909D-01 / 49,58, 4, -.324335D+00 / 49,58, 5, 0.181825D+00 / 49,58, 6, -.148103D-02 / 49,58, 7, 0.345145D+00 / 49,58, 8, -.267440D-01 / 49,58, 9, -.830041D-01 / 49,58,10, -.316929D-01 / 49,58,11, 0.619230D-02 / 49,58,12, -.381303D-01 / 49,58,13, 0.845946D-01 / 49,58,14, -.433469D-01 / 49,58,15, -.215207D+00 / 49,58,16, -.546066D-01 / 49,58,17, -.813506D-01 / 49,58,18, 0.315508D-01 / 49,58,19, 0.171557D-01 / 49,58,20, 0.943974D-01 / 49,58,21, 0.472515D-01 / 49,58,22, -.621177D-01 / 49,58,23, 0.203038D+00 / 49,58,24, -.333981D+00 / 49,58,25, -.628081D-01 / 49,58,26, -.123945D+00 / 49,58,27, -.506815D-01 / 49,58,28, -.254964D-02 / 49,58,29, 0.998944D-02 / 49,58,30, -.284826D-01 / 49,58,31, -.324295D+00 / 49,58,32, 0.162562D+00 / 49,58,33, 0.190241D-01 / 49,58,34, -.120149D-01 / 49,58,35, -.174713D-02 / 49,58,36, -.345643D-02 / 49,58,37, -.480069D-01 / 49,58,38, 0.651352D-02 / 49,58,39, 0.125733D-01 / 49,58,40, 0.159438D-01 / 49,58,41, -.666958D-02 / 49,58,42, 0.767384D-02 / 49,58,43, -.118084D-01 / 49,58,44, -.647313D-01 / 50,58, 1, -.405837D-01 / 50,58, 2, 0.374817D-01 / 50,58, 3, -.102000D-01 / 50,58, 4, -.182555D-01 / 50,58, 5, -.258350D-01 / 50,58, 6, -.436768D-01 / 50,58, 7, 0.132991D-01 / 50,58, 8, 0.587929D-01 / 50,58, 9, -.251543D-01 / 50,58,10, 0.255700D-01 / 50,58,11, 0.748940D-01 / 50,58,12, -.211649D-01 / 50,58,13, -.186163D-01 / 50,58,14, -.103255D+00 / 50,58,15, -.167416D-01 / 50,58,16, 0.225179D-01 / 50,58,17, -.361378D-01 / 50,58,18, 0.117373D+00 / 50,58,19, 0.448415D-01 / 50,58,20, -.110898D+00 / 50,58,21, 0.320919D+00 / 50,58,22, 0.190710D+00 / 50,58,23, -.761803D-01 / 50,58,24, 0.630467D-01 / 50,58,25, -.228720D-01 / 50,58,26, -.643189D-01 / 50,58,27, -.362043D+00 / 50,58,28, -.253966D+00 / 50,58,29, 0.250713D+00 / 50,58,30, 0.339867D+00 / 50,58,31, -.342468D-01 / 50,58,32, -.273017D-01 / 50,58,33, -.171402D+00 / 50,58,34, -.176143D+00 / 50,58,35, 0.141276D+00 / 50,58,36, 0.109239D+00 / 50,58,37, -.383909D-02 / 50,58,38, -.328379D-01 / 50,58,39, -.851704D-01 / 50,58,40, 0.846174D-01 / 50,58,41, -.916320D-01 / 50,58,42, -.250836D-01 / 50,58,43, 0.112770D+00 / 50,58,44, -.106208D-01 / 50,58,45, -.277663D-02 / 50,58,46, -.214198D-02 / 50,58,47, -.169666D-02 / 51,58, 1, -.580208D-02 / 51,58, 2, -.376788D-01 / 51,58, 3, -.711743D-01 / 51,58, 4, -.355755D-01 / 51,58, 5, -.260092D-01 / 51,58, 6, -.149265D-01 / 51,58, 7, 0.294309D-01 / 51,58, 8, -.190719D-01 / 51,58, 9, -.165319D-01 / 51,58,10, 0.314645D-01 / 51,58,11, -.135935D-01 / 51,58,12, 0.654516D-01 / 51,58,13, 0.627301D-02 / 51,58,14, -.560556D-01 / 51,58,15, 0.414281D-01 / 51,58,16, -.445895D-01 / 51,58,17, -.127323D-02 / 51,58,18, -.145599D-02 / 51,58,20, 0.449373D-01 / 51,58,21, 0.352689D-01 / 51,58,22, -.298136D-01 / 51,58,23, -.104972D+00 / 51,58,24, -.263910D+00 / 51,58,25, -.967280D-01 / 51,58,26, -.162295D+00 / 51,58,27, 0.208056D-01 / 51,58,28, -.160425D-02 / 51,58,30, 0.180026D-01 / 51,58,31, 0.363425D-01 / 51,58,32, -.693438D+00 / 51,58,33, 0.831884D-01 / 51,58,34, 0.884942D-01 / 51,58,35, 0.404421D-01 / 51,58,36, -.136365D-01 / 51,58,37, 0.134883D+00 / 51,58,38, -.635506D-01 / 51,58,39, -.465543D-01 / 51,58,40, -.799260D-01 / 51,58,41, -.930015D-02 / 51,58,43, -.953934D-02 / 51,58,44, 0.718218D-01 / 51,58,45, 0.608603D-02 / 51,58,46, -.579634D-02 / 51,58,49, 0.744954D-02 / 52,58, 1, 0.826003D-01 / 52,58, 2, -.431508D-01 / 52,58, 3, 0.443908D-01 / 52,58, 4, 0.188591D-01 / 52,58, 5, 0.167497D-01 / 52,58, 6, 0.490845D-01 / 52,58, 7, -.137550D-02 / 52,58, 8, 0.167795D-01 / 52,58, 9, 0.528734D-01 / 52,58,10, 0.209025D-01 / 52,58,11, 0.783267D-01 / 52,58,12, 0.229440D-01 / 52,58,13, -.118909D+00 / 52,58,14, -.158196D+00 / 52,58,15, -.342980D-01 / 52,58,16, -.512953D-01 / 52,58,17, -.636623D-01 / 52,58,18, -.153520D-02 / 52,58,19, 0.110246D-01 / 52,58,20, -.778828D-01 / 52,58,21, 0.571560D-02 / 52,58,22, 0.211855D+00 / 52,58,23, 0.133393D-01 / 52,58,24, -.917222D-02 / 52,58,25, 0.102283D-01 / 52,58,26, 0.710717D-02 / 52,58,27, -.415894D-01 / 52,58,28, -.209892D-02 / 52,58,30, -.441485D-01 / 52,58,31, 0.276581D-01 / 52,58,32, 0.100285D+00 / 52,58,33, 0.125638D+00 / 52,58,34, 0.453410D+00 / 52,58,35, 0.538824D+00 / 52,58,36, 0.136548D-01 / 52,58,37, 0.756903D-02 / 52,58,38, 0.247379D-01 / 52,58,39, 0.179643D-01 / 52,58,40, -.159646D-01 / 52,58,41, -.520954D+00 / 52,58,42, -.290366D-02 / 52,58,43, -.729928D-01 / 52,58,44, 0.126245D-01 / 52,58,45, -.594691D-02 / 52,58,46, -.630822D-02 / 52,58,47, -.228279D-01 / 52,58,48, -.599452D-02 / 52,58,50, 0.282381D-02 / 53,58, 1, 0.685289D-02 / 53,58, 2, -.825634D-02 / 53,58, 3, -.100656D-02 / 53,58, 4, 0.353714D-02 / 53,58, 5, 0.258163D-01 / 53,58, 6, 0.418949D-01 / 53,58, 7, -.134158D-01 / 53,58, 8, -.465183D-01 / 53,58, 9, -.989709D-02 / 53,58,10, 0.431384D-01 / 53,58,11, 0.672038D-02 / 53,58,12, -.605564D-01 / 53,58,13, 0.305352D-02 / 53,58,14, -.300085D-02 / 53,58,15, 0.171825D-01 / 53,58,16, -.993238D-01 / 53,58,17, 0.329596D-01 / 53,58,18, -.275643D-01 / 53,58,19, 0.879783D-01 / 53,58,20, -.907896D-02 / 53,58,21, 0.595262D-02 / 53,58,22, 0.872661D-02 / 53,58,23, -.560157D-02 / 53,58,24, 0.565827D-02 / 53,58,25, 0.958950D-01 / 53,58,26, -.528047D-01 / 53,58,27, -.195039D-01 / 53,58,28, -.306511D+00 / 53,58,29, 0.179982D-02 / 53,58,30, -.127944D+00 / 53,58,31, 0.561539D-01 / 53,58,32, 0.314774D-01 / 53,58,33, 0.415205D+00 / 53,58,34, -.961883D-01 / 53,58,35, -.951951D-02 / 53,58,36, 0.275883D+00 / 53,58,37, 0.828507D-02 / 53,58,38, -.919778D-01 / 53,58,39, 0.153593D+00 / 53,58,40, -.174619D-01 / 53,58,41, -.249589D-01 / 53,58,42, -.119626D+00 / 53,58,43, 0.555082D+00 / 53,58,44, -.443745D-01 / 53,58,45, -.126767D-01 / 53,58,46, -.120962D-01 / 53,58,47, 0.729032D-02 / 53,58,48, 0.341075D-02 / 53,58,52, -.106000D-01 / 54,58, 1, 0.296486D-01 / 54,58, 2, 0.634875D-01 / 54,58, 3, -.200992D-01 / 54,58, 4, 0.123330D+00 / 54,58, 5, -.322334D-01 / 54,58, 6, -.180013D-02 / 54,58, 7, -.723085D-01 / 54,58, 8, 0.110974D-01 / 54,58, 9, -.252741D-02 / 54,58,10, -.257964D-01 / 54,58,11, 0.110861D-02 / 54,58,12, -.165841D-01 / 54,58,13, 0.185312D-01 / 54,58,14, -.179465D-01 / 54,58,15, -.549100D-01 / 54,58,16, -.196855D-01 / 54,58,17, -.236042D-01 / 54,58,18, -.353725D-02 / 54,58,19, 0.504143D-02 / 54,58,20, 0.311568D-01 / 54,58,21, 0.131055D-01 / 54,58,22, -.202277D-01 / 54,58,23, -.923825D-02 / 54,58,24, -.151634D+00 / 54,58,25, -.600215D-01 / 54,58,26, -.117279D+00 / 54,58,27, 0.999036D-02 / 54,58,28, -.406252D-02 / 54,58,29, 0.353945D-02 / 54,58,30, -.173661D-01 / 54,58,31, 0.869771D-01 / 54,58,32, -.374574D-01 / 54,58,33, 0.545389D-02 / 54,58,35, 0.171535D-01 / 54,58,36, -.206121D-02 / 54,58,37, -.335426D+00 / 54,58,38, -.127757D-01 / 54,58,39, 0.112021D-01 / 54,58,40, -.143714D-02 / 54,58,41, -.158631D-01 / 54,58,42, 0.323040D+00 / 54,58,43, 0.147252D-01 / 54,58,44, -.642545D+00 / 54,58,49, -.159643D-01 / 54,58,51, 0.181097D-02 / 55,58, 1, -.205173D-01 / 55,58, 2, 0.951947D-02 / 55,58, 3, 0.174808D-01 / 55,58, 4, 0.871607D-02 / 55,58, 5, -.271153D-01 / 55,58, 6, 0.467984D-01 / 55,58, 7, 0.178974D-01 / 55,58, 8, 0.120675D-01 / 55,58, 9, -.129094D-01 / 55,58,10, -.240333D-01 / 55,58,11, -.457044D-02 / 55,58,12, 0.620036D-01 / 55,58,13, 0.265888D-01 / 55,58,14, 0.231923D-01 / 55,58,15, 0.226398D-01 / 55,58,16, -.650341D-01 / 55,58,17, -.753918D-01 / 55,58,18, -.267683D-01 / 55,58,19, 0.604197D-02 / 55,58,20, -.561648D-01 / 55,58,21, 0.190067D+00 / 55,58,22, 0.265687D-01 / 55,58,23, -.335725D-01 / 55,58,24, 0.228649D-01 / 55,58,25, -.342600D-01 / 55,58,26, -.211361D-01 / 55,58,27, -.203429D+00 / 55,58,28, 0.236475D-01 / 55,58,29, 0.102273D-01 / 55,58,30, 0.149102D+00 / 55,58,31, -.529993D-02 / 55,58,32, -.248805D-01 / 55,58,33, -.106310D+00 / 55,58,34, -.105032D+00 / 55,58,35, -.189537D-01 / 55,58,36, -.565014D-02 / 55,58,37, -.239027D-01 / 55,58,38, -.241677D-01 / 55,58,39, -.201206D+00 / 55,58,40, 0.140824D+00 / 55,58,41, 0.638188D-01 / 55,58,42, 0.230357D-01 / 55,58,43, -.488529D-01 / 55,58,44, -.750014D-02 / 55,58,45, 0.117537D-02 / 55,58,46, 0.123393D-02 / 55,58,49, -.139530D-02 / 55,58,50, 0.105771D-01 / 55,58,52, 0.222797D-02 / 55,58,53, -.113778D-02 / 56,58, 1, 0.814992D-02 / 56,58, 3, 0.165903D-01 / 56,58, 4, -.149473D-01 / 56,58, 5, -.182850D-01 / 56,58, 6, -.342915D-01 / 56,58, 7, -.110806D-01 / 56,58, 8, -.340492D-01 / 56,58, 9, 0.164373D-02 / 56,58,10, -.167905D-01 / 56,58,11, -.610230D-02 / 56,58,12, 0.242205D-01 / 56,58,13, -.586853D-01 / 56,58,14, 0.445985D-01 / 56,58,15, -.423734D-01 / 56,58,16, -.325103D-01 / 56,58,17, 0.650217D-01 / 56,58,18, 0.198995D-01 / 56,58,19, 0.176040D-01 / 56,58,20, 0.314746D-01 / 56,58,21, 0.198289D+00 / 56,58,22, -.144112D-01 / 56,58,23, 0.327561D-02 / 56,58,24, -.405641D-02 / 56,58,25, -.145935D-01 / 56,58,26, 0.301051D-01 / 56,58,27, 0.158185D+00 / 56,58,28, 0.502575D-01 / 56,58,29, 0.457100D-01 / 56,58,30, 0.128545D+00 / 56,58,31, -.602033D-02 / 56,58,32, 0.273852D-01 / 56,58,33, -.183360D-01 / 56,58,34, 0.860636D-01 / 56,58,36, 0.107935D-01 / 56,58,37, -.367063D-01 / 56,58,38, 0.136961D+00 / 56,58,39, -.916282D-01 / 56,58,40, -.392004D-01 / 56,58,41, -.376985D-01 / 56,58,42, 0.266732D-01 / 56,58,43, -.583085D-01 / 56,58,44, -.104970D-01 / 56,58,46, 0.103692D-02 / 56,58,47, 0.139735D-02 / 56,58,48, -.829449D-02 / 56,58,49, -.167060D-02 / 56,58,50, 0.114440D-02 / 56,58,52, 0.336856D-02 / 56,58,54, 0.152190D-02 / 57,58, 1, 0.214972D-01 / 57,58, 2, 0.614452D-02 / 57,58, 3, -.645899D-01 / 57,58, 4, 0.306603D-01 / 57,58, 5, -.659250D-01 / 57,58, 6, -.143701D-02 / 57,58, 7, -.280139D-01 / 57,58, 8, -.168616D-01 / 57,58, 9, 0.603924D-01 / 57,58,10, 0.833530D-01 / 57,58,11, -.103155D-01 / 57,58,12, 0.600728D-01 / 57,58,13, 0.698586D-01 / 57,58,14, -.277611D-01 / 57,58,15, 0.229534D-01 / 57,58,17, 0.350994D-01 / 57,58,18, 0.745299D-01 / 57,58,19, 0.675247D-02 / 57,58,20, -.842468D-02 / 57,58,21, -.220971D-01 / 57,58,22, 0.900567D-02 / 57,58,23, 0.225280D+00 / 57,58,24, 0.161085D+00 / 57,58,25, 0.165629D+00 / 57,58,26, 0.315050D+00 / 57,58,27, -.734979D-01 / 57,58,28, -.456818D-02 / 57,58,29, -.458407D-02 / 57,58,30, 0.267461D-01 / 57,58,31, 0.158868D-02 / 57,58,32, -.814482D-01 / 57,58,33, -.149117D-02 / 57,58,34, 0.834087D-02 / 57,58,35, -.768333D-02 / 57,58,37, 0.486489D+00 / 57,58,38, -.187961D-01 / 57,58,39, -.127963D-01 / 57,58,40, -.132265D-01 / 57,58,41, -.181011D-02 / 57,58,42, -.294559D-01 / 57,58,43, -.383129D-01 / 57,58,44, -.245498D+00 / 57,58,49, 0.205304D-01 / 57,58,51, 0.364561D-02 / 57,58,54, -.218083D-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) -0.54571 0.18775 -0.25986 -0.68730 -0.79313 0.20180 Q( 2) -1.28561 -0.09470 -1.70396 -0.42219 0.44039 0.28760 Q( 3) 1.39957 -0.37218 1.73988 -0.21894 -0.53651 -0.64567 Q( 4) -0.60149 0.59569 1.03708 -0.61973 0.41271 0.01503 Q( 5) -0.34196 0.99997 0.73350 -0.10327 -0.03069 0.09691 Q( 6) 1.51466 -0.10899 1.92128 0.09574 -0.30042 2.90316 Q( 7) -0.07979 -0.34726 -0.73123 -0.53165 -1.52098 0.59064 Q( 8) -2.44422 -0.24257 -0.81487 0.46999 -0.57132 -0.97803 Q( 9) -2.72505 0.33617 -2.28510 0.57979 -0.10395 -2.52928 Q( 10) 1.50314 0.63964 0.69104 0.14191 0.46286 0.59921 Q( 11) -2.20191 0.30139 -0.67902 0.34275 -0.67794 -1.28781 Q( 12) 3.88955 -0.18353 2.14642 -0.00371 1.11947 2.80495 Q( 13) 0.51580 0.96200 0.55321 -0.41002 0.93672 0.56617 Q( 14) -1.51958 -1.29602 0.84959 0.26585 -0.40332 0.60624 Q( 15) 0.43093 0.21071 -0.88245 0.05403 0.81734 0.93573 Q( 16) -0.43434 0.15727 -1.27416 0.34054 0.44818 1.44916 Q( 17) 0.43010 -0.81402 -0.36206 1.37140 0.26243 -0.15999 Q( 18) 0.02370 0.65553 1.25682 -0.06310 -0.22756 -1.28354 Q( 19) 0.51155 0.48578 -1.20024 0.26157 -1.52061 0.04347 Q( 20) 0.33178 -0.49608 1.41185 -0.22256 0.32741 -1.40864 Q( 21) 0.47280 -0.51221 -0.18846 -0.79556 0.43701 -0.13935 Q( 22) -0.12929 -0.45007 1.62225 -0.07174 0.25120 -2.02831 Q( 23) -0.52282 0.81139 0.53561 0.03653 -0.00766 0.03011 Q( 24) 0.82690 -1.88153 -0.33584 2.38307 0.91562 -0.23121 Q( 25) 0.78102 0.79011 -3.40908 0.64004 -0.76156 0.69451 Q( 26) 1.18933 -0.14375 -0.92071 0.90236 -0.51367 -0.24499 Q( 27) -1.41847 -1.56934 1.74147 1.11137 0.76100 -0.44554 Q( 28) -2.40426 -0.24924 -1.12914 0.24557 -1.27572 0.59752 Q( 29) 0.17622 -0.13980 -0.24567 2.20628 0.46188 -0.12804 Q( 30) -2.16123 -0.89712 1.03723 -0.02592 0.67488 -0.63054 Q( 31) 1.12388 -0.46962 0.07758 1.50458 0.29763 -0.34308 Q( 32) -4.77737 -0.89392 -3.10123 -1.66857 2.44675 2.02546 Q( 33) 0.33205 0.62503 -2.81690 -0.67228 -0.65488 -6.77232 Q( 34) 2.46032 1.98578 2.68802 2.79700 -0.39269 3.11059 Q( 35) 1.09329 1.02039 3.13491 2.72107 -1.78188 3.72484 Q( 36) -1.84140 3.49273 2.10180 1.03929 0.31541 0.10835 Q( 37) 1.10642 0.90913 -1.24704 0.03100 0.27581 -0.26801 Q( 38) -1.77259 3.74057 3.19663 2.39773 -0.66902 0.93561 Q( 39) 8.41287 -1.30435 11.19116 0.25266 -4.00422 10.47142 Q( 40) -4.88916 0.29150 -3.49250 -2.39327 -2.31197 -2.42083 Q( 41) 4.45139 -0.73335 3.29704 1.14177 4.77789 1.62073 Q( 42) 9.92939 -0.43202 6.89449 2.89216 -4.49255 3.81471 Q( 43) -5.67710 2.88850 1.51608 -1.96834 -2.09919 -2.26492 Q( 44) -5.91475 1.74391 -2.87448 3.77183 -0.15683 -0.40470 Q( 45) 1.02925 5.89192 5.79879 1.05246 2.07250 -0.30186 Q( 46) 14.77990 1.51492 14.97158 -1.22421 -1.74361 18.45831 Q( 47) -2.08591 3.40818 1.13419 8.62573 2.33055 -1.39694 Q( 48) 2.46165 -5.66314 12.99470 -3.98727 4.96137 8.29477 Q( 49) -0.21452 -3.58971 -23.37896 -4.17089 -2.87983 -20.93807 Q( 50) -1.84514 -3.02159 -1.82641 0.91580 3.03009 6.67339 Q( 51) 4.27393 3.80153 -14.71150 0.41298 3.16705 -15.27465 Q( 52) 1.98785 -8.67688 0.29061 5.79771 0.02189 -0.29473 Q( 53) 1.33934 2.05580 6.89966 -2.72045 0.61752 21.78629 Q( 54) 5.25148 5.26343 -4.80165 -1.49055 3.14192 -0.61857 Q( 55) 2.04094 1.08624 10.95606 -6.55952 2.15317 -0.11447 Q( 56) -0.26828 -4.98636 3.97697 2.17610 1.89185 0.23513 Q( 57) -8.77410 0.12634 10.55700 -1.00776 -2.86313 3.87615 ================================================== 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) -0.00001 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) 0.00001 -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) -0.00009 0.00002 0.00002 Q( 39) 0.00011 0.00001 0.00001 Q( 40) 0.00017 0.00001 0.00003 Q( 41) 0.00003 0.00005 0.00002 Q( 42) -0.00007 0.00005 0.00003 Q( 43) 0.00003 0.00005 0.00004 Q( 44) 0.00025 0.00002 0.00004 Q( 45) 0.00009 0.00004 0.00004 Q( 46) 0.00004 0.00005 0.00005 Q( 47) -0.00000 0.00000 -0.00001 Q( 48) 0.00018 -0.00003 0.00000 Q( 49) -0.00026 0.00005 0.00001 Q( 50) 0.00022 -0.00002 0.00003 Q( 51) -0.00002 0.00001 0.00001 Q( 52) -0.00026 0.00005 0.00002 Q( 53) 0.00003 -0.00001 -0.00000 Q( 54) 0.00002 0.00001 0.00000 Q( 55) -0.00015 -0.00001 -0.00002 Q( 56) -0.00018 -0.00002 -0.00000 Q( 57) 0.00021 -0.00003 -0.00000 Vibro-Rot alpha Matrix (in MHz) ------------------------------- A(x) B(y) C(z) Q( 1) 4.57914 -0.86134 -0.38973 Q( 2) 1.07182 0.11960 0.26748 Q( 3) -0.10393 0.51460 0.22980 Q( 4) 0.18819 0.00633 -0.04543 Q( 5) 0.14052 0.02506 0.00614 Q( 6) 0.24448 0.08179 0.18309 Q( 7) 0.99580 1.10440 0.48813 Q( 8) 0.96676 0.07903 0.33007 Q( 9) 1.26640 -0.20332 -0.08783 Q( 10) -1.00819 0.15427 0.53576 Q( 11) -0.44489 0.00587 0.07321 Q( 12) 2.58982 0.08042 0.03863 Q( 13) 2.59257 -0.06654 -0.02819 Q( 14) -0.65544 0.13440 -0.23098 Q( 15) -0.43106 -0.30181 -0.07066 Q( 16) -0.66651 -0.42802 -0.02674 Q( 17) -1.09011 -0.24587 -0.06806 Q( 18) 0.13282 -0.32407 -0.21116 Q( 19) 0.15272 -0.22659 -0.23252 Q( 20) 0.14040 -0.28435 -0.21144 Q( 21) 1.62823 0.82119 0.75660 Q( 22) 1.10959 0.35310 0.10992 Q( 23) 0.98304 0.64830 0.08526 Q( 24) 1.06971 0.23838 0.15395 Q( 25) -0.15090 0.27476 0.31989 Q( 26) 0.67341 0.10899 0.05826 Q( 27) -0.12337 -0.42571 -0.05611 Q( 28) 1.86835 -0.24747 -0.06188 Q( 29) 1.49208 0.67852 0.51763 Q( 30) 0.48884 -0.13553 -0.05172 Q( 31) -0.18402 -0.06090 -0.31343 Q( 32) 0.15075 -0.07245 0.34192 Q( 33) 1.78221 0.30087 0.12992 Q( 34) 3.01027 -0.67751 -0.03753 Q( 35) -1.86386 0.46214 0.25096 Q( 36) 0.55179 0.36073 0.57711 Q( 37) 1.31957 0.25177 -0.27523 Q( 38) -2.83858 0.52964 0.53987 Q( 39) 3.17265 0.35917 0.33577 Q( 40) 4.95861 0.36491 1.01859 Q( 41) 0.93463 1.57910 0.62123 Q( 42) -1.99374 1.56739 0.94216 Q( 43) 0.92564 1.47976 1.32924 Q( 44) 7.46214 0.68545 1.31983 Q( 45) 2.60825 1.18953 1.26136 Q( 46) 1.32651 1.48445 1.60343 Q( 47) -0.04402 0.13056 -0.17929 Q( 48) 5.49108 -1.03536 0.08674 Q( 49) -7.89742 1.47017 0.24345 Q( 50) 6.48653 -0.65647 0.79873 Q( 51) -0.51719 0.17556 0.19749 Q( 52) -7.70512 1.62711 0.71242 Q( 53) 0.97145 -0.17734 -0.13071 Q( 54) 0.65371 0.41422 0.07570 Q( 55) -4.43714 -0.22011 -0.65748 Q( 56) -5.44721 -0.46087 -0.04891 Q( 57) 6.20270 -1.04160 -0.06694 ================================================== 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 -0.4557533130D-06 -0.1366314059D-01 TauP bbaa 0.3967624247D-07 0.1189463825D-02 TauP bbbb -0.2768590843D-07 -0.8300026541D-03 TauP ccaa -0.2115020898D-08 -0.6340673139D-04 TauP ccbb -0.1557227924D-07 -0.4668451871D-03 TauP cccc -0.1064163330D-07 -0.3190281404D-03 Asymmetric Top Reduction ------------------------ Asymmetry parameter | Reference formula Kappa : -0.9650663926 | [2B-A-C]/[A-C] Delta : 0.0174668037 | [B-C]/[A-C] Sigma : 113.5021574254 | [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 : 0.4790942717D-08 0.1436288493D-03 DELTA K : 0.1290174493D-06 0.3867845824D-02 DELTA JK : -0.1987006373D-07 -0.5956895247D-03 delta J : 0.1065267196D-08 0.3193590711D-04 delta K : 0.4466608085D-07 0.1339055417D-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 0.090240575 0.090240573 2705.34432 b 0.037002120 0.037002223 1109.29873 c 0.036055683 0.036055582 1080.91916 Nielsen Centrifugal Distortion Constants ---------------------------------------- cm^-1 MHz DJ 0.4566474490D-08 0.1368994612D-03 DJK -0.1852325437D-07 -0.5553131959D-03 DK 0.1278951081D-06 0.3834198883D-02 dJ 0.1065267196D-08 0.3193590711D-04 R5 0.3144587558D-08 0.9427236335D-04 R6 -0.1122341133D-09 -0.3364694068D-05 Constants in the Symmetrically Reduced Hamiltonian -------------------------------------------------- cm^-1 MHz D J : 0.4594179581D-08 0.1377300389D-03 D JK : -0.1868948492D-07 -0.5602966622D-03 D K : 0.1280336336D-06 0.3838351772D-02 d 1 : -0.1065267196D-08 -0.3193590711D-04 d 2 : -0.9838156794D-10 -0.2949405207D-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 0.090240575 0.090240574 2705.34435 b 0.037002120 0.037002133 1109.29604 c 0.036055683 0.036055671 1080.92183 Wilson Centrifugal Distortion Constants --------------------------------------- cm^-1 MHz DJ 0.6921477109D-08 0.2075006635D-03 DJK -0.3368107545D-07 -0.1009733240D-02 DK 0.1406979266D-06 0.4218017725D-02 Nielsen Centrifugal Distortion Constants ---------------------------------------- cm^-1 MHz DJ 0.4566474490D-08 0.1368994612D-03 DJK -0.1852325437D-07 -0.5553131959D-03 DK 0.1278951081D-06 0.3834198883D-02 dJ 0.1065267196D-08 0.3193590711D-04 R5 0.3144587558D-08 0.9427236335D-04 R6 -0.1122341133D-09 -0.3364694068D-05 Rotational Constants (in cm^-1) ------------------------------- equilibrium (e), ground vibr.state (00), and 00 + centr. dist.(0) Ae= 0.0902406 A00= 0.0896605 A0= 0.0896605 Be= 0.0370021 B00= 0.0368068 B0= 0.0368069 Ce= 0.0360557 C00= 0.0358379 C0= 0.0358379 Rotational Constants (in MHz) ----------------------------- equilibrium (e), ground vibr.state (00), and 00 + centr. dist.(0) Ae= 2705.344 A00= 2687.954 A0= 2687.954 Be= 1109.296 B00= 1103.441 B0= 1103.442 Ce= 1080.922 C00= 1074.393 C0= 1074.393 ================================================== Sextic Centrifugal Distortion Constants ================================================== Sextic Distortion Constants --------------------------- in cm-1 in Hz Phi aaa 0.5343403644D-13 0.1601912112D-02 Phi aab 0.8967221186D-13 0.2688305281D-02 Phi aac 0.1699807633D-13 0.5095895085D-03 Phi abb -0.3233503714D-13 -0.9693800262D-03 Phi abc -0.4245609277D-13 -0.1272801641D-02 Phi acc -0.5231272526D-14 -0.1568296049D-03 Phi bbb 0.1093134585D-13 0.3277135040D-03 Phi bbc 0.5116189565D-14 0.1533795045D-03 Phi bcc 0.1388041149D-14 0.4161242678D-04 Phi ccc 0.6281918678D-16 0.1883271841D-05 Asymmetric Top Reduction ------------------------ Asymmetry parameter | Reference formula Kappa : -0.9650663926 | [2B-A-C]/[A-C] Delta : 0.0174668037 | [B-C]/[A-C] Sigma : 113.5021574254 | [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 : 0.5497082516D-14 0.1647983879D-03 Phi K : 0.7390114290D-13 0.2215500528D-02 Phi JK : 0.1390694663D-13 0.4169197713D-03 Phi KJ : -0.3987113560D-13 -0.1195306575D-02 phi j : 0.2717131665D-14 0.8145755805D-04 phi k : 0.1682829935D-11 0.5044997226D-01 phi jk : 0.1656376314D-13 0.4965691267D-03 rho : 0.1385254532D-10 mu : 0.7319770813D-15 nu : -0.1194673880D-16 lambda : -0.2178080931D-15 Constants in the S reduced Hamiltonian -------------------------------------- in cm^-1 in Hz H J : 0.4466513505D-14 0.1339027062D-03 H K : -0.1013975522D-12 -0.3039822140D-02 H JK : -0.5503765148D-13 -0.1649987282D-02 H KJ : 0.2054027266D-12 0.6157818828D-02 h 1 : 0.2675762312D-14 0.8021733607D-04 h 2 : 0.5152845056D-15 0.1544784085D-04 h 3 : 0.4136935225D-16 0.1240221980D-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 0.106660 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 0.432465 15 0.039986 0.040042 0.434558 16 0.040017 0.040074 0.435242 17 0.040213 0.040271 0.439506 18 0.041367 0.041441 0.465103 19 0.041436 0.041511 0.466645 20 0.041523 0.041599 0.468621 21 0.042471 0.042562 0.490264 22 0.044562 0.044694 0.539719 23 0.044754 0.044890 0.544385 24 0.046755 0.046943 0.594157 25 0.046895 0.047087 0.597710 26 0.047176 0.047376 0.604896 27 0.047589 0.047802 0.615537 28 0.049124 0.049390 0.655871 29 0.050904 0.051243 0.704260 30 0.054504 0.055034 0.807397 31 0.057162 0.057876 0.888084 32 0.058655 0.059490 0.935090 33 0.058840 0.059691 0.940987 34 0.061391 0.062482 1.024352 35 0.061853 0.062992 1.039813 36 0.063109 0.064386 1.082475 37 0.064667 0.066131 1.136575 38 0.069730 0.071927 1.321529 39 0.070782 0.073157 1.361694 40 0.071443 0.073935 1.387244 41 0.076962 0.080577 1.609879 42 0.083784 0.089181 1.907935 43 0.084573 0.090206 1.944040 44 0.086209 0.092351 2.019967 45 0.092275 0.100553 2.314239 46 0.101845 0.114319 2.819153 47 0.121649 0.146244 4.022112 48 0.136645 0.173672 5.074898 49 0.190821 0.297331 9.896702 50 0.217682 0.373268 12.879018 51 0.234207 0.424858 14.908545 52 0.236654 0.432816 15.221802 53 0.293605 0.641125 23.429617 54 0.356705 0.923875 34.582476 55 0.521554 1.920903 73.932589 56 0.803229 4.490084 175.354108 57 1.106768 8.481523 332.927873 Average Normal Coordinates (in amu^1/2.bohr) -------------------------------------------- Mode (0) (298.15) 1 0.003862 0.028441 2 -0.001458 0.012220 3 0.001729 -0.009077 4 0.004358 0.029682 5 0.000299 -0.005019 6 0.007630 -0.026009 7 0.001429 0.005352 8 -0.000338 0.029334 9 0.022242 0.147822 10 -0.000631 -0.023065 11 -0.005282 0.019068 12 0.006199 -0.081796 13 0.009905 0.027032 14 0.000174 -0.001666 15 -0.004666 -0.008245 16 0.002766 0.005309 17 0.000900 0.002071 18 0.002053 0.002823 19 0.003147 0.009722 20 0.001769 0.002371 21 -0.017527 -0.038982 22 -0.002835 -0.005970 23 0.000087 0.000131 24 0.000632 0.002390 25 -0.001531 0.019471 26 -0.001130 -0.025711 27 -0.001061 -0.007364 28 -0.005873 0.016440 29 0.000816 0.002920 30 -0.000599 -0.014905 31 0.000255 -0.016555 32 -0.000583 0.078972 33 -0.006086 0.114212 34 0.010034 -0.082732 35 0.009925 -0.083800 36 0.000848 -0.000023 37 -0.002205 0.003133 38 0.005659 -0.018016 39 0.059852 -0.046346 40 -0.010379 0.013784 41 0.006663 -0.014558 42 0.023718 0.019400 43 -0.002286 -0.008577 44 -0.011593 0.004146 45 0.005363 -0.007604 46 0.046528 -0.017720 47 -0.000512 0.003196 48 0.016064 -0.014522 49 -0.051756 0.019402 50 -0.038786 -0.110860 51 -0.050089 -0.065099 52 0.021110 0.042774 53 0.076433 0.126079 54 0.013914 0.042728 55 0.020442 0.039467 56 -0.007313 -0.015051 57 -0.017859 0.029474 Mean Square Amplitudes of Cartesian Coordinates ----------------------------------------------- Label <(S-Se)^2>^1/2 (0) <(S-Se)^2>^1/2 (298.15) X(1) (Angs) 0.051305 0.088555 Y(1) (Angs) 0.049335 0.078180 Z(1) (Angs) 0.058118 0.109414 X(2) (Angs) 0.027571 0.031534 Y(2) (Angs) 0.039657 0.082584 Z(2) (Angs) 0.038450 0.072798 X(3) (Angs) 0.047407 0.065191 Y(3) (Angs) 0.046763 0.067608 Z(3) (Angs) 0.053674 0.089450 X(4) (Angs) 0.054442 0.100886 Y(4) (Angs) 0.053586 0.113073 Z(4) (Angs) 0.052715 0.108920 X(5) (Angs) 0.048722 0.076101 Y(5) (Angs) 0.058033 0.116136 Z(5) (Angs) 0.049135 0.097636 X(6) (Angs) 0.119500 0.161306 Y(6) (Angs) 0.126896 0.213373 Z(6) (Angs) 0.148865 0.228253 X(7) (Angs) 0.146640 0.225170 Y(7) (Angs) 0.138101 0.210224 Z(7) (Angs) 0.114220 0.164494 X(8) (Angs) 0.171993 0.309438 Y(8) (Angs) 0.114136 0.152166 Z(8) (Angs) 0.110768 0.144966 X(9) (Angs) 0.093618 0.111058 Y(9) (Angs) 0.147815 0.255799 Z(9) (Angs) 0.158085 0.267636 X(10) (Angs) 0.138217 0.196584 Y(10) (Angs) 0.101396 0.116386 Z(10) (Angs) 0.165267 0.248854 X(11) (Angs) 0.139230 0.164536 Y(11) (Angs) 0.163136 0.248627 Z(11) (Angs) 0.099512 0.142567 X(12) (Angs) 0.062247 0.116894 Y(12) (Angs) 0.054737 0.115350 Z(12) (Angs) 0.042827 0.063837 X(13) (Angs) 0.053147 0.092866 Y(13) (Angs) 0.058969 0.110834 Z(13) (Angs) 0.044886 0.056423 X(14) (Angs) 0.068682 0.140743 Y(14) (Angs) 0.084012 0.215906 Z(14) (Angs) 0.061076 0.125294 X(15) (Angs) 0.170061 0.245161 Y(15) (Angs) 0.193124 0.434050 Z(15) (Angs) 0.154992 0.258460 X(16) (Angs) 0.125659 0.196752 Y(16) (Angs) 0.197022 0.335253 Z(16) (Angs) 0.145677 0.236632 X(17) (Angs) 0.170590 0.311684 Y(17) (Angs) 0.151289 0.302422 Z(17) (Angs) 0.194982 0.355229 X(18) (Angs) 0.140672 0.215482 Y(18) (Angs) 0.128236 0.206380 Z(18) (Angs) 0.164778 0.279497 X(19) (Angs) 0.144811 0.212375 Y(19) (Angs) 0.167708 0.322232 Z(19) (Angs) 0.125529 0.181944 X(20) (Angs) 0.137481 0.185351 Y(20) (Angs) 0.166698 0.249102 Z(20) (Angs) 0.104796 0.167067 X(21) (Angs) 0.140980 0.215603 Y(21) (Angs) 0.103361 0.113066 Z(21) (Angs) 0.166726 0.270843 Average Cartesian Coordinates ----------------------------- Label Se = Sz (0) = Sz (298.15) X(1) (Angs) -0.689648 -0.689405 -0.695743 Y(1) (Angs) -1.174133 -1.176159 -1.172959 Z(1) (Angs) -0.812208 -0.816398 -0.817152 X(2) (Angs) 0.251653 0.252214 0.252268 Y(2) (Angs) 0.245872 0.247149 0.243405 Z(2) (Angs) -0.004120 -0.004876 -0.005312 X(3) (Angs) -1.210961 -1.212076 -1.210284 Y(3) (Angs) 0.949144 0.951796 0.945410 Z(3) (Angs) 0.958770 0.962313 0.962721 X(4) (Angs) -2.312731 -2.320969 -2.315122 Y(4) (Angs) -0.128762 -0.126475 -0.115437 Z(4) (Angs) 0.794280 0.796660 0.789755 X(5) (Angs) -2.172508 -2.178489 -2.169692 Y(5) (Angs) -0.783741 -0.790364 -0.793144 Z(5) (Angs) -0.594844 -0.595830 -0.591454 X(6) (Angs) -2.841320 -2.846626 -2.825796 Y(6) (Angs) -1.642895 -1.655745 -1.656441 Z(6) (Angs) -0.695032 -0.692622 -0.681841 X(7) (Angs) -2.471881 -2.484963 -2.477491 Y(7) (Angs) -0.061650 -0.071151 -0.091660 Z(7) (Angs) -1.362179 -1.368775 -1.359752 X(8) (Angs) -2.184537 -2.199891 -2.213376 Y(8) (Angs) -0.899025 -0.897000 -0.870413 Z(8) (Angs) 1.563131 1.571805 1.560782 X(9) (Angs) -3.313596 -3.324042 -3.300596 Y(9) (Angs) 0.287740 0.295210 0.317038 Z(9) (Angs) 0.935515 0.934482 0.916279 X(10) (Angs) -1.521204 -1.518819 -1.508124 Y(10) (Angs) 1.887218 1.893574 1.878298 Z(10) (Angs) 0.486880 0.492588 0.505950 X(11) (Angs) -1.004154 -1.003268 -1.011540 Y(11) (Angs) 1.174856 1.176916 1.161514 Z(11) (Angs) 2.006639 2.011356 2.003410 X(12) (Angs) 0.728839 0.729187 0.723864 Y(12) (Angs) 1.313561 1.317968 1.315952 Z(12) (Angs) -1.139664 -1.140866 -1.136242 X(13) (Angs) 1.781436 1.786482 1.794290 Y(13) (Angs) -0.203494 -0.203315 -0.208786 Z(13) (Angs) 0.980948 0.980883 0.967978 X(14) (Angs) 2.908185 2.915830 2.905994 Y(14) (Angs) -0.854830 -0.859552 -0.849735 Z(14) (Angs) 0.161002 0.163423 0.174155 X(15) (Angs) 3.249783 3.260865 3.235992 Y(15) (Angs) -0.193062 -0.207805 -0.225924 Z(15) (Angs) -0.637586 -0.631206 -0.585062 X(16) (Angs) 3.772327 3.777713 3.753531 Y(16) (Angs) -1.089739 -1.097010 -1.091031 Z(16) (Angs) 0.787436 0.783525 0.771024 X(17) (Angs) 2.579106 2.592565 2.598044 Y(17) (Angs) -1.787597 -1.786182 -1.732342 Z(17) (Angs) -0.304146 -0.299843 -0.279861 X(18) (Angs) 2.150391 2.154849 2.157027 Y(18) (Angs) 0.707270 0.707826 0.675837 Z(18) (Angs) 1.465859 1.464684 1.440659 X(19) (Angs) 1.471708 1.475528 1.504780 Y(19) (Angs) -0.869391 -0.865281 -0.855715 Z(19) (Angs) 1.795214 1.797324 1.764341 X(20) (Angs) -0.446349 -0.444817 -0.462208 Y(20) (Angs) -1.332277 -1.330649 -1.322403 Z(20) (Angs) -1.864302 -1.870060 -1.861564 X(21) (Angs) -0.467283 -0.460762 -0.469287 Y(21) (Angs) -2.110502 -2.114579 -2.101400 Z(21) (Angs) -0.287980 -0.295577 -0.310786 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 2.813617 1.887058 0.000000 4 C 2.511574 2.711800 1.550108 0.000000 5 C 1.548718 2.699187 2.518170 1.542182 0.000000 6 H 2.205258 3.689347 3.480201 2.188620 1.093386 7 H 2.171737 3.058845 2.828149 2.163366 1.095374 8 H 2.820039 3.114817 2.174588 1.095842 2.161086 9 H 3.475157 3.687230 2.204329 1.093230 2.189099 10 H 3.427972 2.465385 1.094949 2.187507 2.954378 11 H 3.682739 2.546216 1.091670 2.209436 3.459605 12 F 2.882352 1.630069 2.880807 3.882213 3.621231 13 C 3.203718 1.874173 3.206791 4.099101 4.295751 14 C 3.740788 2.880273 4.567069 5.309066 5.137100 15 H 4.063509 3.095598 4.873523 5.744209 5.454536 16 H 4.740802 3.847799 5.386980 6.160475 6.111087 17 H 3.364404 3.105165 4.842450 5.280941 4.865189 18 H 4.098181 2.445185 3.407981 4.590145 5.015682 19 H 3.400438 2.443347 3.347151 3.984015 4.358901 20 H 1.091378 2.537329 3.709347 3.464086 2.211796 21 H 1.095924 2.479908 3.386573 2.916206 2.182258 6 7 8 9 10 6 H 0.000000 7 H 1.755536 0.000000 8 H 2.466578 3.056339 0.000000 9 H 2.570813 2.471833 1.754163 0.000000 10 H 3.949851 2.849718 3.059654 2.443823 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 5.123540 4.858093 4.068371 5.118860 3.939874 14 C 5.866059 5.647506 5.282399 6.373060 5.219628 15 H 6.261538 5.768860 5.905368 6.766370 5.324876 16 H 6.800296 6.683408 6.010183 7.220088 6.080631 17 H 5.436428 5.441580 5.193128 6.369279 5.562601 18 H 5.925362 5.473065 4.623986 5.505672 3.978855 19 H 5.040024 5.116001 3.663723 4.997716 4.274126 20 H 2.683200 2.443236 3.867338 4.322562 4.128986 21 H 2.453651 3.061064 2.800580 3.917908 4.206296 11 12 13 14 15 11 H 0.000000 12 F 3.594680 0.000000 13 C 3.272828 2.811834 0.000000 14 C 4.778326 3.338143 1.538218 0.000000 15 H 5.192216 2.979455 2.185362 1.091957 0.000000 16 H 5.424907 4.330402 2.187813 1.092860 1.762887 17 H 5.191879 3.706583 2.190235 1.093028 1.761684 18 H 3.234538 3.029380 1.095791 2.171879 2.538453 19 H 3.217691 3.732377 1.096530 2.175851 3.088283 20 H 4.645541 2.984397 3.785846 3.947494 4.057589 21 H 4.043153 3.725625 3.209922 3.629336 4.197068 16 17 18 19 20 16 H 0.000000 17 H 1.761345 0.000000 18 H 2.513995 3.088863 0.000000 19 H 2.521313 2.544946 1.747840 0.000000 20 H 4.988764 3.434353 4.689646 4.157555 0.000000 21 H 4.491411 3.063497 4.227057 3.104793 1.758086 21 21 H 0.000000 Interatomic angles: C1-Si2-C3= 96.4544 Si2-C1-C4= 74.6353 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= 73.8903 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= 97.8449 C1-C5-H7=109.2407 Si2-C5-H7= 98.471 C3-C5-H7= 94.756 C4-C5-H7=109.0366 C1-H7-H6= 67.3602 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=101.1307 C3-C4-H8=109.3403 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= 86.7705 Si2-C3-H9=128.4706 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=111.1873 C1-H6-H9= 93.0559 C3-H9-H6= 93.2556 H6-C4-H9= 97.4911 H6-C5-H9= 97.4589 C1-H7-H9= 96.6876 C3-H9-H7= 74.1813 H7-C4-H9= 92.8435 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=134.7525 H8-C5-H10= 71.5691 Si2-H10-H9= 97.3678 H9-C3-H10= 88.9826 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=111.5298 C1-C3-H11=136.4776 Si2-C3-H11=114.8352 C1-C4-H11=102.3458 Si2-H11-C4= 69.1155 C4-C3-H11=112.351 C5-Si2-H11= 82.4755 C5-C3-H11=143.7868 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= 77.5146 H8-C3-H11= 89.6429 H8-C4-H11= 87.7336 C5-H8-H11= 97.7111 H6-H8-H11=123.6743 Si2-H11-H9= 89.3516 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=106.8711 C4-H10-H11= 67.115 C5-H10-H11= 90.8616 H7-H10-H11=112.4764 H8-H11-H10= 92.5952 H9-H10-H11= 77.9712 C1-Si2-F12=109.9292 C1-C3-F12= 60.8046 C3-Si2-F12=109.7702 C4-C1-F12= 91.8033 C4-Si2-F12=124.9185 C4-C3-F12=119.2924 C5-C1-F12=105.6396 C5-Si2-F12=111.1189 C5-C3-F12= 83.959 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=117.0992 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=111.5714 F12-H15-H17= 99.6409 C13-H15-H17= 66.4033 H15-C14-H17=107.4658 C13-H16-H17= 66.3493 H16-C14-H17=107.3713 H15-H17-H16= 60.0516 C1-Si2-H18=141.9419 C3-Si2-H18=102.9902 C4-Si2-H18=125.6888 C5-Si2-H18=154.2828 H10-Si2-H18=108.2426 H11-Si2-H18= 80.7577 F12-Si2-H18= 93.892 Si2-C13-H18=107.9471 F12-C13-H18= 90.6506 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=107.7792 F12-C13-H19=141.4385 Si2-H19-C14= 76.909 C14-C13-H19=110.2182 H15-C13-H19=137.9587 H15-C14-H19=139.4525 Si2-H19-H16=101.6054 H16-C13-H19= 94.4002 H16-C14-H19= 95.1676 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= 69.1072 H18-C13-H19=105.7377 C14-H18-H19= 66.4152 H15-H18-H19= 90.2505 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=112.6608 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=160.7864 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= 88.694 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=109.7034 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=135.468 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=107.1027 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 1.889715 0.000000 3 C 2.822267 1.891065 0.000000 4 C 2.523053 2.720906 1.555555 0.000000 5 C 1.553982 2.708133 2.529207 1.549219 0.000000 6 H 2.213352 3.700921 3.494257 2.198396 1.097570 7 H 2.179494 3.074683 2.846161 2.172341 1.099381 8 H 2.839545 3.131744 2.182958 1.099645 2.170362 9 H 3.488813 3.697879 2.211850 1.096799 2.198321 10 H 3.438697 2.468754 1.096212 2.194653 2.970412 11 H 3.692108 2.550665 1.093056 2.215999 3.471132 12 F 2.887621 1.632370 2.885472 3.891513 3.632728 13 C 3.210399 1.878461 3.213405 4.112298 4.307162 14 C 3.749401 2.889283 4.578079 5.325641 5.151052 15 H 4.071441 3.106646 4.887860 5.762142 5.470576 16 H 4.745647 3.854540 5.396996 6.175438 6.121519 17 H 3.377911 3.114270 4.854364 5.300921 4.882850 18 H 4.103964 2.447825 3.412929 4.601659 5.026740 19 H 3.408097 2.445796 3.349959 3.995066 4.368597 20 H 1.092654 2.540514 3.717604 3.475828 2.218376 21 H 1.097344 2.484069 3.398442 2.933583 2.189585 6 7 8 9 10 6 H 0.000000 7 H 1.760376 0.000000 8 H 2.474185 3.067622 0.000000 9 H 2.584883 2.478561 1.758198 0.000000 10 H 3.970575 2.873717 3.068530 2.451299 0.000000 11 H 4.328214 3.895944 2.434387 2.706114 1.756716 12 F 4.672294 3.508897 4.565542 4.667094 2.837785 13 C 5.135744 4.876844 4.089200 5.134991 3.944666 14 C 5.879850 5.669019 5.306180 6.392496 5.230121 15 H 6.277081 5.794586 5.928583 6.787149 5.340794 16 H 6.809777 6.701186 6.032673 7.238507 6.089458 17 H 5.454914 5.464910 5.221240 6.392338 5.574229 18 H 5.937608 5.492099 4.642273 5.519928 3.980805 19 H 5.050315 5.132282 3.682468 5.012694 4.275481 20 H 2.694576 2.449453 3.887772 4.335759 4.138986 21 H 2.461812 3.069974 2.827398 3.939352 4.219713 11 12 13 14 15 11 H 0.000000 12 F 3.599694 0.000000 13 C 3.278660 2.816735 0.000000 14 C 4.787628 3.350250 1.540881 0.000000 15 H 5.204172 2.999522 2.184641 1.084093 0.000000 16 H 5.434711 4.339230 2.191494 1.088005 1.749080 17 H 5.201115 3.716887 2.189862 1.085245 1.745766 18 H 3.239228 3.032108 1.095415 2.174637 2.540552 19 H 3.218820 3.735848 1.096114 2.178103 3.085037 20 H 4.654582 2.987504 3.791761 3.956125 4.065416 21 H 4.055883 3.729996 3.214403 3.631411 4.195109 16 17 18 19 20 16 H 0.000000 17 H 1.747346 0.000000 18 H 2.520932 3.086296 0.000000 19 H 2.526172 2.548320 1.745506 0.000000 20 H 4.992580 3.449461 4.694056 4.165812 0.000000 21 H 4.490499 3.070940 4.231537 3.112908 1.758920 21 21 H 0.000000 Interatomic angles: C1-Si2-C3= 96.5723 Si2-C1-C4= 74.5924 C1-C4-C3= 84.001 Si2-C3-C4=103.8409 Si2-C1-C5=103.2697 C1-C5-C3= 83.8175 Si2-C3-C5= 73.9854 C1-C5-C4=108.7896 Si2-C5-C4= 73.8731 C3-C4-C5=109.0992 Si2-C1-H6=128.67 C3-C1-H6= 86.998 C1-H6-C4= 69.7639 Si2-C4-H6= 97.0125 C3-C4-H6=136.451 C1-C5-H6=112.028 Si2-C5-H6=150.1911 C3-C5-H6=146.1017 C4-C5-H6=111.1713 Si2-C1-H7= 97.9021 C3-C1-H7= 67.9686 Si2-C3-H7= 78.0816 C1-H7-C4= 70.8682 Si2-C4-H7= 76.9529 C3-C4-H7= 98.1818 C1-C5-H7=109.2535 Si2-C5-H7= 98.8009 C3-C5-H7= 95.1078 C4-C5-H7=109.0239 C1-H7-H6= 67.3894 C3-H7-H6= 95.7864 C4-H7-H6= 67.0275 H6-C5-H7=106.5053 Si2-C1-H8= 80.2024 C1-C3-H8= 67.7407 Si2-C3-H8=100.2306 C1-C4-H8= 95.0454 Si2-C4-H8=101.5219 C3-C4-H8=109.3995 C1-C5-H8= 97.9906 Si2-C5-H8= 79.0317 C3-H8-C5= 71.0388 C5-C4-H8=108.8561 C1-H6-H8= 74.3339 C3-H8-H6= 97.0347 H6-C4-H8= 90.9413 H6-C5-H8= 92.4837 H7-C1-H8= 74.0424 H7-C3-H8= 73.8535 H7-C4-H8=136.7877 H7-C5-H8=137.0193 H7-H6-H8= 91.2484 C1-C3-H9= 86.8518 Si2-C3-H9=128.4847 C1-C4-H9=146.273 Si2-C4-H9=148.1158 C3-C4-H9=111.8426 C1-C5-H9=136.1159 Si2-C5-H9= 97.2747 C3-H9-C5= 69.9877 C5-C4-H9=111.2116 C1-H6-H9= 92.962 C3-H9-H6= 93.1881 H6-C4-H9= 97.6949 H6-C5-H9= 97.6733 C1-H7-H9= 96.7953 C3-H9-H7= 74.474 H7-C4-H9= 92.661 H7-C5-H9= 91.2093 H6-H7-H9= 72.9367 C1-H8-H9= 95.849 C3-H8-H9= 67.2837 H8-C4-H9=106.3509 C5-H8-H9= 67.1051 H6-H8-H9= 73.0858 H7-H9-H8= 91.1556 C1-Si2-H10=103.3782 C1-C3-H10=115.4378 Si2-C3-H10=108.5202 C1-C4-H10= 93.3251 Si2-H10-C4= 71.1117 C4-C3-H10=110.5127 C1-C5-H10= 93.642 C5-Si2-H10= 69.8536 C5-C3-H10=102.7605 C5-C4-H10=103.6676 H6-C4-H10=129.3326 H6-C5-H10=151.6321 C1-H7-H10= 84.5772 Si2-H10-H7= 69.8005 H7-C3-H10= 80.3681 H7-C4-H10= 82.3015 C5-H7-H10= 84.1544 H6-H7-H10=115.83 H8-C3-H10=136.1061 H8-C4-H10=134.6181 H8-C5-H10= 71.3748 Si2-H10-H9= 97.4565 H9-C3-H10= 88.9946 H9-C4-H10= 89.8738 C5-H9-H10= 79.2074 H6-H9-H10=104.0428 H7-H9-H10= 71.31 H8-H9-H10= 92.0993 C1-Si2-H11=111.6384 C1-C3-H11=136.45 Si2-C3-H11=114.8144 C1-C4-H11=102.1589 Si2-H11-C4= 69.206 C4-C3-H11=112.4046 C5-Si2-H11= 82.5507 C5-C3-H11=143.7178 C5-C4-H11=133.6347 H6-C4-H11=157.3197 H7-C3-H11=160.9981 H7-C4-H11=125.1919 C1-H8-H11= 88.5179 Si2-H11-H8= 77.8002 H8-C3-H11= 89.5937 H8-C4-H11= 87.723 C5-H8-H11= 97.6793 H6-H8-H11=123.7104 Si2-H11-H9= 89.3582 H9-C3-H11=104.8102 H9-C4-H11=104.4067 C5-H9-H11= 89.4851 H6-H9-H11=109.7557 H7-H9-H11= 97.3325 H9-H8-H11= 78.5833 Si2-H10-H11= 72.0378 H10-C3-H11=106.7239 C4-H10-H11= 67.1689 C5-H10-H11= 90.7651 H7-H10-H11=112.3175 H8-H11-H10= 92.7046 H9-H10-H11= 78.1276 C1-Si2-F12=109.9272 C1-C3-F12= 60.772 C3-Si2-F12=109.7396 C4-C1-F12= 91.7293 C4-Si2-F12=124.849 C4-C3-F12=119.3365 C5-C1-F12=105.7992 C5-Si2-F12=111.2059 C5-C3-F12= 83.9983 H6-C1-F12=132.2405 H7-C1-F12= 86.4646 H7-C3-F12= 75.4938 H8-C1-F12=105.7189 H8-C3-F12=127.9826 H9-C3-F12=132.1358 C1-F12-H10= 73.8204 H10-Si2-F12= 84.9722 C3-H10-F12= 81.4148 C4-H10-F12=100.5208 C5-H10-F12= 77.3929 H7-H10-F12= 75.8074 H9-H10-F12=123.7029 H11-Si2-F12=117.0524 H11-C3-F12=123.0165 H11-H10-F12=100.5103 C1-Si2-C13=116.8544 C3-Si2-C13=116.9622 C4-Si2-C13=125.7964 C5-Si2-C13=139.0898 H10-Si2-C13=129.8005 H11-Si2-C13= 94.2797 C1-F12-C13= 68.486 F12-Si2-C13=106.49 C3-F12-C13= 68.5893 H10-F12-C13= 88.4708 C1-Si2-C14=101.2964 C3-Si2-C14=145.7691 C4-Si2-C14=143.3299 C5-Si2-C14=133.9013 H10-Si2-C14=154.8314 H11-Si2-C14=123.1856 F12-Si2-C14= 91.2853 Si2-C13-C14=114.9837 F12-C13-C14= 96.0564 C1-F12-H15= 87.4893 Si2-F12-H15= 78.1525 C3-F12-H15=112.2989 H10-F12-H15=132.3754 Si2-C13-H15= 99.4671 F12-C13-H15= 72.4575 Si2-C14-H15= 91.1711 F12-H15-C14= 99.3071 C13-C14-H15=111.4748 Si2-C13-H16=142.4352 F12-C13-H16=119.5691 Si2-C14-H16=147.8969 C13-C14-H16=111.7887 F12-H15-H16=130.1989 C13-H15-H16= 66.6474 H15-C14-H16=107.2684 Si2-C13-H17= 99.6179 F12-C13-H17= 95.0492 Si2-C14-H17= 91.5805 C13-C14-H17=111.8258 F12-H15-H17= 99.7324 C13-H15-H17= 66.6367 H15-C14-H17=107.1714 C13-H17-H16= 66.545 H16-C14-H17=107.0322 H15-H17-H16= 60.0956 C1-Si2-H18=141.8941 C3-Si2-H18=102.9842 C4-Si2-H18=125.7369 C5-Si2-H18=154.2576 H10-Si2-H18=108.1266 H11-Si2-H18= 80.7596 F12-Si2-H18= 93.8544 Si2-C13-H18=107.8767 F12-C13-H18= 90.5548 Si2-H18-C14= 77.1212 C14-C13-H18=110.0036 Si2-H18-H15= 77.0135 F12-H15-H18= 65.7577 H15-C13-H18= 95.7776 H15-C14-H18= 96.6999 Si2-H18-H16=101.737 H16-C13-H18= 94.2106 H16-C14-H18= 95.3632 H15-H16-H18= 70.3879 H17-C13-H18=137.3697 H17-C14-H18=140.0504 H17-H15-H18= 90.1493 H17-H16-H18= 90.7603 C1-Si2-H19=102.8906 C3-Si2-H19=100.3642 C4-Si2-H19=101.1567 C5-Si2-H19=115.8154 H10-Si2-H19=120.9081 H11-Si2-H19= 80.1845 F12-Si2-H19=131.6829 Si2-C13-H19=107.6974 F12-C13-H19=141.3297 Si2-H19-C14= 77.1028 C14-C13-H19=110.2352 H15-C13-H19=137.719 H15-C14-H19=139.6313 Si2-H19-H16=101.644 H16-C13-H19= 94.5059 H16-C14-H19= 95.4926 H15-H16-H19= 90.4969 Si2-H19-H17= 77.1269 H17-C13-H19= 95.942 H17-C14-H19= 96.95 H15-H17-H19= 89.8443 H17-H16-H19= 70.5419 Si2-H19-H18= 69.1652 H18-C13-H19=105.5902 C14-H18-H19= 66.4627 H15-H18-H19= 90.105 H16-H18-H19= 69.9282 H17-H19-H18= 89.9001 Si2-C1-H20=114.1464 C3-C1-H20=139.0964 C3-Si2-H20=113.2326 C4-C1-H20=145.0938 C4-Si2-H20= 82.6186 C5-C1-H20=112.7352 Si2-H20-C5= 68.989 C3-C5-H20=102.8859 C4-C5-H20=133.8308 H6-C1-H20=103.9729 Si2-H20-H6= 89.9241 C4-H6-H20= 89.9405 H6-C5-H20=103.4769 H7-C1-H20= 90.6705 Si2-H20-H7= 76.05 C3-H7-H20= 88.8498 C4-H7-H20= 97.3557 H7-C5-H20= 88.4727 H6-H7-H20= 77.6942 H8-C1-H20=160.7368 H8-C5-H20=124.7095 H8-H6-H20= 97.4655 H9-C5-H20=158.0283 H9-H6-H20=110.4032 H9-H7-H20=123.2399 H10-Si2-H20=111.426 H10-C5-H20=104.8906 H10-H7-H20=101.776 H11-Si2-H20=132.1972 F12-C1-H20= 84.4795 F12-Si2-H20= 88.6621 C3-F12-H20= 78.5227 C5-H20-F12= 87.1906 H6-H20-F12=110.5229 H7-H20-F12= 79.7168 H10-F12-H20= 90.517 C13-Si2-H20=117.4152 C13-F12-H20= 81.5203 C14-Si2-H20= 93.3144 H15-F12-H20= 85.5367 H18-Si2-H20=140.4352 H19-Si2-H20=113.3118 Si2-C1-H21=109.6614 C3-C1-H21=112.5973 C3-Si2-H21=101.0622 C4-C1-H21=100.7827 C4-Si2-H21= 68.4375 C3-C4-H21= 93.2898 C5-C1-H21=110.1573 Si2-H21-C5= 70.5017 C3-C5-H21= 91.8535 C4-C5-H21=102.0087 H6-C1-H21= 89.4979 Si2-H21-H6= 96.8828 C4-H6-H21= 77.7991 H6-C5-H21= 90.7341 H7-C1-H21=136.5121 H7-C4-H21= 72.1811 H7-C5-H21=135.296 H7-H6-H21= 91.754 C1-H21-H8= 79.4576 Si2-H21-H8= 71.9304 C3-H8-H21= 84.3744 C4-H8-H21= 84.4861 H8-C5-H21= 80.855 H8-H6-H21= 69.8926 H9-C4-H21=152.5312 H9-C5-H21=127.7341 H9-H6-H21=102.6002 H9-H8-H21=116.4797 H10-Si2-H21=116.8553 H10-C4-H21=109.9033 H10-C5-H21=108.783 H11-Si2-H21=107.3253 H11-C4-H21=103.0402 H11-H8-H21=100.5894 F12-C1-H21=133.5993 F12-Si2-H21=128.7636 C13-Si2-H21= 93.8903 C14-Si2-H21= 84.678 H18-Si2-H21=118.1824 H19-Si2-H21= 78.3084 H20-C1-H21=106.8657 Si2-H21-H20= 71.2412 C4-H21-H20= 92.1195 C5-H21-H20= 67.3451 H6-H21-H20= 77.3701 H7-H20-H21= 92.2023 H8-H21-H20=113.8819 F12-H20-H21=100.3818 Dihedral angles: C4-C3-Si2-C1= 9.83 C5-C1-Si2-C3= 15.14 C4-C5-C1-Si2= -36.9 C3-C4-C5-C1= 47.77 C5-C4-C3-Si2= -33.07 H6-C1-Si2-C3= 3.64 C4-H6-C1-Si2= -11.49 C3-C4-H6-C1= 24.48 H6-C4-C3-Si2= -27.4 H6-C5-C1-Si2=-160.21 H6-C5-C3-C1= 121.01 H6-C5-C3-Si2= 132.4 H6-C5-C4-C1= 123.82 H6-C5-C4-Si2= 148.94 H6-C5-C4-C3= 171.59 H7-C1-Si2-C3= 43.57 C4-H7-C1-Si2= -64.6 C3-C4-H7-C1= 76.63 H7-C4-C3-Si2= -60.32 H7-C5-C1-Si2= 82.02 H7-C5-C3-C1=-108.86 H7-C5-C3-Si2= -97.48 H7-C5-C4-C1=-119.06 H7-C5-C4-Si2= -93.94 H7-C5-C4-C3= -71.29 H6-H7-C1-Si2=-136.96 H6-H7-C1-C3=-107.29 H6-H7-C3-Si2= 92.41 H6-H7-C4-C1= 72.85 H6-H7-C4-Si2= 112.48 H6-H7-C4-C3= 149.48 H7-C5-H6-C1= 119.4 H7-C5-H6-C4=-118.64 H8-C3-Si2-C1= 38.62 H8-C4-C1-Si2=-101.63 H8-C4-C3-C1= 93.25 H8-C4-C3-Si2= 85.91 H8-C5-C1-Si2= -64.24 C3-H8-C5-C1= 76.55 C5-H8-C3-Si2= -61.62 H8-C4-C5-C1= -71.55 H8-C4-C5-Si2= -96.67 H8-C4-C5-C3=-119.32 H8-H6-C1-Si2= -38.84 C3-H8-H6-C1= 50.56 H6-H8-C3-Si2= -65.71 H8-C4-H6-C1= -95.48 H8-C5-H6-C1= -99.65 H6-C5-H8-C3=-170.79 H8-C4-C5-H6= 52.27 H8-C3-C1-H7= 89.02 H8-C4-H7-C1= -53.39 H8-C4-H7-C3=-130.03 H8-C5-H7-C1= 126.21 H7-C5-H8-C3= -53.17 H8-C4-C5-H7= 169.39 H8-H6-H7-C1= 72.11 H7-H6-H8-C3= -13.4 H8-C4-H7-H6= 19.45 H8-C5-H7-H6=-112.6 H9-C3-Si2-C1= -3.71 H9-C4-C1-Si2= 128.49 H9-C4-C3-C1=-149.19 H9-C4-C3-Si2=-156.53 H9-C5-C1-Si2= -31.27 C3-H9-C5-C1= 24.47 C5-H9-C3-Si2= -6.64 H9-C4-C5-C1= 171.6 H9-C4-C5-Si2= 146.48 H9-C4-C5-C3= 123.83 H9-H6-C1-Si2= -2.37 C3-H9-H6-C1= -0.07 H6-H9-C3-Si2= 2.53 H9-C4-H6-C1= 157.88 H9-C5-H6-C1=-147.04 H6-C5-H9-C3= 157.79 H9-C4-C5-H6= -64.58 H9-H7-C1-Si2= -68.66 C3-H9-H7-C1= 50.57 H7-H9-C3-Si2= -33.91 H9-C4-H7-C1=-170.85 H9-C4-H7-C3= 112.52 H9-C5-H7-C1= 140.44 H7-C5-H9-C3= -95.38 H9-C4-C5-H7= 52.54 H9-H7-H6-C1=-105.18 H6-H7-H9-C3= 114.37 H9-C4-H7-H6= -98. H9-C5-H7-H6= -98.37 H9-H8-C1-Si2= 88.88 H9-H8-C3-C1=-107.38 H9-H8-C3-Si2=-134.03 H9-C4-H8-C1= 153.64 H9-C4-H8-C3=-120.96 H9-H8-C5-C1= 149.2 H9-H8-C5-Si2= 110.67 H9-H8-C5-C3= 72.65 H9-C4-H8-C5= 119.91 H9-H8-H6-C1= 114.19 H9-C4-H8-H6= 98.3 H9-H8-C5-H6= -98.14 H8-H9-H7-C1= -13.64 H7-H9-H8-C3= 72.35 H9-H8-C5-H7= 19.48 H9-H8-H6-H7= 50.23 H10-C3-Si2-C1=-107.76 C4-H10-Si2-C1= 36.39 H10-C3-C4-C1= 108.86 H10-C3-C4-Si2= 116.2 H10-Si2-C1-C5= -9.2 H10-C3-C5-C1= 117.28 H10-C3-C5-Si2= 105.89 H10-C4-C5-C1= 76.32 C5-C4-H10-Si2= -60.24 H10-C3-C4-C5= 83.13 H10-Si2-C1-H6= -20.7 H10-C3-C1-H6= -87.45 H10-C4-H6-C1= 61.69 H6-C4-H10-Si2= -72.2 H10-C3-C4-H6= 88.8 H10-C5-H6-C1=-153.32 H10-Si2-C5-H6=-150.39 H10-C3-C5-H6=-121.71 H10-C4-C5-H6=-159.85 H10-Si2-C1-H7= 19.23 H10-C3-C1-H7= -42.86 H10-C4-H7-C1= 99.64 H7-C4-H10-Si2= -79.36 H10-C3-C4-H7= 55.88 H10-H7-C5-C1= -88.36 H10-Si2-C5-H7= 61.56 H10-C3-C5-H7= 8.41 H10-C4-C5-H7= -42.74 H10-H7-H6-C1= -71.62 H6-H7-H10-Si2= 74.55 H10-C3-H7-H6=-156.18 H10-C4-H7-H6= 172.48 H10-H7-C5-H6= 150.45 H10-Si2-C1-H8= -52.98 H10-C3-H8-C1= 104.12 H10-C4-H8-C1= -99.73 H8-C4-H10-Si2= 74.77 H10-C3-C4-H8=-157.89 H10-C5-H8-C1= -91.17 H10-Si2-C5-H8= -74.84 H10-C3-H8-C5= 69.16 H10-C4-H8-C5=-133.45 H10-C3-H8-H6= 65.06 H10-C4-H8-H6=-155.06 H10-C5-H8-H6= 156.18 H10-H7-C1-H8= 61.34 H10-H7-C5-H8= 37.86 H10-H7-H6-H8= 0.5 H9-H10-Si2-C1= 32.82 H9-C4-H10-Si2=-172.06 H10-C3-C4-H9= -40.33 H10-H9-C5-C1= 50.36 C5-H9-H10-Si2= -32.75 H10-C3-H9-C5= 106.43 H10-C4-H9-C5= 104.63 H10-H9-H6-C1= 24.49 H6-H9-H10-Si2= -34.35 H10-C3-H9-H6= 115.6 H10-C4-H9-H6= 129.74 H10-H9-C5-H6=-176.32 H10-H9-H7-C1= 78.19 H7-H9-H10-Si2= -58.76 H10-C3-H9-H7= 79.16 H10-C4-H9-H7= 82.29 H10-H9-C5-H7= -69.49 H10-H9-H7-H6= 141.98 H10-H9-H8-C1= -60.93 H8-H9-H10-Si2= 31.75 H10-C3-H8-H9= -3.25 H10-C4-H9-H8=-137. H10-H9-H8-C5= -77.13 H10-H9-H8-H6=-104.42 H11-C3-Si2-C1= 132.95 H11-C4-C1-Si2= -12.88 H11-C3-C4-C1=-132.03 H11-C3-C4-Si2=-124.69 H11-Si2-C1-C5= 32.97 H11-C3-C5-C1= -98.91 H11-C3-C5-Si2=-110.29 H11-C4-C5-C1= 33.97 C5-C4-H11-Si2= -9.67 H11-C3-C4-C5=-157.76 H11-Si2-C1-H6= 21.47 H11-C3-C1-H6= 108.22 H11-C4-H6-C1= -9.14 H6-C4-H11-Si2= 17.48 H11-C3-C4-H6=-152.09 H11-Si2-C5-H6=-110.17 H11-C3-C5-H6= 22.1 H11-C4-C5-H6= 157.79 H11-Si2-C1-H7= 61.4 H11-C3-C1-H7= 152.8 H11-C4-H7-C1= 79.42 H7-C4-H11-Si2= -45.35 H11-C3-C4-H7= 175. H11-Si2-C5-H7= 101.77 H11-C3-C5-H7= 152.23 H11-C4-C5-H7= -85.09 H11-C3-H7-H6= -42.37 H11-C4-H7-H6= 152.27 H8-H11-Si2-C1= 12.73 H11-C3-H8-C1=-141.82 H11-C4-H8-C1=-102.01 H8-C4-H11-Si2= 104.47 H11-C3-C4-H8= -38.78 H11-H8-C5-C1= 75.09 C5-H8-H11-Si2= -39.43 H11-C3-H8-C5=-176.78 H11-C4-H8-C5=-135.74 H11-H8-H6-C1= 51.03 H6-H8-H11-Si2= -43.55 H11-C3-H8-H6= 179.12 H11-C4-H8-H6=-157.35 H11-H8-C5-H6=-172.25 H11-H8-C1-H7= -90.7 H11-H8-C5-H7= -54.63 H11-H8-H6-H7= -12.93 H9-H11-Si2-C1= -25.42 H9-C4-H11-Si2=-149.22 H11-C3-C4-H9= 78.79 H11-H9-C5-C1= 12.03 C5-H9-H11-Si2= 9.26 H11-C3-H9-C5=-146.53 H11-C4-H9-C5= 149.76 H11-H9-H6-C1= -16.4 H6-H9-H11-Si2= 23.98 H11-C3-H9-H6=-137.36 H11-C4-H9-H6= 174.87 H11-H9-C5-H6= 145.35 H11-H9-H7-C1= 48.13 H7-H9-H11-Si2= -15.94 H11-C3-H9-H7=-173.8 H11-C4-H9-H7= 127.42 H11-H9-C5-H7=-107.82 H11-H9-H7-H6= 111.93 H9-H8-H11-Si2=-104.11 H11-C3-H8-H9= 110.81 H11-C4-H9-H8= -91.87 H11-H8-H9-C5= 103.49 H11-H8-H9-H6= 130.78 H11-H8-H9-H7= 97.7 H11-H10-Si2-C1= 107.72 H11-C3-H10-Si2= 124.25 H11-H10-C4-C1=-103.56 H11-H10-C4-Si2= -77.9 H11-C3-H10-C4=-122.5 H11-H10-C5-C1= -74.86 H11-H10-Si2-C5= 102.25 H11-C3-H10-C5=-158.6 H11-H10-C4-C5=-138.14 H11-H10-C4-H6=-150.1 H11-H10-C5-H6= 80.49 H11-H10-H7-C1= -46.68 H11-C3-H10-H7=-161.88 H11-H10-C4-H7=-157.26 H11-H10-H7-C5= -4.16 H11-H10-H7-H6= 14.96 H10-H11-H8-C1= 57.96 H8-H11-H10-Si2= -75.53 H11-H10-C4-H8= -3.13 H10-H11-H8-C5= 26.37 H10-H11-H8-H6= 22.25 H8-H11-H10-H7= -17.23 H11-C3-H10-H9=-105.17 H11-H10-C4-H9= 110.03 H11-H10-H9-C5=-102.55 H11-H10-H9-H6=-104.15 H11-H10-H9-H7=-128.56 H10-H11-H8-H9= -38.31 F12-Si2-C3-C1= 113.94 F12-Si2-C1-C4=-119.88 F12-C3-C4-C1= 23.17 F12-Si2-C3-C4= 123.78 F12-Si2-C1-C5= -98.65 F12-C3-C5-C1= 42.59 F12-Si2-C3-C5= 104.59 F12-C1-C5-C4= -69.99 F12-Si2-C5-C4=-121.79 F12-C3-C4-C5= -2.56 F12-Si2-C1-H6=-110.15 F12-C3-C1-H6=-143.26 F12-C1-H6-C4= -53.86 F12-Si2-C4-H6= 88.94 F12-C3-C4-H6= 3.11 F12-C1-C5-H6= 166.7 F12-Si2-C5-H6= 133.64 F12-C3-C5-H6= 163.6 F12-Si2-C1-H7= -70.22 F12-C3-C1-H7= -98.68 F12-Si2-C3-H7= 81.65 F12-C1-H7-C4= -94.67 F12-Si2-C4-H7= 45.6 F12-C3-C4-H7= -29.81 F12-C1-C5-H7= 48.92 F12-Si2-C5-H7= -14.41 F12-C3-C5-H7= -66.27 F12-C1-H7-H6=-167.03 F12-C3-H7-H6= 125.38 F12-Si2-C1-H8=-142.43 F12-C3-H8-C1= -8.52 F12-Si2-C3-H8= 152.57 F12-C1-C4-H8=-129.08 F12-Si2-C4-H8=-178.65 F12-C3-C4-H8= 116.42 F12-C1-C5-H8= -97.34 F12-Si2-C5-H8=-150.8 F12-C3-H8-C5= -43.48 F12-C1-H6-H8= -81.21 F12-C3-H8-H6= -47.58 F12-Si2-C3-H9= 110.23 F12-C1-C4-H9= 101.04 F12-Si2-C4-H9= -28. F12-C3-C4-H9=-126.02 F12-C1-C5-H9= -64.37 F12-Si2-C5-H9=-106.78 F12-C3-H9-C5= 35.72 F12-C1-H6-H9= -44.74 F12-C3-H9-H6= 44.88 F12-C1-H7-H9= -98.73 F12-C3-H9-H7= 8.44 F12-C1-H8-H9= 69.21 F12-C3-H8-H9=-115.9 F12-H10-C3-C1= -47.93 F12-Si2-C3-H10= 6.19 F12-H10-C4-C1= -6.49 F12-Si2-H10-C4= 145.7 F12-H10-C3-C4=-116.63 H10-F12-C1-C5= 28.09 F12-Si2-H10-C5= 114.78 F12-H10-C3-C5= -80.53 F12-H10-C4-C5= -41.07 H10-F12-C1-H6= 36.3 F12-H10-C4-H6= -53.03 F12-H10-C5-H6=-178.91 F12-H10-H7-C1= 49.03 F12-Si2-H10-H7= 94.03 F12-H10-C3-H7= -77.26 F12-H10-C4-H7= -60.19 F12-H10-H7-C5= 91.56 F12-H10-H7-H6= 110.67 H10-F12-C1-H8= -23.16 F12-H10-C3-H8=-131.58 F12-H10-C4-H8= 93.95 F12-H10-C5-H8= 122.95 H9-H10-F12-C1= -8.29 F12-Si2-H10-H9= 142.13 F12-H10-C3-H9=-133.96 F12-H10-C4-H9=-152.89 F12-H10-H9-C5= -7.74 F12-H10-H9-H6= -9.34 F12-H10-H9-H7= -33.75 F12-H10-H9-H8= 56.76 F12-Si2-C3-H11=-113.1 F12-C1-C4-H11= -40.33 F12-Si2-H11-C4= 114.07 F12-C3-H11-C4=-154.14 F12-C1-H8-H11= -9.16 F12-Si2-H11-H8= 140.63 F12-C3-H11-H8=-136.83 F12-Si2-H11-H9= 102.48 F12-C3-H11-H9= 178.02 H11-H10-F12-C1= 74.36F12-Si2-H10-H11=-142.97 F12-H10-C3-H11= 120.87 F12-H10-H11-C4= -97.09 F12-H10-H11-H8= -96.08 F12-H10-H11-H9=-122.53 C13-Si2-C3-C1=-124.66 C13-Si2-C1-C4= 118.66 C13-Si2-C3-C4=-114.83 C13-Si2-C1-C5= 139.88 C13-Si2-C3-C5=-134.01 C13-Si2-C5-C4= 82.34 C13-Si2-C1-H6= 128.38 C13-Si2-C4-H6=-112.85 C13-Si2-C5-H6= -22.23 C13-Si2-C1-H7= 168.31 C13-Si2-C3-H7=-156.96 C13-Si2-C4-H7=-156.19 C13-Si2-C5-H7=-170.29 C13-Si2-C1-H8= 96.11 C13-Si2-C3-H8= -86.04 C13-Si2-C4-H8= -20.44 C13-Si2-C5-H8= 53.32 C13-Si2-C3-H9=-128.38 C13-Si2-C4-H9= 130.21 C13-Si2-C5-H9= 97.34 C13-Si2-C3-H10= 127.58 C13-Si2-H10-C4=-106.98 C13-Si2-H10-C5=-137.91 C13-Si2-H10-H7=-158.66 C13-Si2-H10-H9=-110.55 C13-Si2-C3-H11= 8.29 C13-Si2-H11-C4=-134.96 C13-Si2-H11-H8=-108.4 C13-Si2-H11-H9=-146.55C13-Si2-H10-H11= -35.66 C13-Si2-F12-C1= 127.48 C13-F12-C3-C1= -77.18 C13-Si2-F12-C3=-127.49 C13-F12-C1-C4= 89.81 C13-F12-C3-C4=-100.81 C13-F12-C1-C5= 122.94 C13-F12-C3-C5=-102.3 C13-F12-C1-H6= 131.15 C13-F12-C1-H7= 144.01 C13-F12-C3-H7=-123.64 C13-F12-C1-H8= 71.69 C13-F12-C3-H8= -68.14 C13-F12-C3-H9=-130.95C13-Si2-F12-H10=-130.1 C13-F12-H10-C3= -25.01 C13-F12-H10-C4= -62.13 C13-F12-H10-C5= -82.08 C13-F12-H10-H7=-104.23 C13-F12-H10-H9= -76.32 C13-F12-C3-H11= 51.64C13-F12-H10-H11= 6.34 C14-Si2-C3-C1=-121.32 C14-Si2-C1-C4= 144.57 C14-Si2-C3-C4=-111.49 C14-Si2-C1-C5= 165.79 C14-Si2-C3-C5=-130.67 C14-Si2-C5-C4= 124.21 C14-Si2-C1-H6= 154.3 C14-Si2-C4-H6= -79.85 C14-Si2-C5-H6= 19.64 C14-Si2-C1-H7=-165.77 C14-Si2-C3-H7=-153.62 C14-Si2-C4-H7=-123.19 C14-Si2-C5-H7=-128.42 C14-Si2-C1-H8= 122.02 C14-Si2-C3-H8= -82.7 C14-Si2-C4-H8= 12.56 C14-Si2-C5-H8= 95.19 C14-Si2-C3-H9=-125.03 C14-Si2-C4-H9= 163.21 C14-Si2-C5-H9= 139.22 C14-Si2-C3-H10= 130.92 C14-Si2-H10-C4=-132.01 C14-Si2-H10-C5=-162.94 C14-Si2-H10-H7= 176.31 C14-Si2-H10-H9=-135.58 C14-Si2-C3-H11= 11.63 C14-Si2-H11-C4=-134.58 C14-Si2-H11-H8=-108.02 C14-Si2-H11-H9=-146.17C14-Si2-H10-H11= -60.69 C14-Si2-F12-C1= 102.51 C14-Si2-F12-C3=-152.46C14-Si2-F12-H10=-155.07 C14-C13-Si2-C1= 62.44 C14-C13-Si2-C3= 176.11 C14-C13-Si2-C4= 137.71 C14-C13-Si2-C5= 95.77C14-C13-Si2-H10=-158.15C14-C13-Si2-H11= 179.33 C14-C13-F12-C1= 95.61C14-C13-Si2-F12= -60.81 C14-C13-F12-C3= 158.99 C14-C13-F12-H10= 168.81 H15-F12-Si2-C1=-101.31 H15-F12-C3-C1= -72.15 H15-F12-Si2-C3= 153.66 H15-F12-C1-C4= 130.62 H15-F12-Si2-C4=-172.13 H15-F12-C3-C4= -95.78 H15-F12-C1-C5= 163.75 H15-F12-Si2-C5=-137.62 H15-F12-C3-C5= -97.27 H15-F12-C1-H6= 171.96 H15-F12-C1-H7=-175.17 H15-F12-C3-H7=-118.61 H15-F12-C1-H8= 112.5 H15-F12-C3-H8= -63.11 H15-F12-C3-H9=-125.92H15-F12-Si2-H10= 156.27 H15-F12-H10-C3= -27.93 H15-F12-H10-C4= -65.06 H15-F12-H10-C5= -85. H15-F12-H10-H7=-107.16 H15-F12-H10-H9= -79.24H15-F12-Si2-H11= 129.97 H15-F12-C3-H11= 56.67 H15-F12-H10-H11= 3.42 H15-C13-Si2-C1= 86.32 H15-C13-Si2-C3=-160.01 H15-C13-Si2-C4= 161.6 H15-C13-Si2-C5= 119.66H15-C13-Si2-H10=-134.26 H15-C13-Si2-H11=-156.78 H15-C13-F12-C1= 109.91H15-C13-Si2-F12= -36.93 H15-C13-F12-C3= 173.29H15-C13-F12-H10=-176.89 H15-C14-Si2-C1= 107.37 H15-C14-Si2-C3=-132.56 H15-C14-Si2-C4= 167.57 H15-C14-Si2-C5= 118.33 H15-C14-Si2-H10= -84.14H15-C14-Si2-H11=-127.19 C14-H15-F12-C1= -40.39 H15-C14-Si2-F12= -3.25 C14-H15-F12-C3= 13.97C14-H15-F12-H10= 24.93 H15-C14-C13-Si2= 59.86H15-C14-C13-F12= 30.66 H16-C13-Si2-C1= 62.5 H16-C13-Si2-C3= 176.17 H16-C13-Si2-C4= 137.78 H16-C13-Si2-C5= 95.84 H16-C13-Si2-H10=-158.08H16-C13-Si2-H11= 179.4 H16-C13-F12-C1= 110.64 H16-C13-Si2-F12= -60.75 H16-C13-F12-C3= 174.02H16-C13-F12-H10=-176.16 H16-C14-Si2-C1=-126.39 H16-C14-Si2-C3= -6.32 H16-C14-Si2-C4= -66.19 H16-C14-Si2-C5=-115.42H16-C14-Si2-H10= 42.11H16-C14-Si2-H11= -0.94 H16-C14-Si2-F12= 122.99H16-C14-C13-Si2= 179.92H16-C14-C13-F12= 150.72 H16-H15-F12-C1= -62.14H16-H15-F12-Si2= -25. H16-H15-F12-C3= -7.79 H16-H15-F12-H10= 3.18H16-H15-C13-Si2=-160.36H16-H15-C13-F12= 179.14 H16-C14-H15-F12=-151.54H16-C14-H15-C13=-122.68 H17-C13-Si2-C1= 38.58 H17-C13-Si2-C3= 152.25 H17-C13-Si2-C4= 113.86 H17-C13-Si2-C5= 71.92 H17-C13-Si2-H10= 177.99H17-C13-Si2-H11= 155.48 H17-C13-F12-C1= 68.11 H17-C13-Si2-F12= -84.67 H17-C13-F12-C3= 131.49H17-C13-F12-H10= 141.31 H17-C14-Si2-C1= 0.15 H17-C14-Si2-C3= 120.22 H17-C14-Si2-C4= 60.35 H17-C14-Si2-C5= 11.12H17-C14-Si2-H10= 168.64H17-C14-Si2-H11= 125.6 H17-C14-Si2-F12=-110.47H17-C14-C13-Si2= -60.09H17-C14-C13-F12= -89.29 H17-H15-F12-C1= -3.43H17-H15-F12-Si2= 33.72 H17-H15-F12-C3= 50.93 H17-H15-F12-H10= 61.89H17-H15-C13-Si2= -94.37H17-H15-C13-F12=-114.87 H17-C14-H15-F12= 93.81H17-C14-H15-C13= 122.66H16-H17-C13-Si2= 160.25 H16-H17-C13-F12= 126.51H17-C14-H16-C13=-122.77H16-H17-H15-F12=-131.08 H16-H17-H15-C13= -75.57H17-C14-H16-H15= 114.74 H18-Si2-C3-C1=-147.08 H18-Si2-C1-C4= 114.8 H18-Si2-C3-C4=-137.25 H18-Si2-C1-C5= 136.03 H18-Si2-C3-C5=-156.43 H18-Si2-C5-C4= 44.31 H18-Si2-C1-H6= 124.53 H18-Si2-C4-H6=-144.05 H18-Si2-C5-H6= -60.27 H18-Si2-C1-H7= 164.46 H18-Si2-C3-H7=-179.38 H18-Si2-C4-H7= 172.61 H18-Si2-C5-H7= 151.68 H18-Si2-C1-H8= 92.26 H18-Si2-C3-H8=-108.46 H18-Si2-C4-H8= -51.64 H18-Si2-C5-H8= 15.29 H18-Si2-C3-H9=-150.79 H18-Si2-C4-H9= 99.01 H18-Si2-C5-H9= 59.31 H18-Si2-C3-H10= 105.16 H18-Si2-H10-C4=-121.88 H18-Si2-H10-C5=-152.81 H18-Si2-H10-H7=-173.55 H18-Si2-H10-H9=-125.45 H18-Si2-C3-H11= -14.13 H18-Si2-H11-C4=-156.31 H18-Si2-H11-H8=-129.75 H18-Si2-H11-H9=-167.9 H18-Si2-H10-H11= -50.55 H18-Si2-F12-C1= 149.69 H18-Si2-F12-C3=-105.27H18-Si2-F12-H10=-107.88 H18-C13-Si2-C1=-174.41 H18-C13-Si2-C3= -60.74 H18-C13-Si2-C4= -99.14 H18-C13-Si2-C5=-141.08 H18-C13-Si2-H10= -35. H18-C13-Si2-H11= -57.52 H18-C13-F12-C1=-154.2 H18-C13-Si2-F12= 62.34 H18-C13-F12-C3= -90.83H18-C13-F12-H10= -81. C14-H18-Si2-C1= 41.57 C14-H18-Si2-C3= 160.54 C14-H18-Si2-C4= 132.88 C14-H18-Si2-C5= 104.8 C14-H18-Si2-H10=-174.15C14-H18-Si2-H11= 155.02 C14-H18-Si2-F12= -88.18H18-C13-C14-Si2=-122.01 H15-H18-Si2-C1= 67.31 H15-H18-Si2-C3=-173.72 H15-H18-Si2-C4= 158.62 H15-H18-Si2-C5= 130.54 H15-H18-Si2-H10=-148.41H15-H18-Si2-H11=-179.24 H18-H15-F12-C1= -89.17 H15-H18-Si2-F12= -62.44 H18-H15-F12-C3= -34.81H18-H15-F12-H10= -23.85 H18-C13-H15-F12= -88.75H15-C14-H18-Si2= 86.83H18-C14-H15-F12= -53.78 H18-C13-C14-H15= -62.14 H16-H18-Si2-C1= 35.06 H16-H18-Si2-C3= 154.03 H16-H18-Si2-C4= 126.37 H16-H18-Si2-C5= 98.29H16-H18-Si2-H10= 179.35 H16-H18-Si2-H11= 148.51H16-H18-Si2-F12= -94.69H16-C14-H18-Si2=-165.04 H18-C13-C14-H16= 57.91H15-H16-H18-Si2= 53.29H18-H16-H15-F12= -26.31 H18-C13-H15-H16= 90.39H18-C14-H16-H15= -98.74H17-C14-H18-Si2= -40.27 H18-C13-C14-H17= 177.9 H17-H15-H18-Si2= -68.75H18-C13-H15-H17= 156.38 H18-C14-H17-H15= 123.99H17-H16-H18-Si2= -4.23H18-C13-H17-H16= 30.17 H18-C14-H17-H16=-121.2 H18-H16-H17-H15= 66.69 H19-Si2-C3-C1=-104.44 H19-Si2-C1-C4= 96.16 H19-Si2-C3-C4= -94.61 H19-Si2-C1-C5= 117.39 H19-Si2-C3-C5=-113.79 H19-Si2-C5-C4= 69.67 H19-Si2-C1-H6= 105.89 H19-Si2-C4-H6=-106.63 H19-Si2-C5-H6= -34.9 H19-Si2-C1-H7= 145.82 H19-Si2-C3-H7=-136.74 H19-Si2-C4-H7=-149.98 H19-Si2-C5-H7= 177.04 H19-Si2-C1-H8= 73.61 H19-Si2-C3-H8= -65.82 H19-Si2-C4-H8= -14.23 H19-Si2-C5-H8= 40.65 H19-Si2-C3-H9=-108.15 H19-Si2-C4-H9= 136.42 H19-Si2-C5-H9= 84.68 H19-Si2-C3-H10= 147.8 H19-Si2-H10-C4= -77.79 H19-Si2-H10-C5=-108.72 H19-Si2-H10-H7=-129.47 H19-Si2-H10-H9= -81.37 H19-Si2-C3-H11= 28.51 H19-Si2-H11-C4=-113.91 H19-Si2-H11-H8= -87.35 H19-Si2-H11-H9=-125.49H19-Si2-H10-H11= -6.47 H19-Si2-F12-C1= 129.83 H19-Si2-F12-C3=-125.13H19-Si2-F12-H10=-127.74 H19-C13-Si2-C1= -60.88 H19-C13-Si2-C3= 52.8 H19-C13-Si2-C4= 14.4 H19-C13-Si2-C5= -27.54 H19-C13-Si2-H10= 78.54H19-C13-Si2-H11= 56.02 H19-C13-F12-C1= -37.95 H19-C13-Si2-F12= 175.87 H19-C13-F12-C3= 25.42H19-C13-F12-H10= 35.24 C14-H19-Si2-C1= 93.57 C14-H19-Si2-C3=-167.15 C14-H19-Si2-C4= 158.51 C14-H19-Si2-C5= 127. C14-H19-Si2-H10=-152. C14-H19-Si2-H11=-156.29 C14-H19-Si2-F12= -38.65H19-C13-C14-Si2= 121.95H19-Si2-F12-H15= 28.53 H19-C13-H15-F12= 150.4 H15-C14-H19-Si2= 39.91H19-C14-H15-F12= -30.18 H19-C13-C14-H15=-178.19 H16-H19-Si2-C1= 100.11 H16-H19-Si2-C3=-160.61 H16-H19-Si2-C4= 165.06 H16-H19-Si2-C5= 133.54H16-H19-Si2-H10=-145.45 H16-H19-Si2-H11=-149.75H16-H19-Si2-F12= -32.1 H16-C14-H19-Si2= 164.91 H19-C13-C14-H16= -58.13H15-H16-H19-Si2= 4.18H19-H16-H15-F12= 9.52 H19-C13-H15-H16= -30.46H19-C14-H16-H15=-146.25 H17-H19-Si2-C1= 67.9 H17-H19-Si2-C3= 167.18 H17-H19-Si2-C4= 132.85 H17-H19-Si2-C5= 101.33 H17-H19-Si2-H10=-177.66H17-H19-Si2-H11= 178.04H17-H19-Si2-F12= -64.31 H17-C14-H19-Si2= -87.15H19-C13-C14-H17= 61.86H15-H17-H19-Si2= 68.31 H19-H17-H15-F12= -65.19H19-C13-H15-H17= 35.53H19-C14-H17-H15= 147.25 H17-H16-H19-Si2= -53.49H19-C13-H17-H16= -90.63H19-C14-H17-H16= -97.94 H19-H16-H17-H15= 102.44 H18-H19-Si2-C1= 162.78 H18-H19-Si2-C3= -97.94 H18-H19-Si2-C4=-132.27 H18-H19-Si2-C5=-163.79H18-H19-Si2-H10= -82.78 H18-H19-Si2-H11= -87.08H18-H19-Si2-F12= 30.57H19-C13-H18-Si2=-114.94 C14-H18-H19-Si2= -84.64H19-C13-H18-C14= 118.93H15-H18-H19-Si2= -76.03 H19-H18-H15-F12= 100.3 H19-C13-H18-H15= 143.16H19-H18-C14-H15= 159.33 H16-H18-H19-Si2=-111.83H19-C13-H18-H16= 95.87H19-H18-C14-H16= -92.53 H19-H18-H16-H15= 115.59H19-H18-C14-H17= 32.24H19-H18-H15-H17= -0.31 H19-H18-H16-H17= 58.07 H20-C1-Si2-C3= 137.88 H20-C1-C4-Si2=-110.28 H20-C1-C4-C3=-102.88 H20-Si2-C3-C4= 26.48 H20-C1-C5-Si2=-123.68 H20-C1-C5-C3=-134.93 H20-C5-C3-Si2= -7.88 H20-C1-C5-C4=-160.58 C4-C5-H20-Si2= -14.32 H20-C5-C4-C3= 35.68 H6-H20-Si2-C3= -19.12 H20-C1-H6-C4=-149.14 C4-H6-H20-Si2= 5.74 H20-H6-C4-C3= 12.84 H20-C1-C5-H6= 76.11 H6-C5-H20-Si2=-152.47 H20-C5-H6-C4= 148.93 H20-C1-H7-C3=-144.16 H7-H20-Si2-C3= 18.42 H20-C1-H7-C4=-179.09 C4-H7-H20-Si2= -42.83 H20-H7-C4-C3= 76.23 H20-C1-C5-H7= -41.66 H7-C5-H20-Si2= 100.92 H20-C5-H7-C3=-102.8 H20-C5-H7-C4=-136.35 H20-C1-H7-H6= 108.55 H6-H7-H20-Si2=-107.3 H20-H7-H6-C4= 103.58 H20-C5-H7-H6= 103.61 H20-C1-C3-H8= 152.41 H20-Si2-C3-H8= 55.27 H20-C1-C4-H8= 148.1 H20-Si2-C4-H8= 98.18 H20-C1-C5-H8= 172.08 H8-C5-H20-Si2= -49.75 H20-C5-H8-C3= 80.92 H20-C5-C4-H8= -83.64 H20-C1-H6-H8=-176.49 H8-H6-H20-Si2= -19.62 H20-H6-H8-C3= 49.17 H20-H6-C4-H8=-107.13 H20-C5-H8-H6=-108.29 H20-H7-C3-H8= -89.58 H20-H7-C4-H8= -53.8 H20-H7-H6-H8= 97.76 H20-C1-C3-H9= 107.92 H20-Si2-C3-H9= 12.93 H20-C1-C4-H9= 18.21 H20-Si2-C4-H9=-111.17 H20-C1-C5-H9=-154.95 H9-C5-H20-Si2= 11.48 H20-C5-H9-C3= -6.46 H20-C5-C4-H9= 159.51 H20-C1-H6-H9=-140.02 H9-H6-H20-Si2= 20.18 H20-H6-H9-C3= -15.72 H20-H6-C4-H9= 146.24 H20-C5-H9-H6=-164.25 H20-C1-H7-H9= 176.85 H9-H7-H20-Si2= -47.44 H20-H7-H9-C3= 52.25 H20-H7-C4-H9=-171.26 H20-C5-H9-H7= 88.92 H20-H7-H9-H6= -62.11 H20-C1-H8-H9= -50.95 H20-C5-H8-H9= 153.57 H20-H6-H8-H9= 112.79 H20-H7-H9-H8= -11.95 H20-C1-Si2-H10= 113.54 H20-C1-C3-H10= 20.53 H20-Si2-C3-H10= -91.11 H20-C1-C4-H10= -76.55 H20-Si2-H10-C4= 59.13 H20-C1-C5-H10=-116.23 H10-Si2-H20-C5= -35.46 H20-C5-C3-H10= 98.01 H20-C5-C4-H10= 64.24 H10-Si2-H20-H6= -46.01 H20-H6-C4-H10= 50.04 H20-C1-H7-H10=-130.55 H10-Si2-H20-H7= -8.46 H20-H7-C3-H10= 126.32 H20-H7-C4-H10= 99.23 H20-C5-H7-H10=-105.94 H20-Si2-H10-H9= 55.56 H20-C5-H9-H10= 19.42 H20-H6-H9-H10= 8.84 H20-H7-H9-H10= 79.87 H20-C1-Si2-H11= 155.71 H20-C1-C3-H11=-143.8 H20-Si2-C3-H11= 149.6 H20-C1-C4-H11=-123.15 H20-Si2-H11-C4= -1.25 H11-Si2-H20-C5= 6.84 H20-C5-C3-H11=-118.17 H20-C5-C4-H11= 21.88 H11-Si2-H20-H6= -3.72 H20-H6-C4-H11= -20.78 H11-Si2-H20-H7= 33.83 H20-H7-C3-H11=-119.88 H20-H7-C4-H11= 79.02 H20-C1-H8-H11=-129.31 H20-Si2-H11-H8= 25.31 H20-C5-H8-H11= 79.46 H20-H6-H8-H11= 49.64 H20-Si2-H11-H9= -12.83 H20-C5-H9-H11= -18.9 H20-H6-H9-H11= -32.05 H20-H7-H9-H11= 49.81 H20-Si2-H10-H11= 130.45 H20-C5-H10-H11= -99.8 H20-H7-H10-H11= -66.94 H20-C1-Si2-F12= 24.09 H20-C1-C3-F12= -35.28 H20-Si2-F12-C3= 114.26 H20-F12-C3-C4= -15.52 F12-Si2-H20-C5=-119.53 H20-C5-C3-F12= 23.33 F12-H20-C5-C4= -42.73 F12-Si2-H20-H6=-130.08 H6-H20-F12-C3= 19.77 F12-H20-H6-C4= -20.77 F12-H20-C5-H6= 179.12 F12-Si2-H20-H7= -92.53 H20-H7-C3-F12= 47.87 F12-H20-H7-C4= -76.52 F12-H20-C5-H7= 72.51 F12-H20-H7-H6=-140.99 H20-F12-C3-H8= 17.16 F12-H20-C5-H8= -78.16 F12-H20-H6-H8= -46.13 H20-F12-C3-H9= -45.65 F12-H20-C5-H9= -16.94 F12-H20-H6-H9= -6.33 F12-H20-H7-H9= -81.12 H20-C1-F12-H10= 140.18 H20-Si2-F12-H10= 111.65 H20-F12-H10-C3= 56.5 H20-F12-H10-C4= 19.37 H20-C5-H10-F12= 0.8 H10-F12-H20-H6= 1.13 H20-H7-H10-F12= 28.78 H20-F12-H10-H9= 5.19 H20-F12-C3-H11= 136.93H20-F12-H10-H11= 87.84 H20-C1-Si2-C13= -97.38 C13-Si2-H20-C5= 132.55 C13-Si2-H20-H6= 122. C13-Si2-H20-H7= 159.55 H20-C1-F12-C13=-124.97H20-Si2-C13-F12= 97.24 C13-F12-H20-C5= 89.13 C13-F12-H20-H6= 89.5 C13-F12-H20-H7= 114.91 H20-C1-Si2-C14= -71.46 C14-Si2-H20-C5= 149.26 C14-Si2-H20-H6= 138.71 C14-Si2-H20-H7= 176.26H20-Si2-C13-C14= 36.43H20-F12-C13-C14= 78.06 H20-C1-F12-H15= -84.16H20-Si2-F12-H15= -92.09 H15-F12-H20-C5= 133.23 H15-F12-H20-H6= 133.61 H15-F12-H20-H7= 159.01H20-Si2-C13-H15= 60.32 H20-F12-C13-H15= 92.36H20-Si2-C14-H15= 85.48H20-F12-H15-C14= -61.69 H20-Si2-C13-H16= 36.5 H20-F12-C13-H16= 93.09H20-Si2-C14-H16=-148.27 H20-F12-H15-H16= -83.44H20-Si2-C13-H17= 12.58H20-F12-C13-H17= 50.56 H20-Si2-C14-H17= -21.73H20-F12-H15-H17= -24.73 H20-C1-Si2-H18=-101.23 H18-Si2-H20-C5= 146.04 H18-Si2-H20-H6= 135.49 H18-Si2-H20-H7= 173.04 H20-Si2-C13-H18= 159.58H20-F12-C13-H18=-171.76H20-Si2-H18-C14= 4.39 H20-Si2-H18-H15= 30.13H20-F12-H15-H18=-110.47H20-Si2-H18-H16= -2.12 H20-C1-Si2-H19=-119.87 H19-Si2-H20-C5= 104.89 H19-Si2-H20-H6= 94.34 H19-Si2-H20-H7= 131.89H20-Si2-C13-H19= -86.88H20-F12-C13-H19= -55.51 H20-Si2-H19-C14= 71.82H20-Si2-H19-H16= 78.36H20-Si2-H19-H17= 46.15 H20-Si2-H19-H18= 141.03 H21-C1-Si2-C3=-102.27 H21-C1-C4-Si2= 107.63 H21-C1-C4-C3= 115.02 H21-Si2-C3-C4= -14.64 H21-C1-C5-Si2= 117.05 H21-C1-C5-C3= 105.8 C5-H21-Si2-C3= 40.96 H21-C1-C5-C4= 80.15 C4-C5-H21-Si2= -63.13 H21-C5-C4-C3= 76.06 H6-H21-Si2-C3= 38.7 H21-C1-H6-C4= 103.59 C4-H6-H21-Si2= -36.11 H21-H6-C4-C3= 50.79 H21-C1-C5-H6= -43.16 H6-C5-H21-Si2=-174.97 H21-C5-H6-C4= 103.19 H21-C1-H7-C3= 100.12 H21-Si2-C3-H7= -56.76 H21-C1-H7-C4= 65.19 H21-Si2-C4-H7= -77.44 H21-C4-H7-C3= -90.84 H21-C1-C5-H7=-160.93 H7-C5-H21-Si2= 70.4 H21-C5-H7-C3= -97.84 H21-C5-H7-C4=-131.39 H21-C1-H7-H6= -7.17 H7-H6-H21-Si2= 28.33 H21-H6-H7-C3= -59.71 H21-H6-H7-C4= -75.74 H21-C5-H7-H6= 108.57 H8-H21-C1-Si2= 74.98 H21-C1-C3-H8= -43.78 H21-Si2-C3-H8= 14.15 H21-C1-C4-H8= 6. H21-Si2-C4-H8= 58.31 H21-H8-C4-C3= -87.7 H21-C1-C5-H8= 52.81 H8-C5-H21-Si2= -82.57 H21-C5-H8-C3= 98.86 H21-C5-C4-H8= -43.26 H21-C1-H6-H8= 76.24 H8-H6-H21-Si2= -62.36 H21-H6-H8-C3= 78.01 H21-H6-C4-H8= -69.17 H21-C5-H8-H6= -90.34 H8-H21-C1-H7= -51.09 H21-H8-C3-H7= 62.06 H21-H8-C4-H7= 38.83 H21-C1-C3-H9= -88.27 H21-Si2-C3-H9= -28.18 H21-C1-C4-H9=-123.89 H21-Si2-C4-H9=-151.04 H21-C4-H9-C3=-154.83 H21-C1-C5-H9= 85.78 H9-C5-H21-Si2= -74.67 H21-C5-H9-C3= 60.86 H21-C5-C4-H9=-160.11 H21-C1-H6-H9= 112.72 H9-H6-H21-Si2= -37.91 H21-H6-H9-C3= 24.85 H21-H6-C4-H9=-175.81 H21-C5-H9-H6= -96.93 H21-C1-H7-H9= 61.13 H21-C4-H9-H7= -54.92 H21-C5-H9-H7= 156.24 H21-H6-H7-H9=-102.99 H9-H8-H21-C1= 24.05 H9-H8-H21-Si2= 70.76 H21-H8-H9-C3= -70.9 H21-H8-C4-H9= 151.35 H21-C5-H8-H9= 171.52 H21-H6-H8-H9= 141.64 H21-H8-H9-H7= 1.45 H21-C1-Si2-H10=-126.61 H21-C1-C3-H10=-175.66 H21-Si2-C3-H10=-132.23 H21-C1-C4-H10= 141.35 H21-Si2-H10-C4= 14.41 H21-C4-C3-H10= 128.34 H21-C1-C5-H10= 124.5 H10-Si2-H21-C5= 20.51 H21-C5-C3-H10= 144.21 H21-C5-C4-H10= 104.61 H10-Si2-H21-H6= 18.25 H21-H6-C4-H10= 88. H21-C1-H7-H10= 113.73 H21-Si2-H10-H7= -37.27 H21-C4-H10-H7= 67.83 H21-C5-H7-H10=-100.98 H21-H6-H7-H10= -69.42 H10-Si2-H21-H8= -31.72 H21-H8-C3-H10= 118.55 H21-H8-C4-H10=-102.02 H21-Si2-H10-H9= 10.84 H21-C4-H10-H9= 160.53 H21-C5-H9-H10= 86.75 H21-H6-H9-H10= 49.41 H21-H8-H9-H10= -69.89 H21-C1-Si2-H11= -84.43 H21-C1-C3-H11= 20.01 H21-Si2-C3-H11= 108.48 H21-C1-C4-H11= 94.75 H21-Si2-H11-C4= -39.53 H21-C4-C3-H11=-112.55 H11-Si2-H21-C5= 63.69 H21-C5-C3-H11= -71.98 H21-C5-C4-H11= 62.26 H11-Si2-H21-H6= 61.44 H21-H6-C4-H11= 17.18 H11-H8-H21-C1= -58.37 H21-Si2-H11-H8= -12.97 H21-H8-C3-H11=-127.39 H21-H8-C4-H11=-104.3 H21-C5-H8-H11= 97.4 H21-H6-H8-H11= 78.49 H21-Si2-H11-H9= -51.12 H21-C4-H11-H9=-178.89 H21-C5-H9-H11= 48.42 H21-H6-H9-H11= 8.52 H21-H8-H11-H9= 115.15H21-Si2-H10-H11= 85.73 H21-C4-H10-H11= -89.43 H21-C5-H10-H11= -50.68 H21-H8-H11-H10= 76.84 H21-C1-Si2-F12= 143.94 H21-C1-C3-F12= 128.53 H21-Si2-F12-C3= 123.34 H21-C4-C3-F12= 42.65 F12-Si2-H21-C5= -85.79 H21-C5-C3-F12= 69.52 F12-Si2-H21-H6= -88.05 F12-C1-H21-H8= 100.57 F12-Si2-H21-H8=-138.02 H21-H8-C3-F12= 5.9 H21-C1-F12-H10=-111.73H21-Si2-F12-H10= 120.73 H21-C4-H10-F12= 7.64 H21-C5-H10-F12= 49.92 H21-C1-Si2-C13= 22.48 C13-Si2-H21-C5= 159.41 C13-Si2-H21-H6= 157.15 C13-Si2-H21-H8= 107.18 H21-C1-F12-C13= -16.88H21-Si2-C13-F12= 132.42 H21-C1-Si2-C14= 48.39 C14-Si2-H21-C5=-173.16 C14-Si2-H21-H6=-175.42 C14-Si2-H21-H8= 134.61 H21-Si2-C13-C14= 71.61 H21-C1-F12-H15= 23.93H21-Si2-F12-H15= -83. H21-Si2-C13-H15= 95.49H21-Si2-C14-H15= 125.57H21-Si2-C13-H16= 71.67 H21-Si2-C14-H16=-108.18H21-Si2-C13-H17= 47.75H21-Si2-C14-H17= 18.35 H21-C1-Si2-H18= 18.63 H18-Si2-H21-C5= 152.34 H18-Si2-H21-H6= 150.08 H18-Si2-H21-H8= 100.11H21-Si2-C13-H18=-165.24H21-Si2-H18-C14= 50.24 H21-Si2-H18-H15= 75.98H21-Si2-H18-H16= 43.73 H21-C1-Si2-H19= -0.02 H19-Si2-H21-C5= 139.4 H19-Si2-H21-H6= 137.14 H19-Si2-H21-H8= 87.17 H21-Si2-C13-H19= -51.7 H21-Si2-H19-C14= 93.56H21-Si2-H19-H16= 100.11 H21-Si2-H19-H17= 67.9 H21-Si2-H19-H18= 162.78 H21-C1-H20-Si2=-121.41 H20-H21-Si2-C3= 112.82 H20-H21-Si2-C4= 104.15 H20-H21-C4-C3= -77.13 H21-C1-H20-C5= 121.16 H20-H21-C5-Si2= -77.18 H20-H21-C5-C3=-105.95 H20-H21-C5-C4=-140.31 H21-C1-H20-H6= 93.78 H20-H21-H6-C4=-105.07 H20-H21-C5-H6= 107.85 H21-C1-H20-H7= 139.62 H7-H20-H21-Si2= -73.96 H21-H20-H7-C3= 55.34 H21-H20-H7-C4= 23.64 H20-H21-C5-H7= -6.78 H21-H20-H7-H6= -40.83 H20-C1-H21-H8=-160.81 H20-H21-H8-C3= -49.43 H20-H21-H8-C4= -6.99 H20-H21-C5-H8=-159.75 H20-H21-H6-H8=-131.32 H8-H21-H20-H7= -14.53 H20-H21-C4-H9= 79.58 H20-H21-C5-H9=-151.85 H20-H21-H6-H9=-106.88 H21-H20-H7-H9= 19.03 H20-H21-H8-H9= 11.71 H20-H21-Si2-H10= 92.37 H20-H21-C4-H10= -54.16 H20-H21-C5-H10= -93.1 H21-H20-H7-H10= 73.37H20-H21-Si2-H11= 135.56 H20-H21-C4-H11=-102.75 H20-H21-H8-H11= -70.71 H21-C1-H20-F12=-134. H20-H21-Si2-F12= -13.93 H21-H20-F12-C3= -45.2 F12-H20-H21-C4= 62.81 F12-H20-H21-C5= 82.08 F12-H20-H21-H6= 107.86 F12-H20-H21-H8= 65.41H21-H20-F12-H10= -63.84 H20-H21-Si2-C13=-128.73H21-H20-F12-C13= 24.54H20-H21-Si2-C14=-101.3 H21-H20-F12-H15= 68.64H20-H21-Si2-H18=-135.8 H20-H21-Si2-H19=-148.74 Internal coordinates for the vibr. average structure at 298.15K (Sa) Interatomic distances: 1 2 3 4 5 1 C 0.000000 2 Si 1.887828 0.000000 3 C 2.814283 1.889168 0.000000 4 C 2.514536 2.711529 1.541421 0.000000 5 C 1.538742 2.698868 2.521605 1.545372 0.000000 6 H 2.188422 3.679889 3.476218 2.191136 1.088082 7 H 2.153660 3.065674 2.841691 2.155762 1.084944 8 H 2.837131 3.126123 2.158954 1.083892 2.154065 9 H 3.465564 3.671184 2.183212 1.083606 2.187396 10 H 3.423556 2.456267 1.080569 2.169509 2.962865 11 H 3.674924 2.544622 1.081311 2.191549 3.448959 12 F 2.883016 1.628423 2.878172 3.872180 3.621844 13 C 3.211944 1.878724 3.218642 4.114334 4.299588 14 C 3.749622 2.875661 4.559399 5.308314 5.133415 15 H 4.050836 3.075546 4.851496 5.719894 5.435366 16 H 4.724939 3.826521 5.368733 6.146599 6.085200 17 H 3.383876 3.079223 4.818477 5.281823 4.869342 18 H 4.080938 2.430213 3.411726 4.588018 5.000789 19 H 3.406912 2.430746 3.355326 4.011169 4.365253 20 H 1.080587 2.531383 3.698537 3.452470 2.192897 21 H 1.081523 2.472260 3.384368 2.926149 2.163720 6 7 8 9 10 6 H 0.000000 7 H 1.740523 0.000000 8 H 2.454029 3.034095 0.000000 9 H 2.583417 2.454557 1.734206 0.000000 10 H 3.954932 2.881189 3.027452 2.412231 0.000000 11 H 4.294528 3.876895 2.401886 2.671099 1.732848 12 F 4.652063 3.504283 4.547693 4.626765 2.827508 13 C 5.114959 4.866226 4.104943 5.122209 3.933870 14 C 5.851232 5.648846 5.303876 6.358763 5.199682 15 H 6.229046 5.767326 5.891996 6.728730 5.303272 16 H 6.761512 6.660674 6.022987 7.194752 6.047495 17 H 5.439245 5.442339 5.223088 6.358039 5.524024 18 H 5.896868 5.469013 4.637428 5.494485 3.968996 19 H 5.037743 5.118810 3.723753 5.018585 4.258635 20 H 2.662682 2.414106 3.870831 4.296582 4.116254 21 H 2.426686 3.028575 2.839004 3.920566 4.193357 11 12 13 14 15 11 H 0.000000 12 F 3.590667 0.000000 13 C 3.289760 2.810405 0.000000 14 C 4.768476 3.342010 1.508925 0.000000 15 H 5.163980 2.998660 2.119135 1.036557 0.000000 16 H 5.412822 4.313944 2.157724 1.064328 1.689742 17 H 5.159149 3.679407 2.127051 1.039211 1.664158 18 H 3.254595 3.017303 1.066566 2.119517 2.465944 19 H 3.233919 3.706663 1.066081 2.119464 2.985536 20 H 4.627054 2.982243 3.786586 3.963881 4.063054 21 H 4.036849 3.712584 3.215744 3.632403 4.161938 16 17 18 19 20 16 H 0.000000 17 H 1.688428 0.000000 18 H 2.473674 2.992325 0.000000 19 H 2.469602 2.478399 1.695833 0.000000 20 H 4.975591 3.469146 4.664551 4.151389 0.000000 21 H 4.474746 3.089608 4.204537 3.123271 1.735453 21 21 H 0.000000 Interatomic angles: C1-Si2-C3= 96.3373 Si2-C1-C4= 74.5173 C1-C4-C3= 84.2349 Si2-C3-C4=103.9848 Si2-C1-C5=103.4595 C1-C5-C3= 84.0381 Si2-C3-C5= 73.8909 C1-C5-C4=109.2376 Si2-C5-C4= 73.8539 C3-C4-C5=109.5515 Si2-C1-H6=128.8983 C3-C1-H6= 87.0902 C1-H6-C4= 70.0806 Si2-C4-H6= 96.7085 C3-C4-H6=136.5886 C1-C5-H6=111.6894 Si2-C5-H6=149.756 C3-C5-H6=145.8582 C4-C5-H6=111.4349 Si2-C1-H7= 98.4594 C3-C1-H7= 68.2941 Si2-C3-H7= 77.9264 C1-H7-C4= 71.3938 Si2-C4-H7= 77.1434 C3-C4-H7= 99.1071 C1-C5-H7=109.1159 Si2-C5-H7= 99.2106 C3-C5-H7= 95.6597 C4-C5-H7=108.825 C1-H7-H6= 67.4213 C3-H7-H6= 95.6825 C4-H7-H6= 67.4679 H6-C5-H7=106.4451 Si2-C1-H8= 80.1062 C1-C3-H8= 68.1027 Si2-C3-H8=100.9007 C1-C4-H8= 95.8079 Si2-C4-H8=102.2325 C3-C4-H8=109.4068 C1-C5-H8= 99.04 Si2-C5-H8= 79.3377 C3-H8-C5= 71.5564 C5-C4-H8=108.753 C1-H6-H8= 75.0984 C3-H8-H6= 97.5963 H6-C4-H8= 90.5592 H6-C5-H8= 92.425 H7-C1-H8= 73.446 H7-C3-H8= 73.2776 H7-C4-H8=136.3889 H7-C5-H8=136.4675 H7-H6-H8= 91.0333 C1-C3-H9= 86.8443 Si2-C3-H9=128.5636 C1-C4-H9=145.9093 Si2-C4-H9=147.4066 C3-C4-H9=111.3508 C1-C5-H9=136.1883 Si2-C5-H9= 96.8538 C3-H9-C5= 70.472 C5-C4-H9=111.4055 C1-H6-H9= 92.7723 C3-H9-H6= 93.271 H6-C4-H9= 98.4618 H6-C5-H9= 98.5222 C1-H7-H9= 97.3199 C3-H9-H7= 75.3201 H7-C4-H9= 92.4945 H7-C5-H9= 90.7611 H6-H7-H9= 73.8251 C1-H8-H9= 95.5596 C3-H8-H9= 67.1969 H8-C4-H9=106.2785 C5-H8-H9= 67.4696 H6-H8-H9= 73.9329 H7-H9-H8= 91.1671 C1-Si2-H10=103.2372 C1-C3-H10=115.6517 Si2-C3-H10=108.5175 C1-C4-H10= 93.6315 Si2-H10-C4= 71.4668 C4-C3-H10=110.4365 C1-C5-H10= 93.612 C5-Si2-H10= 69.9818 C5-C3-H10=103.2869 C5-C4-H10=104.5417 H6-C4-H10=130.1765 H6-C5-H10=151.7367 C1-H7-H10= 84.3641 Si2-H10-H7= 69.5893 H7-C3-H10= 81.1806 H7-C4-H10= 83.5373 C5-H7-H10= 83.5733 H6-H7-H10=115.4556 H8-C3-H10=135.6556 H8-C4-H10=134.2864 H8-C5-H10= 70.5369 Si2-H10-H9= 97.8841 H9-C3-H10= 88.6011 H9-C4-H10= 89.243 C5-H9-H10= 80.0415 H6-H9-H10=104.6328 H7-H9-H10= 72.5937 H8-H9-H10= 92.3231 C1-Si2-H11=111.147 C1-C3-H11=136.5116 Si2-C3-H11=115.1592 C1-C4-H11=102.467 Si2-H11-C4= 69.3924 C4-C3-H11=112.1654 C5-Si2-H11= 82.2017 C5-C3-H11=143.2173 C5-C4-H11=133.988 H6-C4-H11=156.9772 H7-C3-H11=160.3017 H7-C4-H11=126.1965 C1-H8-H11= 88.6827 Si2-H11-H8= 78.335 H8-C3-H11= 89.2482 H8-C4-H11= 87.4828 C5-H8-H11= 98.2582 H6-H8-H11=124.3499 Si2-H11-H9= 89.4425 H9-C3-H11=104.7128 H9-C4-H11=104.1077 C5-H9-H11= 89.8816 H6-H9-H11=109.62 H7-H9-H11= 98.2019 H9-H8-H11= 78.6342 Si2-H10-H11= 72.4922 H10-C3-H11=106.5561 C4-H10-H11= 67.2581 C5-H10-H11= 90.636 H7-H10-H11=111.9117 H8-H11-H10= 92.7105 H9-H10-H11= 78.3592 C1-Si2-F12=109.9332 C1-C3-F12= 60.8447 C3-Si2-F12=109.5922 C4-C1-F12= 91.4192 C4-Si2-F12=124.403 C4-C3-F12=119.2382 C5-C1-F12=105.9507 C5-Si2-F12=111.2244 C5-C3-F12= 83.9708 H6-C1-F12=132.5972 H7-C1-F12= 86.907 H7-C3-F12= 75.56 H8-C1-F12=105.3135 H8-C3-F12=128.5008 H9-C3-F12=131.6786 C1-F12-H10= 73.6634 H10-Si2-F12= 85.0504 C3-H10-F12= 81.7337 C4-H10-F12=100.7681 C5-H10-F12= 77.3978 H7-H10-F12= 75.7303 H9-H10-F12=123.824 H11-Si2-F12=117.028 H11-C3-F12=123.5476 H11-H10-F12=101.1522 C1-Si2-C13=117.0249 C3-Si2-C13=117.349 C4-Si2-C13=126.3982 C5-Si2-C13=139.1688 H10-Si2-C13=129.8382 H11-Si2-C13= 94.9068 C1-F12-C13= 68.6729 F12-Si2-C13=106.297 C3-F12-C13= 68.905 H10-F12-C13= 88.4934 C1-Si2-C14=101.8325 C3-Si2-C14=145.4575 C4-Si2-C14=143.6258 C5-Si2-C14=134.0827 H10-Si2-C14=154.344 H11-Si2-C14=123.1078 F12-Si2-C14= 91.5164 Si2-C13-C14=115.7476 F12-C13-C14= 96.729 C1-F12-H15= 87.0346 Si2-F12-H15= 77.0733 C3-F12-H15=111.2679 H10-F12-H15=131.0575 Si2-C13-H15=100.4092 F12-C13-H15= 73.4289 Si2-C14-H15= 91.1064 F12-H15-C14=100.2165 C13-C14-H15=111.3612 Si2-C13-H16=142.7882 F12-C13-H16=119.9557 Si2-C14-H16=148.8742 C13-C14-H16=112.8276 F12-H15-H16=131.8632 C13-H15-H16= 67.9361 H15-C14-H16=107.078 Si2-C13-H17=100.29 F12-C13-H17= 95.3527 Si2-C14-H17= 91.2677 C13-C14-H17=111.8562 F12-H15-H17=100.254 C13-H15-H17= 67.1771 H15-C14-H17=106.5868 C13-H17-H16= 67.7532 H16-C14-H17=106.7638 H15-H17-H16= 60.5264 C1-Si2-H18=141.5329 C3-Si2-H18=103.6377 C4-Si2-H18=126.2424 C5-Si2-H18=154.2804 H10-Si2-H18=108.6296 H11-Si2-H18= 81.6847 F12-Si2-H18= 93.9587 Si2-C13-H18=108.0055 F12-C13-H18= 90.6516 Si2-H18-C14= 78.0738 C14-C13-H18=109.5661 Si2-H18-H15= 77.8245 F12-H15-H18= 66.1972 H15-C13-H18= 95.7462 H15-C14-H18= 96.7187 Si2-H18-H16=102.5731 H16-C13-H18= 94.0581 H16-C14-H18= 96.2849 H16-H15-H18= 70.2428 Si2-H18-H17= 68.2968 H17-C13-H18=136.5161 H17-C14-H18=140.1435 H17-H15-H18= 90.724 H17-H16-H18= 89.8914 C1-Si2-H19=103.4496 C3-Si2-H19=101.18 C4-Si2-H19=102.3907 C5-Si2-H19=116.5423 H10-Si2-H19=121.247 H11-Si2-H19= 81.046 F12-Si2-H19=130.8595 Si2-C13-H19=108.0685 F12-C13-H19=141.729 Si2-H19-C14= 78.0628 C14-C13-H19=109.5906 Si2-H19-H15= 68.3153 F12-H15-H19= 76.5456 H15-C13-H19=136.6602 H15-C14-H19=139.6148 Si2-H19-H16=102.6772 H16-C13-H19= 93.8216 H16-C14-H19= 96.0309 H15-H16-H19= 89.7204 Si2-H19-H17= 77.6872 H17-C13-H19= 96.0957 H17-C14-H19= 97.4395 H15-H17-H19= 90.0107 H17-H16-H19= 70.3288 Si2-H18-H19= 69.5988 H18-C13-H19=105.3441 C14-H19-H18= 66.4199 H15-H18-H19= 89.7033 H16-H19-H18= 70.0659 H17-H19-H18= 89.5617 Si2-C1-H20=114.2598 C3-C1-H20=139.0152 C3-Si2-H20=112.7737 C4-C1-H20=144.5872 C4-Si2-H20= 82.2941 C5-C1-H20=112.5148 Si2-H20-C5= 69.2532 C3-C5-H20=103.1282 C4-C5-H20=134.1695 H6-C1-H20=103.8606 Si2-H20-H6= 90.1862 C4-H6-H20= 90.1404 H6-C5-H20=103.2917 H7-C1-H20= 90.2707 Si2-H20-H7= 76.5758 C3-H7-H20= 89.0648 C4-H7-H20= 97.9764 H7-C5-H20= 88.0972 H6-H7-H20= 77.8588 H8-C1-H20=160.1259 H8-C5-H20=125.8619 H8-H6-H20= 98.2321 H9-C5-H20=157.5611 H9-H6-H20=109.9615 H9-H7-H20=123.8881 H10-Si2-H20=111.2268 H10-C5-H20=104.9678 H10-H7-H20=101.6723 H11-Si2-H20=131.4419 F12-C1-H20= 84.6063 F12-Si2-H20= 88.8471 C3-F12-H20= 78.2412 C5-H20-F12= 87.4373 H6-H20-F12=110.871 H7-H20-F12= 80.2369 H10-F12-H20= 90.1868 C13-Si2-H20=117.5597 C13-F12-H20= 81.5821 C14-Si2-H20= 94.0768 H15-F12-H20= 85.5834 H18-Si2-H20=140.1385 H19-Si2-H20=113.5532 Si2-C1-H21=109.7293 C3-C1-H21=112.8521 C3-Si2-H21=100.9411 C4-C1-H21=101.343 C4-Si2-H21= 68.5535 C3-C4-H21= 93.2767 C5-C1-H21=110.1081 Si2-H21-C5= 70.8484 C3-C5-H21= 92.1731 C4-C5-H21=102.8956 H6-C1-H21= 89.1518 Si2-H21-H6= 97.3775 C4-H6-H21= 78.4594 H6-C5-H21= 90.2822 H7-C1-H21=136.2362 H7-C4-H21= 71.336 H7-C5-H21=134.8895 H7-H6-H21= 91.7234 H8-C1-H21= 79.1132 Si2-H21-H8= 71.7357 C3-H8-H21= 84.0672 C4-H8-H21= 83.7274 H8-C5-H21= 82.2207 H8-H6-H21= 71.1348 H9-C4-H21=152.6813 H9-C5-H21=128.5916 H9-H6-H21=102.9414 H9-H8-H21=115.915 H10-Si2-H21=116.6046 H10-C4-H21=109.8686 H10-C5-H21=108.7623 H11-Si2-H21=107.1447 H11-C4-H21=103.21 H11-H8-H21=100.4224 F12-C1-H21=133.6162 F12-Si2-H21=128.5647 C13-Si2-H21= 94.3175 C14-Si2-H21= 85.2107 H18-Si2-H21=118.1018 H19-Si2-H21= 79.1337 H20-C1-H21=106.771 Si2-H21-H20= 71.548 C4-H21-H20= 91.9489 C5-H21-H20= 67.4116 H6-H21-H20= 77.5857 H7-H20-H21= 92.2746 H8-H21-H20=113.3882 F12-H20-H21=100.4514 Dihedral angles: C4-C3-Si2-C1= 9.49 C5-C1-Si2-C3= 14.89 C4-C5-C1-Si2= -36.01 C3-C4-C5-C1= 46.67 C5-C4-C3-Si2= -32.09 H6-C1-Si2-C3= 3.02 C4-H6-C1-Si2= -10.45 C3-C4-H6-C1= 22.88 H6-C4-C3-Si2= -25.76 H6-C5-C1-Si2=-159.74 H6-C5-C3-C1= 120.54 H6-C5-C3-Si2= 131.75 H6-C5-C4-C1= 123.88 H6-C5-C4-Si2= 148.49 H6-C5-C4-C3= 170.56 H7-C1-Si2-C3= 43.41 C4-H7-C1-Si2= -63.97 C3-C4-H7-C1= 76.07 H7-C4-C3-Si2= -59.47 H7-C5-C1-Si2= 82.85 H7-C5-C3-C1=-108.69 H7-C5-C3-Si2= -97.48 H7-C5-C4-C1=-119.04 H7-C5-C4-Si2= -94.44 H7-C5-C4-C3= -72.37 H6-H7-C1-Si2=-136.64 H6-H7-C1-C3=-107.07 H6-H7-C3-Si2= 92.42 H6-H7-C4-C1= 72.61 H6-H7-C4-Si2= 112. H6-H7-C4-C3= 148.68 H7-C5-H6-C1= 119. H7-C5-H6-C4=-118.51 H8-C3-Si2-C1= 38.28 H8-C4-C1-Si2=-101.83 H8-C4-C3-C1= 94.14 H8-C4-C3-Si2= 87.04 H8-C5-C1-Si2= -63.46 C3-H8-C5-C1= 75.89 C5-H8-C3-Si2= -60.8 H8-C4-C5-C1= -72.86 H8-C4-C5-Si2= -97.47 H8-C4-C5-C3=-119.53 H8-H6-C1-Si2= -37.44 C3-H8-H6-C1= 49.57 H6-H8-C3-Si2= -64.5 H8-C4-H6-C1= -96.71 H8-C5-H6-C1=-100.72 H6-C5-H8-C3=-171.7 H8-C4-C5-H6= 51.02 H8-C3-C1-H7= 87.99 H8-C4-H7-C1= -54.93 H8-C4-H7-C3=-131.01 H8-C5-H7-C1= 127.32 H7-C5-H8-C3= -54.57 H8-C4-C5-H7= 168.1 H8-H6-H7-C1= 73.06 H7-H6-H8-C3= -14.52 H8-C4-H7-H6= 17.67 H8-C5-H7-H6=-112.01 H9-C3-Si2-C1= -4.54 H9-C4-C1-Si2= 127.4 H9-C4-C3-C1=-148.67 H9-C4-C3-Si2=-155.78 H9-C5-C1-Si2= -29.58 C3-H9-C5-C1= 22.74 C5-H9-C3-Si2= -5.4 H9-C4-C5-C1= 170.33 H9-C4-C5-Si2= 145.72 H9-C4-C5-C3= 123.66 H9-H6-C1-Si2= -1.01 C3-H9-H6-C1= -1.31 H6-H9-C3-Si2= 4.05 H9-C4-H6-C1= 156.74 H9-C5-H6-C1=-147.66 H6-C5-H9-C3= 156.85 H9-C4-C5-H6= -65.79 H9-H7-C1-Si2= -67.59 C3-H9-H7-C1= 49.69 H7-H9-C3-Si2= -32.4 H9-C4-H7-C1=-171.84 H9-C4-H7-C3= 112.09 H9-C5-H7-C1= 140.21 H7-C5-H9-C3= -96.4 H9-C4-C5-H7= 51.29 H9-H7-H6-C1=-105.32 H6-H7-H9-C3= 113.57 H9-C4-H7-H6= -99.23 H9-C5-H7-H6= -99.12 H9-H8-C1-Si2= 88.69 H9-H8-C3-C1=-107.03 H9-H8-C3-Si2=-133.46 H9-C4-H8-C1= 153.75 H9-C4-H8-C3=-120.33 H9-H8-C5-C1= 148.2 H9-H8-C5-Si2= 109.93 H9-H8-C5-C3= 72.3 H9-C4-H8-C5= 120.04 H9-H8-H6-C1= 113.13 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= 17.74 H9-H8-H6-H7= 49.03 H10-C3-Si2-C1=-108.08 C4-H10-Si2-C1= 35.94 H10-C3-C4-C1= 109.13 H10-C3-C4-Si2= 116.24 H10-Si2-C1-C5= -9.15 H10-C3-C5-C1= 116.97 H10-C3-C5-Si2= 105.75 H10-C4-C5-C1= 75.33 C5-C4-H10-Si2= -59.52 H10-C3-C4-C5= 84.14 H10-Si2-C1-H6= -21.02 H10-C3-C1-H6= -88.13 H10-C4-H6-C1= 60.53 H6-C4-H10-Si2= -71. H10-C3-C4-H6= 90.48 H10-C5-H6-C1=-152. H10-Si2-C5-H6=-149.78 H10-C3-C5-H6=-122.49 H10-C4-C5-H6=-160.78 H10-Si2-C1-H7= 19.37 H10-C3-C1-H7= -43.46 H10-C4-H7-C1= 99.21 H7-C4-H10-Si2= -78.86 H10-C3-C4-H7= 56.77 H10-H7-C5-C1= -88.66 H10-Si2-C5-H7= 62.27 H10-C3-C5-H7= 8.28 H10-C4-C5-H7= -43.71 H10-H7-H6-C1= -71.59 H6-H7-H10-Si2= 74.65 H10-C3-H7-H6=-156.36 H10-C4-H7-H6= 171.82 H10-H7-C5-H6= 150.66 H10-Si2-C1-H8= -52.07 H10-C3-H8-C1= 104.85 H10-C4-H8-C1=-100.84 H8-C4-H10-Si2= 76.29 H10-C3-C4-H8=-156.73 H10-C5-H8-C1= -90.66 H10-Si2-C5-H8= -73.52 H10-C3-H8-C5= 70.49 H10-C4-H8-C5=-134.55 H10-C3-H8-H6= 66.79 H10-C4-H8-H6=-155.61 H10-C5-H8-H6= 156.93 H10-H7-C1-H8= 60.92 H10-H7-C5-H8= 38.65 H10-H7-H6-H8= 1.47 H9-H10-Si2-C1= 32.08 H9-C4-H10-Si2=-171.46 H10-C3-C4-H9= -39.54 H10-H9-C5-C1= 48.46 C5-H9-H10-Si2= -31.92 H10-C3-H9-C5= 107.36 H10-C4-H9-C5= 105.34 H10-H9-H6-C1= 23.09 H6-H9-H10-Si2= -33.02 H10-C3-H9-H6= 116.8 H10-C4-H9-H6= 130.57 H10-H9-C5-H6=-177.43 H10-H9-H7-C1= 77.25 H7-H9-H10-Si2= -57.84 H10-C3-H9-H7= 80.36 H10-C4-H9-H7= 83.5 H10-H9-C5-H7= -70.68 H10-H9-H7-H6= 141.13 H10-H9-H8-C1= -61.47 H8-H9-H10-Si2= 32.66 H10-C3-H8-H9= -2.18 H10-C4-H9-H8=-136.35 H10-H9-H8-C5= -77.95 H10-H9-H8-H6=-105. H11-C3-Si2-C1= 132.62 H11-C4-C1-Si2= -13.13 H11-C3-C4-C1=-132.17 H11-C3-C4-Si2=-125.07 H11-Si2-C1-C5= 32.55 H11-C3-C5-C1= -99.44 H11-C3-C5-Si2=-110.65 H11-C4-C5-C1= 32.4 C5-C4-H11-Si2= -8.49 H11-C3-C4-C5=-157.16 H11-Si2-C1-H6= 20.69 H11-C3-C1-H6= 106.95 H11-C4-H6-C1= -11.83 H6-C4-H11-Si2= 19.89 H11-C3-C4-H6=-150.83 H11-Si2-C5-H6=-109.87 H11-C3-C5-H6= 21.1 H11-C4-C5-H6= 156.29 H11-Si2-C1-H7= 61.07 H11-C3-C1-H7= 151.61 H11-C4-H7-C1= 78.64 H7-C4-H11-Si2= -44.6 H11-C3-C4-H7= 175.47 H11-Si2-C5-H7= 102.19 H11-C3-C5-H7= 151.87 H11-C4-C5-H7= -86.64 H11-C3-H7-H6= -41.39 H11-C4-H7-H6= 151.25 H8-H11-Si2-C1= 12.34 H11-C3-H8-C1=-141.93 H11-C4-H8-C1=-102.28 H8-C4-H11-Si2= 105.39 H11-C3-C4-H8= -38.03 H11-H8-C5-C1= 74.21 C5-H8-H11-Si2= -38.66 H11-C3-H8-C5=-176.29 H11-C4-H8-C5=-135.99 H11-H8-H6-C1= 49.57 H6-H8-H11-Si2= -42.21 H11-C3-H8-H6=-179.99 H11-C4-H8-H6=-157.05 H11-H8-C5-H6=-173.38 H11-H8-C1-H7= -91.74 H11-H8-C5-H7= -56.25 H11-H8-H6-H7= -14.53 H9-H11-Si2-C1= -25.88 H9-C4-H11-Si2=-148.46 H11-C3-C4-H9= 79.15 H11-H9-C5-C1= 10.05 C5-H9-H11-Si2= 10.24 H11-C3-H9-C5=-145.88 H11-C4-H9-C5= 150.19 H11-H9-H6-C1= -17.95 H6-H9-H11-Si2= 25.24 H11-C3-H9-H6=-136.44 H11-C4-H9-H6= 175.42 H11-H9-C5-H6= 144.16 H11-H9-H7-C1= 46.88 H7-H9-H11-Si2= -14.72 H11-C3-H9-H7=-172.89 H11-C4-H9-H7= 128.35 H11-H9-C5-H7=-109.09 H11-H9-H7-H6= 110.76 H9-H8-H11-Si2=-103.57 H11-C3-H8-H9= 111.04 H11-C4-H9-H8= -91.5 H11-H8-H9-C5= 104. H11-H8-H9-H6= 131.06 H11-H8-H9-H7= 98.68 H11-H10-Si2-C1= 107.17 H11-C3-H10-Si2= 124.56 H11-H10-C4-C1=-103.71 H11-H10-C4-Si2= -78.26 H11-C3-H10-C4=-122.06 H11-H10-C5-C1= -75.46 H11-H10-Si2-C5= 101.78 H11-C3-H10-C5=-158.24 H11-H10-C4-C5=-137.77 H11-H10-C4-H6=-149.26 H11-H10-C5-H6= 78.63 H11-H10-H7-C1= -47.32 H11-C3-H10-H7=-161.41 H11-H10-C4-H7=-157.12 H11-H10-H7-C5= -4.62 H11-H10-H7-H6= 14.36 H10-H11-H8-C1= 58.23 H8-H11-H10-Si2= -76.12 H11-H10-C4-H8= -1.97 H10-H11-H8-C5= 27.2 H10-H11-H8-H6= 23.65 H8-H11-H10-H7= -17.52 H11-C3-H10-H9=-104.94 H11-H10-C4-H9= 110.28 H11-H10-H9-C5=-102.13 H11-H10-H9-H6=-103.23 H11-H10-H9-H7=-128.05 H10-H11-H8-H9= -37.71 F12-Si2-C3-C1= 113.81 F12-Si2-C1-C4=-119.37 F12-C3-C4-C1= 23.59 F12-Si2-C3-C4= 123.3 F12-Si2-C1-C5= -98.64 F12-C3-C5-C1= 42.45 F12-Si2-C3-C5= 104.67 F12-C1-C5-C4= -69.1 F12-Si2-C5-C4=-120.9 F12-C3-C4-C5= -1.39 F12-Si2-C1-H6=-110.5 F12-C3-C1-H6=-143.7 F12-C1-H6-C4= -52.95 F12-Si2-C4-H6= 89.88 F12-C3-C4-H6= 4.94 F12-C1-C5-H6= 167.17 F12-Si2-C5-H6= 134.1 F12-C3-C5-H6= 162.99 F12-Si2-C1-H7= -70.12 F12-C3-C1-H7= -99.03 F12-Si2-C3-H7= 82.02 F12-C1-H7-C4= -93.97 F12-Si2-C4-H7= 46.65 F12-C3-C4-H7= -28.77 F12-C1-C5-H7= 49.76 F12-Si2-C5-H7= -13.84 F12-C3-C5-H7= -66.24 F12-C1-H7-H6=-166.64 F12-C3-H7-H6= 125.45 F12-Si2-C1-H8=-141.56 F12-C3-H8-C1= -7.84 F12-Si2-C3-H8= 152.09 F12-C1-C4-H8=-129.4 F12-Si2-C4-H8=-178.08 F12-C3-C4-H8= 117.74 F12-C1-C5-H8= -96.55 F12-Si2-C5-H8=-149.63 F12-C3-H8-C5= -42.2 F12-C1-H6-H8= -79.95 F12-C3-H8-H6= -45.9 F12-Si2-C3-H9= 109.26 F12-C1-C4-H9= 99.83 F12-Si2-C4-H9= -27.44 F12-C3-C4-H9=-125.08 F12-C1-C5-H9= -62.67 F12-Si2-C5-H9=-105.73 F12-C3-H9-C5= 36.96 F12-C1-H6-H9= -43.51 F12-C3-H9-H6= 46.4 F12-C1-H7-H9= -97.59 F12-C3-H9-H7= 9.95 F12-C1-H8-H9= 68.67 F12-C3-H8-H9=-114.87 F12-H10-C3-C1= -47.81 F12-Si2-C3-H10= 5.73 F12-H10-C4-C1= -6.03 F12-Si2-H10-C4= 145.28 F12-H10-C3-C4=-116.51 H10-F12-C1-C5= 28.2 F12-Si2-H10-C5= 114.73 F12-H10-C3-C5= -80.33 F12-H10-C4-C5= -40.09 H10-F12-C1-H6= 36.22 F12-H10-C4-H6= -51.57 F12-H10-C5-H6= 179.91 F12-H10-H7-C1= 49.15 F12-Si2-H10-H7= 94.17 F12-H10-C3-H7= -77.16 F12-H10-C4-H7= -59.43 F12-H10-H7-C5= 91.85 F12-H10-H7-H6= 110.84 H10-F12-C1-H8= -22.36 F12-H10-C3-H8=-132.04 F12-H10-C4-H8= 95.72 F12-H10-C5-H8= 124.15 H9-H10-F12-C1= -9.23 F12-Si2-H10-H9= 141.42 F12-H10-C3-H9=-133.63 F12-H10-C4-H9=-152.03 F12-H10-H9-C5= -6.41 F12-H10-H9-H6= -7.51 F12-H10-H9-H7= -32.33 F12-H10-H9-H8= 58.17 F12-Si2-C3-H11=-113.57 F12-C1-C4-H11= -40.71 F12-Si2-H11-C4= 113.42 F12-C3-H11-C4=-154.55 F12-C1-H8-H11= -9.77 F12-Si2-H11-H8= 139.77 F12-C3-H11-H8=-137.59 F12-Si2-H11-H9= 101.54 F12-C3-H11-H9= 177.45 H11-H10-F12-C1= 74.14F12-Si2-H10-H11=-143.49 F12-H10-C3-H11= 121.43 F12-H10-H11-C4= -97.11 F12-H10-H11-H8= -96.48 F12-H10-H11-H9=-122.59 C13-Si2-C3-C1=-124.9 C13-Si2-C1-C4= 119.29 C13-Si2-C3-C4=-115.41 C13-Si2-C1-C5= 140.02 C13-Si2-C3-C5=-134.03 C13-Si2-C5-C4= 83.62 C13-Si2-C1-H6= 128.16 C13-Si2-C4-H6=-112.09 C13-Si2-C5-H6= -21.38 C13-Si2-C1-H7= 168.54 C13-Si2-C3-H7=-156.69 C13-Si2-C4-H7=-155.32 C13-Si2-C5-H7=-169.32 C13-Si2-C1-H8= 97.11 C13-Si2-C3-H8= -86.62 C13-Si2-C4-H8= -20.05 C13-Si2-C5-H8= 54.88 C13-Si2-C3-H9=-129.44 C13-Si2-C4-H9= 130.59 C13-Si2-C5-H9= 98.78 C13-Si2-C3-H10= 127.02 C13-Si2-H10-C4=-107.59 C13-Si2-H10-C5=-138.14 C13-Si2-H10-H7=-158.69 C13-Si2-H10-H9=-111.45 C13-Si2-C3-H11= 7.72 C13-Si2-H11-C4=-135.48 C13-Si2-H11-H8=-109.13 C13-Si2-H11-H9=-147.36C13-Si2-H10-H11= -36.36 C13-Si2-F12-C1= 127.56 C13-F12-C3-C1= -77.25 C13-Si2-F12-C3=-127.74 C13-F12-C1-C4= 90.25 C13-F12-C3-C4=-101.29 C13-F12-C1-C5= 123.08 C13-F12-C3-C5=-102.1 C13-F12-C1-H6= 131.09 C13-F12-C1-H7= 144.42 C13-F12-C3-H7=-123.15 C13-F12-C1-H8= 72.52 C13-F12-C3-H8= -68.91 C13-F12-C3-H9=-131.72C13-Si2-F12-H10=-130.14 C13-F12-H10-C3= -25.4 C13-F12-H10-C4= -62.73 C13-F12-H10-C5= -82.19 C13-F12-H10-H7=-104.07 C13-F12-H10-H9= -77.42 C13-F12-C3-H11= 51.57C13-F12-H10-H11= 5.95 C14-Si2-C3-C1=-121.68 C14-Si2-C1-C4= 144.62 C14-Si2-C3-C4=-112.19 C14-Si2-C1-C5= 165.35 C14-Si2-C3-C5=-130.81 C14-Si2-C5-C4= 124.54 C14-Si2-C1-H6= 153.49 C14-Si2-C4-H6= -79.79 C14-Si2-C5-H6= 19.54 C14-Si2-C1-H7=-166.13 C14-Si2-C3-H7=-153.47 C14-Si2-C4-H7=-123.02 C14-Si2-C5-H7=-128.4 C14-Si2-C1-H8= 122.43 C14-Si2-C3-H8= -83.4 C14-Si2-C4-H8= 12.25 C14-Si2-C5-H8= 95.81 C14-Si2-C3-H9=-126.22 C14-Si2-C4-H9= 162.89 C14-Si2-C5-H9= 139.71 C14-Si2-C3-H10= 130.24 C14-Si2-H10-C4=-131.55 C14-Si2-H10-C5=-162.1 C14-Si2-H10-H7= 177.34 C14-Si2-H10-H9=-135.41 C14-Si2-C3-H11= 10.94 C14-Si2-H11-C4=-134.98 C14-Si2-H11-H8=-108.63 C14-Si2-H11-H9=-146.86C14-Si2-H10-H11= -60.32 C14-Si2-F12-C1= 103.17 C14-Si2-F12-C3=-152.14C14-Si2-F12-H10=-154.53 C14-C13-Si2-C1= 62.35 C14-C13-Si2-C3= 176.14 C14-C13-Si2-C4= 137.89 C14-C13-Si2-C5= 95.37C14-C13-Si2-H10=-158.16C14-C13-Si2-H11= 179.11 C14-C13-F12-C1= 96.01C14-C13-Si2-F12= -60.87 C14-C13-F12-C3= 159.21 C14-C13-F12-H10= 169.05 H15-F12-Si2-C1=-101.98 H15-F12-C3-C1= -72.31 H15-F12-Si2-C3= 153.32 H15-F12-C1-C4= 129.84 H15-F12-Si2-C4=-172.71 H15-F12-C3-C4= -96.36 H15-F12-C1-C5= 162.68 H15-F12-Si2-C5=-138. H15-F12-C3-C5= -97.17 H15-F12-C1-H6= 170.69 H15-F12-C1-H7=-175.99 H15-F12-C3-H7=-118.21 H15-F12-C1-H8= 112.11 H15-F12-C3-H8= -63.98 H15-F12-C3-H9=-126.79H15-F12-Si2-H10= 155.71 H15-F12-H10-C3= -28.13 H15-F12-H10-C4= -65.46 H15-F12-H10-C5= -84.92 H15-F12-H10-H7=-106.8 H15-F12-H10-H9= -80.15H15-F12-Si2-H11= 130.01 H15-F12-C3-H11= 56.51 H15-F12-H10-H11= 3.22 H15-C13-Si2-C1= 85.96 H15-C13-Si2-C3=-160.25 H15-C13-Si2-C4= 161.5 H15-C13-Si2-C5= 118.98H15-C13-Si2-H10=-134.55 H15-C13-Si2-H11=-157.28 H15-C13-F12-C1= 110. H15-C13-Si2-F12= -37.26 H15-C13-F12-C3= 173.2 H15-C13-F12-H10=-176.96 H15-C14-Si2-C1= 107.39 H15-C14-Si2-C3=-132.4 H15-C14-Si2-C4= 168.14 H15-C14-Si2-C5= 118.65 H15-C14-Si2-H10= -85.05H15-C14-Si2-H11=-127.4 C14-H15-F12-C1= -40.42 H15-C14-Si2-F12= -3.34 C14-H15-F12-C3= 13.99C14-H15-F12-H10= 24.83 H15-C14-C13-Si2= 59.86H15-C14-C13-F12= 30.57 H16-C13-Si2-C1= 62.12 H16-C13-Si2-C3= 175.91 H16-C13-Si2-C4= 137.66 H16-C13-Si2-C5= 95.14 H16-C13-Si2-H10=-158.39H16-C13-Si2-H11= 178.88 H16-C13-F12-C1= 110.74 H16-C13-Si2-F12= -61.1 H16-C13-F12-C3= 173.94H16-C13-F12-H10=-176.22 H16-C14-Si2-C1=-125.73 H16-C14-Si2-C3= -5.51 H16-C14-Si2-C4= -64.97 H16-C14-Si2-C5=-114.47H16-C14-Si2-H10= 41.83H16-C14-Si2-H11= -0.51 H16-C14-Si2-F12= 123.54H16-C14-C13-Si2=-179.69H16-C14-C13-F12= 151.02 H16-H15-F12-C1= -62.32H16-H15-F12-Si2= -25.24 H16-H15-F12-C3= -7.9 H16-H15-F12-H10= 2.93H16-H15-C13-Si2=-160.32H16-H15-C13-F12= 179.12 H16-C14-H15-F12=-152.53H16-C14-H15-C13=-123.78 H17-C13-Si2-C1= 39.01 H17-C13-Si2-C3= 152.79 H17-C13-Si2-C4= 114.55 H17-C13-Si2-C5= 72.02 H17-C13-Si2-H10= 178.5 H17-C13-Si2-H11= 155.77 H17-C13-F12-C1= 68.93 H17-C13-Si2-F12= -84.21 H17-C13-F12-C3= 132.13H17-C13-F12-H10= 141.96 H17-C14-Si2-C1= 0.77 H17-C14-Si2-C3= 120.98 H17-C14-Si2-C4= 61.52 H17-C14-Si2-C5= 12.03H17-C14-Si2-H10= 168.33H17-C14-Si2-H11= 125.98 H17-C14-Si2-F12=-109.96H17-C14-C13-Si2= -59.3 H17-C14-C13-F12= -88.58 H17-H15-F12-C1= -3.05H17-H15-F12-Si2= 34.04 H17-H15-F12-C3= 51.37 H17-H15-F12-H10= 62.2 H17-H15-C13-Si2= -94.32H17-H15-C13-F12=-114.89 H17-C14-H15-F12= 93.5 H17-C14-H15-C13= 122.25H16-H17-C13-Si2= 160.86 H16-H17-C13-F12= 127.1 H17-C14-H16-C13=-123.27H16-H17-H15-F12=-132.61 H16-H17-H15-C13= -76.71H17-C14-H16-H15= 113.86 H18-Si2-C3-C1=-146.89 H18-Si2-C1-C4= 115.57 H18-Si2-C3-C4=-137.39 H18-Si2-C1-C5= 136.3 H18-Si2-C3-C5=-156.02 H18-Si2-C5-C4= 46.77 H18-Si2-C1-H6= 124.43 H18-Si2-C4-H6=-142.84 H18-Si2-C5-H6= -58.23 H18-Si2-C1-H7= 164.82 H18-Si2-C3-H7=-178.67 H18-Si2-C4-H7= 173.93 H18-Si2-C5-H7= 153.83 H18-Si2-C1-H8= 93.38 H18-Si2-C3-H8=-108.6 H18-Si2-C4-H8= -50.8 H18-Si2-C5-H8= 18.03 H18-Si2-C3-H9=-151.43 H18-Si2-C4-H9= 99.84 H18-Si2-C5-H9= 61.93 H18-Si2-C3-H10= 105.04 H18-Si2-H10-C4=-122.2 H18-Si2-H10-C5=-152.76 H18-Si2-H10-H7=-173.31 H18-Si2-H10-H9=-126.06 H18-Si2-C3-H11= -14.26 H18-Si2-H11-C4=-156.37 H18-Si2-H11-H8=-130.02 H18-Si2-H11-H9=-168.25H18-Si2-H10-H11= -50.97 H18-Si2-F12-C1= 149.31 H18-Si2-F12-C3=-105.99H18-Si2-F12-H10=-108.39 H18-C13-Si2-C1=-174.44 H18-C13-Si2-C3= -60.65 H18-C13-Si2-C4= -98.9 H18-C13-Si2-C5=-141.42 H18-C13-Si2-H10= -34.95H18-C13-Si2-H11= -57.68 H18-C13-F12-C1=-154.2 H18-C13-Si2-F12= 62.34 H18-C13-F12-C3= -91. H18-C13-F12-H10= -81.16 C14-H18-Si2-C1= 41.23 C14-H18-Si2-C3= 160.44 C14-H18-Si2-C4= 132.85 C14-H18-Si2-C5= 103.22C14-H18-Si2-H10=-174.4 C14-H18-Si2-H11= 154.94 C14-H18-Si2-F12= -88.3 H18-C13-C14-Si2=-122.39 H15-H18-Si2-C1= 66.47 H15-H18-Si2-C3=-174.32 H15-H18-Si2-C4= 158.09 H15-H18-Si2-C5= 128.45 H15-H18-Si2-H10=-149.16H15-H18-Si2-H11=-179.82 H18-H15-F12-C1= -89.28 H15-H18-Si2-F12= -63.06 H18-H15-F12-C3= -34.86H18-H15-F12-H10= -24.02 H18-C13-H15-F12= -88.97H15-C14-H18-Si2= 86.75H18-C14-H15-F12= -53.81 H18-C13-C14-H15= -62.53 H16-H18-Si2-C1= 34.79 H16-H18-Si2-C3= 153.99 H16-H18-Si2-C4= 126.41 H16-H18-Si2-C5= 96.77H16-H18-Si2-H10= 179.15 H16-H18-Si2-H11= 148.5 H16-H18-Si2-F12= -94.74H16-C14-H18-Si2=-165.16 H18-C13-C14-H16= 57.92H16-H15-H18-Si2=-127.12H18-C13-H15-H16= 90.15 H18-C14-H16-H15= -99.03 H17-H18-Si2-C1= 32.49 H17-H18-Si2-C3= 151.7 H17-H18-Si2-C4= 124.11 H17-H18-Si2-C5= 94.47H17-H18-Si2-H10= 176.86 H17-H18-Si2-H11= 146.2 H17-H18-Si2-F12= -97.04H17-C14-H18-Si2= -39.38 H18-C13-C14-H17= 178.32H17-H15-H18-Si2= -69.03H18-C13-H15-H17= 156.14 H18-C14-H17-H15= 123.18H17-H16-H18-Si2= -3.78H18-C13-H17-H16= 30.48 H18-C14-H17-H16=-122.63H18-H15-H17-H16= -66.69 H19-Si2-C3-C1=-105.1 H19-Si2-C1-C4= 97.29 H19-Si2-C3-C4= -95.6 H19-Si2-C1-C5= 118.01 H19-Si2-C3-C5=-114.23 H19-Si2-C5-C4= 71.01 H19-Si2-C1-H6= 106.15 H19-Si2-C4-H6=-105.91 H19-Si2-C5-H6= -33.99 H19-Si2-C1-H7= 146.54 H19-Si2-C3-H7=-136.89 H19-Si2-C4-H7=-149.15 H19-Si2-C5-H7= 178.07 H19-Si2-C1-H8= 75.1 H19-Si2-C3-H8= -66.82 H19-Si2-C4-H8= -13.88 H19-Si2-C5-H8= 42.28 H19-Si2-C3-H9=-109.64 H19-Si2-C4-H9= 136.76 H19-Si2-C5-H9= 86.18 H19-Si2-C3-H10= 146.82 H19-Si2-H10-C4= -79.03 H19-Si2-H10-C5=-109.59 H19-Si2-H10-H7=-130.14 H19-Si2-H10-H9= -82.89 H19-Si2-C3-H11= 27.52 H19-Si2-H11-C4=-115.05 H19-Si2-H11-H8= -88.7 H19-Si2-H11-H9=-126.92H19-Si2-H10-H11= -7.8 H19-Si2-F12-C1= 129.85 H19-Si2-F12-C3=-125.45H19-Si2-F12-H10=-127.84 H19-C13-Si2-C1= -60.94 H19-C13-Si2-C3= 52.85 H19-C13-Si2-C4= 14.6 H19-C13-Si2-C5= -27.93 H19-C13-Si2-H10= 78.55H19-C13-Si2-H11= 55.82 H19-C13-F12-C1= -37.99 H19-C13-Si2-F12= 175.84 H19-C13-F12-C3= 25.21H19-C13-F12-H10= 35.05 C14-H19-Si2-C1= 93.59 C14-H19-Si2-C3=-167.03 C14-H19-Si2-C4= 158.77 C14-H19-Si2-C5= 126.76C14-H19-Si2-H10=-151.55C14-H19-Si2-H11=-156.67 C14-H19-Si2-F12= -38.5 H19-C13-C14-Si2= 122.49 H15-H19-Si2-C1= 102.59 H15-H19-Si2-C3=-158.03 H15-H19-Si2-C4= 167.77 H15-H19-Si2-C5= 135.76 H15-H19-Si2-H10=-142.54H15-H19-Si2-H11=-147.67 H19-H15-F12-C1= -54.3 H15-H19-Si2-F12= -29.5 H19-H15-F12-C3= 0.12H19-H15-F12-H10= 10.95 H19-C13-H15-F12= 151.42H15-C14-H19-Si2= 40.26H19-C14-H15-F12= -30.47 H19-C13-C14-H15=-177.65 H16-H19-Si2-C1= 99.82 H16-H19-Si2-C3=-160.81 H16-H19-Si2-C4= 164.99 H16-H19-Si2-C5= 132.99H16-H19-Si2-H10=-145.32 H16-H19-Si2-H11=-150.44H16-H19-Si2-F12= -32.28H16-C14-H19-Si2= 165.71 H19-C13-C14-H16= -57.2 H15-H16-H19-Si2= 4.56H19-H16-H15-F12= 9.44 H19-C13-H15-H16= -29.46H19-C14-H16-H15=-146.48 H17-H19-Si2-C1= 68.45 H17-H19-Si2-C3= 167.83 H17-H19-Si2-C4= 133.63 H17-H19-Si2-C5= 101.63 H17-H19-Si2-H10=-176.68H17-H19-Si2-H11= 178.2 H17-H19-Si2-F12= -63.64 H17-C14-H19-Si2= -86.46H19-C13-C14-H17= 63.19H15-H17-H19-Si2= 69.31 H19-H17-H15-F12= -66.03H19-C13-H15-H17= 36.53H19-C14-H17-H15= 147.18 H17-H16-H19-Si2= -52.43H19-C13-H17-H16= -89.48H19-C14-H17-H16= -98.63 H19-H16-H17-H15= 102.04 H19-H18-Si2-C1= -27.81 H19-H18-Si2-C3= 91.4 H19-H18-Si2-C4= 63.82 H19-H18-Si2-C5= 34.18H19-H18-Si2-H10= 116.56 H19-H18-Si2-H11= 85.9 H19-H18-Si2-F12=-157.34H19-C13-H18-Si2=-115.3 C14-H19-H18-Si2= 85.51H19-C13-H18-C14= 117.81H19-H18-H15-F12= 101.04 H19-C13-H18-H15= 141.78H18-H19-C14-H15= -32.46H16-H19-H18-Si2= 112.6 H19-C13-H18-H16= 95.09H18-H19-C14-H16= 92.99H19-H18-H15-H16= -57.94 H17-H19-H18-Si2= 77.01H19-C13-H18-H17= 116.7 H18-H19-C14-H17=-159.17 H19-H18-H15-H17= 0.14H18-H19-H16-H17=-114.9 H20-C1-Si2-C3= 137.55 H20-C1-C4-Si2=-110.25 H20-C1-C4-C3=-103.09 H20-Si2-C3-C4= 26.05 H20-C1-C5-Si2=-123.82 H20-C1-C5-C3=-134.91 H20-C5-C3-Si2= -8.11 H20-C1-C5-C4=-159.82 C4-C5-H20-Si2= -13.12 H20-C5-C4-C3= 34.03 H6-H20-Si2-C3= -19.55 H20-C1-H6-C4=-148.42 C4-H6-H20-Si2= 6.63 H20-H6-C4-C3= 10.98 H20-C1-C5-H6= 76.44 H6-C5-H20-Si2=-151.97 H20-C5-H6-C4= 149.53 H20-C1-H7-C3=-144.16 H7-H20-Si2-C3= 18.12 H20-C1-H7-C4=-178.56 C4-H7-H20-Si2= -42.22 H20-H7-C4-C3= 75.42 H20-C1-C5-H7= -40.96 H7-C5-H20-Si2= 101.58 H20-C5-H7-C3=-103.01 H20-C5-H7-C4=-136.49 H20-C1-H7-H6= 108.77 H6-H7-H20-Si2=-107.01 H20-H7-H6-C4= 104.06 H20-C5-H7-H6= 103.3 H20-C1-C3-H8= 151.22 H20-Si2-C3-H8= 54.83 H20-C1-C4-H8= 147.92 H20-Si2-C4-H8= 98.65 H20-C1-C5-H8= 172.72 H8-C5-H20-Si2= -49. H20-C5-H8-C3= 79.97 H20-C5-C4-H8= -85.51 H20-C1-H6-H8=-175.42 H8-H6-H20-Si2= -18.39 H20-H6-H8-C3= 47.75 H20-H6-C4-H8=-108.62 H20-C5-H8-H6=-108.33 H20-H7-C3-H8= -90.72 H20-H7-C4-H8= -55.58 H20-H7-H6-H8= 98.75 H20-C1-C3-H9= 106.69 H20-Si2-C3-H9= 12.01 H20-C1-C4-H9= 17.15 H20-Si2-C4-H9=-110.71 H20-C1-C5-H9=-153.4 H9-C5-H20-Si2= 14.2 H20-C5-H9-C3= -9.54 H20-C5-C4-H9= 157.68 H20-C1-H6-H9=-138.98 H9-H6-H20-Si2= 21.36 H20-H6-H9-C3= -17.27 H20-H6-C4-H9= 144.83 H20-C5-H9-H6=-166.39 H20-C1-H7-H9= 177.82 H9-H7-H20-Si2= -46.2 H20-H7-H9-C3= 50.87 H20-H7-C4-H9=-172.49 H20-C5-H9-H7= 86.86 H20-H7-H9-H6= -62.7 H20-C1-H8-H9= -49.42 H20-C5-H8-H9= 152.28 H20-H6-H8-H9= 111.31 H20-H7-H9-H8= -13.64 H20-C1-Si2-H10= 113.51 H20-C1-C3-H10= 19.77 H20-Si2-C3-H10= -91.53 H20-C1-C4-H10= -76.87 H20-Si2-H10-C4= 58.45 H20-C1-C5-H10=-116.43 H10-Si2-H20-C5= -35.35 H20-C5-C3-H10= 97.64 H20-C5-C4-H10= 62.69 H10-Si2-H20-H6= -46.12 H20-H6-C4-H10= 48.63 H20-C1-H7-H10=-130.64 H10-Si2-H20-H7= -8.45 H20-H7-C3-H10= 125.94 H20-H7-C4-H10= 98.56 H20-C5-H7-H10=-106.04 H20-Si2-H10-H9= 54.59 H20-C5-H9-H10= 16.18 H20-H6-H9-H10= 7.13 H20-H7-H9-H10= 78.43 H20-C1-Si2-H11= 155.22 H20-C1-C3-H11=-145.16 H20-Si2-C3-H11= 149.18 H20-C1-C4-H11=-123.39 H20-Si2-H11-C4= -1.43 H11-Si2-H20-C5= 6.47 H20-C5-C3-H11=-118.77 H20-C5-C4-H11= 19.76 H11-Si2-H20-H6= -4.31 H20-H6-C4-H11= -23.74 H11-Si2-H20-H7= 33.36 H20-H7-C3-H11=-119.09 H20-H7-C4-H11= 77.99 H20-C1-H8-H11=-127.86 H20-Si2-H11-H8= 24.91 H20-C5-H8-H11= 78.29 H20-H6-H8-H11= 47.75 H20-Si2-H11-H9= -13.31 H20-C5-H9-H11= -22.23 H20-H6-H9-H11= -33.92 H20-H7-H9-H11= 48.06H20-Si2-H10-H11= 129.68 H20-C5-H10-H11=-100.42 H20-H7-H10-H11= -67.62 H20-C1-Si2-F12= 24.03 H20-C1-C3-F12= -35.8 H20-Si2-F12-C3= 113.82 H20-F12-C3-C4= -15.88 F12-Si2-H20-C5=-119.59 H20-C5-C3-F12= 23.12 F12-H20-C5-C4= -41.49 F12-Si2-H20-H6=-130.36 H6-H20-F12-C3= 19.34 F12-H20-H6-C4= -19.81 F12-H20-C5-H6= 179.66 F12-Si2-H20-H7= -92.69 H20-H7-C3-F12= 47.75 F12-H20-H7-C4= -75.81 F12-H20-C5-H7= 73.21 F12-H20-H7-H6=-140.6 H20-F12-C3-H8= 16.5 F12-H20-C5-H8= -77.37 F12-H20-H6-H8= -44.83 H20-F12-C3-H9= -46.31 F12-H20-C5-H9= -14.18 F12-H20-H6-H9= -5.08 F12-H20-H7-H9= -79.8 H20-C1-F12-H10= 140.11H20-Si2-F12-H10= 111.42 H20-F12-H10-C3= 56.17 H20-F12-H10-C4= 18.84 H20-C5-H10-F12= 0.87 H10-F12-H20-H6= 0.96 H20-H7-H10-F12= 28.86 H20-F12-H10-H9= 4.15 H20-F12-C3-H11= 136.99 H20-F12-H10-H11= 87.52 H20-C1-Si2-C13= -97.31 C13-Si2-H20-C5= 132.59 C13-Si2-H20-H6= 121.81 C13-Si2-H20-H7= 159.48 H20-C1-F12-C13=-125.01 H20-Si2-C13-F12= 97.41 C13-F12-H20-C5= 89.26 C13-F12-H20-H6= 89.41 C13-F12-H20-H7= 115.13 H20-C1-Si2-C14= -71.99 C14-Si2-H20-C5= 148.97 C14-Si2-H20-H6= 138.2 C14-Si2-H20-H7= 175.87H20-Si2-C13-C14= 36.54 H20-F12-C13-C14= 78.64 H20-C1-F12-H15= -85.42H20-Si2-F12-H15= -92.86 H15-F12-H20-C5= 132. H15-F12-H20-H6= 132.15 H15-F12-H20-H7= 157.87 H20-Si2-C13-H15= 60.15H20-F12-C13-H15= 92.63H20-Si2-C14-H15= 85.61 H20-F12-H15-C14= -61.56H20-Si2-C13-H16= 36.31H20-F12-C13-H16= 93.36 H20-Si2-C14-H16=-147.51H20-F12-H15-H16= -83.46H20-Si2-C13-H17= 13.19 H20-F12-C13-H17= 51.55H20-Si2-C14-H17= -21.01H20-F12-H15-H17= -24.19 H20-C1-Si2-H18=-101.04 H18-Si2-H20-C5= 145.61 H18-Si2-H20-H6= 134.84 H18-Si2-H20-H7= 172.51H20-Si2-C13-H18= 159.75H20-F12-C13-H18=-171.57 H20-Si2-H18-C14= 4.65H20-Si2-H18-H15= 29.89H20-F12-H15-H18=-110.42 H20-Si2-H18-H16= -1.8 H20-Si2-H18-H17= -4.09 H20-C1-Si2-H19=-119.32 H19-Si2-H20-C5= 105.58 H19-Si2-H20-H6= 94.81 H19-Si2-H20-H7= 132.48 H20-Si2-C13-H19= -86.75H20-F12-C13-H19= -55.36H20-Si2-H19-C14= 71.86 H20-Si2-H19-H15= 80.86H20-F12-H15-H19= -75.44H20-Si2-H19-H16= 78.09 H20-Si2-H19-H17= 46.73H20-Si2-H18-H19= -64.39 H21-C1-Si2-C3=-102.59 H21-C1-C4-Si2= 107.56 H21-C1-C4-C3= 114.72 H21-Si2-C3-C4= -14.67 H21-C1-C5-Si2= 117.21 H21-C1-C5-C3= 106.12 C5-H21-Si2-C3= 40.59 H21-C1-C5-C4= 81.2 C4-C5-H21-Si2= -62.47 H21-C5-C4-C3= 75.09 H6-H21-Si2-C3= 38.13 H21-C1-H6-C4= 104.5 C4-H6-H21-Si2= -35.37 H21-H6-C4-C3= 49.01 H21-C1-C5-H6= -42.53 H6-C5-H21-Si2=-174.55 H21-C5-H6-C4= 103.99 H21-C1-H7-C3= 100.88 H21-Si2-C3-H7= -55.95 H21-C1-H7-C4= 66.48 H21-Si2-C4-H7= -76.22 H21-C4-H7-C3= -90.4 H21-C1-C5-H7=-159.94 H7-C5-H21-Si2= 71.59 H21-C5-H7-C3= -98.77 H21-C5-H7-C4=-132.25 H21-C1-H7-H6= -6.19 H7-H6-H21-Si2= 29.02 H21-H6-H7-C3= -60.22 H21-H6-H7-C4= -76.46 H21-C5-H7-H6= 107.53 H21-C1-C3-H8= -44.52 H21-Si2-C3-H8= 14.12 H21-C1-C4-H8= 5.73 H21-Si2-C4-H8= 59.05 H21-H8-C4-C3= -88.07 H21-C1-C5-H8= 53.75 H8-C5-H21-Si2= -82.14 H21-C5-H8-C3= 98.35 H21-C5-C4-H8= -44.45 H21-C1-H6-H8= 77.51 H8-H6-H21-Si2= -61.48 H21-H6-H8-C3= 76.95 H21-H6-C4-H8= -70.58 H21-C5-H8-H6= -89.95 H21-H8-C3-H7= 61.62 H21-H8-C4-H7= 39.75 H21-C1-C3-H9= -89.05 H21-Si2-C3-H9= -28.7 H21-C1-C4-H9=-125.04 H21-Si2-C4-H9=-150.32 H21-C4-H9-C3=-152.93 H21-C1-C5-H9= 87.63 H9-C5-H21-Si2= -73.39 H21-C5-H9-C3= 59.61 H21-C5-C4-H9=-161.26 H21-C1-H6-H9= 113.95 H9-H6-H21-Si2= -36.59 H21-H6-H9-C3= 23.4 H21-H6-C4-H9=-177.13 H21-C5-H9-H6= -97.24 H21-C1-H7-H9= 62.86 H21-C4-H9-H7= -52.15 H21-C5-H9-H7= 156.01 H21-H6-H7-H9=-103.42 H21-C1-H8-H9=-158.82 H9-H8-H21-Si2= 70.61 H21-H8-H9-C3= -70.8 H21-H8-C4-H9= 151.6 H21-C5-H8-H9= 170.66 H21-H6-H8-H9= 140.5 H21-H8-H9-H7= 2.51 H21-C1-Si2-H10=-126.63 H21-C1-C3-H10=-175.98 H21-Si2-C3-H10=-132.24 H21-C1-C4-H10= 140.94 H21-Si2-H10-C4= 14.25 H21-C4-C3-H10= 128.38 H21-C1-C5-H10= 124.6 H10-Si2-H21-C5= 20.38 H21-C5-C3-H10= 143.79 H21-C5-C4-H10= 103.75 H10-Si2-H21-H6= 17.92 H21-H6-C4-H10= 86.66 H21-C1-H7-H10= 114.39 H21-Si2-H10-H7= -36.86 H21-C4-H10-H7= 67.46 H21-C5-H7-H10=-101.8 H21-H6-H7-H10= -69.69 H10-Si2-H21-H8= -31.27 H21-H8-C3-H10= 119.18 H21-H8-C4-H10=-102.99 H21-Si2-H10-H9= 10.39 H21-C4-H10-H9= 160.05 H21-C5-H9-H10= 85.33 H21-H6-H9-H10= 47.8 H21-H8-H9-H10= -70.11 H21-C1-Si2-H11= -84.93 H21-C1-C3-H11= 19.1 H21-Si2-C3-H11= 108.46 H21-C1-C4-H11= 94.43 H21-Si2-H11-C4= -39.42 H21-C4-C3-H11=-112.92 H11-Si2-H21-C5= 63.03 H21-C5-C3-H11= -72.61 H21-C5-C4-H11= 60.82 H11-Si2-H21-H6= 60.57 H21-H6-C4-H11= 14.29 H21-C1-H8-H11= 122.73 H21-Si2-H11-H8= -13.08 H21-H8-C3-H11=-127.6 H21-H8-C4-H11=-104.43 H21-C5-H8-H11= 96.67 H21-H6-H8-H11= 76.94 H21-Si2-H11-H9= -51.3 H21-C4-H11-H9=-179.77 H21-C5-H9-H11= 46.92 H21-H6-H9-H11= 6.75 H21-H8-H11-H9= 114.6 H21-Si2-H10-H11= 85.48 H21-C4-H10-H11= -89.66 H21-C5-H10-H11= -51.38 H21-H8-H11-H10= 76.89 H21-C1-Si2-F12= 143.88 H21-C1-C3-F12= 128.45 H21-Si2-F12-C3= 122.78 H21-C4-C3-F12= 42.85 F12-Si2-H21-C5= -85.64 H21-C5-C3-F12= 69.27 F12-Si2-H21-H6= -88.09 F12-Si2-H21-H8=-137.28 H21-H8-C3-F12= 6.49 H21-C1-F12-H10=-111.81 H21-Si2-F12-H10= 120.39 H21-C4-H10-F12= 8.02 H21-C5-H10-F12= 49.91 H21-C1-Si2-C13= 22.55 C13-Si2-H21-C5= 159.52 C13-Si2-H21-H6= 157.06 C13-Si2-H21-H8= 107.88 H21-C1-F12-C13= -16.93H21-Si2-C13-F12= 132.33 H21-C1-Si2-C14= 47.87 C14-Si2-H21-C5=-173.75 C14-Si2-H21-H6=-176.21 C14-Si2-H21-H8= 134.6 H21-Si2-C13-C14= 71.46 H21-C1-F12-H15= 22.66 H21-Si2-F12-H15= -83.9 H21-Si2-C13-H15= 95.07H21-Si2-C14-H15= 125.24 H21-Si2-C13-H16= 71.23H21-Si2-C14-H16=-107.88H21-Si2-C13-H17= 48.12 H21-Si2-C14-H17= 18.62 H21-C1-Si2-H18= 18.82 H18-Si2-H21-C5= 152.64 H18-Si2-H21-H6= 150.18 H18-Si2-H21-H8= 100.99H21-Si2-C13-H18=-165.33 H21-Si2-H18-C14= 49.89H21-Si2-H18-H15= 75.13H21-Si2-H18-H16= 43.45 H21-Si2-H18-H17= 41.15 H21-C1-Si2-H19= 0.54 H19-Si2-H21-C5= 140.02 H19-Si2-H21-H6= 137.57 H19-Si2-H21-H8= 88.38H21-Si2-C13-H19= -51.83 H21-Si2-H19-C14= 93.82H21-Si2-H19-H15= 102.82H21-Si2-H19-H16= 100.04 H21-Si2-H19-H17= 68.68H21-Si2-H18-H19= -19.15 H21-C1-H20-Si2=-121.5 H20-H21-Si2-C3= 112.36 H20-H21-Si2-C4= 103.73 H20-H21-C4-C3= -77.64 H21-C1-H20-C5= 120.9 H20-H21-C5-Si2= -77.38 H20-H21-C5-C3=-106. H20-H21-C5-C4=-139.85 H21-C1-H20-H6= 93.35 H20-H21-H6-C4=-104.56 H20-H21-C5-H6= 108.06 H21-C1-H20-H7= 139.09 H7-H20-H21-Si2= -74.52 H21-H20-H7-C3= 55.63 H21-H20-H7-C4= 24.4 H20-H21-C5-H7= -5.8 H21-H20-H7-H6= -40.39 H20-H21-H8-C3= -50.07 H20-H21-H8-C4= -7.49 H20-H21-C5-H8=-159.53 H20-H21-H6-H8=-130.67 H8-H21-H20-H7= -14.8 H20-H21-C4-H9= 77.24 H20-H21-C5-H9=-150.78 H20-H21-H6-H9=-105.78 H21-H20-H7-H9= 20.42 H20-H21-H8-H9= 11. H20-H21-Si2-H10= 92.15 H20-H21-C4-H10= -54.75 H20-H21-C5-H10= -93.21 H21-H20-H7-H10= 73.47 H20-H21-Si2-H11= 134.81 H20-H21-C4-H11=-103.26 H20-H21-H8-H11= -71.33 H21-C1-H20-F12=-134.04H20-H21-Si2-F12= -13.86 H21-H20-F12-C3= -45.47 F12-H20-H21-C4= 62.93 F12-H20-H21-C5= 82.33 F12-H20-H21-H6= 108.21 F12-H20-H21-H8= 65.69H21-H20-F12-H10= -63.84H20-H21-Si2-C13=-128.7 H21-H20-F12-C13= 24.61H20-H21-Si2-C14=-101.98H21-H20-F12-H15= 67.34 H20-H21-Si2-H18=-135.59H20-H21-Si2-H19=-148.2 ================================================== Vibrational Average of Electric-Field Properties ================================================== Electric dipole --------------- ------------------------------------------------------------------------ Property at reference geometry, Unit: Debye ------------------------------------------------------------------------ X= -0.4288 Y= -1.2259 Z= 1.3564 ------------------------------------------------------------------------ Temperature: 0K, Unit: Debye ------------------------------------------------------------------------ X= -0.4092 Y= -1.2133 Z= 1.3366 ------------------------------------------------------------------------ Temperature: 298K, Unit: Debye ------------------------------------------------------------------------ X= -0.4035 Y= -1.2143 Z= 1.3264 ================================================== 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. 9 21 21 187.697 -233.633 1.760 9 16 16 13.842 -108.832 206.638 9 15 16 12.659 -21.418 1.621 9 14 14 4.199 -110.208 7785.063 10 15 15 7.318 -33.291 12.243 10 15 17 15.817 -41.632 11.862 10 14 14 0.041 -3.938 13228.729 11 16 17 12.393 18.958 1.060 11 15 15 2.711 -47.169 970.468 11 15 17 11.210 -93.504 847.865 11 14 16 0.256 -1.062 1.187 11 14 15 -0.927 5.564 18.779 12 17 17 12.658 63.789 31.887 12 15 15 -4.339 52.973 376.434 12 15 17 4.160 -25.564 92.721 12 15 16 -3.156 -10.885 6.977 13 17 17 11.932 69.331 53.129 13 15 15 -5.066 58.694 356.601 13 15 17 3.433 -26.220 182.515 13 15 16 -3.883 -13.710 9.431 13 14 17 -0.205 1.795 18.716 16 20 57 0.173 -1.049 3.653 22 44 45 0.228 -7.543 4274.245 23 39 47 -0.245 -3.825 228.276 25 32 51 0.348 -1.602 2.450 29 46 46 0.443 -5.818 51.432 29 37 52 -2.678 7.835 3.064 30 39 52 -0.367 1.792 3.269 35 43 51 4.434 -14.496 7.917 36 44 52 1.226 7.319 24.297 42 48 50 1.404 -6.790 11.991 44 48 52 3.366 -8.350 1.992 46 49 50 -0.936 -3.042 1.633 47 48 57 -0.083 3.719 5321.291 34 Active Fermi resonances over 34 Darling-Dennison resonances --------------------------- (2-2) I J K L Freq. Diff. Darl. Denn. 1 1 7 7 99.64108 -11.804 1 1 4 4 25.93905 -38.838 3 3 5 5 47.37692 -11.110 5 5 11 11 88.73495 -45.928 5 5 10 10 79.52068 -16.732 5 5 6 6 9.77638 -69.794 6 6 11 11 78.95857 -31.577 6 6 10 10 69.74429 -19.862 6 6 8 8 50.29805 -13.768 7 7 13 13 65.76820 -51.298 7 7 12 12 64.31516 -64.341 10 10 11 11 9.21428 -39.464 11 11 13 13 15.55383 -23.278 11 11 12 12 14.10079 -17.491 12 12 13 13 1.45304 -64.744 14 14 16 16 9.64299 -45.070 14 14 15 15 7.27676 -11.453 15 15 17 17 16.99778 -14.655 18 18 20 20 10.94384 -11.094 18 18 19 19 4.81285 -13.329 22 22 23 23 11.60242 -13.151 26 26 27 27 22.15650 -10.260 22 Active 2-2 Darling-Dennison resonances over 22 (1-1) I J Freq. Diff. Darl. Denn. 1 9 66.16329 -32.184 1 7 49.82054 -28.459 2 6 31.69566 11.067 2 5 26.80747 -25.458 3 8 53.72567 -30.020 3 6 28.57665 -11.033 3 5 23.68846 -30.293 4 13 69.73512 -16.890 4 12 69.00860 17.127 4 7 36.85102 11.383 5 13 52.14439 18.704 5 12 51.41787 16.320 5 11 44.36748 29.944 6 11 39.47929 -18.511 6 10 34.87215 -10.492 6 8 25.14903 13.067 7 9 16.34275 15.084 8 13 22.10717 25.035 8 12 21.38066 22.437 10 11 4.60714 95.846 11 13 7.77691 40.011 11 12 7.05040 41.788 12 13 0.72652 20.556 14 15 3.63838 -11.140 15 16 1.18312 -17.083 32 35 53.05364 19.165 32 34 45.73631 14.213 42 44 20.20919 11.418 50 53 71.51251 12.237 50 52 22.17044 13.485 50 51 19.51185 -15.616 51 54 88.27076 105.095 53 55 89.61235 22.795 53 54 36.27010 25.345 54 56 93.81879 -64.970 54 55 53.34224 12.369 55 57 61.03130 -12.763 56 57 20.55475 15.984 38 Active 1-1 Darling-Dennison resonances over 38 ================================================== 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 0.282726D-03 0.000000D+00 0.000000D+00 0.000000D+00 5 0.000000D+00 0.142017D-04 0.111996D-04 0.000000D+00 0.000000D+00 6 0.000000D+00 0.112865D-04 0.213080D-04 0.000000D+00 0.205440D-04 7 0.155114D-05 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 8 0.000000D+00 0.000000D+00 0.156582D-03 0.000000D+00 0.115527D-04 9 0.108382D-03 0.000000D+00 0.000000D+00 0.682699D-04 0.000000D+00 10 0.000000D+00 0.111574D-03 0.195579D-05 0.000000D+00 0.328365D-04 11 0.000000D+00 0.313264D-04 0.000000D+00 0.000000D+00 0.321062D-04 12 0.000000D+00 0.000000D+00 0.264136D-05 0.118869D-05 0.252440D-04 13 0.000000D+00 0.332629D-05 0.351377D-05 0.109959D-05 0.302259D-04 14 0.422546D-01 0.217163D-03 0.127838D-03 0.573348D-01 0.452506D-03 15 0.668210D-02 0.554876D-02 0.810360D-02 0.181047D-02 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0.415287D-02 0.192722D-03 0.201032D-02 0.898601D-03 49 0.111531D-02 0.112508D-02 0.845963D-04 0.973536D-03 0.128210D-03 50 0.106596D-03 0.426663D-03 0.348778D-02 0.108370D-02 0.127780D-02 51 0.148655D-02 0.596277D-04 0.127803D-02 0.192643D-03 0.170699D-03 52 0.111815D-03 0.368750D-03 0.963495D-02 0.109172D-02 0.246364D-02 53 0.239141D-02 0.581232D-02 0.638887D-02 0.533097D-02 0.370629D-02 54 0.175276D-01 0.332924D-01 0.166530D-02 0.430651D-03 0.943991D-03 55 0.207171D-02 0.191677D-01 0.719827D-02 0.516333D-02 0.503784D-02 56 0.194525D-01 0.242064D-01 0.886753D-02 0.381723D-02 0.435273D-02 57 0.111931D-01 0.301757D-02 0.108890D-01 0.109196D-01 0.487882D-02 31 32 33 34 35 31 0.000000D+00 32 0.173539D-02 0.000000D+00 33 0.288251D-03 0.346627D-03 0.000000D+00 34 0.907368D-03 0.621731D-02 0.373304D-03 0.000000D+00 35 0.463652D-03 0.894353D-02 0.219080D-02 0.251807D-02 0.000000D+00 36 0.164260D-03 0.260092D-02 0.134858D-01 0.219171D-03 0.312258D-04 37 0.768665D-02 0.673962D-03 0.273568D-02 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0.593920D-02 0.258022D-01 0.295963D-02 0.450369D-03 53 0.168822D-02 0.222640D-01 0.168896D-01 0.145311D-02 0.153798D-01 54 0.202762D-02 0.270657D-01 0.174463D-01 0.176604D-01 0.346536D-02 55 0.252311D-02 0.124699D-01 0.386786D-01 0.187499D-01 0.222742D-01 56 0.250589D-02 0.978483D-01 0.536517D-01 0.417332D-01 0.474982D-01 57 0.121055D-02 0.124868D+00 0.731105D-01 0.742666D-01 0.700776D-01 36 37 38 39 40 36 0.000000D+00 37 0.237165D-02 0.000000D+00 38 0.240891D-02 0.966351D-02 0.000000D+00 39 0.115444D-01 0.391143D-04 0.604707D-02 0.000000D+00 40 0.115905D-02 0.504080D-02 0.169187D-01 0.369274D-02 0.000000D+00 41 0.684167D-03 0.411257D-02 0.778202D-02 0.102320D-02 0.116570D-01 42 0.558662D-02 0.630045D-03 0.986535D-02 0.480414D-02 0.411467D-02 43 0.117993D-02 0.121639D-02 0.963964D-03 0.511727D-03 0.556025D-02 44 0.131244D-03 0.468043D-03 0.319158D-02 0.368184D-02 0.201735D-01 45 0.171975D-03 0.354250D-02 0.116211D-02 0.184988D-02 0.117404D-01 46 0.860851D-02 0.181275D-03 0.489899D-02 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0.212809D-02 0.754325D-02 0.929238D-02 0.000000D+00 51 0.271261D-02 0.231082D-02 0.104702D-01 0.685309D-02 0.333353D-02 52 0.367127D-03 0.100020D-02 0.747956D-02 0.184631D-02 0.367885D-02 53 0.208024D-02 0.864752D-02 0.251916D-01 0.181496D-02 0.256922D-02 54 0.183492D-02 0.816494D-04 0.309151D-02 0.496136D-02 0.363306D-02 55 0.259107D-02 0.163853D-01 0.243730D-01 0.790961D-02 0.407525D-02 56 0.551060D-01 0.170504D-01 0.150138D-01 0.505701D-01 0.208956D-03 57 0.107846D-01 0.711813D-01 0.349062D-01 0.129132D-01 0.642820D-03 51 52 53 54 55 51 0.000000D+00 52 0.687435D-02 0.000000D+00 53 0.691530D-02 0.273152D-02 0.000000D+00 54 0.229612D-02 0.564977D-02 0.658684D-02 0.000000D+00 55 0.302817D-03 0.397484D-02 0.125854D-01 0.354277D-02 0.000000D+00 56 0.132292D-02 0.256181D-02 0.778664D-02 0.902788D-02 0.853743D-02 57 0.187042D-02 0.163036D-01 0.976832D-02 0.115757D-01 0.663797D-01 56 57 56 0.000000D+00 57 0.181630D-01 0.000000D+00 3rd Deriv. contributions to X Matrix (in cm^-1) ----------------------------------------------- 1 2 3 4 5 1 -0.730636D+02 2 -0.171722D+01 -0.985142D+02 3 -0.403532D+00 -0.630210D+01 -0.840301D+02 4 -0.627400D+02 -0.921478D+00 -0.554433D+00 -0.632339D+02 5 -0.668779D-01 -0.148669D+02 -0.227033D+02 -0.596390D-01 -0.313200D+02 6 -0.485805D-02 -0.513812D+01 -0.119716D+02 0.101756D-01 -0.145657D+03 7 -0.254093D+02 -0.211451D+00 0.160084D+00 -0.155308D+02 -0.132181D+00 8 -0.992701D-01 -0.125673D+01 -0.131096D+03 -0.209532D+00 -0.182971D+02 9 -0.124728D+03 -0.673853D+00 -0.248186D+00 -0.183167D+03 -0.414698D-01 10 -0.395623D+00 -0.753624D+02 -0.618001D+00 -0.357328D+00 -0.337256D+02 11 -0.839311D-01 -0.145642D+02 -0.208674D+01 -0.895966D-01 -0.920604D+02 12 -0.708971D+01 -0.128957D+01 -0.550670D+01 -0.426378D+01 -0.349438D+02 13 -0.596562D+01 -0.216251D+01 -0.589667D+01 -0.296616D+01 -0.424935D+02 14 0.280052D+02 0.128889D+00 0.521691D-01 0.291827D+02 0.172624D+00 15 0.187282D+01 0.171750D+01 0.163286D+01 0.108264D+01 0.180963D+02 16 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0.199405D+00 0.322523D+00 0.615352D+00 28 0.000000D+00 0.107818D+01 0.110174D+01 0.438715D+01 0.266729D+01 29 0.318303D-01 0.107631D+01 0.121717D+01 0.247805D+01 0.531966D+01 30 0.741431D-01 0.221619D+01 0.890228D+01 0.606874D+01 0.118179D+02 31 0.735815D+00 0.102331D+02 0.599122D+01 0.813040D+01 0.563357D+01 32 0.908906D+01 0.750994D+00 0.338237D+00 0.592471D+00 0.542309D+00 33 0.255257D+01 0.141475D+01 0.557911D-01 0.104633D+00 0.804294D+00 34 0.928498D+01 0.419856D+00 0.284270D+00 0.427394D+00 0.438488D+00 35 0.978568D+01 0.719389D+00 0.344077D+00 0.557861D+00 0.846012D+00 36 0.340813D+00 0.152386D+01 0.259852D+01 0.213418D+01 0.243676D+01 37 0.444801D+00 0.451433D+01 0.474736D+01 0.758975D+01 0.537160D+01 38 0.871779D+00 0.582967D+01 0.451658D+01 0.229459D+01 0.261963D+01 39 0.424953D-01 0.247158D+01 0.144338D+01 0.660025D+00 0.224996D+01 40 0.126221D+01 0.114560D+01 0.513754D+00 0.134323D+01 0.140018D+01 41 0.765842D+00 0.151763D+01 0.748444D+00 0.120798D+01 0.196775D+01 42 0.492681D+00 0.119231D+01 0.107524D+01 0.185063D+01 0.327968D+01 43 0.600711D+01 0.329435D+00 0.336022D+00 0.101442D+01 0.872734D+00 44 0.861343D+00 0.179793D+01 0.181351D+01 0.163094D+01 0.261329D+01 45 0.350652D+01 0.527360D+00 0.875456D+00 0.206166D+01 0.165186D+01 46 0.110188D+01 0.839556D+00 0.124288D+01 0.174706D+01 0.250141D+01 47 0.000000D+00 0.299444D+01 0.400941D+01 0.243153D+01 0.292762D+01 48 0.282111D+01 0.158258D+00 0.506733D+00 0.331309D+00 0.694368D+00 49 0.156491D+01 0.000000D+00 0.244657D+00 0.278651D+00 0.329276D+00 50 0.295898D+00 0.285187D+01 0.267137D+01 0.372716D+01 0.234775D+01 51 0.110935D+02 0.213066D+00 0.208272D+00 0.535437D+00 0.622824D+00 52 0.000000D+00 0.154607D+01 0.121967D+01 0.233196D+01 0.333523D+01 53 0.475256D+01 0.250522D+01 0.180958D+01 0.138519D+01 0.141673D+01 54 0.222802D+02 0.590673D+00 0.422499D+00 0.830179D+00 0.104811D+01 55 0.639684D+01 0.301875D+01 0.184339D+01 0.141698D+01 0.205474D+01 56 0.161822D+02 0.383911D+01 0.334408D+01 0.326165D+01 0.170383D+01 57 0.143950D+02 0.575666D+01 0.484520D+01 0.659046D+01 0.334228D+01 26 27 28 29 30 26 0.488663D+01 27 0.902551D+01 0.288922D+01 28 0.201929D+00 0.626426D-01 0.149514D+01 29 0.162951D+00 0.379543D-01 0.342395D+01 0.410504D+01 30 0.412320D+00 0.186477D+00 0.375924D+01 0.169197D+02 0.607957D+01 31 0.965754D+00 0.711638D+00 0.755019D+01 0.790341D+01 0.874739D+01 32 0.611599D+01 0.326909D+01 0.461995D+00 0.495281D+00 0.575194D+00 33 0.189659D+01 0.102933D+01 0.305375D+00 0.891729D+00 0.916538D+00 34 0.128122D+02 0.735868D+01 0.297122D+00 0.419639D+00 0.468281D+00 35 0.931012D+01 0.938624D+01 0.350139D+00 0.408709D+00 0.462055D+00 36 0.533997D+00 0.375501D+00 0.193998D+01 0.496217D+01 0.678086D+01 37 0.753416D+00 0.392545D+00 0.897266D+01 0.754699D+01 0.923389D+01 38 0.816027D+00 0.870591D+00 0.289918D+01 0.256457D+01 0.317854D+01 39 0.708421D-01 0.728623D-01 0.344013D+00 0.268718D+01 0.396024D+01 40 0.566985D+00 0.599591D+00 0.148154D+01 0.333825D+01 0.298916D+01 41 0.480907D+00 0.564877D+00 0.133482D+01 0.422948D+01 0.382305D+01 42 0.842835D+00 0.546918D+00 0.246009D+01 0.617433D+01 0.540634D+01 43 0.734888D+01 0.622844D+01 0.624248D+00 0.162667D+01 0.157799D+01 44 0.148495D+01 0.822596D+00 0.236420D+01 0.275036D+01 0.321061D+01 45 0.721604D+01 0.413420D+01 0.125265D+01 0.246774D+01 0.267892D+01 46 0.105786D+01 0.120943D+00 0.169312D+01 0.347953D+01 0.377910D+01 47 0.173631D+00 0.000000D+00 0.385169D+01 0.319675D+01 0.462512D+01 48 0.115723D+01 0.487650D+00 0.243460D+00 0.339195D+00 0.910971D+00 49 0.112472D+01 0.599162D+00 0.180526D+00 0.437325D+00 0.676675D+00 50 0.275453D+00 0.140639D+00 0.534895D+01 0.483041D+01 0.657844D+01 51 0.880084D+01 0.997358D+01 0.547975D+00 0.689053D+00 0.796383D+00 52 0.198550D+00 0.131934D+00 0.419926D+01 0.661786D+01 0.634155D+01 53 0.231908D+01 0.261666D+01 0.256038D+01 0.130716D+01 0.202292D+01 54 0.176383D+02 0.230303D+02 0.796291D+00 0.102096D+01 0.115718D+01 55 0.439185D+01 0.265105D+01 0.185874D+01 0.241855D+01 0.274221D+01 56 0.107811D+02 0.177861D+02 0.479501D+01 0.412622D+01 0.534614D+01 57 0.618368D+01 0.156527D+02 0.787293D+01 0.242303D+01 0.528571D+01 31 32 33 34 35 31 0.387529D+01 32 0.122478D+01 0.237040D+01 33 0.772740D+00 0.382347D+01 0.128827D+01 34 0.850568D+00 0.744129D+01 0.221972D+01 0.467061D+01 35 0.191716D+01 0.699585D+01 0.218954D+01 0.541578D+01 0.498132D+01 36 0.429423D+01 0.898156D+00 0.227416D+01 0.765443D+00 0.485676D+00 37 0.134844D+02 0.117389D+01 0.115715D+01 0.117852D+01 0.696033D+00 38 0.389485D+01 0.124472D+01 0.249824D+01 0.134264D+01 0.100607D+01 39 0.167702D+01 0.165668D+01 0.614002D+01 0.141675D+00 0.193262D+00 40 0.293702D+01 0.106295D+01 0.461616D+00 0.491872D+00 0.157526D+01 41 0.311484D+01 0.481058D+00 0.195463D+00 0.824341D+00 0.636049D+00 42 0.416010D+01 0.383633D+00 0.119673D+00 0.832938D+00 0.829450D+00 43 0.155462D+01 0.237558D+01 0.661770D+00 0.787849D+01 0.585180D+01 44 0.303157D+01 0.412037D+00 0.326299D+00 0.917617D+00 0.139567D+01 45 0.234294D+01 0.183350D+01 0.451709D+00 0.567516D+01 0.584473D+01 46 0.275887D+01 0.657985D+00 0.000000D+00 0.644327D+00 0.641379D+00 47 0.374680D+01 0.142403D+00 -0.660523D+00 0.399327D+00 0.430716D+00 48 0.593222D+00 0.173340D+01 0.403025D+00 0.110779D+01 0.170836D+01 49 0.406832D+00 0.133602D+01 0.000000D+00 0.215171D+01 0.660174D+00 50 0.598473D+01 0.248646D+00 -0.148382D+01 0.589902D+00 0.923961D+00 51 0.203044D+01 0.138139D+02 0.376509D+01 0.139259D+02 0.155346D+02 52 0.560930D+01 0.000000D+00 -0.734088D+00 0.281533D+00 0.515395D+00 53 0.306434D+01 0.454038D+01 0.000000D+00 0.548193D+01 0.247971D+01 54 0.340063D+01 0.241339D+02 0.645673D+01 0.259143D+02 0.297319D+02 55 0.332848D+01 0.259789D+01 -0.733157D+00 0.392534D+01 0.270586D+01 56 0.699530D+01 0.000000D+00 -0.352064D+01 0.143362D+02 0.108051D+02 57 0.973038D+01 -0.392684D+01 -0.485332D+01 0.656693D+01 0.840043D+01 36 37 38 39 40 36 0.162814D+01 37 0.645905D+01 0.501106D+01 38 0.430333D+01 0.660296D+01 0.245711D+01 39 0.188610D+01 0.170091D+01 0.283341D+01 0.123673D+01 40 0.110693D+01 0.248860D+01 0.846899D+00 0.932271D+00 0.158449D+01 41 0.121438D+01 0.328926D+01 0.179774D+01 0.908554D+00 0.555881D+01 42 0.150603D+01 0.510069D+01 0.146747D+01 0.961118D+00 0.536863D+01 43 0.867557D+00 0.163387D+01 0.115946D+01 0.373035D+00 0.270180D+01 44 0.213936D+01 0.588638D+01 0.338967D+01 0.495578D+00 0.263594D+01 45 0.136758D+01 0.304547D+01 0.106239D+01 0.318211D+00 0.258353D+01 46 0.144341D+01 0.413615D+01 0.945205D+00 0.574199D+00 0.370296D+01 47 0.327742D+01 0.102380D+02 0.892260D+01 0.117504D+01 0.258167D+01 48 0.275425D+00 0.694583D+00 0.270772D+00 0.131680D+00 0.481373D+00 49 0.000000D+00 0.538358D+00 0.000000D+00 0.000000D+00 -0.481448D+00 50 0.276476D+01 0.115467D+02 0.761829D+01 0.534015D+00 0.702913D+01 51 0.811895D+00 0.180479D+01 0.179186D+01 0.151565D+00 0.261233D+01 52 0.198472D+01 0.878533D+01 0.386041D+01 0.176801D+00 0.749811D+01 53 0.196580D+01 0.622702D+01 0.556734D+01 -0.514953D+00 -0.319412D+00 54 0.136312D+01 0.259977D+01 0.311648D+01 0.000000D+00 0.396227D+01 55 0.140135D+01 0.388663D+01 0.288182D+01 -0.927269D+00 0.295553D+01 56 0.000000D+00 0.104282D+02 0.519893D+01 -0.145052D+01 0.444187D+01 57 0.000000D+00 0.160736D+02 0.616327D+01 -0.183344D+01 0.504147D+01 41 42 43 44 45 41 0.157740D+01 42 0.477436D+01 0.279694D+01 43 0.373303D+01 0.379373D+01 0.514280D+01 44 0.246678D+01 0.694506D+01 0.380021D+01 0.188102D+01 45 0.440466D+01 0.504161D+01 0.181999D+02 0.453488D+01 0.466517D+01 46 0.365011D+01 0.856716D+01 0.231957D+01 0.517305D+01 0.351878D+01 47 0.313730D+01 0.561922D+01 0.155627D+01 0.664512D+01 0.306171D+01 48 0.411952D+00 0.142376D+01 0.198683D+01 0.982486D+00 0.203823D+01 49 -0.247890D+00 0.619763D+00 0.237102D+01 0.457836D+00 0.222908D+01 50 0.766652D+01 0.103100D+02 0.616434D+01 0.690123D+01 0.107307D+02 51 0.222095D+01 0.279559D+01 0.186435D+02 0.318995D+01 0.151144D+02 52 0.617767D+01 0.173828D+02 0.164640D+01 0.122189D+02 0.311593D+01 53 0.729678D+00 0.198908D+01 0.289176D+01 0.312198D+01 0.222061D+01 54 0.289097D+01 0.373360D+01 0.254265D+02 0.506884D+01 0.203998D+02 55 0.235351D+01 0.617122D+01 0.587543D+01 0.393533D+01 0.543276D+01 56 0.482442D+01 0.993388D+01 0.389839D+02 0.115067D+02 0.322039D+02 57 0.462881D+01 0.787575D+01 0.221345D+02 0.104524D+02 0.178076D+02 46 47 48 49 50 46 0.161673D+01 47 0.475196D+01 0.350871D+01 48 0.112751D+01 0.765769D+00 0.218361D+00 49 0.510130D+00 0.349728D+00 0.570705D+00 0.265437D+00 50 0.772186D+01 0.170601D+02 0.138996D+01 0.670726D+00 0.982518D+01 51 0.241089D+01 0.140085D+01 0.515269D+01 0.604606D+01 0.523073D+01 52 0.120300D+02 0.111872D+02 0.209710D+01 0.723469D+00 0.120860D+02 53 0.231527D+01 0.683342D+01 0.172316D+01 0.317872D+01 0.786445D+01 54 0.427676D+01 0.204761D+01 0.938950D+01 0.111588D+02 0.820925D+01 55 0.522130D+01 0.499258D+01 0.297305D+01 0.283967D+01 0.653079D+01 56 0.689672D+01 0.117724D+02 0.598994D+01 0.570642D+01 0.213372D+02 57 0.679802D+01 0.129789D+02 0.356342D+01 0.252871D+01 0.230745D+02 51 52 53 54 55 51 0.308620D+02 52 0.156971D+01 0.892178D+01 53 0.379476D+02 0.433425D+01 0.541488D+01 54 0.257358D+03 0.289667D+01 0.802597D+02 0.142427D+03 55 0.206506D+02 0.120166D+02 0.136564D+02 0.432808D+02 0.525190D+01 56 0.786052D+02 0.148327D+02 0.248972D+02 0.181952D+03 0.265840D+02 57 0.291516D+02 0.150769D+02 0.144852D+02 0.610651D+02 0.211080D+02 56 57 56 0.451271D+02 57 0.110372D+03 0.275774D+02 Total Anharmonic X Matrix (in cm^-1) ------------------------------------ 1 2 3 4 5 1 -0.340721D+02 2 -0.728469D+00 -0.458857D+02 3 -0.175724D+00 -0.289739D+01 -0.390730D+02 4 -0.274181D+02 -0.329957D+00 -0.230769D+00 -0.297958D+02 5 0.168916D-02 -0.657500D+01 -0.102066D+02 0.196207D-01 -0.146872D+02 6 0.326102D-01 -0.207007D+01 -0.518626D+01 0.559227D-01 -0.686406D+02 7 -0.119795D+02 -0.610811D-01 0.231023D+00 -0.694155D+01 -0.106169D-01 8 -0.143743D-01 -0.558775D+00 -0.597169D+02 -0.821756D-01 -0.826158D+01 9 -0.560344D+02 -0.236811D+00 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0.247238D-01 -0.219760D+00 0.127891D-01 55 0.107720D+00 0.218747D-01 -0.732954D-01 0.477753D-01 0.337152D-01 56 -0.158831D+00 -0.907224D+00 0.469157D+00 -0.415551D+00 -0.164890D+00 57 -0.342166D+00 0.125468D+00 -0.186083D+00 0.277030D-01 -0.357120D+00 41 42 43 44 45 41 -0.114838D+01 42 -0.519624D+00 -0.250178D+01 43 -0.533492D+00 -0.115381D+01 -0.149427D+01 44 0.546031D+00 -0.261631D+01 -0.972955D+00 -0.746670D+00 45 -0.274993D+01 -0.869229D+00 -0.156390D+01 -0.156859D+01 -0.462227D+00 46 -0.628106D+00 0.506834D+00 0.413013D+00 -0.745667D+00 -0.153154D+01 47 -0.119675D+01 -0.119878D+00 -0.195055D+00 -0.355466D+00 -0.392190D+00 48 -0.879674D+00 0.226698D+00 -0.106658D+00 -0.796423D+00 -0.517608D+00 49 -0.403537D+00 -0.293483D+00 -0.243723D+00 -0.906190D+00 -0.487745D+00 50 -0.385812D+00 -0.257738D+00 -0.770361D+00 -0.673252D+00 -0.956026D+00 51 -0.828653D-01 -0.341390D-02 0.251953D+00 -0.258327D+00 -0.703286D+00 52 -0.416313D+00 -0.146969D+01 -0.446705D-01 0.159637D+00 -0.762888D-01 53 -0.283526D+00 -0.269644D+00 -0.159686D+00 -0.956722D-01 -0.399992D+00 54 -0.221996D+00 -0.618830D-01 0.247199D+00 0.100838D+00 0.106833D+00 55 -0.806126D-01 -0.133047D+00 0.279645D+00 -0.191796D+01 -0.322870D-01 56 0.375829D+00 0.589076D-01 0.124345D+00 -0.854586D+00 0.360636D+00 57 0.248904D+00 -0.406841D+00 -0.134717D+00 -0.105416D+01 0.923753D+00 46 47 48 49 50 46 -0.722939D+00 47 0.165942D+00 0.201880D+00 48 0.152667D+01 -0.293619D+00 -0.193636D+00 49 -0.245168D+00 -0.546134D-01 0.265916D+00 -0.276817D+00 50 0.589552D+00 0.263031D+01 0.564192D+00 -0.527921D+00 -0.163523D+01 51 0.248773D+00 0.402923D-03 -0.341371D+00 -0.831037D+00 -0.747725D+00 52 0.163377D+00 0.143374D+01 0.309057D+00 -0.100249D+00 -0.943262D+00 53 -0.131418D+00 0.844062D+00 -0.270684D-01 0.776913D-01 -0.780056D+00 54 -0.111127D+00 0.175403D+00 0.136799D+00 -0.515632D-01 -0.134125D+00 55 0.115498D+01 0.743986D-01 -0.260967D+00 0.125159D+00 -0.360254D+00 56 0.756390D+00 -0.252538D+00 0.160276D+00 -0.351562D+00 -0.818986D+00 57 -0.906651D+00 0.324748D-01 -0.343673D+00 -0.420794D+00 -0.666092D+00 51 52 53 54 55 51 -0.208633D+01 52 0.185832D-01 -0.114342D+01 53 -0.940571D+00 -0.238786D+00 -0.435258D-03 54 -0.144643D+01 -0.169282D+00 0.583194D+00 0.871677D+00 55 -0.219944D+00 -0.244062D+00 -0.654686D-01 0.549465D+00 0.795751D-01 56 0.357008D+00 -0.374636D+00 0.100411D+00 0.170915D+01 0.741268D+00 57 -0.229816D+00 -0.249576D+00 0.797395D-01 0.418470D+00 0.179063D+00 56 57 56 -0.175656D+00 57 0.113760D+00 -0.533788D+00 ================================================== 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) | 0.50225D+02 | 0.79920D+01 | 0.75770D+02 -- -- -- -- -- -- 1-1 | 57(1) | | 55(1) | 0.50225D+02 | -0.63813D+01 | 0.11552D+03 -- -- -- -- -- -- 1-1 | 56(1) | | 54(1) | 0.75770D+02 | -0.32485D+02 | 0.17264D+03 -- -- -- -- -- -- 1-1 | 55(1) | | 54(1) | 0.11552D+03 | 0.61845D+01 | 0.17264D+03 -- -- -- -- -- -- 1-1 | 55(1) | | 53(1) | 0.11552D+03 | 0.11398D+02 | 0.20444D+03 -- -- -- -- -- -- 1-1 | 54(1) | | 53(1) | 0.17264D+03 | 0.12672D+02 | 0.20444D+03 -- -- -- -- -- -- 1-1 | 54(1) | | 51(1) | 0.17264D+03 | 0.52547D+02 | 0.25190D+03 -- -- -- -- -- -- 1-1 | 53(1) | | 50(1) | 0.20444D+03 | 0.61183D+01 | 0.27036D+03 -- -- -- -- -- -- 1-1 | 52(1) | | 50(1) | 0.25102D+03 | 0.67425D+01 | 0.27036D+03 -- -- -- -- -- -- 1-1 | 51(1) | | 50(1) | 0.25190D+03 | -0.78080D+01 | 0.27036D+03 -- -- -- -- -- -- 1-2 | 47(1) | | 48(1) 57(1) | 0.49276D+03 | 0.13148D+01 | 0.48541D+03 -- -- -- -- -- -- 1-2 | 46(1) | | 49(1) 50(1) | 0.58347D+03 | -0.10754D+01 | 0.58183D+03 -- -- -- -- -- -- 1-2 | 44(1) | | 48(1) 52(1) | 0.68548D+03 | -0.29520D+01 | 0.68686D+03 -- -- -- -- -- -- 1-1 | 44(1) | | 42(1) | 0.68548D+03 | 0.57092D+01 | 0.70567D+03 -- -- -- -- -- -- 1-2 | 42(1) | | 48(1) 50(1) | 0.70567D+03 | -0.24008D+01 | 0.70646D+03 -- -- -- -- -- -- 1-2 | 36(1) | | 44(1) 52(1) | 0.93690D+03 | 0.25875D+01 | 0.93666D+03 -- -- -- -- -- -- 1-2 | 35(1) | | 43(1) 51(1) | 0.95717D+03 | -0.51252D+01 | 0.95446D+03 -- -- -- -- -- -- 1-1 | 35(1) | | 32(1) | 0.95717D+03 | 0.95823D+01 | 0.99921D+03 -- -- -- -- -- -- 1-1 | 34(1) | | 32(1) | 0.96637D+03 | 0.71064D+01 | 0.99921D+03 -- -- -- -- -- -- 1-2 | 30(1) | | 39(1) 52(1) | 0.10835D+04 | 0.63342D+00 | 0.10834D+04 -- -- -- -- -- -- 1-2 | 29(1) | | 46(2) | 0.11548D+04 | -0.14545D+01 | 0.11655D+04 -- -- -- -- -- -- 1-2 | 29(1) | | 37(1) 52(1) | 0.11548D+04 | 0.27699D+01 | 0.11673D+04 -- -- -- -- -- -- 2-2 | 27(2) | | 26(2) | 0.24631D+04 | -0.51299D+01 | 0.24756D+04 -- -- -- -- -- -- 1-2 | 25(1) | | 32(1) 51(1) | 0.12526D+04 | -0.56625D+00 | 0.12517D+04 -- -- -- -- -- -- 1-2 | 23(1) | | 39(1) 47(1) | 0.13151D+04 | -0.13524D+01 | 0.13248D+04 -- -- -- -- -- -- 2-2 | 23(2) | | 22(2) | 0.26228D+04 | -0.65757D+01 | 0.26239D+04 -- -- -- -- -- -- 1-2 | 22(1) | | 44(1) 45(1) | 0.13190D+04 | -0.26670D+01 | 0.13271D+04 -- -- -- -- -- -- 2-2 | 20(2) | | 18(2) | 0.28186D+04 | -0.55470D+01 | 0.28357D+04 -- -- -- -- -- -- 2-2 | 19(2) | | 18(2) | 0.28304D+04 | -0.66645D+01 | 0.28357D+04 -- -- -- -- -- -- 2-2 | 17(2) | | 15(2) | 0.29118D+04 | -0.73277D+01 | 0.29291D+04 -- -- -- -- -- -- 1-2 | 16(1) | | 20(1) 57(1) | 0.14630D+04 | -0.37098D+00 | 0.14648D+04 -- -- -- -- -- -- 1-1 | 16(1) | | 15(1) | 0.14630D+04 | -0.85413D+01 | 0.14672D+04 -- -- -- -- -- -- 2-2 | 16(2) | | 14(2) | 0.29210D+04 | -0.22535D+02 | 0.29302D+04 -- -- -- -- -- -- 1-1 | 15(1) | | 14(1) | 0.14672D+04 | -0.55698D+01 | 0.14684D+04 -- -- -- -- -- -- 2-2 | 15(2) | | 14(2) | 0.29291D+04 | -0.57263D+01 | 0.29302D+04 -- -- -- -- -- -- 1-2 | 13(1) | | 17(2) | 0.28805D+04 | 0.17333D+02 | 0.29118D+04 -- -- -- -- -- -- 1-2 | 13(1) | | 15(2) | 0.28805D+04 | 0.14674D+02 | 0.29291D+04 -- -- -- -- -- -- 1-2 | 13(1) | | 15(1) 17(1) | 0.28805D+04 | -0.92700D+01 | 0.29245D+04 -- -- -- -- -- -- 1-2 | 13(1) | | 15(1) 16(1) | 0.28805D+04 | -0.48472D+01 | 0.29271D+04 -- -- -- -- -- -- 1-2 | 13(1) | | 14(1) 17(1) | 0.28805D+04 | 0.63453D+00 | 0.29256D+04 -- -- -- -- -- -- 1-1 | 13(1) | | 12(1) | 0.28805D+04 | 0.10278D+02 | 0.28824D+04 -- -- -- -- -- -- 1-1 | 13(1) | | 11(1) | 0.28805D+04 | 0.20006D+02 | 0.28845D+04 -- -- -- -- -- -- 1-1 | 13(1) | | 8(1) | 0.28805D+04 | 0.12518D+02 | 0.29062D+04 -- -- -- -- -- -- 1-1 | 13(1) | | 5(1) | 0.28805D+04 | 0.93519D+01 | 0.29209D+04 -- -- -- -- -- -- 1-1 | 13(1) | | 4(1) | 0.28805D+04 | -0.84451D+01 | 0.29409D+04 -- -- -- -- -- -- 2-2 | 13(2) | | 12(2) | 0.57281D+04 | -0.32372D+02 | 0.57323D+04 -- -- -- -- -- -- 2-2 | 13(2) | | 11(2) | 0.57281D+04 | -0.11639D+02 | 0.57306D+04 -- -- -- -- -- -- 2-2 | 13(2) | | 7(2) | 0.57281D+04 | -0.25649D+02 | 0.57363D+04 -- -- -- -- -- -- 1-2 | 12(1) | | 17(2) | 0.28824D+04 | 0.15947D+02 | 0.29118D+04 -- -- -- -- -- -- 1-2 | 12(1) | | 15(2) | 0.28824D+04 | 0.13243D+02 | 0.29291D+04 -- -- -- -- -- -- 1-2 | 12(1) | | 15(1) 17(1) | 0.28824D+04 | -0.90381D+01 | 0.29245D+04 -- -- -- -- -- -- 1-2 | 12(1) | | 15(1) 16(1) | 0.28824D+04 | -0.38486D+01 | 0.29271D+04 -- -- -- -- -- -- 1-1 | 12(1) | | 11(1) | 0.28824D+04 | 0.20894D+02 | 0.28845D+04 -- -- -- -- -- -- 1-1 | 12(1) | | 8(1) | 0.28824D+04 | 0.11219D+02 | 0.29062D+04 -- -- -- -- -- -- 1-1 | 12(1) | | 5(1) | 0.28824D+04 | 0.81598D+01 | 0.29209D+04 -- -- -- -- -- -- 1-1 | 12(1) | | 4(1) | 0.28824D+04 | 0.85633D+01 | 0.29409D+04 -- -- -- -- -- -- 2-2 | 12(2) | | 11(2) | 0.57323D+04 | -0.87456D+01 | 0.57306D+04 -- -- -- -- -- -- 2-2 | 12(2) | | 7(2) | 0.57323D+04 | -0.32170D+02 | 0.57363D+04 -- -- -- -- -- -- 1-2 | 11(1) | | 16(1) 17(1) | 0.28845D+04 | 0.67025D+01 | 0.29190D+04 -- -- -- -- -- -- 1-2 | 11(1) | | 15(2) | 0.28845D+04 | -0.11792D+02 | 0.29291D+04 -- -- -- -- -- -- 1-2 | 11(1) | | 15(1) 17(1) | 0.28845D+04 | -0.33059D+02 | 0.29245D+04 -- -- -- -- -- -- 1-2 | 11(1) | | 14(1) 16(1) | 0.28845D+04 | -0.37542D+00 | 0.29230D+04 -- -- -- -- -- -- 1-2 | 11(1) | | 14(1) 15(1) | 0.28845D+04 | 0.19672D+01 | 0.29342D+04 -- -- -- -- -- -- 1-1 | 11(1) | | 10(1) | 0.28845D+04 | 0.47923D+02 | 0.28954D+04 -- -- -- -- -- -- 1-1 | 11(1) | | 6(1) | 0.28845D+04 | -0.92553D+01 | 0.29245D+04 -- -- -- -- -- -- 1-1 | 11(1) | | 5(1) | 0.28845D+04 | 0.14972D+02 | 0.29209D+04 -- -- -- -- -- -- 2-2 | 11(2) | | 10(2) | 0.57306D+04 | -0.19732D+02 | 0.57292D+04 -- -- -- -- -- -- 2-2 | 11(2) | | 6(2) | 0.57306D+04 | -0.15789D+02 | 0.58018D+04 -- -- -- -- -- -- 2-2 | 11(2) | | 5(2) | 0.57306D+04 | -0.22964D+02 | 0.58125D+04 -- -- -- -- -- -- 1-2 | 10(1) | | 15(2) | 0.28954D+04 | -0.83229D+01 | 0.29291D+04 -- -- -- -- -- -- 1-2 | 10(1) | | 15(1) 17(1) | 0.28954D+04 | -0.14719D+02 | 0.29245D+04 -- -- -- -- -- -- 1-2 | 10(1) | | 14(2) | 0.28954D+04 | -0.98461D+00 | 0.29302D+04 -- -- -- -- -- -- 1-1 | 10(1) | | 6(1) | 0.28954D+04 | -0.52458D+01 | 0.29245D+04 -- -- -- -- -- -- 2-2 | 10(2) | | 6(2) | 0.57292D+04 | -0.99310D+01 | 0.58018D+04 -- -- -- -- -- -- 2-2 | 10(2) | | 5(2) | 0.57292D+04 | -0.83662D+01 | 0.58125D+04 -- -- -- -- -- -- 1-2 | 9(1) | | 21(2) | 0.28829D+04 | -0.58408D+02 | 0.27706D+04 -- -- -- -- -- -- 1-2 | 9(1) | | 16(2) | 0.28829D+04 | -0.27208D+02 | 0.29210D+04 -- -- -- -- -- -- 1-2 | 9(1) | | 15(1) 16(1) | 0.28829D+04 | -0.75725D+01 | 0.29271D+04 -- -- -- -- -- -- 1-2 | 9(1) | | 14(2) | 0.28829D+04 | -0.27552D+02 | 0.29302D+04 -- -- -- -- -- -- 1-1 | 9(1) | | 7(1) | 0.28829D+04 | 0.75418D+01 | 0.28982D+04 -- -- -- -- -- -- 1-1 | 9(1) | | 1(1) | 0.28829D+04 | -0.16092D+02 | 0.29546D+04 -- -- -- -- -- -- 1-1 | 8(1) | | 6(1) | 0.29062D+04 | 0.65333D+01 | 0.29245D+04 -- -- -- -- -- -- 1-1 | 8(1) | | 3(1) | 0.29062D+04 | -0.15010D+02 | 0.29428D+04 -- -- -- -- -- -- 2-2 | 8(2) | | 6(2) | 0.57387D+04 | -0.68839D+01 | 0.58018D+04 -- -- -- -- -- -- 1-1 | 7(1) | | 4(1) | 0.28982D+04 | 0.56917D+01 | 0.29409D+04 -- -- -- -- -- -- 1-1 | 7(1) | | 1(1) | 0.28982D+04 | -0.14230D+02 | 0.29546D+04 -- -- -- -- -- -- 2-2 | 7(2) | | 1(2) | 0.57363D+04 | -0.59021D+01 | 0.58411D+04 -- -- -- -- -- -- 1-1 | 6(1) | | 3(1) | 0.29245D+04 | -0.55167D+01 | 0.29428D+04 -- -- -- -- -- -- 1-1 | 6(1) | | 2(1) | 0.29245D+04 | 0.55333D+01 | 0.29473D+04 -- -- -- -- -- -- 2-2 | 6(2) | | 5(2) | 0.58018D+04 | -0.34897D+02 | 0.58125D+04 -- -- -- -- -- -- 1-1 | 5(1) | | 3(1) | 0.29209D+04 | -0.15147D+02 | 0.29428D+04 -- -- -- -- -- -- 1-1 | 5(1) | | 2(1) | 0.29209D+04 | -0.12729D+02 | 0.29473D+04 -- -- -- -- -- -- 2-2 | 5(2) | | 3(2) | 0.58125D+04 | -0.55549D+01 | 0.58074D+04 -- -- -- -- -- -- 2-2 | 4(2) | | 1(2) | 0.58221D+04 | -0.19419D+02 | 0.58411D+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 |56(1)> has overlap of 74.1% with state 2 State |54(1)> has overlap of 64.5% with state 4 State |51(1)> has overlap of 58.6% with state 7 State |50(1)> has overlap of 64.6% with state 8 State |44(1)> has overlap of 68.4% with state 14 State |42(1)> has overlap of 54.4% with state 16 State |36(1)> has overlap of 52.3% with state 22 State |30(1)> has overlap of 51.7% with state 28 State |16(1)> has overlap of 51.2% with state 42 State |15(1)> has overlap of 53.2% with state 43 State |14(1)> has overlap of 66.5% with state 44 State |12(1)> has overlap of 64.1% with state 45 State |11(1)> has overlap of 54.3% with state 47 State |8(1)> has overlap of 54.1% with state 53 State |7(1)> has overlap of 60.2% with state 51 State |5(1)> has overlap of 60.9% with state 52 State |2(1)> has overlap of 58.7% with state 56 State |1(1)> has overlap of 70.5% with state 57 State |52(1);48(1)> has overlap of 72.4% with state 108 State |50(1);48(1)> has overlap of 57.6% with state 110 State |52(1);44(1)> has overlap of 52.3% with state 154 State |51(1);43(1)> has overlap of 52.4% with state 169 State |52(1);39(1)> has overlap of 51.7% with state 234 State |23(2)> has overlap of 54.3% with state 687 State |22(2)> has overlap of 54.3% with state 723 State |19(2)> has overlap of 70.9% with state 837 State |18(2)> has overlap of 69.2% with state 877 State |16(1);15(1)> has overlap of 52.1% with state 1002 State |13(2)> has overlap of 56.2% with state 1383 State |12(2)> has overlap of 57.6% with state 1138 State |10(2)> has overlap of 55.1% with state 1185 State |5(2)> has overlap of 59.1% with state 1488 State |4(2)> has overlap of 72.3% with state 1542 State |1(2)> has overlap of 72.1% with state 1710 ## HIGH CHANGES WITH RESPECT TO THE DEPERTURBED STATES ## State |35(1)> has overlap of 45.3% with state 23 State |13(1)> has overlap of 45.0% with state 48 State |10(1)> has overlap of 24.1% with state 50 State |9(1)> has overlap of 34.1% with state 49 State |6(1)> has overlap of 37.3% with state 1001 State |3(1)> has overlap of 47.6% with state 55 Highest overlap with available state (18.8% vs 28.0%). State |17(2)> has overlap of 18.8% with state 918 Highest overlap with available state (18.2% vs 24.5%). State |16(2)> has overlap of 18.2% with state 960 State |17(1);15(1)> has overlap of 26.3% with state 46 State |15(2)> has overlap of 38.7% with state 1003 State |14(2)> has overlap of 45.7% with state 1047 State |11(2)> has overlap of 41.6% with state 1233 Highest overlap with available state (24.6% vs 34.7%). State |7(2)> has overlap of 24.6% with state 1092 State |6(2)> has overlap of 46.8% with state 1435 Vibrational Energies (cm^-1) ---------------------------- Mode(n) E(depert.) E(after diag.) 1(1) 2954.629 2965.870 2(1) 2947.323 2951.136 3(1) 2942.750 2958.100 4(1) 2940.870 2943.448 5(1) 2920.918 2912.974 6(1) 2924.504 2921.533 7(1) 2898.166 2894.171 8(1) 2906.233 2902.467 9(1) 2882.876 2868.584 10(1) 2895.395 2894.478 11(1) 2884.529 2827.616 12(1) 2882.430 2869.912 13(1) 2880.529 2863.964 14(1) 1468.370 1466.802 15(1) 1467.177 1476.442 16(1) 1462.975 1455.292 22(1) 1318.989 1318.187 23(1) 1315.140 1314.955 25(1) 1252.589 1252.868 29(1) 1154.768 1154.007 30(1) 1083.457 1084.069 32(1) 999.211 1002.647 34(1) 966.369 965.354 35(1) 957.173 959.521 36(1) 936.898 939.370 42(1) 705.672 709.186 44(1) 685.481 682.207 46(1) 583.474 584.005 47(1) 492.758 492.986 50(1) 270.365 269.668 51(1) 251.898 283.404 52(1) 251.023 248.906 53(1) 204.438 207.018 54(1) 172.637 154.706 55(1) 115.516 114.292 56(1) 75.770 67.561 57(1) 50.225 46.316 1(2) 5841.114 5853.479 4(2) 5822.148 5810.187 5(2) 5812.462 5843.657 6(2) 5801.845 5785.950 7(2) 5736.265 5668.519 8(2) 5738.738 5738.023 10(2) 5729.193 5746.117 11(2) 5730.618 5700.648 12(2) 5732.313 5767.463 13(2) 5728.060 5758.747 14(2) 2930.181 2950.329 15(2) 2929.058 2940.220 16(2) 2921.034 2935.805 17(2) 2911.825 2923.415 18(2) 2835.700 2841.192 19(2) 2830.436 2826.891 20(2) 2818.619 2816.672 21(2) 2770.586 2743.881 22(2) 2623.937 2629.974 23(2) 2622.811 2616.774 26(2) 2475.583 2477.416 27(2) 2463.058 2461.225 46(2) 1165.502 1165.639 17(1) 15(1) 2924.458 2980.259 17(1) 16(1) 2918.982 2919.193 45(1) 44(1) 1327.054 1327.856 47(1) 39(1) 1324.822 1325.008 50(1) 48(1) 706.462 704.498 50(1) 49(1) 581.827 581.296 51(1) 32(1) 1251.718 1251.439 51(1) 43(1) 954.458 949.690 52(1) 37(1) 1167.304 1167.928 52(1) 39(1) 1083.413 1082.801 52(1) 44(1) 936.663 934.190 52(1) 48(1) 686.865 688.589 57(1) 48(1) 485.414 485.186 ================================================== Anharmonic Zero Point Energy ================================================== Anharmonic X0 Term ------------------ U term : cm-1 = -0.04082 ; Kcal/mol = -0.000 ; KJ/mol = -0.000 Coriolis : cm-1 = -1.48609 ; Kcal/mol = -0.004 ; KJ/mol = -0.018 Anharmonic : cm-1 = 19.78157 ; Kcal/mol = 0.057 ; KJ/mol = 0.237 Total X0 : cm-1 = 18.25465 ; Kcal/mol = 0.052 ; KJ/mol = 0.218 Anharmonic Zero Point Energy ---------------------------- Harmonic : cm-1 = 39499.31994 ; Kcal/mol = 112.934 ; KJ/mol = 472.517 Anharmonic Pot.: cm-1 = -511.35384 ; Kcal/mol = -1.462 ; KJ/mol = -6.117 Watson+Coriolis: cm-1 = 1.57046 ; Kcal/mol = 0.004 ; KJ/mol = 0.019 Total Anharm : cm-1 = 38989.53656 ; Kcal/mol = 111.477 ; KJ/mol = 466.418 ================================================== 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 0.090241 0.037002 0.036056 Ground State 39499.320 38989.537 0.089660 0.036807 0.035838 Fundamental Bands ----------------- Mode(n) Status E(harm) E(anharm) Aa(x) Ba(y) Ca(z) H 1(1) active 3088.695 2965.870 0.089508 0.036836 0.035851 H 2(1) active 3084.942 2951.136 0.089625 0.036803 0.035829 L 3(1) active 3081.823 2958.100 0.089664 0.036790 0.035830 4(1) active 3075.725 2943.448 0.089654 0.036807 0.035839 H 5(1) active 3058.135 2912.974 0.089656 0.036806 0.035838 L 6(1) active 3053.246 2921.533 0.089652 0.036804 0.035832 H 7(1) active 3038.874 2894.171 0.089627 0.036770 0.035822 H 8(1) active 3028.097 2902.467 0.089628 0.036804 0.035827 L 9(1) active 3022.531 2868.584 0.089618 0.036814 0.035841 L 10(1) active 3018.374 2894.478 0.089694 0.036802 0.035820 H 11(1) active 3013.767 2827.616 0.089675 0.036807 0.035835 H 12(1) active 3006.717 2869.912 0.089574 0.036804 0.035837 L 13(1) active 3005.990 2863.964 0.089574 0.036809 0.035839 H 14(1) active 1509.166 1466.802 0.089682 0.036802 0.035846 H 15(1) active 1505.528 1476.442 0.089675 0.036817 0.035840 H 16(1) active 1504.345 1455.292 0.089683 0.036821 0.035839 17(1) active 1497.029 1459.298 0.089697 0.036815 0.035840 18(1) active 1455.251 1422.269 0.089656 0.036818 0.035845 19(1) active 1452.845 1419.600 0.089655 0.036815 0.035846 20(1) active 1449.779 1414.679 0.089656 0.036816 0.035845 21(1) active 1417.417 1386.224 0.089606 0.036780 0.035813 22(1) active 1350.917 1318.187 0.089623 0.036795 0.035834 23(1) active 1345.116 1314.955 0.089628 0.036785 0.035835 24(1) active 1287.544 1257.142 0.089625 0.036799 0.035833 25(1) active 1283.712 1252.868 0.089666 0.036798 0.035827 26(1) active 1276.064 1243.020 0.089638 0.036803 0.035836 27(1) active 1264.985 1233.761 0.089665 0.036821 0.035840 28(1) active 1225.472 1198.821 0.089598 0.036815 0.035840 29(1) active 1182.622 1154.007 0.089611 0.036784 0.035821 H 30(1) active 1104.509 1084.069 0.089644 0.036811 0.035840 31(1) active 1053.139 1035.994 0.089667 0.036809 0.035848 32(1) active 1026.327 1002.647 0.089655 0.036809 0.035826 33(1) active 1023.106 995.638 0.089601 0.036797 0.035833 34(1) active 980.591 965.354 0.089560 0.036830 0.035839 L 35(1) active 973.274 959.521 0.089723 0.036792 0.035829 H 36(1) active 953.902 939.370 0.089642 0.036795 0.035819 37(1) active 930.923 916.257 0.089616 0.036799 0.035847 38(1) active 863.325 845.772 0.089755 0.036789 0.035820 39(1) active 850.497 832.579 0.089555 0.036795 0.035827 40(1) active 842.629 827.882 0.089495 0.036795 0.035804 41(1) active 782.197 770.112 0.089629 0.036754 0.035817 H 42(1) active 718.507 709.186 0.089727 0.036755 0.035806 43(1) active 711.803 702.308 0.089630 0.036758 0.035793 H 44(1) active 698.298 682.207 0.089412 0.036784 0.035794 45(1) active 652.392 643.142 0.089573 0.036767 0.035796 46(1) active 591.090 584.005 0.089616 0.036757 0.035784 47(1) active 494.864 492.986 0.089662 0.036803 0.035844 48(1) active 440.554 435.533 0.089477 0.036841 0.035835 49(1) active 315.477 311.990 0.089924 0.036758 0.035830 H 50(1) active 276.548 269.668 0.089444 0.036829 0.035811 H 51(1) active 257.037 283.404 0.089678 0.036801 0.035831 52(1) active 254.378 248.906 0.089918 0.036753 0.035814 53(1) active 205.036 207.018 0.089628 0.036813 0.035842 H 54(1) active 168.766 154.706 0.089639 0.036793 0.035835 55(1) active 115.424 114.292 0.089809 0.036814 0.035860 H 56(1) active 74.947 67.561 0.089842 0.036822 0.035839 57(1) active 54.392 46.316 0.089454 0.036842 0.035840 Overtones --------- Mode(n) E(harm) E(anharm) Aa(x) Ba(y) Ca(z) H 1(2) 6177.390 5853.479 0.089355 0.036864 0.035864 2(2) 6169.884 5802.875 0.089589 0.036799 0.035820 3(2) 6163.646 5807.321 0.089667 0.036773 0.035822 H 4(2) 6151.450 5810.187 0.089648 0.036807 0.035841 H 5(2) 6116.269 5843.657 0.089651 0.036805 0.035837 L 6(2) 6106.493 5785.950 0.089644 0.036801 0.035826 L 7(2) 6077.748 5668.519 0.089594 0.036733 0.035805 8(2) 6056.195 5738.023 0.089596 0.036802 0.035816 9(2) 6045.063 5729.313 0.089576 0.036821 0.035844 H 10(2) 6036.748 5746.117 0.089728 0.036797 0.035802 L 11(2) 6027.534 5700.648 0.089690 0.036807 0.035833 H 12(2) 6013.433 5767.463 0.089488 0.036802 0.035835 H 13(2) 6011.980 5758.747 0.089488 0.036811 0.035840 L 14(2) 3018.333 2950.329 0.089704 0.036798 0.035853 L 15(2) 3011.056 2940.220 0.089689 0.036827 0.035843 L 16(2) 3008.690 2935.805 0.089705 0.036836 0.035840 L 17(2) 2994.058 2923.415 0.089733 0.036823 0.035842 H 18(2) 2910.503 2841.192 0.089652 0.036829 0.035852 H 19(2) 2905.690 2826.891 0.089650 0.036822 0.035853 20(2) 2899.559 2816.672 0.089651 0.036826 0.035852 21(2) 2834.834 2743.881 0.089552 0.036752 0.035787 H 22(2) 2701.835 2629.974 0.089586 0.036783 0.035830 H 23(2) 2690.232 2616.774 0.089595 0.036764 0.035832 24(2) 2575.088 2510.969 0.089589 0.036791 0.035828 25(2) 2567.423 2501.315 0.089671 0.036789 0.035816 26(2) 2552.127 2477.416 0.089616 0.036800 0.035834 27(2) 2529.971 2461.225 0.089669 0.036835 0.035842 28(2) 2450.943 2395.372 0.089536 0.036823 0.035842 29(2) 2365.245 2303.948 0.089561 0.036762 0.035803 30(2) 2209.017 2164.574 0.089628 0.036816 0.035841 31(2) 2106.277 2071.475 0.089673 0.036811 0.035859 32(2) 2052.655 1993.983 0.089650 0.036812 0.035815 33(2) 2046.213 1986.890 0.089542 0.036787 0.035829 34(2) 1961.182 1931.075 0.089460 0.036852 0.035840 35(2) 1946.548 1912.868 0.089785 0.036776 0.035821 36(2) 1907.804 1872.036 0.089624 0.036783 0.035799 37(2) 1861.845 1832.701 0.089572 0.036790 0.035856 38(2) 1726.650 1689.776 0.089850 0.036772 0.035802 39(2) 1700.994 1662.891 0.089449 0.036783 0.035815 40(2) 1685.257 1653.787 0.089330 0.036783 0.035770 41(2) 1564.394 1537.928 0.089598 0.036702 0.035796 42(2) 1437.014 1406.341 0.089794 0.036702 0.035775 43(2) 1423.607 1401.627 0.089599 0.036708 0.035749 44(2) 1396.595 1369.468 0.089163 0.036761 0.035750 45(2) 1304.784 1285.360 0.089486 0.036728 0.035754 46(2) 1182.179 1165.639 0.089572 0.036708 0.035731 47(2) 989.727 985.920 0.089663 0.036798 0.035850 48(2) 881.108 870.678 0.089294 0.036876 0.035832 49(2) 630.954 623.426 0.090187 0.036709 0.035822 50(2) 553.097 537.459 0.089228 0.036851 0.035785 51(2) 514.073 499.624 0.089695 0.036795 0.035825 52(2) 508.756 499.758 0.090175 0.036698 0.035790 53(2) 410.072 408.874 0.089596 0.036819 0.035847 54(2) 337.532 347.016 0.089617 0.036779 0.035833 55(2) 230.847 231.192 0.089957 0.036822 0.035882 56(2) 149.894 151.188 0.090024 0.036838 0.035841 57(2) 108.785 99.382 0.089247 0.036876 0.035842 Combination Bands ----------------- Mode(n) Mode(n) E(harm) E(anharm) Aa(x) Ba(y) Ca(z) 2(1) 1(1) 6173.637 5901.224 0.089472 0.036832 0.035842 3(1) 1(1) 6170.518 5897.204 0.089511 0.036819 0.035843 3(1) 2(1) 6166.765 5887.176 0.089628 0.036786 0.035821 4(1) 1(1) 6164.420 5868.081 0.089501 0.036835 0.035852 4(1) 2(1) 6160.667 5887.863 0.089618 0.036803 0.035830 4(1) 3(1) 6157.548 5883.389 0.089658 0.036790 0.035832 5(1) 1(1) 6146.829 5875.549 0.089503 0.036835 0.035851 5(1) 2(1) 6143.077 5861.666 0.089620 0.036802 0.035829 5(1) 3(1) 6139.957 5853.462 0.089659 0.036789 0.035830 5(1) 4(1) 6133.860 5861.808 0.089650 0.036806 0.035839 6(1) 1(1) 6141.941 5879.165 0.089500 0.036833 0.035845 6(1) 2(1) 6138.188 5869.757 0.089617 0.036800 0.035823 6(1) 3(1) 6135.069 5862.067 0.089656 0.036787 0.035824 6(1) 4(1) 6128.972 5865.429 0.089646 0.036804 0.035833 6(1) 5(1) 6111.381 5776.781 0.089648 0.036803 0.035831 7(1) 1(1) 6127.569 5840.816 0.089475 0.036799 0.035835 7(1) 2(1) 6123.816 5845.428 0.089592 0.036766 0.035813 7(1) 3(1) 6120.697 5841.147 0.089631 0.036753 0.035814 7(1) 4(1) 6114.599 5832.095 0.089621 0.036770 0.035823 7(1) 5(1) 6097.009 5819.074 0.089623 0.036769 0.035821 7(1) 6(1) 6092.121 5822.658 0.089619 0.036767 0.035815 8(1) 1(1) 6116.792 5860.848 0.089476 0.036833 0.035840 8(1) 2(1) 6113.039 5852.998 0.089592 0.036800 0.035818 8(1) 3(1) 6109.920 5789.267 0.089632 0.036787 0.035819 8(1) 4(1) 6103.823 5847.021 0.089622 0.036804 0.035828 8(1) 5(1) 6086.232 5818.890 0.089624 0.036803 0.035827 8(1) 6(1) 6081.344 5817.595 0.089620 0.036802 0.035821 8(1) 7(1) 6066.972 5804.433 0.089595 0.036767 0.035811 9(1) 1(1) 6111.226 5781.471 0.089466 0.036842 0.035854 9(1) 2(1) 6107.473 5829.962 0.089583 0.036810 0.035832 9(1) 3(1) 6104.354 5825.530 0.089622 0.036797 0.035833 9(1) 4(1) 6098.257 5739.788 0.089612 0.036814 0.035842 9(1) 5(1) 6080.666 5803.805 0.089614 0.036813 0.035841 9(1) 6(1) 6075.778 5807.403 0.089610 0.036811 0.035835 9(1) 7(1) 6061.406 5776.287 0.089585 0.036777 0.035824 9(1) 8(1) 6050.629 5789.056 0.089586 0.036811 0.035830 10(1) 1(1) 6107.069 5849.880 0.089541 0.036831 0.035833 10(1) 2(1) 6103.316 5808.799 0.089658 0.036798 0.035811 10(1) 3(1) 6100.197 5837.929 0.089698 0.036785 0.035812 10(1) 4(1) 6094.099 5836.176 0.089688 0.036802 0.035821 10(1) 5(1) 6076.509 5800.717 0.089689 0.036801 0.035820 10(1) 6(1) 6071.621 5801.094 0.089686 0.036799 0.035814 10(1) 7(1) 6057.248 5792.769 0.089661 0.036765 0.035804 10(1) 8(1) 6046.471 5801.499 0.089662 0.036799 0.035809 10(1) 9(1) 6040.906 5778.105 0.089652 0.036809 0.035823 11(1) 1(1) 6102.462 5839.144 0.089523 0.036835 0.035848 11(1) 2(1) 6098.709 5825.669 0.089640 0.036803 0.035826 11(1) 3(1) 6095.590 5826.502 0.089679 0.036790 0.035828 11(1) 4(1) 6089.492 5825.391 0.089669 0.036807 0.035837 11(1) 5(1) 6071.902 5762.687 0.089671 0.036806 0.035835 11(1) 6(1) 6067.013 5780.455 0.089667 0.036804 0.035829 11(1) 7(1) 6052.641 5782.418 0.089642 0.036770 0.035819 11(1) 8(1) 6041.864 5788.860 0.089643 0.036804 0.035824 11(1) 9(1) 6036.299 5767.381 0.089633 0.036814 0.035838 11(1) 10(1) 6032.141 5740.289 0.089709 0.036802 0.035817 12(1) 1(1) 6095.411 5833.616 0.089421 0.036833 0.035850 12(1) 2(1) 6091.659 5829.259 0.089538 0.036800 0.035828 12(1) 3(1) 6088.540 5822.972 0.089578 0.036787 0.035829 12(1) 4(1) 6082.442 5821.522 0.089568 0.036804 0.035838 12(1) 5(1) 6064.851 5787.268 0.089569 0.036803 0.035836 12(1) 6(1) 6059.963 5801.971 0.089566 0.036802 0.035830 12(1) 7(1) 6045.591 5721.441 0.089541 0.036767 0.035820 12(1) 8(1) 6034.814 5786.896 0.089542 0.036802 0.035826 12(1) 9(1) 6029.248 5764.595 0.089532 0.036811 0.035839 12(1) 10(1) 6025.091 5776.662 0.089608 0.036799 0.035819 12(1) 11(1) 6020.484 5749.204 0.089589 0.036804 0.035834 13(1) 1(1) 6094.685 5832.261 0.089421 0.036838 0.035852 13(1) 2(1) 6090.932 5827.002 0.089538 0.036805 0.035830 13(1) 3(1) 6087.813 5820.853 0.089577 0.036792 0.035831 13(1) 4(1) 6081.715 5820.211 0.089568 0.036809 0.035840 13(1) 5(1) 6064.125 5781.864 0.089569 0.036808 0.035839 13(1) 6(1) 6059.236 5799.379 0.089566 0.036806 0.035833 13(1) 7(1) 6044.864 5731.616 0.089541 0.036772 0.035822 13(1) 8(1) 6034.087 5784.397 0.089542 0.036807 0.035828 13(1) 9(1) 6028.522 5762.907 0.089532 0.036816 0.035842 13(1) 10(1) 6024.364 5772.032 0.089608 0.036804 0.035821 13(1) 11(1) 6019.757 5741.376 0.089589 0.036809 0.035836 13(1) 12(1) 6012.707 5698.580 0.089488 0.036806 0.035837 14(1) 1(1) 4597.861 4416.134 0.089530 0.036831 0.035859 14(1) 2(1) 4594.108 4415.645 0.089647 0.036798 0.035837 14(1) 3(1) 4590.989 4411.110 0.089686 0.036785 0.035838 14(1) 4(1) 4584.892 4399.675 0.089676 0.036802 0.035847 14(1) 5(1) 4567.301 4389.225 0.089678 0.036802 0.035845 14(1) 6(1) 4562.413 4392.874 0.089674 0.036800 0.035839 14(1) 7(1) 4548.041 4367.967 0.089649 0.036766 0.035829 14(1) 8(1) 4537.264 4374.626 0.089650 0.036800 0.035834 14(1) 9(1) 4531.698 4334.457 0.089640 0.036809 0.035848 14(1) 10(1) 4527.541 4364.137 0.089716 0.036797 0.035828 14(1) 11(1) 4522.933 4354.032 0.089697 0.036802 0.035843 14(1) 12(1) 4515.883 4350.394 0.089596 0.036800 0.035844 14(1) 13(1) 4515.157 4348.108 0.089596 0.036805 0.035846 15(1) 1(1) 4594.223 4421.306 0.089522 0.036846 0.035853 15(1) 2(1) 4590.470 4413.997 0.089639 0.036813 0.035831 15(1) 3(1) 4587.351 4409.258 0.089678 0.036800 0.035832 15(1) 4(1) 4581.253 4407.847 0.089669 0.036817 0.035842 15(1) 5(1) 4563.663 4380.462 0.089670 0.036816 0.035840 15(1) 6(1) 4558.774 4391.371 0.089667 0.036814 0.035834 15(1) 7(1) 4544.402 4365.325 0.089642 0.036780 0.035824 15(1) 8(1) 4533.625 4374.819 0.089643 0.036814 0.035829 15(1) 9(1) 4528.059 4350.710 0.089633 0.036824 0.035843 15(1) 10(1) 4523.902 4360.608 0.089709 0.036812 0.035822 15(1) 11(1) 4519.295 4340.659 0.089690 0.036817 0.035838 15(1) 12(1) 4512.245 4344.702 0.089588 0.036814 0.035839 15(1) 13(1) 4511.518 4341.497 0.089588 0.036819 0.035841 15(1) 14(1) 3014.694 2934.191 0.089697 0.036813 0.035848 16(1) 1(1) 4593.040 4409.156 0.089530 0.036850 0.035852 16(1) 2(1) 4589.287 4410.245 0.089647 0.036817 0.035830 16(1) 3(1) 4586.168 4405.673 0.089686 0.036804 0.035831 16(1) 4(1) 4580.070 4396.772 0.089676 0.036821 0.035840 16(1) 5(1) 4562.479 4383.563 0.089678 0.036820 0.035838 16(1) 6(1) 4557.591 4387.460 0.089675 0.036818 0.035833 16(1) 7(1) 4543.219 4360.025 0.089650 0.036784 0.035822 16(1) 8(1) 4532.442 4369.290 0.089650 0.036819 0.035828 16(1) 9(1) 4526.876 4328.396 0.089640 0.036828 0.035842 16(1) 10(1) 4522.719 4359.382 0.089716 0.036816 0.035821 16(1) 11(1) 4518.112 4348.601 0.089698 0.036821 0.035836 16(1) 12(1) 4511.062 4343.966 0.089596 0.036819 0.035837 16(1) 13(1) 4510.335 4344.519 0.089596 0.036823 0.035840 16(1) 14(1) 3013.511 2922.959 0.089705 0.036817 0.035846 H 16(1) 15(1) 3009.873 2927.026 0.089697 0.036831 0.035841 17(1) 1(1) 4585.724 4413.921 0.089544 0.036844 0.035853 17(1) 2(1) 4581.971 4406.398 0.089661 0.036811 0.035831 17(1) 3(1) 4578.852 4401.638 0.089700 0.036798 0.035832 17(1) 4(1) 4572.754 4400.164 0.089691 0.036815 0.035842 17(1) 5(1) 4555.164 4372.349 0.089692 0.036814 0.035840 17(1) 6(1) 4550.275 4380.481 0.089689 0.036812 0.035834 17(1) 7(1) 4535.903 4357.441 0.089664 0.036778 0.035824 17(1) 8(1) 4525.126 4366.116 0.089665 0.036813 0.035829 17(1) 9(1) 4519.561 4342.236 0.089655 0.036822 0.035843 17(1) 10(1) 4515.403 4354.956 0.089730 0.036810 0.035822 17(1) 11(1) 4510.796 4334.643 0.089712 0.036815 0.035838 17(1) 12(1) 4503.746 4336.505 0.089610 0.036812 0.035839 17(1) 13(1) 4503.019 4332.927 0.089610 0.036817 0.035841 17(1) 14(1) 3006.195 2925.586 0.089719 0.036811 0.035848 L 17(1) 15(1) 3002.557 2980.259 0.089711 0.036825 0.035842 17(1) 16(1) 3001.374 2919.193 0.089719 0.036829 0.035841 18(1) 1(1) 4543.946 4376.218 0.089503 0.036846 0.035858 18(1) 2(1) 4540.193 4367.091 0.089620 0.036814 0.035836 18(1) 3(1) 4537.074 4359.433 0.089660 0.036801 0.035837 18(1) 4(1) 4530.977 4362.890 0.089650 0.036818 0.035846 18(1) 5(1) 4513.386 4343.150 0.089651 0.036817 0.035845 18(1) 6(1) 4508.498 4346.796 0.089648 0.036815 0.035839 18(1) 7(1) 4494.126 4311.325 0.089623 0.036781 0.035829 18(1) 8(1) 4483.349 4329.690 0.089624 0.036815 0.035834 18(1) 9(1) 4477.783 4305.009 0.089614 0.036825 0.035848 18(1) 10(1) 4473.626 4318.246 0.089690 0.036813 0.035827 18(1) 11(1) 4469.018 4306.836 0.089671 0.036818 0.035842 18(1) 12(1) 4461.968 4307.476 0.089570 0.036815 0.035844 18(1) 13(1) 4461.242 4304.982 0.089570 0.036820 0.035846 18(1) 14(1) 2964.418 2890.271 0.089678 0.036813 0.035853 18(1) 15(1) 2960.779 2888.463 0.089670 0.036828 0.035847 18(1) 16(1) 2959.596 2884.862 0.089678 0.036832 0.035846 18(1) 17(1) 2952.281 2881.465 0.089692 0.036826 0.035847 19(1) 1(1) 4541.540 4373.976 0.089503 0.036843 0.035859 19(1) 2(1) 4537.787 4364.589 0.089620 0.036811 0.035837 19(1) 3(1) 4534.668 4351.786 0.089659 0.036797 0.035838 19(1) 4(1) 4528.570 4360.352 0.089649 0.036814 0.035847 19(1) 5(1) 4510.979 4339.992 0.089651 0.036814 0.035845 19(1) 6(1) 4506.091 4343.787 0.089647 0.036812 0.035839 19(1) 7(1) 4491.719 4314.363 0.089622 0.036778 0.035829 19(1) 8(1) 4480.942 4327.532 0.089623 0.036812 0.035835 19(1) 9(1) 4475.376 4302.406 0.089613 0.036821 0.035848 19(1) 10(1) 4471.219 4315.504 0.089689 0.036809 0.035828 19(1) 11(1) 4466.612 4304.143 0.089670 0.036814 0.035843 19(1) 12(1) 4459.562 4302.879 0.089569 0.036812 0.035844 19(1) 13(1) 4458.835 4300.722 0.089569 0.036817 0.035846 19(1) 14(1) 2962.011 2887.811 0.089677 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2882.733 0.089678 0.036812 0.035853 20(1) 15(1) 2955.307 2880.359 0.089670 0.036827 0.035847 20(1) 16(1) 2954.124 2877.385 0.089678 0.036831 0.035846 20(1) 17(1) 2946.809 2873.582 0.089692 0.036825 0.035847 20(1) 18(1) 2905.031 2825.648 0.089651 0.036827 0.035852 20(1) 19(1) 2902.624 2827.666 0.089651 0.036824 0.035853 21(1) 1(1) 4506.112 4334.953 0.089453 0.036808 0.035826 21(1) 2(1) 4502.359 4333.561 0.089570 0.036776 0.035804 21(1) 3(1) 4499.240 4328.988 0.089610 0.036762 0.035805 21(1) 4(1) 4493.142 4321.842 0.089600 0.036779 0.035814 21(1) 5(1) 4475.552 4307.168 0.089601 0.036779 0.035812 21(1) 6(1) 4470.663 4310.759 0.089598 0.036777 0.035806 21(1) 7(1) 4456.291 4284.174 0.089573 0.036743 0.035796 21(1) 8(1) 4445.514 4292.456 0.089574 0.036777 0.035802 21(1) 9(1) 4439.949 4249.196 0.089564 0.036786 0.035815 21(1) 10(1) 4435.791 4281.603 0.089640 0.036774 0.035795 21(1) 11(1) 4431.184 4270.760 0.089621 0.036779 0.035810 21(1) 12(1) 4424.134 4268.554 0.089520 0.036777 0.035811 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0.036790 0.035816 22(1) 11(1) 4364.684 4206.245 0.089638 0.036795 0.035832 22(1) 12(1) 4357.634 4204.067 0.089537 0.036792 0.035833 22(1) 13(1) 4356.907 4202.733 0.089537 0.036797 0.035835 22(1) 14(1) 2860.084 2787.330 0.089645 0.036791 0.035842 22(1) 15(1) 2856.445 2784.356 0.089638 0.036805 0.035836 22(1) 16(1) 2855.262 2781.879 0.089646 0.036809 0.035835 22(1) 17(1) 2847.946 2776.912 0.089660 0.036803 0.035836 22(1) 18(1) 2806.169 2740.950 0.089619 0.036806 0.035841 22(1) 19(1) 2803.762 2737.951 0.089618 0.036803 0.035842 22(1) 20(1) 2800.697 2733.162 0.089619 0.036805 0.035841 22(1) 21(1) 2768.334 2705.198 0.089569 0.036768 0.035809 23(1) 1(1) 4433.811 4269.765 0.089475 0.036814 0.035848 23(1) 2(1) 4430.058 4261.785 0.089592 0.036781 0.035826 23(1) 3(1) 4426.939 4257.320 0.089631 0.036768 0.035827 23(1) 4(1) 4420.841 4256.006 0.089621 0.036785 0.035836 23(1) 5(1) 4403.251 4233.199 0.089623 0.036784 0.035835 23(1) 6(1) 4398.362 4237.641 0.089620 0.036783 0.035829 23(1) 7(1) 4383.990 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0.036808 0.035840 24(1) 21(1) 2704.961 2643.304 0.089571 0.036772 0.035807 24(1) 22(1) 2638.461 2571.771 0.089588 0.036787 0.035829 24(1) 23(1) 2632.660 2567.345 0.089592 0.036777 0.035830 25(1) 1(1) 4372.406 4207.215 0.089513 0.036827 0.035840 25(1) 2(1) 4368.654 4199.077 0.089630 0.036794 0.035818 25(1) 3(1) 4365.535 4194.541 0.089669 0.036781 0.035819 25(1) 4(1) 4359.437 4193.442 0.089659 0.036798 0.035829 25(1) 5(1) 4341.846 4172.262 0.089661 0.036797 0.035827 25(1) 6(1) 4336.958 4175.213 0.089657 0.036795 0.035821 25(1) 7(1) 4322.586 4150.706 0.089632 0.036761 0.035811 25(1) 8(1) 4311.809 4159.134 0.089633 0.036795 0.035816 25(1) 9(1) 4306.243 4135.449 0.089623 0.036805 0.035830 25(1) 10(1) 4302.086 4148.434 0.089699 0.036793 0.035809 25(1) 11(1) 4297.479 4136.685 0.089680 0.036798 0.035825 25(1) 12(1) 4290.428 4134.613 0.089579 0.036795 0.035826 25(1) 13(1) 4289.702 4132.649 0.089579 0.036800 0.035828 25(1) 14(1) 2792.878 2720.857 0.089687 0.036793 0.035835 25(1) 15(1) 2789.240 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0.036809 0.035829 30(1) 9(1) 4127.040 3966.343 0.089602 0.036818 0.035842 30(1) 10(1) 4122.883 3979.110 0.089678 0.036806 0.035822 30(1) 11(1) 4118.276 3967.965 0.089659 0.036811 0.035837 30(1) 12(1) 4111.225 3966.076 0.089558 0.036809 0.035838 30(1) 13(1) 4110.499 3964.216 0.089558 0.036814 0.035840 30(1) 14(1) 2613.675 2551.770 0.089666 0.036807 0.035847 30(1) 15(1) 2610.037 2549.319 0.089659 0.036822 0.035842 30(1) 16(1) 2608.854 2546.351 0.089666 0.036826 0.035840 30(1) 17(1) 2601.538 2541.796 0.089681 0.036820 0.035842 30(1) 18(1) 2559.760 2504.979 0.089640 0.036822 0.035847 30(1) 19(1) 2557.354 2501.853 0.089639 0.036819 0.035847 30(1) 20(1) 2554.288 2497.067 0.089640 0.036821 0.035847 30(1) 21(1) 2521.926 2469.669 0.089590 0.036784 0.035814 30(1) 22(1) 2455.426 2400.683 0.089607 0.036800 0.035836 30(1) 23(1) 2449.625 2394.790 0.089611 0.036790 0.035837 30(1) 24(1) 2392.052 2337.829 0.089609 0.036804 0.035834 30(1) 25(1) 2388.220 2331.297 0.089649 0.036802 0.035829 30(1) 26(1) 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0.035856 31(1) 15(1) 2558.667 2502.725 0.089681 0.036819 0.035851 31(1) 16(1) 2557.484 2498.759 0.089689 0.036823 0.035849 31(1) 17(1) 2550.168 2495.919 0.089703 0.036817 0.035851 31(1) 18(1) 2508.390 2457.695 0.089662 0.036820 0.035855 31(1) 19(1) 2505.984 2454.817 0.089662 0.036817 0.035856 31(1) 20(1) 2502.918 2449.948 0.089662 0.036818 0.035855 31(1) 21(1) 2470.556 2421.987 0.089612 0.036782 0.035823 31(1) 22(1) 2404.056 2352.077 0.089630 0.036797 0.035845 31(1) 23(1) 2398.255 2349.729 0.089634 0.036787 0.035845 31(1) 24(1) 2340.682 2290.379 0.089631 0.036801 0.035843 31(1) 25(1) 2336.850 2286.307 0.089672 0.036800 0.035838 31(1) 26(1) 2329.202 2278.685 0.089644 0.036805 0.035846 31(1) 27(1) 2318.124 2269.559 0.089671 0.036823 0.035850 31(1) 28(1) 2278.610 2232.836 0.089604 0.036817 0.035850 31(1) 29(1) 2235.761 2188.269 0.089617 0.036786 0.035831 31(1) 30(1) 2157.647 2117.970 0.089650 0.036814 0.035850 32(1) 1(1) 4115.022 3952.731 0.089503 0.036838 0.035839 32(1) 2(1) 4111.269 3946.337 0.089620 0.036805 0.035817 32(1) 3(1) 4108.150 3941.862 0.089659 0.036792 0.035819 32(1) 4(1) 4102.053 3940.052 0.089649 0.036809 0.035828 32(1) 5(1) 4084.462 3920.088 0.089651 0.036809 0.035826 32(1) 6(1) 4079.574 3923.603 0.089647 0.036807 0.035820 32(1) 7(1) 4065.202 3898.085 0.089622 0.036773 0.035810 32(1) 8(1) 4054.425 3905.288 0.089623 0.036807 0.035815 32(1) 9(1) 4048.859 3881.216 0.089613 0.036816 0.035829 32(1) 10(1) 4044.702 3894.612 0.089689 0.036804 0.035809 32(1) 11(1) 4040.094 3883.618 0.089670 0.036809 0.035824 32(1) 12(1) 4033.044 3882.362 0.089569 0.036807 0.035825 32(1) 13(1) 4032.318 3880.336 0.089569 0.036812 0.035827 32(1) 14(1) 2535.494 2464.159 0.089677 0.036805 0.035834 32(1) 15(1) 2531.855 2465.988 0.089670 0.036819 0.035829 32(1) 16(1) 2530.672 2459.496 0.089678 0.036824 0.035827 32(1) 17(1) 2523.357 2458.258 0.089692 0.036818 0.035829 32(1) 18(1) 2481.579 2420.494 0.089651 0.036820 0.035833 32(1) 19(1) 2479.172 2418.343 0.089650 0.036817 0.035834 32(1) 20(1) 2476.107 2413.181 0.089651 0.036819 0.035833 32(1) 21(1) 2443.745 2381.318 0.089601 0.036782 0.035801 32(1) 22(1) 2377.245 2317.447 0.089618 0.036798 0.035823 32(1) 23(1) 2371.444 2313.355 0.089623 0.036788 0.035824 32(1) 24(1) 2313.871 2255.483 0.089620 0.036801 0.035821 32(1) 25(1) 2310.039 2251.179 0.089661 0.036800 0.035816 32(1) 26(1) 2302.391 2238.534 0.089633 0.036806 0.035824 32(1) 27(1) 2291.313 2229.556 0.089660 0.036824 0.035828 32(1) 28(1) 2251.799 2197.467 0.089593 0.036818 0.035828 32(1) 29(1) 2208.950 2153.396 0.089606 0.036787 0.035809 32(1) 30(1) 2130.836 2082.270 0.089639 0.036814 0.035828 32(1) 31(1) 2079.466 2034.411 0.089662 0.036811 0.035837 33(1) 1(1) 4111.801 3949.965 0.089448 0.036826 0.035846 33(1) 2(1) 4108.048 3942.840 0.089565 0.036793 0.035825 33(1) 3(1) 4104.929 3938.276 0.089605 0.036780 0.035826 33(1) 4(1) 4098.832 3936.557 0.089595 0.036797 0.035835 33(1) 5(1) 4081.241 3916.840 0.089596 0.036796 0.035833 33(1) 6(1) 4076.353 3920.119 0.089593 0.036794 0.035827 33(1) 7(1) 4061.981 3893.963 0.089568 0.036760 0.035817 33(1) 8(1) 4051.204 3902.124 0.089569 0.036794 0.035822 33(1) 9(1) 4045.638 3878.300 0.089559 0.036804 0.035836 33(1) 10(1) 4041.481 3891.196 0.089635 0.036792 0.035816 33(1) 11(1) 4036.873 3880.526 0.089616 0.036797 0.035831 33(1) 12(1) 4029.823 3878.537 0.089515 0.036794 0.035832 33(1) 13(1) 4029.096 3876.684 0.089515 0.036799 0.035834 33(1) 14(1) 2532.273 2463.017 0.089623 0.036792 0.035841 33(1) 15(1) 2528.634 2462.155 0.089615 0.036807 0.035836 33(1) 16(1) 2527.451 2457.813 0.089623 0.036811 0.035834 33(1) 17(1) 2520.135 2454.347 0.089637 0.036805 0.035836 33(1) 18(1) 2478.358 2417.359 0.089597 0.036808 0.035841 33(1) 19(1) 2475.951 2414.596 0.089596 0.036804 0.035841 33(1) 20(1) 2472.886 2409.741 0.089596 0.036806 0.035841 33(1) 21(1) 2440.523 2380.644 0.089547 0.036770 0.035808 33(1) 22(1) 2374.024 2311.740 0.089564 0.036785 0.035830 33(1) 23(1) 2368.222 2307.206 0.089568 0.036775 0.035831 33(1) 24(1) 2310.650 2250.669 0.089565 0.036789 0.035828 33(1) 25(1) 2306.818 2245.516 0.089606 0.036788 0.035823 33(1) 26(1) 2299.170 2237.457 0.089579 0.036793 0.035832 33(1) 27(1) 2288.092 2228.261 0.089605 0.036811 0.035835 33(1) 28(1) 2248.578 2192.615 0.089539 0.036805 0.035836 33(1) 29(1) 2205.729 2148.275 0.089551 0.036774 0.035816 33(1) 30(1) 2127.615 2077.336 0.089585 0.036801 0.035835 33(1) 31(1) 2076.245 2029.925 0.089607 0.036799 0.035844 33(1) 32(1) 2049.434 1990.228 0.089596 0.036799 0.035822 34(1) 1(1) 4069.286 3919.627 0.089407 0.036858 0.035852 34(1) 2(1) 4065.533 3913.633 0.089524 0.036826 0.035830 34(1) 3(1) 4062.414 3909.063 0.089564 0.036812 0.035831 34(1) 4(1) 4056.316 3906.501 0.089554 0.036829 0.035841 34(1) 5(1) 4038.726 3887.265 0.089555 0.036829 0.035839 34(1) 6(1) 4033.837 3890.831 0.089552 0.036827 0.035833 34(1) 7(1) 4019.465 3861.314 0.089527 0.036793 0.035823 34(1) 8(1) 4008.688 3872.513 0.089528 0.036827 0.035828 34(1) 9(1) 4003.123 3848.285 0.089518 0.036836 0.035842 34(1) 10(1) 3998.965 3861.573 0.089594 0.036824 0.035821 34(1) 11(1) 3994.358 3850.803 0.089575 0.036829 0.035837 34(1) 12(1) 3987.308 3847.416 0.089474 0.036827 0.035838 34(1) 13(1) 3986.581 3845.847 0.089474 0.036832 0.035840 34(1) 14(1) 2489.757 2432.265 0.089582 0.036825 0.035847 34(1) 15(1) 2486.119 2433.312 0.089574 0.036840 0.035841 34(1) 16(1) 2484.936 2427.178 0.089582 0.036844 0.035840 34(1) 17(1) 2477.620 2425.584 0.089596 0.036838 0.035841 34(1) 18(1) 2435.843 2387.765 0.089556 0.036840 0.035846 34(1) 19(1) 2433.436 2385.640 0.089555 0.036837 0.035847 34(1) 20(1) 2430.371 2380.467 0.089555 0.036839 0.035846 34(1) 21(1) 2398.008 2350.063 0.089506 0.036802 0.035814 34(1) 22(1) 2331.508 2285.268 0.089523 0.036818 0.035835 34(1) 23(1) 2325.707 2281.445 0.089527 0.036808 0.035836 34(1) 24(1) 2268.135 2223.316 0.089524 0.036822 0.035834 34(1) 25(1) 2264.303 2218.753 0.089565 0.036820 0.035828 34(1) 26(1) 2256.655 2203.775 0.089538 0.036826 0.035837 34(1) 27(1) 2245.577 2197.097 0.089564 0.036844 0.035841 34(1) 28(1) 2206.063 2165.054 0.089498 0.036838 0.035841 34(1) 29(1) 2163.213 2121.052 0.089510 0.036807 0.035822 34(1) 30(1) 2085.100 2049.770 0.089544 0.036834 0.035841 34(1) 31(1) 2033.730 2002.166 0.089566 0.036832 0.035850 34(1) 32(1) 2006.919 1963.064 0.089555 0.036832 0.035828 34(1) 33(1) 2003.697 1961.151 0.089501 0.036820 0.035835 35(1) 1(1) 4061.969 3911.576 0.089570 0.036820 0.035842 35(1) 2(1) 4058.216 3904.489 0.089687 0.036788 0.035821 35(1) 3(1) 4055.097 3899.921 0.089726 0.036774 0.035822 35(1) 4(1) 4048.999 3896.502 0.089716 0.036791 0.035831 35(1) 5(1) 4031.408 3878.080 0.089718 0.036791 0.035829 35(1) 6(1) 4026.520 3881.666 0.089715 0.036789 0.035823 35(1) 7(1) 4012.148 3853.378 0.089689 0.036755 0.035813 35(1) 8(1) 4001.371 3863.339 0.089690 0.036789 0.035818 35(1) 9(1) 3995.805 3838.996 0.089680 0.036798 0.035832 35(1) 10(1) 3991.648 3852.579 0.089756 0.036786 0.035812 35(1) 11(1) 3987.041 3841.653 0.089738 0.036791 0.035827 35(1) 12(1) 3979.990 3837.611 0.089636 0.036789 0.035828 35(1) 13(1) 3979.264 3836.029 0.089636 0.036794 0.035830 35(1) 14(1) 2482.440 2423.144 0.089745 0.036787 0.035837 35(1) 15(1) 2478.802 2424.171 0.089737 0.036802 0.035832 35(1) 16(1) 2477.619 2417.691 0.089745 0.036806 0.035830 35(1) 17(1) 2470.303 2416.402 0.089759 0.036800 0.035832 35(1) 18(1) 2428.525 2378.785 0.089718 0.036802 0.035836 35(1) 19(1) 2426.119 2376.404 0.089718 0.036799 0.035837 35(1) 20(1) 2423.053 2371.330 0.089718 0.036801 0.035836 35(1) 21(1) 2390.691 2340.733 0.089668 0.036764 0.035804 35(1) 22(1) 2324.191 2276.001 0.089686 0.036780 0.035826 35(1) 23(1) 2318.390 2272.209 0.089690 0.036770 0.035827 35(1) 24(1) 2260.818 2214.065 0.089687 0.036784 0.035824 35(1) 25(1) 2256.985 2209.355 0.089728 0.036782 0.035819 35(1) 26(1) 2249.337 2196.335 0.089700 0.036788 0.035827 35(1) 27(1) 2238.259 2186.850 0.089727 0.036806 0.035831 35(1) 28(1) 2198.745 2155.893 0.089660 0.036800 0.035831 35(1) 29(1) 2155.896 2111.856 0.089673 0.036769 0.035812 35(1) 30(1) 2077.782 2040.554 0.089706 0.036796 0.035831 35(1) 31(1) 2026.412 1993.131 0.089729 0.036794 0.035840 35(1) 32(1) 1999.601 1953.219 0.089718 0.036794 0.035818 35(1) 33(1) 1996.380 1951.751 0.089663 0.036781 0.035825 35(1) 34(1) 1953.865 1921.502 0.089622 0.036814 0.035831 36(1) 1(1) 4042.597 3891.451 0.089489 0.036824 0.035832 36(1) 2(1) 4038.844 3882.943 0.089606 0.036791 0.035810 36(1) 3(1) 4035.725 3878.472 0.089646 0.036778 0.035811 36(1) 4(1) 4029.627 3877.702 0.089636 0.036795 0.035820 36(1) 5(1) 4012.037 3856.922 0.089637 0.036794 0.035818 36(1) 6(1) 4007.148 3860.005 0.089634 0.036792 0.035812 36(1) 7(1) 3992.776 3834.984 0.089609 0.036758 0.035802 36(1) 8(1) 3981.999 3842.376 0.089610 0.036792 0.035808 36(1) 9(1) 3976.434 3819.721 0.089600 0.036802 0.035821 36(1) 10(1) 3972.276 3831.441 0.089676 0.036790 0.035801 36(1) 11(1) 3967.669 3821.161 0.089657 0.036795 0.035816 36(1) 12(1) 3960.619 3819.367 0.089556 0.036792 0.035817 36(1) 13(1) 3959.892 3817.507 0.089556 0.036797 0.035819 36(1) 14(1) 2463.068 2405.165 0.089664 0.036790 0.035826 36(1) 15(1) 2459.430 2402.888 0.089656 0.036805 0.035821 36(1) 16(1) 2458.247 2399.737 0.089664 0.036809 0.035819 36(1) 17(1) 2450.931 2394.765 0.089678 0.036803 0.035821 36(1) 18(1) 2409.154 2358.976 0.089638 0.036806 0.035826 36(1) 19(1) 2406.747 2356.113 0.089637 0.036802 0.035826 36(1) 20(1) 2403.682 2351.395 0.089637 0.036804 0.035826 36(1) 21(1) 2371.319 2323.074 0.089588 0.036768 0.035793 36(1) 22(1) 2304.819 2254.856 0.089605 0.036783 0.035815 36(1) 23(1) 2299.018 2250.691 0.089609 0.036773 0.035816 36(1) 24(1) 2241.446 2192.083 0.089606 0.036787 0.035813 36(1) 25(1) 2237.614 2187.932 0.089647 0.036786 0.035808 36(1) 26(1) 2229.966 2179.751 0.089620 0.036791 0.035817 36(1) 27(1) 2218.888 2170.468 0.089646 0.036809 0.035820 36(1) 28(1) 2179.374 2134.255 0.089580 0.036803 0.035821 36(1) 29(1) 2136.524 2088.983 0.089592 0.036772 0.035801 36(1) 30(1) 2058.411 2019.680 0.089626 0.036799 0.035820 36(1) 31(1) 2007.041 1972.333 0.089648 0.036797 0.035829 36(1) 32(1) 1980.230 1935.040 0.089637 0.036797 0.035807 36(1) 33(1) 1977.008 1928.804 0.089583 0.036785 0.035814 36(1) 34(1) 1934.493 1903.220 0.089542 0.036818 0.035820 36(1) 35(1) 1927.176 1894.012 0.089704 0.036780 0.035810 37(1) 1(1) 4019.617 3870.846 0.089464 0.036827 0.035860 37(1) 2(1) 4015.865 3862.608 0.089581 0.036795 0.035838 37(1) 3(1) 4012.746 3858.245 0.089620 0.036781 0.035839 37(1) 4(1) 4006.648 3857.042 0.089610 0.036798 0.035848 37(1) 5(1) 3989.057 3836.357 0.089612 0.036798 0.035847 37(1) 6(1) 3984.169 3840.237 0.089608 0.036796 0.035841 37(1) 7(1) 3969.797 3814.389 0.089583 0.036762 0.035831 37(1) 8(1) 3959.020 3820.160 0.089584 0.036796 0.035836 37(1) 9(1) 3953.454 3799.066 0.089574 0.036805 0.035850 37(1) 10(1) 3949.297 3809.896 0.089650 0.036793 0.035829 37(1) 11(1) 3944.690 3799.214 0.089631 0.036798 0.035845 37(1) 12(1) 3937.639 3797.988 0.089530 0.036796 0.035846 37(1) 13(1) 3936.913 3795.889 0.089530 0.036801 0.035848 37(1) 14(1) 2440.089 2384.486 0.089638 0.036794 0.035855 37(1) 15(1) 2436.451 2379.636 0.089631 0.036809 0.035849 37(1) 16(1) 2435.267 2378.933 0.089639 0.036813 0.035848 37(1) 17(1) 2427.952 2372.566 0.089653 0.036807 0.035849 37(1) 18(1) 2386.174 2338.120 0.089612 0.036809 0.035854 37(1) 19(1) 2383.768 2334.825 0.089611 0.036806 0.035855 37(1) 20(1) 2380.702 2330.324 0.089612 0.036808 0.035854 37(1) 21(1) 2348.340 2302.426 0.089562 0.036771 0.035822 37(1) 22(1) 2281.840 2235.029 0.089579 0.036787 0.035843 37(1) 23(1) 2276.039 2231.286 0.089584 0.036777 0.035844 37(1) 24(1) 2218.466 2171.392 0.089581 0.036791 0.035842 37(1) 25(1) 2214.634 2167.357 0.089622 0.036789 0.035836 37(1) 26(1) 2206.986 2159.125 0.089594 0.036795 0.035845 37(1) 27(1) 2195.908 2149.939 0.089621 0.036813 0.035849 37(1) 28(1) 2156.394 2112.781 0.089554 0.036807 0.035849 37(1) 29(1) 2113.545 2068.925 0.089567 0.036776 0.035830 37(1) 30(1) 2035.431 1999.976 0.089600 0.036803 0.035849 37(1) 31(1) 1984.061 1953.045 0.089623 0.036801 0.035857 37(1) 32(1) 1957.250 1915.201 0.089611 0.036801 0.035836 37(1) 33(1) 1954.029 1911.382 0.089557 0.036789 0.035843 37(1) 34(1) 1911.514 1882.657 0.089516 0.036821 0.035848 37(1) 35(1) 1904.196 1873.467 0.089679 0.036783 0.035839 37(1) 36(1) 1884.825 1853.545 0.089598 0.036787 0.035828 38(1) 1(1) 3952.020 3800.312 0.089602 0.036818 0.035833 38(1) 2(1) 3948.267 3793.094 0.089719 0.036785 0.035811 38(1) 3(1) 3945.148 3788.257 0.089759 0.036772 0.035812 38(1) 4(1) 3939.050 3786.521 0.089749 0.036789 0.035821 38(1) 5(1) 3921.459 3766.629 0.089750 0.036788 0.035820 38(1) 6(1) 3916.571 3769.772 0.089747 0.036787 0.035814 38(1) 7(1) 3902.199 3743.819 0.089722 0.036752 0.035804 38(1) 8(1) 3891.422 3751.468 0.089723 0.036787 0.035809 38(1) 9(1) 3885.856 3728.558 0.089713 0.036796 0.035823 38(1) 10(1) 3881.699 3740.873 0.089789 0.036784 0.035802 38(1) 11(1) 3877.092 3729.702 0.089770 0.036789 0.035817 38(1) 12(1) 3870.042 3727.841 0.089669 0.036787 0.035819 38(1) 13(1) 3869.315 3725.898 0.089669 0.036792 0.035821 38(1) 14(1) 2372.491 2313.920 0.089777 0.036785 0.035827 38(1) 15(1) 2368.853 2310.551 0.089770 0.036799 0.035822 38(1) 16(1) 2367.670 2308.332 0.089777 0.036804 0.035821 38(1) 17(1) 2360.354 2302.088 0.089792 0.036797 0.035822 38(1) 18(1) 2318.576 2268.406 0.089751 0.036800 0.035827 38(1) 19(1) 2316.170 2264.090 0.089750 0.036797 0.035828 38(1) 20(1) 2313.104 2259.724 0.089750 0.036799 0.035827 38(1) 21(1) 2280.742 2231.932 0.089701 0.036762 0.035795 38(1) 22(1) 2214.242 2163.593 0.089718 0.036778 0.035816 38(1) 23(1) 2208.441 2159.840 0.089722 0.036768 0.035817 38(1) 24(1) 2150.869 2101.665 0.089720 0.036781 0.035815 38(1) 25(1) 2147.036 2097.549 0.089760 0.036780 0.035809 38(1) 26(1) 2139.389 2088.643 0.089733 0.036786 0.035818 38(1) 27(1) 2128.310 2079.338 0.089759 0.036803 0.035822 38(1) 28(1) 2088.797 2042.617 0.089693 0.036798 0.035822 38(1) 29(1) 2045.947 1999.673 0.089705 0.036767 0.035803 38(1) 30(1) 1967.834 1928.599 0.089739 0.036794 0.035822 38(1) 31(1) 1916.464 1881.565 0.089761 0.036791 0.035830 38(1) 32(1) 1889.652 1844.337 0.089750 0.036792 0.035808 38(1) 33(1) 1886.431 1839.182 0.089696 0.036779 0.035815 38(1) 34(1) 1843.916 1812.166 0.089655 0.036812 0.035821 38(1) 35(1) 1836.599 1802.974 0.089817 0.036774 0.035811 38(1) 36(1) 1817.227 1780.782 0.089737 0.036777 0.035801 38(1) 37(1) 1794.247 1759.961 0.089711 0.036781 0.035829 39(1) 1(1) 3939.192 3787.172 0.089402 0.036824 0.035840 39(1) 2(1) 3935.439 3779.124 0.089519 0.036791 0.035818 39(1) 3(1) 3932.320 3775.152 0.089558 0.036778 0.035819 39(1) 4(1) 3926.222 3773.434 0.089548 0.036795 0.035828 39(1) 5(1) 3908.632 3753.980 0.089550 0.036794 0.035826 39(1) 6(1) 3903.743 3757.157 0.089547 0.036792 0.035820 39(1) 7(1) 3889.371 3730.715 0.089521 0.036758 0.035810 39(1) 8(1) 3878.594 3739.252 0.089522 0.036792 0.035816 39(1) 9(1) 3873.029 3715.442 0.089512 0.036802 0.035830 39(1) 10(1) 3868.871 3727.875 0.089588 0.036790 0.035809 39(1) 11(1) 3864.264 3717.524 0.089570 0.036795 0.035824 39(1) 12(1) 3857.214 3715.381 0.089468 0.036792 0.035825 39(1) 13(1) 3856.487 3713.593 0.089468 0.036797 0.035828 39(1) 14(1) 2359.664 2300.921 0.089577 0.036790 0.035834 39(1) 15(1) 2356.025 2298.621 0.089569 0.036805 0.035829 39(1) 16(1) 2354.842 2295.534 0.089577 0.036809 0.035827 39(1) 17(1) 2347.526 2290.537 0.089591 0.036803 0.035829 39(1) 18(1) 2305.749 2254.648 0.089550 0.036806 0.035834 39(1) 19(1) 2303.342 2251.749 0.089550 0.036803 0.035834 39(1) 20(1) 2300.277 2247.061 0.089550 0.036804 0.035834 39(1) 21(1) 2267.914 2218.794 0.089500 0.036768 0.035801 39(1) 22(1) 2201.414 2149.030 0.089518 0.036783 0.035823 39(1) 23(1) 2195.613 2145.305 0.089522 0.036773 0.035824 39(1) 24(1) 2138.041 2088.280 0.089519 0.036787 0.035821 39(1) 25(1) 2134.209 2083.141 0.089560 0.036786 0.035816 39(1) 26(1) 2126.561 2075.499 0.089532 0.036791 0.035825 39(1) 27(1) 2115.483 2066.283 0.089559 0.036809 0.035828 39(1) 28(1) 2075.969 2029.432 0.089492 0.036803 0.035829 39(1) 29(1) 2033.120 1985.605 0.089505 0.036772 0.035809 39(1) 30(1) 1955.006 1915.271 0.089538 0.036799 0.035828 39(1) 31(1) 1903.636 1867.780 0.089561 0.036797 0.035837 39(1) 32(1) 1876.825 1830.747 0.089550 0.036797 0.035815 39(1) 33(1) 1873.604 1824.443 0.089495 0.036785 0.035822 39(1) 34(1) 1831.088 1798.852 0.089454 0.036818 0.035828 39(1) 35(1) 1823.771 1789.697 0.089617 0.036780 0.035818 39(1) 36(1) 1804.399 1767.163 0.089536 0.036783 0.035807 39(1) 37(1) 1781.420 1747.659 0.089511 0.036787 0.035836 39(1) 38(1) 1713.822 1676.602 0.089649 0.036777 0.035809 40(1) 1(1) 3931.323 3782.514 0.089342 0.036824 0.035817 40(1) 2(1) 3927.571 3773.660 0.089459 0.036791 0.035795 40(1) 3(1) 3924.452 3768.585 0.089499 0.036778 0.035796 40(1) 4(1) 3918.354 3768.560 0.089489 0.036795 0.035805 40(1) 5(1) 3900.763 3748.754 0.089490 0.036794 0.035804 40(1) 6(1) 3895.875 3752.410 0.089487 0.036792 0.035798 40(1) 7(1) 3881.503 3726.181 0.089462 0.036758 0.035788 40(1) 8(1) 3870.726 3733.155 0.089463 0.036792 0.035793 40(1) 9(1) 3865.160 3710.653 0.089453 0.036802 0.035807 40(1) 10(1) 3861.003 3722.402 0.089529 0.036790 0.035786 40(1) 11(1) 3856.396 3712.336 0.089510 0.036795 0.035801 40(1) 12(1) 3849.345 3710.272 0.089409 0.036792 0.035803 40(1) 13(1) 3848.619 3708.358 0.089409 0.036797 0.035805 40(1) 14(1) 2351.795 2296.180 0.089517 0.036790 0.035812 40(1) 15(1) 2348.157 2295.001 0.089509 0.036805 0.035806 40(1) 16(1) 2346.974 2290.583 0.089517 0.036809 0.035805 40(1) 17(1) 2339.658 2287.046 0.089531 0.036803 0.035806 40(1) 18(1) 2297.880 2249.742 0.089491 0.036806 0.035811 40(1) 19(1) 2295.474 2246.226 0.089490 0.036802 0.035812 40(1) 20(1) 2292.408 2241.386 0.089490 0.036804 0.035811 40(1) 21(1) 2260.046 2214.019 0.089441 0.036767 0.035779 40(1) 22(1) 2193.546 2146.935 0.089458 0.036783 0.035800 40(1) 23(1) 2187.745 2142.519 0.089462 0.036773 0.035801 40(1) 24(1) 2130.173 2084.792 0.089459 0.036787 0.035799 40(1) 25(1) 2126.340 2079.961 0.089500 0.036786 0.035793 40(1) 26(1) 2118.692 2070.435 0.089473 0.036791 0.035802 40(1) 27(1) 2107.614 2061.451 0.089499 0.036809 0.035806 40(1) 28(1) 2068.100 2026.340 0.089433 0.036803 0.035806 40(1) 29(1) 2025.251 1982.827 0.089445 0.036772 0.035787 40(1) 30(1) 1947.137 1911.540 0.089479 0.036799 0.035806 40(1) 31(1) 1895.767 1864.024 0.089501 0.036797 0.035814 40(1) 32(1) 1868.956 1827.006 0.089490 0.036797 0.035792 40(1) 33(1) 1865.735 1822.892 0.089436 0.036785 0.035799 40(1) 34(1) 1823.220 1794.285 0.089395 0.036817 0.035805 40(1) 35(1) 1815.902 1785.070 0.089557 0.036779 0.035795 40(1) 36(1) 1796.531 1764.490 0.089477 0.036783 0.035785 40(1) 37(1) 1773.551 1744.279 0.089451 0.036786 0.035813 40(1) 38(1) 1705.954 1672.895 0.089590 0.036777 0.035786 40(1) 39(1) 1693.126 1660.037 0.089389 0.036783 0.035793 41(1) 1(1) 3870.892 3724.886 0.089477 0.036783 0.035830 41(1) 2(1) 3867.139 3715.045 0.089594 0.036750 0.035808 41(1) 3(1) 3864.020 3712.339 0.089633 0.036737 0.035809 41(1) 4(1) 3857.922 3711.044 0.089623 0.036754 0.035819 41(1) 5(1) 3840.331 3690.836 0.089625 0.036753 0.035817 41(1) 6(1) 3835.443 3694.495 0.089621 0.036752 0.035811 41(1) 7(1) 3821.071 3668.139 0.089596 0.036717 0.035801 41(1) 8(1) 3810.294 3675.781 0.089597 0.036752 0.035806 41(1) 9(1) 3804.728 3653.047 0.089587 0.036761 0.035820 41(1) 10(1) 3800.571 3665.324 0.089663 0.036749 0.035799 41(1) 11(1) 3795.964 3654.506 0.089644 0.036754 0.035815 41(1) 12(1) 3788.913 3652.371 0.089543 0.036752 0.035816 41(1) 13(1) 3788.187 3650.479 0.089543 0.036756 0.035818 41(1) 14(1) 2291.363 2238.529 0.089651 0.036750 0.035825 41(1) 15(1) 2287.725 2237.105 0.089644 0.036764 0.035819 41(1) 16(1) 2286.542 2232.995 0.089652 0.036769 0.035818 41(1) 17(1) 2279.226 2229.009 0.089666 0.036762 0.035819 41(1) 18(1) 2237.448 2191.447 0.089625 0.036765 0.035824 41(1) 19(1) 2235.042 2189.356 0.089624 0.036762 0.035825 41(1) 20(1) 2231.976 2183.589 0.089625 0.036764 0.035824 41(1) 21(1) 2199.614 2156.341 0.089575 0.036727 0.035792 41(1) 22(1) 2133.114 2088.919 0.089592 0.036742 0.035813 41(1) 23(1) 2127.313 2085.123 0.089597 0.036733 0.035814 41(1) 24(1) 2069.741 2027.484 0.089594 0.036746 0.035812 41(1) 25(1) 2065.908 2023.013 0.089634 0.036745 0.035806 41(1) 26(1) 2058.261 2012.541 0.089607 0.036751 0.035815 41(1) 27(1) 2047.182 2003.761 0.089633 0.036768 0.035819 41(1) 28(1) 2007.669 1968.911 0.089567 0.036763 0.035819 41(1) 29(1) 1964.819 1924.432 0.089580 0.036732 0.035800 41(1) 30(1) 1886.706 1853.798 0.089613 0.036759 0.035819 41(1) 31(1) 1835.336 1806.227 0.089635 0.036756 0.035828 41(1) 32(1) 1808.524 1769.254 0.089624 0.036757 0.035806 41(1) 33(1) 1805.303 1765.399 0.089570 0.036744 0.035813 41(1) 34(1) 1762.788 1736.491 0.089529 0.036777 0.035818 41(1) 35(1) 1755.471 1727.310 0.089691 0.036739 0.035809 41(1) 36(1) 1736.099 1706.879 0.089611 0.036742 0.035798 41(1) 37(1) 1713.119 1686.370 0.089585 0.036746 0.035826 41(1) 38(1) 1645.522 1615.589 0.089724 0.036737 0.035799 41(1) 39(1) 1632.694 1602.185 0.089523 0.036742 0.035806 41(1) 40(1) 1624.826 1594.986 0.089464 0.036742 0.035783 42(1) 1(1) 3807.202 3660.286 0.089574 0.036783 0.035819 42(1) 2(1) 3803.449 3651.124 0.089691 0.036751 0.035797 42(1) 3(1) 3800.330 3644.996 0.089730 0.036738 0.035799 42(1) 4(1) 3794.232 3646.523 0.089721 0.036754 0.035808 42(1) 5(1) 3776.641 3626.172 0.089722 0.036754 0.035806 42(1) 6(1) 3771.753 3629.883 0.089719 0.036752 0.035800 42(1) 7(1) 3757.381 3603.696 0.089694 0.036718 0.035790 42(1) 8(1) 3746.604 3611.924 0.089695 0.036752 0.035795 42(1) 9(1) 3741.038 3588.539 0.089685 0.036761 0.035809 42(1) 10(1) 3736.881 3600.826 0.089761 0.036750 0.035789 42(1) 11(1) 3732.274 3590.122 0.089742 0.036754 0.035804 42(1) 12(1) 3725.223 3588.087 0.089641 0.036752 0.035805 42(1) 13(1) 3724.497 3586.265 0.089641 0.036757 0.035807 42(1) 14(1) 2227.673 2173.933 0.089749 0.036750 0.035814 42(1) 15(1) 2224.035 2172.680 0.089741 0.036765 0.035809 42(1) 16(1) 2222.852 2168.545 0.089749 0.036769 0.035807 42(1) 17(1) 2215.536 2164.583 0.089763 0.036763 0.035809 42(1) 18(1) 2173.758 2127.950 0.089723 0.036765 0.035813 42(1) 19(1) 2171.352 2128.851 0.089722 0.036762 0.035814 42(1) 20(1) 2168.286 2119.782 0.089722 0.036764 0.035813 42(1) 21(1) 2135.924 2092.006 0.089673 0.036727 0.035781 42(1) 22(1) 2069.424 2024.358 0.089690 0.036743 0.035803 42(1) 23(1) 2063.623 2020.679 0.089694 0.036733 0.035804 42(1) 24(1) 2006.051 1962.362 0.089691 0.036747 0.035801 42(1) 25(1) 2002.218 1957.062 0.089732 0.036746 0.035796 42(1) 26(1) 1994.570 1948.398 0.089705 0.036751 0.035804 42(1) 27(1) 1983.492 1939.265 0.089731 0.036769 0.035808 42(1) 28(1) 1943.978 1903.815 0.089665 0.036763 0.035808 42(1) 29(1) 1901.129 1859.858 0.089677 0.036732 0.035789 42(1) 30(1) 1823.015 1789.528 0.089711 0.036759 0.035808 42(1) 31(1) 1771.645 1742.202 0.089733 0.036757 0.035817 42(1) 32(1) 1744.834 1704.819 0.089722 0.036757 0.035795 42(1) 33(1) 1741.613 1701.070 0.089668 0.036745 0.035802 42(1) 34(1) 1699.098 1672.592 0.089627 0.036777 0.035808 42(1) 35(1) 1691.781 1662.496 0.089789 0.036739 0.035798 42(1) 36(1) 1672.409 1642.419 0.089709 0.036743 0.035787 42(1) 37(1) 1649.429 1622.204 0.089683 0.036746 0.035816 42(1) 38(1) 1581.832 1551.278 0.089822 0.036737 0.035788 42(1) 39(1) 1569.004 1537.755 0.089621 0.036743 0.035795 42(1) 40(1) 1561.135 1532.877 0.089562 0.036742 0.035772 42(1) 41(1) 1500.704 1475.265 0.089696 0.036702 0.035786 43(1) 1(1) 3800.498 3656.181 0.089477 0.036786 0.035806 43(1) 2(1) 3796.745 3649.439 0.089594 0.036754 0.035785 43(1) 3(1) 3793.626 3645.059 0.089633 0.036740 0.035786 43(1) 4(1) 3787.529 3642.626 0.089623 0.036757 0.035795 43(1) 5(1) 3769.938 3623.229 0.089625 0.036757 0.035793 43(1) 6(1) 3765.050 3626.781 0.089621 0.036755 0.035787 43(1) 7(1) 3750.678 3597.189 0.089596 0.036721 0.035777 43(1) 8(1) 3739.901 3608.513 0.089597 0.036755 0.035782 43(1) 9(1) 3734.335 3584.804 0.089587 0.036764 0.035796 43(1) 10(1) 3730.178 3596.829 0.089663 0.036752 0.035776 43(1) 11(1) 3725.570 3586.670 0.089644 0.036757 0.035791 43(1) 12(1) 3718.520 3583.297 0.089543 0.036755 0.035792 43(1) 13(1) 3717.794 3581.702 0.089543 0.036760 0.035794 43(1) 14(1) 2220.970 2169.812 0.089651 0.036753 0.035801 43(1) 15(1) 2217.331 2169.347 0.089644 0.036768 0.035796 43(1) 16(1) 2216.148 2164.531 0.089652 0.036772 0.035794 43(1) 17(1) 2208.833 2161.472 0.089666 0.036766 0.035796 43(1) 18(1) 2167.055 2126.548 0.089625 0.036768 0.035801 43(1) 19(1) 2164.648 2122.433 0.089625 0.036765 0.035801 43(1) 20(1) 2161.583 2117.232 0.089625 0.036767 0.035801 43(1) 21(1) 2129.221 2088.605 0.089575 0.036730 0.035768 43(1) 22(1) 2062.721 2021.240 0.089593 0.036746 0.035790 43(1) 23(1) 2056.920 2017.293 0.089597 0.036736 0.035791 43(1) 24(1) 1999.347 1959.389 0.089594 0.036750 0.035788 43(1) 25(1) 1995.515 1954.326 0.089635 0.036748 0.035783 43(1) 26(1) 1987.867 1944.961 0.089607 0.036754 0.035792 43(1) 27(1) 1976.789 1935.073 0.089634 0.036772 0.035795 43(1) 28(1) 1937.275 1901.057 0.089567 0.036766 0.035796 43(1) 29(1) 1894.426 1856.873 0.089580 0.036735 0.035776 43(1) 30(1) 1816.312 1785.710 0.089613 0.036762 0.035795 43(1) 31(1) 1764.942 1738.395 0.089636 0.036760 0.035804 43(1) 32(1) 1738.131 1701.710 0.089625 0.036760 0.035782 43(1) 33(1) 1734.910 1697.957 0.089570 0.036748 0.035789 43(1) 34(1) 1692.395 1670.395 0.089529 0.036780 0.035795 43(1) 35(1) 1685.077 1660.436 0.089692 0.036742 0.035785 43(1) 36(1) 1665.706 1639.105 0.089611 0.036746 0.035774 43(1) 37(1) 1642.726 1618.691 0.089586 0.036749 0.035803 43(1) 38(1) 1575.128 1548.104 0.089724 0.036740 0.035775 43(1) 39(1) 1562.301 1534.785 0.089524 0.036746 0.035782 43(1) 40(1) 1554.432 1529.271 0.089464 0.036745 0.035759 43(1) 41(1) 1494.000 1471.887 0.089598 0.036705 0.035773 43(1) 42(1) 1430.310 1406.826 0.089696 0.036705 0.035762 44(1) 1(1) 3786.992 3639.883 0.089259 0.036813 0.035807 44(1) 2(1) 3783.240 3631.881 0.089376 0.036780 0.035785 44(1) 3(1) 3780.121 3627.823 0.089415 0.036767 0.035786 44(1) 4(1) 3774.023 3626.228 0.089405 0.036784 0.035795 44(1) 5(1) 3756.432 3605.941 0.089407 0.036783 0.035794 44(1) 6(1) 3751.544 3609.420 0.089403 0.036781 0.035788 44(1) 7(1) 3737.172 3583.433 0.089378 0.036747 0.035777 44(1) 8(1) 3726.395 3589.591 0.089379 0.036781 0.035783 44(1) 9(1) 3720.829 3568.253 0.089369 0.036791 0.035797 44(1) 10(1) 3716.672 3580.986 0.089445 0.036779 0.035776 44(1) 11(1) 3712.065 3569.922 0.089426 0.036784 0.035791 44(1) 12(1) 3705.014 3567.408 0.089325 0.036781 0.035792 44(1) 13(1) 3704.288 3565.513 0.089325 0.036786 0.035795 44(1) 14(1) 2207.464 2153.623 0.089433 0.036780 0.035801 44(1) 15(1) 2203.826 2152.189 0.089426 0.036794 0.035796 44(1) 16(1) 2202.642 2148.245 0.089434 0.036798 0.035795 44(1) 17(1) 2195.327 2144.056 0.089448 0.036792 0.035796 44(1) 18(1) 2153.549 2107.017 0.089407 0.036795 0.035801 44(1) 19(1) 2151.143 2105.438 0.089406 0.036792 0.035802 44(1) 20(1) 2148.077 2100.054 0.089407 0.036794 0.035801 44(1) 21(1) 2115.715 2071.845 0.089357 0.036757 0.035769 44(1) 22(1) 2049.215 2004.316 0.089375 0.036772 0.035790 44(1) 23(1) 2043.414 2000.691 0.089379 0.036762 0.035791 44(1) 24(1) 1985.841 1942.378 0.089376 0.036776 0.035789 44(1) 25(1) 1982.009 1937.335 0.089417 0.036775 0.035783 44(1) 26(1) 1974.361 1926.249 0.089389 0.036780 0.035792 44(1) 27(1) 1963.283 1919.025 0.089416 0.036798 0.035796 44(1) 28(1) 1923.769 1884.103 0.089349 0.036792 0.035796 44(1) 29(1) 1880.920 1839.592 0.089362 0.036761 0.035777 44(1) 30(1) 1802.806 1768.981 0.089395 0.036789 0.035796 44(1) 31(1) 1751.436 1722.103 0.089418 0.036786 0.035804 44(1) 32(1) 1724.625 1684.622 0.089407 0.036787 0.035782 44(1) 33(1) 1721.404 1681.775 0.089352 0.036774 0.035789 44(1) 34(1) 1678.889 1652.337 0.089311 0.036807 0.035795 44(1) 35(1) 1671.571 1642.847 0.089474 0.036769 0.035785 44(1) 36(1) 1652.200 1622.463 0.089393 0.036772 0.035775 44(1) 37(1) 1629.220 1602.310 0.089368 0.036776 0.035803 44(1) 38(1) 1561.622 1531.007 0.089506 0.036766 0.035776 44(1) 39(1) 1548.795 1517.867 0.089306 0.036772 0.035783 44(1) 40(1) 1540.926 1513.041 0.089246 0.036772 0.035760 44(1) 41(1) 1480.494 1456.139 0.089380 0.036731 0.035773 44(1) 42(1) 1416.804 1388.537 0.089478 0.036732 0.035762 44(1) 43(1) 1410.101 1386.816 0.089381 0.036735 0.035749 45(1) 1(1) 3741.087 3597.423 0.089421 0.036796 0.035809 45(1) 2(1) 3737.334 3590.315 0.089538 0.036763 0.035787 45(1) 3(1) 3734.215 3585.959 0.089577 0.036750 0.035788 45(1) 4(1) 3728.117 3583.825 0.089567 0.036767 0.035797 45(1) 5(1) 3710.526 3563.837 0.089569 0.036766 0.035796 45(1) 6(1) 3705.638 3567.312 0.089565 0.036765 0.035790 45(1) 7(1) 3691.266 3539.595 0.089540 0.036730 0.035779 45(1) 8(1) 3680.489 3549.044 0.089541 0.036765 0.035785 45(1) 9(1) 3674.923 3525.921 0.089531 0.036774 0.035799 45(1) 10(1) 3670.766 3536.778 0.089607 0.036762 0.035778 45(1) 11(1) 3666.159 3527.160 0.089588 0.036767 0.035793 45(1) 12(1) 3659.108 3524.304 0.089487 0.036765 0.035794 45(1) 13(1) 3658.382 3522.590 0.089487 0.036769 0.035797 45(1) 14(1) 2161.558 2110.830 0.089595 0.036763 0.035803 45(1) 15(1) 2157.920 2110.341 0.089588 0.036777 0.035798 45(1) 16(1) 2156.737 2105.568 0.089596 0.036782 0.035797 45(1) 17(1) 2149.421 2102.129 0.089610 0.036775 0.035798 45(1) 18(1) 2107.643 2065.695 0.089569 0.036778 0.035803 45(1) 19(1) 2105.237 2063.145 0.089568 0.036775 0.035803 45(1) 20(1) 2102.171 2058.121 0.089569 0.036777 0.035803 45(1) 21(1) 2069.809 2029.433 0.089519 0.036740 0.035770 45(1) 22(1) 2003.309 1962.211 0.089536 0.036755 0.035792 45(1) 23(1) 1997.508 1958.233 0.089541 0.036746 0.035793 45(1) 24(1) 1939.936 1900.202 0.089538 0.036759 0.035791 45(1) 25(1) 1936.103 1895.222 0.089579 0.036758 0.035785 45(1) 26(1) 1928.455 1886.364 0.089551 0.036764 0.035794 45(1) 27(1) 1917.377 1876.487 0.089578 0.036781 0.035798 45(1) 28(1) 1877.864 1841.975 0.089511 0.036776 0.035798 45(1) 29(1) 1835.014 1796.964 0.089524 0.036745 0.035778 45(1) 30(1) 1756.900 1726.564 0.089557 0.036772 0.035797 45(1) 31(1) 1705.530 1679.366 0.089580 0.036769 0.035806 45(1) 32(1) 1678.719 1642.536 0.089568 0.036770 0.035784 45(1) 33(1) 1675.498 1638.941 0.089514 0.036757 0.035791 45(1) 34(1) 1632.983 1611.050 0.089473 0.036790 0.035797 45(1) 35(1) 1625.666 1601.527 0.089636 0.036752 0.035787 45(1) 36(1) 1606.294 1580.621 0.089555 0.036755 0.035776 45(1) 37(1) 1583.314 1559.839 0.089529 0.036759 0.035805 45(1) 38(1) 1515.717 1489.327 0.089668 0.036750 0.035778 45(1) 39(1) 1502.889 1475.394 0.089468 0.036755 0.035785 45(1) 40(1) 1495.021 1470.545 0.089408 0.036755 0.035762 45(1) 41(1) 1434.589 1410.505 0.089542 0.036715 0.035775 45(1) 42(1) 1370.899 1347.945 0.089640 0.036715 0.035764 45(1) 43(1) 1364.195 1343.886 0.089543 0.036718 0.035751 45(1) 44(1) 1350.689 1327.856 0.089325 0.036744 0.035752 46(1) 1(1) 3679.784 3538.057 0.089464 0.036786 0.035797 46(1) 2(1) 3676.032 3530.909 0.089580 0.036753 0.035775 46(1) 3(1) 3672.913 3525.993 0.089620 0.036740 0.035777 46(1) 4(1) 3666.815 3524.166 0.089610 0.036757 0.035786 46(1) 5(1) 3649.224 3504.237 0.089612 0.036757 0.035784 46(1) 6(1) 3644.336 3507.719 0.089608 0.036755 0.035778 46(1) 7(1) 3629.964 3481.574 0.089583 0.036721 0.035768 46(1) 8(1) 3619.187 3487.941 0.089584 0.036755 0.035773 46(1) 9(1) 3613.621 3466.244 0.089574 0.036764 0.035787 46(1) 10(1) 3609.464 3477.447 0.089650 0.036752 0.035766 46(1) 11(1) 3604.857 3467.555 0.089631 0.036757 0.035782 46(1) 12(1) 3597.806 3465.892 0.089530 0.036755 0.035783 46(1) 13(1) 3597.080 3463.975 0.089530 0.036760 0.035785 46(1) 14(1) 2100.256 2051.437 0.089638 0.036753 0.035792 46(1) 15(1) 2096.618 2049.844 0.089631 0.036768 0.035787 46(1) 16(1) 2095.434 2045.926 0.089638 0.036772 0.035785 46(1) 17(1) 2088.119 2042.589 0.089653 0.036766 0.035787 46(1) 18(1) 2046.341 2007.438 0.089612 0.036768 0.035791 46(1) 19(1) 2043.935 2002.482 0.089611 0.036765 0.035792 46(1) 20(1) 2040.869 1998.783 0.089612 0.036767 0.035791 46(1) 21(1) 2008.507 1969.588 0.089562 0.036730 0.035759 46(1) 22(1) 1942.007 1902.368 0.089579 0.036746 0.035781 46(1) 23(1) 1936.206 1898.584 0.089583 0.036736 0.035781 46(1) 24(1) 1878.633 1840.427 0.089581 0.036749 0.035779 46(1) 25(1) 1874.801 1834.745 0.089621 0.036748 0.035774 46(1) 26(1) 1867.153 1824.686 0.089594 0.036754 0.035782 46(1) 27(1) 1856.075 1817.088 0.089620 0.036772 0.035786 46(1) 28(1) 1816.561 1782.043 0.089554 0.036766 0.035786 46(1) 29(1) 1773.712 1737.439 0.089566 0.036735 0.035767 46(1) 30(1) 1695.598 1666.721 0.089600 0.036762 0.035786 46(1) 31(1) 1644.228 1619.766 0.089622 0.036759 0.035795 46(1) 32(1) 1617.417 1580.904 0.089611 0.036760 0.035773 46(1) 33(1) 1614.196 1578.722 0.089557 0.036747 0.035780 46(1) 34(1) 1571.681 1549.852 0.089516 0.036780 0.035786 46(1) 35(1) 1564.363 1540.721 0.089678 0.036742 0.035776 46(1) 36(1) 1544.992 1520.591 0.089598 0.036745 0.035765 46(1) 37(1) 1522.012 1501.059 0.089572 0.036749 0.035793 46(1) 38(1) 1454.414 1428.877 0.089711 0.036740 0.035766 46(1) 39(1) 1441.587 1415.903 0.089510 0.036745 0.035773 46(1) 40(1) 1433.718 1408.304 0.089451 0.036745 0.035750 46(1) 41(1) 1373.286 1352.958 0.089585 0.036705 0.035764 46(1) 42(1) 1309.596 1289.653 0.089683 0.036705 0.035753 46(1) 43(1) 1302.893 1286.195 0.089585 0.036708 0.035740 46(1) 44(1) 1289.387 1268.209 0.089367 0.036735 0.035740 46(1) 45(1) 1243.481 1225.085 0.089529 0.036718 0.035742 47(1) 1(1) 3583.558 3447.430 0.089509 0.036831 0.035857 47(1) 2(1) 3579.806 3439.813 0.089626 0.036799 0.035835 47(1) 3(1) 3576.687 3435.335 0.089665 0.036785 0.035836 47(1) 4(1) 3570.589 3433.638 0.089656 0.036802 0.035845 47(1) 5(1) 3552.998 3413.176 0.089657 0.036802 0.035844 47(1) 6(1) 3548.110 3416.837 0.089654 0.036800 0.035838 47(1) 7(1) 3533.738 3390.979 0.089629 0.036766 0.035828 47(1) 8(1) 3522.961 3398.817 0.089630 0.036800 0.035833 47(1) 9(1) 3517.395 3375.646 0.089620 0.036809 0.035847 47(1) 10(1) 3513.238 3388.129 0.089696 0.036797 0.035826 47(1) 11(1) 3508.631 3376.931 0.089677 0.036802 0.035841 47(1) 12(1) 3501.580 3375.015 0.089576 0.036800 0.035842 47(1) 13(1) 3500.854 3373.082 0.089575 0.036805 0.035845 47(1) 14(1) 2004.030 1961.037 0.089684 0.036798 0.035851 47(1) 15(1) 2000.392 1960.201 0.089676 0.036813 0.035846 47(1) 16(1) 1999.209 1955.707 0.089684 0.036817 0.035845 47(1) 17(1) 1991.893 1952.128 0.089698 0.036811 0.035846 47(1) 18(1) 1950.115 1915.019 0.089658 0.036813 0.035851 47(1) 19(1) 1947.709 1912.197 0.089657 0.036810 0.035852 47(1) 20(1) 1944.643 1907.602 0.089657 0.036812 0.035851 47(1) 21(1) 1912.281 1878.922 0.089608 0.036775 0.035819 47(1) 22(1) 1845.781 1811.536 0.089625 0.036791 0.035840 47(1) 23(1) 1839.980 1807.469 0.089629 0.036781 0.035841 47(1) 24(1) 1782.407 1750.100 0.089626 0.036795 0.035839 47(1) 25(1) 1778.575 1745.509 0.089667 0.036793 0.035833 47(1) 26(1) 1770.927 1735.310 0.089640 0.036799 0.035842 47(1) 27(1) 1759.849 1726.377 0.089666 0.036817 0.035846 47(1) 28(1) 1720.335 1691.557 0.089600 0.036811 0.035846 47(1) 29(1) 1677.486 1647.077 0.089612 0.036780 0.035827 47(1) 30(1) 1599.372 1575.896 0.089646 0.036807 0.035846 47(1) 31(1) 1548.002 1529.014 0.089668 0.036805 0.035854 47(1) 32(1) 1521.191 1491.690 0.089657 0.036805 0.035832 47(1) 33(1) 1517.970 1487.282 0.089603 0.036793 0.035839 47(1) 34(1) 1475.455 1459.071 0.089562 0.036825 0.035845 47(1) 35(1) 1468.137 1449.934 0.089724 0.036787 0.035835 47(1) 36(1) 1448.766 1429.067 0.089644 0.036791 0.035825 47(1) 37(1) 1425.786 1408.441 0.089618 0.036794 0.035853 47(1) 38(1) 1358.189 1338.094 0.089757 0.036785 0.035826 47(1) 39(1) 1345.361 1325.008 0.089556 0.036791 0.035833 47(1) 40(1) 1337.492 1320.119 0.089497 0.036790 0.035810 47(1) 41(1) 1277.060 1261.674 0.089631 0.036750 0.035823 47(1) 42(1) 1213.370 1198.310 0.089728 0.036750 0.035812 47(1) 43(1) 1206.667 1194.871 0.089631 0.036753 0.035799 47(1) 44(1) 1193.161 1177.883 0.089413 0.036780 0.035800 47(1) 45(1) 1147.255 1135.508 0.089575 0.036763 0.035802 47(1) 46(1) 1085.953 1076.398 0.089618 0.036753 0.035790 48(1) 1(1) 3529.249 3389.741 0.089325 0.036870 0.035848 48(1) 2(1) 3525.496 3382.922 0.089442 0.036837 0.035826 48(1) 3(1) 3522.377 3378.311 0.089481 0.036824 0.035827 48(1) 4(1) 3516.279 3376.245 0.089471 0.036841 0.035836 48(1) 5(1) 3498.688 3356.472 0.089473 0.036841 0.035835 48(1) 6(1) 3493.800 3360.041 0.089469 0.036839 0.035829 48(1) 7(1) 3479.428 3333.617 0.089444 0.036805 0.035819 48(1) 8(1) 3468.651 3341.483 0.089445 0.036839 0.035824 48(1) 9(1) 3463.085 3318.223 0.089435 0.036848 0.035838 48(1) 10(1) 3458.928 3330.928 0.089511 0.036836 0.035817 48(1) 11(1) 3454.321 3320.070 0.089492 0.036841 0.035832 48(1) 12(1) 3447.270 3317.849 0.089391 0.036839 0.035834 48(1) 13(1) 3446.544 3315.966 0.089391 0.036844 0.035836 48(1) 14(1) 1949.720 1904.305 0.089499 0.036837 0.035843 48(1) 15(1) 1946.082 1902.637 0.089492 0.036852 0.035837 48(1) 16(1) 1944.899 1898.989 0.089500 0.036856 0.035836 48(1) 17(1) 1937.583 1895.760 0.089514 0.036850 0.035837 48(1) 18(1) 1895.805 1857.787 0.089473 0.036852 0.035842 48(1) 19(1) 1893.399 1855.129 0.089472 0.036849 0.035843 48(1) 20(1) 1890.333 1850.199 0.089473 0.036851 0.035842 48(1) 21(1) 1857.971 1821.866 0.089423 0.036814 0.035810 48(1) 22(1) 1791.471 1754.271 0.089440 0.036830 0.035831 48(1) 23(1) 1785.670 1750.410 0.089445 0.036820 0.035832 48(1) 24(1) 1728.098 1692.553 0.089442 0.036834 0.035830 48(1) 25(1) 1724.265 1687.843 0.089482 0.036832 0.035824 48(1) 26(1) 1716.617 1677.961 0.089455 0.036838 0.035833 48(1) 27(1) 1705.539 1669.095 0.089481 0.036856 0.035837 48(1) 28(1) 1666.026 1634.633 0.089415 0.036850 0.035837 48(1) 29(1) 1623.176 1589.727 0.089428 0.036819 0.035818 48(1) 30(1) 1545.062 1518.634 0.089461 0.036846 0.035837 48(1) 31(1) 1493.693 1470.311 0.089483 0.036844 0.035845 48(1) 32(1) 1466.881 1432.215 0.089472 0.036844 0.035824 48(1) 33(1) 1463.660 1430.346 0.089418 0.036831 0.035831 48(1) 34(1) 1421.145 1401.178 0.089377 0.036864 0.035836 48(1) 35(1) 1413.828 1392.401 0.089540 0.036826 0.035827 48(1) 36(1) 1394.456 1372.212 0.089459 0.036829 0.035816 48(1) 37(1) 1371.476 1351.710 0.089433 0.036833 0.035844 48(1) 38(1) 1303.879 1280.974 0.089572 0.036824 0.035817 48(1) 39(1) 1291.051 1267.629 0.089372 0.036830 0.035824 48(1) 40(1) 1283.183 1262.982 0.089312 0.036829 0.035801 48(1) 41(1) 1222.751 1204.766 0.089446 0.036789 0.035814 48(1) 42(1) 1159.061 1141.432 0.089544 0.036789 0.035803 48(1) 43(1) 1152.357 1137.734 0.089446 0.036792 0.035791 48(1) 44(1) 1138.851 1120.217 0.089228 0.036819 0.035791 48(1) 45(1) 1092.946 1078.157 0.089390 0.036802 0.035793 48(1) 46(1) 1031.643 1020.534 0.089433 0.036792 0.035781 48(1) 47(1) 935.417 927.997 0.089479 0.036837 0.035841 49(1) 1(1) 3404.172 3266.782 0.089771 0.036787 0.035843 49(1) 2(1) 3400.419 3259.341 0.089888 0.036754 0.035821 49(1) 3(1) 3397.300 3254.827 0.089927 0.036741 0.035822 49(1) 4(1) 3391.202 3252.668 0.089918 0.036758 0.035831 49(1) 5(1) 3373.611 3232.880 0.089919 0.036757 0.035829 49(1) 6(1) 3368.723 3236.439 0.089916 0.036755 0.035824 49(1) 7(1) 3354.351 3210.311 0.089891 0.036721 0.035813 49(1) 8(1) 3343.574 3218.360 0.089892 0.036755 0.035819 49(1) 9(1) 3338.008 3194.795 0.089882 0.036765 0.035833 49(1) 10(1) 3333.851 3207.329 0.089958 0.036753 0.035812 49(1) 11(1) 3329.244 3196.492 0.089939 0.036758 0.035827 49(1) 12(1) 3322.193 3194.535 0.089838 0.036755 0.035828 49(1) 13(1) 3321.467 3192.623 0.089837 0.036760 0.035831 49(1) 14(1) 1824.643 1780.292 0.089946 0.036753 0.035837 49(1) 15(1) 1821.005 1779.201 0.089938 0.036768 0.035832 49(1) 16(1) 1819.822 1774.880 0.089946 0.036772 0.035831 49(1) 17(1) 1812.506 1771.280 0.089960 0.036766 0.035832 49(1) 18(1) 1770.728 1734.384 0.089919 0.036769 0.035837 49(1) 19(1) 1768.322 1731.573 0.089919 0.036765 0.035837 49(1) 20(1) 1765.256 1726.665 0.089919 0.036767 0.035837 49(1) 21(1) 1732.894 1698.213 0.089870 0.036731 0.035804 49(1) 22(1) 1666.394 1631.046 0.089887 0.036746 0.035826 49(1) 23(1) 1660.593 1627.173 0.089891 0.036736 0.035827 49(1) 24(1) 1603.021 1568.967 0.089888 0.036750 0.035825 49(1) 25(1) 1599.188 1564.434 0.089929 0.036749 0.035819 49(1) 26(1) 1591.540 1552.530 0.089901 0.036754 0.035828 49(1) 27(1) 1580.462 1544.941 0.089928 0.036772 0.035832 49(1) 28(1) 1540.949 1510.803 0.089862 0.036766 0.035832 49(1) 29(1) 1498.099 1466.970 0.089874 0.036735 0.035812 49(1) 30(1) 1419.985 1395.313 0.089908 0.036762 0.035831 49(1) 31(1) 1368.615 1348.084 0.089930 0.036760 0.035840 49(1) 32(1) 1341.804 1310.841 0.089919 0.036760 0.035818 49(1) 33(1) 1338.583 1307.614 0.089864 0.036748 0.035825 49(1) 34(1) 1296.068 1280.410 0.089824 0.036781 0.035831 49(1) 35(1) 1288.751 1269.832 0.089986 0.036742 0.035821 49(1) 36(1) 1269.379 1248.700 0.089906 0.036746 0.035810 49(1) 37(1) 1246.399 1228.293 0.089880 0.036750 0.035839 49(1) 38(1) 1178.802 1157.589 0.090019 0.036740 0.035812 49(1) 39(1) 1165.974 1144.599 0.089818 0.036746 0.035818 49(1) 40(1) 1158.106 1139.372 0.089759 0.036746 0.035796 49(1) 41(1) 1097.674 1081.699 0.089893 0.036705 0.035809 49(1) 42(1) 1033.984 1017.369 0.089990 0.036706 0.035798 49(1) 43(1) 1027.280 1014.054 0.089893 0.036709 0.035785 49(1) 44(1) 1013.774 996.564 0.089675 0.036735 0.035786 49(1) 45(1) 967.869 954.644 0.089837 0.036718 0.035788 49(1) 46(1) 906.566 895.219 0.089880 0.036708 0.035776 49(1) 47(1) 810.340 804.693 0.089925 0.036754 0.035836 49(1) 48(1) 756.031 747.789 0.089741 0.036792 0.035827 50(1) 1(1) 3365.243 3224.964 0.089291 0.036858 0.035824 50(1) 2(1) 3361.490 3217.503 0.089408 0.036825 0.035802 50(1) 3(1) 3358.371 3213.023 0.089448 0.036812 0.035803 50(1) 4(1) 3352.274 3211.231 0.089438 0.036829 0.035813 50(1) 5(1) 3334.683 3191.832 0.089439 0.036828 0.035811 50(1) 6(1) 3329.795 3194.989 0.089436 0.036826 0.035805 50(1) 7(1) 3315.423 3168.528 0.089411 0.036792 0.035795 50(1) 8(1) 3304.646 3176.485 0.089412 0.036826 0.035800 50(1) 9(1) 3299.080 3153.228 0.089402 0.036836 0.035814 50(1) 10(1) 3294.923 3166.291 0.089478 0.036824 0.035793 50(1) 11(1) 3290.316 3155.737 0.089459 0.036829 0.035809 50(1) 12(1) 3283.265 3153.184 0.089358 0.036826 0.035810 50(1) 13(1) 3282.539 3151.424 0.089358 0.036831 0.035812 50(1) 14(1) 1785.715 1738.573 0.089466 0.036824 0.035819 50(1) 15(1) 1782.076 1738.405 0.089459 0.036839 0.035814 50(1) 16(1) 1780.893 1733.365 0.089466 0.036843 0.035812 50(1) 17(1) 1773.578 1729.416 0.089480 0.036837 0.035813 50(1) 18(1) 1731.800 1692.322 0.089440 0.036840 0.035818 50(1) 19(1) 1729.393 1690.088 0.089439 0.036836 0.035819 50(1) 20(1) 1726.328 1684.801 0.089439 0.036838 0.035818 50(1) 21(1) 1693.966 1656.483 0.089390 0.036801 0.035786 50(1) 22(1) 1627.466 1589.288 0.089407 0.036817 0.035807 50(1) 23(1) 1621.665 1586.098 0.089411 0.036807 0.035808 50(1) 24(1) 1564.092 1526.760 0.089408 0.036821 0.035806 50(1) 25(1) 1560.260 1522.441 0.089449 0.036820 0.035800 50(1) 26(1) 1552.612 1513.337 0.089422 0.036825 0.035809 50(1) 27(1) 1541.534 1504.226 0.089448 0.036843 0.035813 50(1) 28(1) 1502.020 1467.003 0.089382 0.036837 0.035813 50(1) 29(1) 1459.171 1425.536 0.089394 0.036806 0.035794 50(1) 30(1) 1381.057 1355.410 0.089428 0.036833 0.035813 50(1) 31(1) 1329.687 1306.647 0.089450 0.036831 0.035822 50(1) 32(1) 1302.876 1269.417 0.089439 0.036831 0.035800 50(1) 33(1) 1299.655 1265.909 0.089385 0.036819 0.035807 50(1) 34(1) 1257.140 1236.829 0.089344 0.036851 0.035812 50(1) 35(1) 1249.822 1227.574 0.089506 0.036813 0.035803 50(1) 36(1) 1230.451 1208.117 0.089426 0.036817 0.035792 50(1) 37(1) 1207.471 1185.826 0.089400 0.036820 0.035820 50(1) 38(1) 1139.873 1114.797 0.089539 0.036811 0.035793 50(1) 39(1) 1127.046 1101.902 0.089338 0.036817 0.035800 50(1) 40(1) 1119.177 1097.212 0.089279 0.036817 0.035777 50(1) 41(1) 1058.745 1040.091 0.089413 0.036776 0.035790 50(1) 42(1) 995.055 975.779 0.089511 0.036777 0.035780 50(1) 43(1) 988.352 971.902 0.089413 0.036779 0.035767 50(1) 44(1) 974.846 955.172 0.089195 0.036806 0.035767 50(1) 45(1) 928.940 912.551 0.089357 0.036789 0.035769 50(1) 46(1) 867.638 854.428 0.089400 0.036779 0.035758 50(1) 47(1) 771.412 765.753 0.089446 0.036824 0.035817 H 50(1) 48(1) 717.102 704.498 0.089261 0.036863 0.035808 50(1) 49(1) 592.025 581.296 0.089708 0.036780 0.035803 51(1) 1(1) 3345.731 3206.344 0.089525 0.036830 0.035844 51(1) 2(1) 3341.979 3199.183 0.089642 0.036797 0.035822 51(1) 3(1) 3338.860 3194.686 0.089681 0.036784 0.035824 51(1) 4(1) 3332.762 3193.163 0.089671 0.036801 0.035833 51(1) 5(1) 3315.171 3172.830 0.089673 0.036800 0.035831 51(1) 6(1) 3310.283 3176.399 0.089670 0.036798 0.035825 51(1) 7(1) 3295.911 3151.070 0.089645 0.036764 0.035815 51(1) 8(1) 3285.134 3158.091 0.089646 0.036798 0.035820 51(1) 9(1) 3279.568 3135.033 0.089636 0.036808 0.035834 51(1) 10(1) 3275.411 3147.576 0.089711 0.036796 0.035813 51(1) 11(1) 3270.804 3136.532 0.089693 0.036801 0.035829 51(1) 12(1) 3263.753 3134.917 0.089591 0.036798 0.035830 51(1) 13(1) 3263.027 3132.920 0.089591 0.036803 0.035832 51(1) 14(1) 1766.203 1719.524 0.089700 0.036797 0.035839 51(1) 15(1) 1762.565 1719.048 0.089692 0.036811 0.035834 51(1) 16(1) 1761.382 1714.634 0.089700 0.036815 0.035832 51(1) 17(1) 1754.066 1711.177 0.089714 0.036809 0.035833 51(1) 18(1) 1712.288 1674.340 0.089673 0.036812 0.035838 51(1) 19(1) 1709.882 1671.625 0.089673 0.036809 0.035839 51(1) 20(1) 1706.816 1666.717 0.089673 0.036811 0.035838 51(1) 21(1) 1674.454 1638.986 0.089623 0.036774 0.035806 51(1) 22(1) 1607.954 1570.844 0.089641 0.036789 0.035828 51(1) 23(1) 1602.153 1567.029 0.089645 0.036779 0.035828 51(1) 24(1) 1544.580 1508.981 0.089642 0.036793 0.035826 51(1) 25(1) 1540.748 1504.454 0.089683 0.036792 0.035821 51(1) 26(1) 1533.100 1494.045 0.089655 0.036797 0.035829 51(1) 27(1) 1522.022 1482.639 0.089682 0.036815 0.035833 51(1) 28(1) 1482.508 1450.710 0.089615 0.036809 0.035833 51(1) 29(1) 1439.659 1406.385 0.089628 0.036778 0.035814 51(1) 30(1) 1361.545 1335.331 0.089661 0.036806 0.035833 51(1) 31(1) 1310.175 1287.969 0.089684 0.036803 0.035842 51(1) 32(1) 1283.364 1251.439 0.089673 0.036804 0.035820 51(1) 33(1) 1280.143 1247.554 0.089618 0.036791 0.035827 51(1) 34(1) 1237.628 1220.655 0.089577 0.036824 0.035832 51(1) 35(1) 1230.310 1209.777 0.089740 0.036786 0.035823 51(1) 36(1) 1210.939 1188.814 0.089659 0.036789 0.035812 51(1) 37(1) 1187.959 1168.308 0.089634 0.036793 0.035840 51(1) 38(1) 1120.361 1097.787 0.089772 0.036783 0.035813 51(1) 39(1) 1107.534 1084.522 0.089572 0.036789 0.035820 51(1) 40(1) 1099.665 1079.815 0.089512 0.036789 0.035797 51(1) 41(1) 1039.233 1021.928 0.089647 0.036748 0.035810 51(1) 42(1) 975.543 957.567 0.089744 0.036749 0.035800 H 51(1) 43(1) 968.840 949.690 0.089647 0.036752 0.035787 51(1) 44(1) 955.334 937.121 0.089429 0.036778 0.035787 51(1) 45(1) 909.428 894.337 0.089591 0.036761 0.035789 51(1) 46(1) 848.126 835.621 0.089634 0.036752 0.035778 51(1) 47(1) 751.900 744.657 0.089679 0.036797 0.035837 51(1) 48(1) 697.590 687.090 0.089495 0.036836 0.035828 51(1) 49(1) 572.513 563.057 0.089941 0.036752 0.035823 51(1) 50(1) 533.585 521.515 0.089461 0.036823 0.035805 52(1) 1(1) 3343.073 3205.721 0.089765 0.036781 0.035827 52(1) 2(1) 3339.320 3198.373 0.089882 0.036749 0.035805 52(1) 3(1) 3336.201 3193.408 0.089921 0.036736 0.035806 52(1) 4(1) 3330.103 3191.866 0.089911 0.036752 0.035816 52(1) 5(1) 3312.513 3172.178 0.089913 0.036752 0.035814 52(1) 6(1) 3307.624 3175.622 0.089909 0.036750 0.035808 52(1) 7(1) 3293.252 3149.265 0.089884 0.036716 0.035798 52(1) 8(1) 3282.475 3158.282 0.089885 0.036750 0.035803 52(1) 9(1) 3276.910 3133.888 0.089875 0.036759 0.035817 52(1) 10(1) 3272.752 3145.999 0.089951 0.036748 0.035796 52(1) 11(1) 3268.145 3135.590 0.089932 0.036752 0.035812 52(1) 12(1) 3261.095 3133.818 0.089831 0.036750 0.035813 52(1) 13(1) 3260.368 3132.001 0.089831 0.036755 0.035815 52(1) 14(1) 1763.544 1719.394 0.089939 0.036748 0.035822 52(1) 15(1) 1759.906 1718.286 0.089932 0.036763 0.035816 52(1) 16(1) 1758.723 1713.902 0.089940 0.036767 0.035815 52(1) 17(1) 1751.407 1710.323 0.089954 0.036761 0.035816 52(1) 18(1) 1709.629 1673.126 0.089913 0.036763 0.035821 52(1) 19(1) 1707.223 1670.560 0.089912 0.036760 0.035822 52(1) 20(1) 1704.158 1665.760 0.089913 0.036762 0.035821 52(1) 21(1) 1671.795 1637.237 0.089863 0.036725 0.035789 52(1) 22(1) 1605.295 1569.772 0.089881 0.036741 0.035810 52(1) 23(1) 1599.494 1566.295 0.089885 0.036731 0.035811 52(1) 24(1) 1541.922 1507.896 0.089882 0.036745 0.035809 52(1) 25(1) 1538.090 1503.373 0.089923 0.036744 0.035803 52(1) 26(1) 1530.442 1494.056 0.089895 0.036749 0.035812 52(1) 27(1) 1519.363 1484.838 0.089922 0.036767 0.035816 52(1) 28(1) 1479.850 1449.509 0.089855 0.036761 0.035816 52(1) 29(1) 1437.000 1405.359 0.089868 0.036730 0.035797 52(1) 30(1) 1358.887 1335.629 0.089901 0.036757 0.035816 52(1) 31(1) 1307.517 1287.483 0.089924 0.036755 0.035824 52(1) 32(1) 1280.705 1250.006 0.089912 0.036755 0.035803 52(1) 33(1) 1277.484 1246.323 0.089858 0.036743 0.035810 52(1) 34(1) 1234.969 1217.417 0.089817 0.036775 0.035815 52(1) 35(1) 1227.652 1208.198 0.089980 0.036737 0.035806 52(1) 36(1) 1208.280 1188.150 0.089899 0.036741 0.035795 52(1) 37(1) 1185.301 1167.928 0.089873 0.036744 0.035823 52(1) 38(1) 1117.703 1096.443 0.090012 0.036735 0.035796 H 52(1) 39(1) 1104.875 1082.801 0.089812 0.036741 0.035803 52(1) 40(1) 1097.007 1078.147 0.089752 0.036741 0.035780 52(1) 41(1) 1036.575 1020.719 0.089886 0.036700 0.035793 52(1) 42(1) 972.885 955.225 0.089984 0.036700 0.035783 52(1) 43(1) 966.181 953.286 0.089887 0.036703 0.035770 H 52(1) 44(1) 952.676 934.190 0.089669 0.036730 0.035770 52(1) 45(1) 906.770 894.088 0.089831 0.036713 0.035772 52(1) 46(1) 845.468 834.660 0.089873 0.036703 0.035761 52(1) 47(1) 749.242 745.214 0.089919 0.036748 0.035820 H 52(1) 48(1) 694.932 688.589 0.089734 0.036787 0.035811 52(1) 49(1) 569.855 562.912 0.090181 0.036704 0.035806 52(1) 50(1) 530.927 520.444 0.089701 0.036775 0.035787 52(1) 51(1) 511.415 502.940 0.089935 0.036747 0.035807 53(1) 1(1) 3293.731 3159.205 0.089475 0.036842 0.035855 53(1) 2(1) 3289.978 3151.916 0.089592 0.036809 0.035833 53(1) 3(1) 3286.859 3147.217 0.089632 0.036796 0.035834 53(1) 4(1) 3280.761 3145.249 0.089622 0.036813 0.035844 53(1) 5(1) 3263.170 3125.424 0.089623 0.036812 0.035842 53(1) 6(1) 3258.282 3128.918 0.089620 0.036810 0.035836 53(1) 7(1) 3243.910 3102.704 0.089595 0.036776 0.035826 53(1) 8(1) 3233.133 3110.840 0.089596 0.036810 0.035831 53(1) 9(1) 3227.567 3087.323 0.089586 0.036820 0.035845 53(1) 10(1) 3223.410 3099.775 0.089662 0.036808 0.035824 53(1) 11(1) 3218.803 3089.032 0.089643 0.036813 0.035840 53(1) 12(1) 3211.753 3087.050 0.089542 0.036810 0.035841 53(1) 13(1) 3211.026 3085.173 0.089542 0.036815 0.035843 53(1) 14(1) 1714.202 1672.872 0.089650 0.036808 0.035850 53(1) 15(1) 1710.564 1671.748 0.089642 0.036823 0.035845 53(1) 16(1) 1709.381 1667.397 0.089650 0.036827 0.035843 53(1) 17(1) 1702.065 1663.966 0.089664 0.036821 0.035844 53(1) 18(1) 1660.287 1626.764 0.089624 0.036824 0.035849 53(1) 19(1) 1657.881 1624.184 0.089623 0.036820 0.035850 53(1) 20(1) 1654.815 1619.129 0.089623 0.036822 0.035849 53(1) 21(1) 1622.453 1590.869 0.089574 0.036785 0.035817 53(1) 22(1) 1555.953 1523.326 0.089591 0.036801 0.035838 53(1) 23(1) 1550.152 1519.545 0.089595 0.036791 0.035839 53(1) 24(1) 1492.580 1461.377 0.089592 0.036805 0.035837 53(1) 25(1) 1488.748 1456.778 0.089633 0.036804 0.035831 53(1) 26(1) 1481.100 1447.198 0.089606 0.036809 0.035840 53(1) 27(1) 1470.021 1438.093 0.089632 0.036827 0.035844 53(1) 28(1) 1430.508 1402.998 0.089566 0.036821 0.035844 53(1) 29(1) 1387.658 1359.167 0.089578 0.036790 0.035825 53(1) 30(1) 1309.545 1288.085 0.089612 0.036817 0.035844 53(1) 31(1) 1258.175 1240.670 0.089634 0.036815 0.035853 53(1) 32(1) 1231.363 1203.574 0.089623 0.036815 0.035831 53(1) 33(1) 1228.142 1199.966 0.089569 0.036803 0.035838 53(1) 34(1) 1185.627 1170.838 0.089528 0.036835 0.035843 53(1) 35(1) 1178.310 1161.536 0.089690 0.036797 0.035834 53(1) 36(1) 1158.938 1141.454 0.089610 0.036801 0.035823 53(1) 37(1) 1135.959 1120.851 0.089584 0.036804 0.035851 53(1) 38(1) 1068.361 1050.300 0.089723 0.036795 0.035824 53(1) 39(1) 1055.533 1036.886 0.089522 0.036801 0.035831 53(1) 40(1) 1047.665 1031.819 0.089463 0.036801 0.035808 53(1) 41(1) 987.233 974.266 0.089597 0.036760 0.035821 53(1) 42(1) 923.543 909.840 0.089695 0.036761 0.035811 53(1) 43(1) 916.839 906.586 0.089597 0.036764 0.035798 53(1) 44(1) 903.334 889.823 0.089379 0.036790 0.035798 53(1) 45(1) 857.428 847.180 0.089541 0.036773 0.035800 53(1) 46(1) 796.126 787.780 0.089584 0.036763 0.035789 53(1) 47(1) 699.900 698.040 0.089630 0.036809 0.035848 53(1) 48(1) 645.590 639.943 0.089445 0.036847 0.035839 53(1) 49(1) 520.513 516.505 0.089892 0.036764 0.035834 53(1) 50(1) 481.584 474.022 0.089412 0.036835 0.035816 53(1) 51(1) 462.073 455.395 0.089645 0.036807 0.035836 53(1) 52(1) 459.414 455.221 0.089885 0.036759 0.035818 54(1) 1(1) 3257.461 3127.133 0.089486 0.036822 0.035848 54(1) 2(1) 3253.708 3120.033 0.089603 0.036789 0.035826 54(1) 3(1) 3250.589 3115.411 0.089642 0.036776 0.035828 54(1) 4(1) 3244.491 3113.275 0.089632 0.036793 0.035837 54(1) 5(1) 3226.900 3093.584 0.089634 0.036792 0.035835 54(1) 6(1) 3222.012 3097.170 0.089631 0.036790 0.035829 54(1) 7(1) 3207.640 3070.888 0.089605 0.036756 0.035819 54(1) 8(1) 3196.863 3079.012 0.089606 0.036790 0.035824 54(1) 9(1) 3191.297 3055.269 0.089596 0.036800 0.035838 54(1) 10(1) 3187.140 3068.377 0.089672 0.036788 0.035817 54(1) 11(1) 3182.533 3057.265 0.089654 0.036793 0.035833 54(1) 12(1) 3175.483 3055.206 0.089552 0.036790 0.035834 54(1) 13(1) 3174.756 3053.295 0.089552 0.036795 0.035836 54(1) 14(1) 1677.932 1641.360 0.089661 0.036789 0.035843 54(1) 15(1) 1674.294 1639.761 0.089653 0.036803 0.035838 54(1) 16(1) 1673.111 1635.238 0.089661 0.036807 0.035836 54(1) 17(1) 1665.795 1631.947 0.089675 0.036801 0.035838 54(1) 18(1) 1624.017 1595.260 0.089634 0.036804 0.035842 54(1) 19(1) 1621.611 1592.531 0.089634 0.036801 0.035843 54(1) 20(1) 1618.545 1587.734 0.089634 0.036803 0.035842 54(1) 21(1) 1586.183 1559.314 0.089584 0.036766 0.035810 54(1) 22(1) 1519.683 1491.646 0.089602 0.036781 0.035832 54(1) 23(1) 1513.882 1487.831 0.089606 0.036772 0.035832 54(1) 24(1) 1456.310 1429.827 0.089603 0.036785 0.035830 54(1) 25(1) 1452.477 1425.267 0.089644 0.036784 0.035825 54(1) 26(1) 1444.830 1414.856 0.089616 0.036789 0.035833 54(1) 27(1) 1433.751 1405.320 0.089643 0.036807 0.035837 54(1) 28(1) 1394.238 1371.513 0.089576 0.036801 0.035837 54(1) 29(1) 1351.388 1327.493 0.089589 0.036770 0.035818 54(1) 30(1) 1273.275 1255.989 0.089622 0.036798 0.035837 54(1) 31(1) 1221.905 1208.654 0.089645 0.036795 0.035846 54(1) 32(1) 1195.093 1172.199 0.089634 0.036796 0.035824 54(1) 33(1) 1191.872 1168.421 0.089579 0.036783 0.035831 54(1) 34(1) 1149.357 1139.616 0.089538 0.036816 0.035837 54(1) 35(1) 1142.040 1130.712 0.089701 0.036778 0.035827 54(1) 36(1) 1122.668 1109.765 0.089620 0.036781 0.035816 54(1) 37(1) 1099.688 1088.954 0.089595 0.036785 0.035844 54(1) 38(1) 1032.091 1018.433 0.089733 0.036775 0.035817 54(1) 39(1) 1019.263 1004.995 0.089533 0.036781 0.035824 54(1) 40(1) 1011.395 1000.531 0.089473 0.036781 0.035801 54(1) 41(1) 950.963 942.527 0.089608 0.036740 0.035815 54(1) 42(1) 887.273 878.247 0.089705 0.036741 0.035804 54(1) 43(1) 880.569 875.192 0.089608 0.036744 0.035791 54(1) 44(1) 867.063 858.218 0.089390 0.036770 0.035791 54(1) 45(1) 821.158 815.885 0.089552 0.036753 0.035793 54(1) 46(1) 759.855 755.999 0.089594 0.036744 0.035782 54(1) 47(1) 663.630 665.570 0.089640 0.036789 0.035841 54(1) 48(1) 609.320 608.306 0.089456 0.036828 0.035832 54(1) 49(1) 484.243 484.575 0.089902 0.036744 0.035827 54(1) 50(1) 445.314 442.867 0.089422 0.036815 0.035809 54(1) 51(1) 425.802 423.088 0.089656 0.036787 0.035829 54(1) 52(1) 423.144 423.490 0.089896 0.036739 0.035812 54(1) 53(1) 373.802 377.657 0.089606 0.036799 0.035840 55(1) 1(1) 3204.118 3070.382 0.089656 0.036843 0.035873 55(1) 2(1) 3200.366 3062.983 0.089773 0.036810 0.035851 55(1) 3(1) 3197.247 3058.267 0.089812 0.036797 0.035852 55(1) 4(1) 3191.149 3056.339 0.089802 0.036814 0.035861 55(1) 5(1) 3173.558 3036.409 0.089804 0.036813 0.035860 55(1) 6(1) 3168.670 3039.950 0.089800 0.036812 0.035854 55(1) 7(1) 3154.298 3013.782 0.089775 0.036777 0.035843 55(1) 8(1) 3143.521 3021.614 0.089776 0.036812 0.035849 55(1) 9(1) 3137.955 2998.429 0.089766 0.036821 0.035863 55(1) 10(1) 3133.798 3011.072 0.089842 0.036809 0.035842 55(1) 11(1) 3129.191 3000.068 0.089823 0.036814 0.035857 55(1) 12(1) 3122.140 2998.000 0.089722 0.036812 0.035858 55(1) 13(1) 3121.414 2996.114 0.089722 0.036817 0.035861 55(1) 14(1) 1624.590 1583.618 0.089830 0.036810 0.035867 55(1) 15(1) 1620.952 1582.585 0.089823 0.036824 0.035862 55(1) 16(1) 1619.769 1578.104 0.089831 0.036829 0.035861 55(1) 17(1) 1612.453 1574.830 0.089845 0.036822 0.035862 55(1) 18(1) 1570.675 1537.907 0.089804 0.036825 0.035867 55(1) 19(1) 1568.269 1535.205 0.089803 0.036822 0.035867 55(1) 20(1) 1565.203 1530.353 0.089804 0.036824 0.035867 55(1) 21(1) 1532.841 1501.804 0.089754 0.036787 0.035834 55(1) 22(1) 1466.341 1434.551 0.089771 0.036803 0.035856 55(1) 23(1) 1460.540 1430.663 0.089776 0.036793 0.035857 55(1) 24(1) 1402.967 1372.642 0.089773 0.036806 0.035855 55(1) 25(1) 1399.135 1368.077 0.089814 0.036805 0.035849 55(1) 26(1) 1391.487 1358.266 0.089786 0.036811 0.035858 55(1) 27(1) 1380.409 1349.413 0.089813 0.036828 0.035862 55(1) 28(1) 1340.895 1314.518 0.089746 0.036823 0.035862 55(1) 29(1) 1298.046 1270.398 0.089759 0.036792 0.035842 55(1) 30(1) 1219.932 1199.013 0.089792 0.036819 0.035861 55(1) 31(1) 1168.562 1151.566 0.089815 0.036816 0.035870 55(1) 32(1) 1141.751 1114.209 0.089803 0.036817 0.035848 55(1) 33(1) 1138.530 1111.017 0.089749 0.036804 0.035855 55(1) 34(1) 1096.015 1081.910 0.089708 0.036837 0.035861 55(1) 35(1) 1088.697 1072.772 0.089871 0.036799 0.035851 55(1) 36(1) 1069.326 1052.522 0.089790 0.036802 0.035840 55(1) 37(1) 1046.346 1031.795 0.089764 0.036806 0.035869 55(1) 38(1) 978.748 961.215 0.089903 0.036797 0.035842 55(1) 39(1) 965.921 948.143 0.089703 0.036802 0.035849 55(1) 40(1) 958.052 943.432 0.089643 0.036802 0.035826 55(1) 41(1) 897.620 885.548 0.089777 0.036762 0.035839 55(1) 42(1) 833.930 821.056 0.089875 0.036762 0.035828 55(1) 43(1) 827.227 818.104 0.089778 0.036765 0.035815 55(1) 44(1) 813.721 799.079 0.089560 0.036791 0.035816 55(1) 45(1) 767.815 758.626 0.089722 0.036775 0.035818 55(1) 46(1) 706.513 700.145 0.089764 0.036765 0.035806 55(1) 47(1) 610.287 608.349 0.089810 0.036810 0.035866 55(1) 48(1) 555.977 550.788 0.089625 0.036849 0.035857 55(1) 49(1) 430.900 427.631 0.090072 0.036765 0.035852 55(1) 50(1) 391.972 385.521 0.089592 0.036836 0.035833 55(1) 51(1) 372.460 367.195 0.089826 0.036808 0.035853 55(1) 52(1) 369.802 366.295 0.090066 0.036760 0.035836 55(1) 53(1) 320.460 319.888 0.089776 0.036820 0.035864 55(1) 54(1) 284.189 288.702 0.089787 0.036800 0.035857 56(1) 1(1) 3163.642 3030.438 0.089689 0.036851 0.035852 56(1) 2(1) 3159.889 3023.089 0.089806 0.036818 0.035831 56(1) 3(1) 3156.770 3018.934 0.089846 0.036805 0.035832 56(1) 4(1) 3150.672 3016.628 0.089836 0.036822 0.035841 56(1) 5(1) 3133.082 2996.832 0.089838 0.036821 0.035839 56(1) 6(1) 3128.193 3000.370 0.089834 0.036820 0.035833 56(1) 7(1) 3113.821 2974.259 0.089809 0.036785 0.035823 56(1) 8(1) 3103.044 2982.103 0.089810 0.036820 0.035828 56(1) 9(1) 3097.479 2958.671 0.089800 0.036829 0.035842 56(1) 10(1) 3093.321 2971.523 0.089876 0.036817 0.035822 56(1) 11(1) 3088.714 2960.546 0.089857 0.036822 0.035837 56(1) 12(1) 3081.664 2958.337 0.089756 0.036820 0.035838 56(1) 13(1) 3080.937 2956.565 0.089756 0.036825 0.035840 56(1) 14(1) 1584.113 1544.443 0.089864 0.036818 0.035847 56(1) 15(1) 1580.475 1542.858 0.089857 0.036832 0.035842 56(1) 16(1) 1579.292 1538.543 0.089864 0.036837 0.035840 56(1) 17(1) 1571.976 1535.062 0.089879 0.036831 0.035842 56(1) 18(1) 1530.198 1498.220 0.089838 0.036833 0.035846 56(1) 19(1) 1527.792 1495.599 0.089837 0.036830 0.035847 56(1) 20(1) 1524.727 1490.696 0.089838 0.036832 0.035846 56(1) 21(1) 1492.364 1461.582 0.089788 0.036795 0.035814 56(1) 22(1) 1425.864 1394.592 0.089805 0.036811 0.035836 56(1) 23(1) 1420.063 1390.760 0.089809 0.036801 0.035837 56(1) 24(1) 1362.491 1332.577 0.089807 0.036814 0.035834 56(1) 25(1) 1358.659 1328.216 0.089847 0.036813 0.035829 56(1) 26(1) 1351.011 1318.595 0.089820 0.036819 0.035837 56(1) 27(1) 1339.932 1309.462 0.089846 0.036837 0.035841 56(1) 28(1) 1300.419 1274.608 0.089780 0.036831 0.035841 56(1) 29(1) 1257.569 1230.842 0.089792 0.036800 0.035822 56(1) 30(1) 1179.456 1159.079 0.089826 0.036827 0.035841 56(1) 31(1) 1128.086 1111.922 0.089848 0.036824 0.035850 56(1) 32(1) 1101.274 1074.861 0.089837 0.036825 0.035828 56(1) 33(1) 1098.053 1071.121 0.089783 0.036812 0.035835 56(1) 34(1) 1055.538 1042.207 0.089742 0.036845 0.035841 56(1) 35(1) 1048.221 1032.930 0.089904 0.036807 0.035831 56(1) 36(1) 1028.849 1012.508 0.089824 0.036810 0.035820 56(1) 37(1) 1005.870 991.119 0.089798 0.036814 0.035849 56(1) 38(1) 938.272 922.010 0.089937 0.036805 0.035821 56(1) 39(1) 925.444 907.933 0.089736 0.036810 0.035828 56(1) 40(1) 917.576 903.486 0.089677 0.036810 0.035805 56(1) 41(1) 857.144 846.258 0.089811 0.036770 0.035819 56(1) 42(1) 793.454 781.501 0.089909 0.036770 0.035808 56(1) 43(1) 786.750 778.202 0.089811 0.036773 0.035795 56(1) 44(1) 773.245 760.396 0.089593 0.036799 0.035795 56(1) 45(1) 727.339 719.272 0.089755 0.036783 0.035797 56(1) 46(1) 666.037 660.000 0.089798 0.036773 0.035786 56(1) 47(1) 569.811 568.275 0.089844 0.036818 0.035845 56(1) 48(1) 515.501 511.463 0.089659 0.036857 0.035837 56(1) 49(1) 390.424 387.408 0.090106 0.036773 0.035831 56(1) 50(1) 351.496 345.315 0.089626 0.036844 0.035813 56(1) 51(1) 331.984 328.025 0.089859 0.036816 0.035833 56(1) 52(1) 329.325 326.418 0.090099 0.036768 0.035816 56(1) 53(1) 279.983 280.308 0.089810 0.036828 0.035844 56(1) 54(1) 243.713 250.115 0.089820 0.036809 0.035837 56(1) 55(1) 190.371 192.027 0.089990 0.036830 0.035861 57(1) 1(1) 3143.087 3004.864 0.089301 0.036870 0.035853 57(1) 2(1) 3139.334 2997.657 0.089418 0.036838 0.035831 57(1) 3(1) 3136.215 2992.723 0.089457 0.036825 0.035832 57(1) 4(1) 3130.118 2990.880 0.089447 0.036841 0.035842 57(1) 5(1) 3112.527 2971.177 0.089449 0.036841 0.035840 57(1) 6(1) 3107.639 2974.806 0.089445 0.036839 0.035834 57(1) 7(1) 3093.267 2948.488 0.089420 0.036805 0.035824 57(1) 8(1) 3082.490 2956.378 0.089421 0.036839 0.035829 57(1) 9(1) 3076.924 2932.879 0.089411 0.036848 0.035843 57(1) 10(1) 3072.766 2945.649 0.089487 0.036837 0.035822 57(1) 11(1) 3068.159 2934.811 0.089468 0.036841 0.035838 57(1) 12(1) 3061.109 2932.904 0.089367 0.036839 0.035839 57(1) 13(1) 3060.382 2931.016 0.089367 0.036844 0.035841 57(1) 14(1) 1563.559 1518.178 0.089475 0.036837 0.035848 57(1) 15(1) 1559.920 1517.283 0.089468 0.036852 0.035842 57(1) 16(1) 1558.737 1512.943 0.089476 0.036856 0.035841 57(1) 17(1) 1551.421 1509.659 0.089490 0.036850 0.035842 57(1) 18(1) 1509.644 1472.635 0.089449 0.036853 0.035847 57(1) 19(1) 1507.237 1469.896 0.089449 0.036849 0.035848 57(1) 20(1) 1504.172 1464.800 0.089449 0.036851 0.035847 57(1) 21(1) 1471.809 1436.064 0.089399 0.036814 0.035815 57(1) 22(1) 1405.310 1369.151 0.089417 0.036830 0.035836 57(1) 23(1) 1399.508 1365.259 0.089421 0.036820 0.035837 57(1) 24(1) 1341.936 1307.175 0.089418 0.036834 0.035835 57(1) 25(1) 1338.104 1302.754 0.089459 0.036833 0.035829 57(1) 26(1) 1330.456 1292.841 0.089431 0.036838 0.035838 57(1) 27(1) 1319.378 1283.824 0.089458 0.036856 0.035842 57(1) 28(1) 1279.864 1248.708 0.089391 0.036850 0.035842 57(1) 29(1) 1237.015 1205.193 0.089404 0.036819 0.035823 57(1) 30(1) 1158.901 1133.680 0.089437 0.036846 0.035842 57(1) 31(1) 1107.531 1086.165 0.089460 0.036844 0.035850 57(1) 32(1) 1080.720 1048.861 0.089449 0.036844 0.035829 57(1) 33(1) 1077.499 1045.597 0.089394 0.036832 0.035836 57(1) 34(1) 1034.983 1016.305 0.089353 0.036864 0.035841 57(1) 35(1) 1027.666 1007.420 0.089516 0.036826 0.035832 57(1) 36(1) 1008.294 986.780 0.089435 0.036830 0.035821 57(1) 37(1) 985.315 966.607 0.089410 0.036833 0.035849 57(1) 38(1) 917.717 895.810 0.089548 0.036824 0.035822 57(1) 39(1) 904.889 882.831 0.089348 0.036830 0.035829 57(1) 40(1) 897.021 877.749 0.089288 0.036830 0.035806 57(1) 41(1) 836.589 820.586 0.089422 0.036789 0.035819 57(1) 42(1) 772.899 755.490 0.089520 0.036789 0.035809 57(1) 43(1) 766.196 752.398 0.089423 0.036792 0.035796 57(1) 44(1) 752.690 734.651 0.089205 0.036819 0.035796 57(1) 45(1) 706.784 694.291 0.089367 0.036802 0.035798 57(1) 46(1) 645.482 632.792 0.089409 0.036792 0.035787 57(1) 47(1) 549.256 543.015 0.089455 0.036837 0.035846 57(1) 48(1) 494.946 485.186 0.089270 0.036876 0.035837 57(1) 49(1) 369.869 361.794 0.089717 0.036793 0.035832 57(1) 50(1) 330.941 319.924 0.089237 0.036864 0.035813 57(1) 51(1) 311.429 301.893 0.089471 0.036836 0.035833 57(1) 52(1) 308.770 300.998 0.089711 0.036787 0.035816 57(1) 53(1) 259.428 254.742 0.089421 0.036848 0.035844 57(1) 54(1) 223.158 223.280 0.089432 0.036828 0.035838 57(1) 55(1) 169.816 165.920 0.089602 0.036849 0.035862 57(1) 56(1) 129.339 126.108 0.089635 0.036857 0.035842 ================================================== Thermodynamic properties and Partition Functions ================================================== ZPE(harm) = 0.47252D+03 kJ/mol ZPE(anh)= 0.46642D+03 kJ/mol Input values of T(K) and P(atm): 298.15 1.00 Harmonic value SPT anharmonic value Qvib 0.98243D-80 0.15500D-78 QZvib 0.59384D+03 0.80039D+03 Energy 0.49867D+03 0.49290D+03 kJ/mol Enthalpy 0.50115D+03 0.49538D+03 kJ/mol Entropy 0.40699D+03 0.41058D+03 J/(mol K) Sp.Heat(V) 0.15402D+03 0.15653D+03 J/(mol K) Sp.Heat(P) 0.16233D+03 0.16484D+03 J/(mol K) T = 298.15 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.98243D-80 0.15500D-78 QZvib 0.59384D+03 0.80039D+03 Energy 0.49867D+03 0.49290D+03 kJ/mol Enthalpy 0.50115D+03 0.49538D+03 kJ/mol Entropy 0.40699D+03 0.41058D+03 J/(mol K) Sp.Heat(V) 0.15402D+03 0.15653D+03 J/(mol K) Sp.Heat(P) 0.16233D+03 0.16484D+03 J/(mol K) T = 500.00 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.46412D-44 0.29869D-43 QZvib 0.10694D+06 0.15873D+06 Energy 0.53896D+03 0.53388D+03 kJ/mol Enthalpy 0.54311D+03 0.53804D+03 kJ/mol Entropy 0.51252D+03 0.51785D+03 J/(mol K) Sp.Heat(V) 0.24117D+03 0.24520D+03 J/(mol K) Sp.Heat(P) 0.24948D+03 0.25351D+03 J/(mol K) T = 1000.00 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.62026D-14 0.24086D-13 QZvib 0.29774D+11 0.55525D+11 Energy 0.69410D+03 0.69142D+03 kJ/mol Enthalpy 0.70241D+03 0.69973D+03 kJ/mol Entropy 0.72851D+03 0.73711D+03 J/(mol K) Sp.Heat(V) 0.36275D+03 0.36792D+03 J/(mol K) Sp.Heat(P) 0.37107D+03 0.37623D+03 J/(mol K) T = 1500.00 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.62442D-01 0.22739D+00 QZvib 0.17769D+16 0.39681D+16 Energy 0.89142D+03 0.89114D+03 kJ/mol Enthalpy 0.90389D+03 0.90362D+03 kJ/mol Entropy 0.89112D+03 0.90168D+03 J/(mol K) Sp.Heat(V) 0.41990D+03 0.42417D+03 J/(mol K) Sp.Heat(P) 0.42822D+03 0.43248D+03 J/(mol K) T = 2000.00 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.10684D+08 0.39376D+08 QZvib 0.23408D+20 0.59786D+20 Energy 0.11094D+04 0.11110D+04 kJ/mol Enthalpy 0.11260D+04 0.11276D+04 kJ/mol Entropy 0.10187D+04 0.10304D+04 J/(mol K) Sp.Heat(V) 0.44902D+03 0.45214D+03 J/(mol K) Sp.Heat(P) 0.45734D+03 0.46045D+03 J/(mol K) ================================================== Anharmonic Transition Moments ================================================== ## DEPERTURBED TRANSITIONS MOMENTS ## Electric dipole : Fundamental Bands ------------------------------------------------------------------------ Mode(n) X Y Z 1(1) 0.476989D-02 0.196712D-01 -0.122025D-01 2(1) 0.259884D-02 0.305503D-02 -0.208697D-01 3(1) -0.272562D-02 0.118000D-02 -0.894242D-02 4(1) -0.193560D-01 -0.954700D-02 -0.142350D-01 5(1) 0.219334D-01 -0.312123D-01 0.152032D-02 6(1) 0.313094D-01 0.243255D-01 -0.692959D-02 7(1) -0.137512D-02 -0.132435D-01 0.967136D-03 8(1) 0.201643D-01 0.642216D-02 -0.183468D-02 9(1) 0.219152D-01 -0.127072D-01 -0.649330D-02 10(1) -0.250436D-01 0.447021D-02 -0.608488D-02 11(1) 0.593696D-02 -0.589269D-02 -0.186282D-01 12(1) -0.190625D-01 0.970695D-02 0.116373D-01 13(1) 0.665770D-02 0.541269D-02 0.215006D-02 14(1) 0.574923D-02 0.131322D-01 0.239793D-03 15(1) 0.691493D-02 0.351192D-02 -0.453449D-02 16(1) 0.464475D-02 -0.439518D-02 0.134240D-01 17(1) 0.278664D-02 -0.210151D-02 0.103806D-01 18(1) 0.421743D-02 -0.428000D-02 0.679403D-03 19(1) -0.559458D-02 0.967003D-02 0.576494D-02 20(1) 0.944699D-03 0.142182D-01 0.777934D-02 21(1) 0.550390D-03 0.312790D-02 0.561559D-02 22(1) -0.514293D-02 -0.240965D-02 -0.155263D-02 23(1) 0.380438D-02 -0.713660D-02 -0.113426D-02 24(1) 0.786157D-04 -0.111649D-02 -0.511363D-02 25(1) 0.112220D-01 0.868225D-02 -0.292774D-02 26(1) -0.122873D-01 0.185506D-02 -0.358529D-02 27(1) -0.633586D-02 -0.503993D-02 -0.405576D-03 28(1) -0.103831D-02 -0.465373D-02 -0.123854D-03 29(1) -0.240338D-02 0.815850D-02 0.955425D-02 30(1) 0.440176D-01 0.114554D-01 -0.647906D-03 31(1) -0.516619D-02 0.149497D-01 -0.176615D-01 32(1) -0.321067D-01 0.947067D-02 0.181306D-02 33(1) 0.233288D-01 0.107054D-01 0.996751D-03 34(1) 0.111218D-01 0.621269D-02 0.169376D-02 35(1) -0.462429D-02 -0.860635D-02 0.252418D-02 36(1) 0.266277D-02 0.378312D-02 0.619207D-02 37(1) 0.747900D-03 -0.693958D-02 -0.222768D-02 38(1) -0.338389D-02 0.340903D-01 -0.136425D-01 39(1) 0.646257D-02 0.559979D-02 -0.151083D-01 40(1) 0.518648D-02 0.351496D-01 -0.764570D-01 41(1) -0.560366D-01 -0.494811D-01 -0.325970D-02 42(1) -0.109848D-02 -0.226829D-01 0.190642D-02 43(1) -0.380640D-01 -0.391472D-02 -0.224356D-01 44(1) 0.563680D-01 -0.358034D-01 -0.107198D-01 45(1) -0.319892D-02 -0.190440D-01 -0.228575D-01 46(1) -0.183182D-01 -0.532609D-02 -0.547852D-02 47(1) -0.360765D-02 -0.177787D-02 -0.163893D-01 48(1) 0.519132D-01 -0.727910D-02 0.373734D-02 49(1) 0.582885D-02 -0.273274D-01 -0.240273D-01 50(1) -0.136724D-01 -0.918628D-02 -0.167302D-01 51(1) 0.178053D-01 0.412670D-02 0.647629D-02 52(1) -0.281027D-01 0.924013D-02 -0.142147D-01 53(1) 0.901466D-02 -0.240904D-01 -0.161856D-01 54(1) 0.206746D-01 -0.723038D-03 0.427579D-02 55(1) 0.126362D-01 -0.548327D-02 0.220037D-02 56(1) -0.204780D-01 0.174494D-02 -0.913560D-02 57(1) 0.445800D-02 0.576685D-02 0.544014D-02 Electric dipole : Overtones ------------------------------------------------------------------------ Mode(n) X Y Z 1(2) -0.104287D-02 -0.391042D-03 0.133321D-02 2(2) -0.611311D-03 0.106995D-02 0.188168D-02 3(2) -0.567936D-04 -0.139417D-02 -0.159268D-02 4(2) -0.173705D-02 0.142544D-02 -0.187161D-03 5(2) 0.203429D-02 0.398360D-03 0.792302D-04 6(2) 0.208497D-02 0.381766D-03 0.498654D-04 7(2) -0.725895D-03 -0.728068D-03 -0.178319D-02 8(2) 0.907340D-03 -0.167124D-02 0.365351D-04 9(2) -0.181220D-03 0.171722D-03 -0.157353D-03 10(2) 0.119080D-03 0.157113D-02 0.907983D-05 11(2) 0.758328D-03 -0.171404D-04 0.329276D-03 12(2) -0.189810D-03 0.278389D-03 -0.907572D-03 13(2) -0.820969D-04 0.434998D-03 -0.948142D-03 14(2) 0.218171D-02 0.148851D-02 0.329689D-02 15(2) -0.696513D-02 -0.513429D-02 -0.702087D-03 16(2) 0.484717D-02 0.511564D-03 -0.180167D-01 17(2) -0.116676D-01 -0.792955D-03 -0.451242D-02 18(2) -0.167966D-03 0.199436D-02 0.419630D-02 19(2) -0.987210D-04 0.298775D-02 0.239953D-02 20(2) 0.156276D-02 -0.287020D-02 0.136627D-02 21(2) -0.461971D-02 0.224522D-02 0.100681D-02 22(2) -0.642007D-03 -0.484658D-03 0.344538D-03 23(2) -0.267987D-02 -0.718720D-03 -0.354579D-05 24(2) -0.417357D-03 -0.295993D-03 0.854324D-04 25(2) -0.868955D-03 -0.150722D-03 0.327540D-04 26(2) 0.309126D-03 -0.409008D-03 -0.991266D-04 27(2) 0.596856D-03 -0.499286D-03 -0.412195D-03 28(2) -0.115735D-02 -0.294759D-03 0.108556D-03 29(2) 0.476486D-03 -0.763826D-04 0.577742D-04 30(2) 0.133530D-02 0.227320D-03 0.598426D-04 31(2) 0.106498D-02 0.137399D-03 0.204640D-04 32(2) -0.473294D-03 0.112125D-03 0.270949D-03 33(2) 0.168355D-03 0.217377D-03 0.733140D-04 34(2) -0.869965D-03 -0.821108D-03 -0.821761D-03 35(2) -0.362193D-03 0.630577D-03 -0.122656D-02 36(2) 0.114163D-04 0.327694D-04 -0.257907D-04 37(2) 0.560493D-03 -0.324989D-04 0.321033D-04 38(2) 0.117329D-02 0.993743D-04 -0.108369D-03 39(2) -0.512110D-04 0.299476D-03 0.400489D-04 40(2) 0.119926D-02 0.968742D-03 -0.125916D-02 41(2) 0.146401D-02 0.179857D-02 -0.166708D-02 42(2) -0.415551D-02 0.217260D-02 0.255739D-02 43(2) 0.203077D-02 -0.733091D-03 0.314554D-02 44(2) -0.185849D-02 0.232191D-03 0.150871D-02 45(2) -0.260052D-02 -0.285331D-02 0.848756D-03 46(2) -0.197947D-02 -0.124264D-02 0.273960D-03 47(2) -0.122741D-02 -0.145588D-02 0.243307D-03 48(2) -0.918828D-03 -0.314981D-02 0.161683D-02 49(2) 0.124235D-02 -0.191411D-02 -0.231732D-02 50(2) 0.695767D-03 -0.786755D-04 -0.450054D-03 51(2) 0.300785D-02 -0.273522D-03 0.320450D-03 52(2) -0.101930D-03 0.524923D-03 0.596328D-04 53(2) -0.974349D-03 0.781224D-03 -0.400804D-03 54(2) -0.103743D-02 -0.594015D-04 -0.100554D-02 55(2) -0.227967D-03 0.160001D-02 0.381958D-03 56(2) 0.153846D-03 0.870106D-03 0.205131D-03 57(2) -0.218479D-03 -0.578990D-03 -0.768994D-03 Electric dipole : Combination Bands ------------------------------------------------------------------------ Mode(n) Mode(n) X Y Z 2(1) 1(1) 0.286297D-04 0.863663D-04 -0.247178D-04 3(1) 1(1) 0.118985D-04 -0.626816D-04 -0.129322D-03 3(1) 2(1) 0.103332D-03 -0.298326D-03 -0.453116D-03 4(1) 1(1) -0.130032D-02 -0.779930D-03 -0.467496D-03 4(1) 2(1) 0.335549D-04 0.425493D-04 -0.957125D-04 4(1) 3(1) -0.319764D-06 0.144447D-03 0.128435D-03 5(1) 1(1) -0.264561D-04 0.739207D-05 0.509385D-04 5(1) 2(1) -0.387787D-03 0.168166D-04 0.433417D-03 5(1) 3(1) -0.424656D-03 -0.302158D-03 -0.603013D-03 5(1) 4(1) 0.613048D-04 -0.235294D-04 -0.994489D-06 6(1) 1(1) 0.291505D-05 -0.366479D-04 0.243684D-04 6(1) 2(1) 0.169550D-03 0.575349D-04 0.135052D-03 6(1) 3(1) -0.304924D-03 -0.354408D-04 0.543671D-04 6(1) 4(1) 0.246102D-04 0.132240D-04 0.164931D-04 6(1) 5(1) 0.642761D-04 -0.650578D-03 -0.165179D-02 7(1) 1(1) 0.265827D-04 0.403275D-04 0.978937D-03 7(1) 2(1) -0.540060D-05 -0.268424D-04 0.109541D-04 7(1) 3(1) 0.488057D-04 0.613148D-06 -0.333625D-04 7(1) 4(1) 0.368985D-04 -0.703378D-03 -0.311920D-03 7(1) 5(1) -0.129320D-03 -0.383745D-04 -0.753722D-05 7(1) 6(1) 0.613342D-04 0.106998D-03 0.586664D-04 8(1) 1(1) 0.238969D-05 -0.305658D-05 0.173284D-05 8(1) 2(1) 0.265082D-04 -0.514302D-04 0.626221D-04 8(1) 3(1) 0.452025D-03 -0.101738D-02 0.110525D-02 8(1) 4(1) -0.223766D-04 0.253622D-04 -0.454333D-04 8(1) 5(1) 0.912027D-03 -0.348756D-03 0.448519D-04 8(1) 6(1) 0.929764D-03 -0.701356D-04 -0.224839D-03 8(1) 7(1) 0.329253D-04 -0.523844D-04 0.627243D-05 9(1) 1(1) 0.197698D-03 -0.564791D-03 0.217478D-03 9(1) 2(1) 0.695080D-04 -0.424390D-05 -0.115109D-03 9(1) 3(1) -0.327313D-04 0.757800D-04 -0.283100D-04 9(1) 4(1) 0.110266D-02 0.151643D-03 0.820149D-03 9(1) 5(1) -0.571779D-04 -0.968777D-04 -0.589094D-04 9(1) 6(1) 0.480154D-04 0.690778D-04 0.221939D-04 9(1) 7(1) -0.317217D-03 -0.508668D-03 0.138864D-03 9(1) 8(1) -0.153234D-05 0.108346D-03 -0.105467D-04 10(1) 1(1) 0.201838D-04 -0.325177D-04 -0.224296D-04 10(1) 2(1) -0.219002D-03 0.632603D-03 -0.101361D-02 10(1) 3(1) -0.353675D-04 -0.585349D-04 0.257885D-03 10(1) 4(1) 0.737435D-04 0.163767D-04 0.809754D-04 10(1) 5(1) 0.936694D-03 0.810141D-03 -0.263630D-03 10(1) 6(1) -0.316814D-03 -0.993389D-03 0.871150D-06 10(1) 7(1) -0.156457D-03 -0.274855D-03 -0.151221D-03 10(1) 8(1) 0.137296D-03 -0.676122D-04 -0.118822D-03 10(1) 9(1) -0.317524D-04 0.122301D-04 0.212676D-04 11(1) 1(1) -0.153071D-04 0.110778D-04 -0.274083D-04 11(1) 2(1) 0.227981D-03 -0.618425D-03 -0.193551D-03 11(1) 3(1) -0.120648D-03 0.250315D-03 0.255112D-03 11(1) 4(1) -0.455530D-04 0.128064D-04 -0.272089D-04 11(1) 5(1) 0.848602D-03 0.376612D-03 -0.503395D-03 11(1) 6(1) 0.792911D-03 -0.135136D-02 0.674733D-03 11(1) 7(1) 0.228349D-04 0.650017D-04 0.127097D-04 11(1) 8(1) 0.414627D-03 -0.684465D-04 -0.273827D-03 11(1) 9(1) 0.127836D-04 -0.510302D-04 0.124739D-05 11(1) 10(1) 0.986956D-03 -0.649492D-03 0.690869D-03 12(1) 1(1) 0.210415D-03 0.732477D-04 0.102396D-03 12(1) 2(1) -0.946642D-04 0.489408D-04 0.175686D-03 12(1) 3(1) 0.610029D-04 0.336175D-03 0.430873D-03 12(1) 4(1) 0.370281D-03 -0.230504D-03 0.270802D-03 12(1) 5(1) 0.384333D-03 -0.353784D-03 0.101554D-02 12(1) 6(1) -0.370504D-03 -0.472041D-03 0.256142D-03 12(1) 7(1) -0.848024D-03 -0.136515D-02 0.180495D-03 12(1) 8(1) 0.340355D-04 -0.973293D-04 -0.179063D-03 12(1) 9(1) -0.328413D-03 0.220829D-03 -0.326689D-03 12(1) 10(1) 0.869572D-04 -0.619520D-06 -0.162635D-03 12(1) 11(1) 0.842303D-04 0.613809D-03 -0.634438D-03 13(1) 1(1) -0.174092D-03 -0.102512D-03 -0.857151D-05 13(1) 2(1) -0.115582D-03 0.263534D-03 0.100992D-03 13(1) 3(1) 0.229909D-04 0.319031D-03 0.184594D-03 13(1) 4(1) -0.275375D-03 0.163590D-03 -0.218860D-03 13(1) 5(1) 0.406704D-03 -0.373515D-03 0.112041D-02 13(1) 6(1) -0.514915D-03 -0.551575D-03 0.171052D-03 13(1) 7(1) 0.713096D-03 0.129679D-02 -0.330376D-03 13(1) 8(1) 0.160431D-04 -0.266598D-04 -0.108899D-03 13(1) 9(1) 0.253622D-03 -0.200627D-03 0.295219D-03 13(1) 10(1) 0.138610D-03 0.479299D-03 -0.166049D-03 13(1) 11(1) 0.971670D-04 0.586149D-03 -0.719621D-03 13(1) 12(1) 0.312288D-03 0.336460D-03 0.276802D-03 14(1) 1(1) -0.404581D-03 0.278329D-03 -0.152076D-02 14(1) 2(1) -0.349219D-05 0.959934D-04 0.773118D-04 14(1) 3(1) 0.230490D-04 0.391410D-04 0.884060D-05 14(1) 4(1) 0.227281D-03 0.142806D-02 0.466536D-05 14(1) 5(1) 0.105773D-04 -0.123856D-03 0.883651D-05 14(1) 6(1) 0.111871D-03 0.716956D-04 -0.883523D-05 14(1) 7(1) -0.117061D-03 -0.219758D-03 -0.614368D-03 14(1) 8(1) 0.578597D-04 -0.955313D-05 0.232122D-04 14(1) 9(1) 0.856691D-03 0.129162D-02 0.191357D-03 14(1) 10(1) -0.123016D-03 0.378534D-04 -0.784384D-04 14(1) 11(1) -0.499355D-05 -0.340037D-04 -0.777677D-04 14(1) 12(1) 0.881091D-05 -0.196689D-03 0.716857D-04 14(1) 13(1) 0.313841D-04 0.222260D-03 -0.117728D-03 15(1) 1(1) -0.253972D-03 -0.194658D-03 -0.762186D-04 15(1) 2(1) 0.444857D-04 -0.219806D-03 0.365469D-03 15(1) 3(1) 0.171549D-03 -0.179890D-03 0.335574D-03 15(1) 4(1) -0.337721D-03 0.281872D-03 -0.214427D-03 15(1) 5(1) -0.260278D-03 0.133742D-02 -0.356168D-03 15(1) 6(1) -0.148738D-02 -0.569066D-03 0.110835D-03 15(1) 7(1) -0.796065D-04 -0.180347D-03 0.531673D-04 15(1) 8(1) -0.518596D-03 0.847034D-04 -0.142806D-04 15(1) 9(1) 0.299568D-03 0.151418D-04 0.284723D-03 15(1) 10(1) 0.589924D-03 0.417499D-03 0.489767D-03 15(1) 11(1) 0.318625D-03 -0.148566D-03 0.132618D-02 15(1) 12(1) -0.268792D-03 -0.487757D-04 0.219483D-03 15(1) 13(1) -0.430560D-03 -0.158884D-04 0.242731D-03 15(1) 14(1) 0.109016D-01 -0.889789D-02 0.269259D-02 16(1) 1(1) -0.105604D-02 -0.960218D-03 0.281476D-03 16(1) 2(1) -0.483429D-04 0.156904D-03 -0.291739D-04 16(1) 3(1) -0.384903D-04 0.599248D-04 -0.130088D-03 16(1) 4(1) -0.160385D-02 0.441751D-03 -0.961654D-03 16(1) 5(1) 0.934990D-04 -0.308236D-03 0.114729D-03 16(1) 6(1) 0.328018D-03 0.814556D-04 -0.527899D-04 16(1) 7(1) -0.693474D-05 -0.524470D-03 0.410628D-03 16(1) 8(1) 0.149109D-03 -0.501129D-04 0.166203D-04 16(1) 9(1) 0.922183D-03 -0.486972D-03 0.122384D-02 16(1) 10(1) -0.758892D-04 -0.540213D-04 -0.100019D-03 16(1) 11(1) -0.237128D-04 0.149638D-04 -0.275398D-03 16(1) 12(1) 0.325448D-03 0.134930D-04 -0.607278D-04 16(1) 13(1) -0.124781D-03 0.410462D-04 -0.856783D-04 16(1) 14(1) -0.519319D-02 0.740957D-02 -0.447206D-02 16(1) 15(1) 0.813108D-02 -0.640243D-03 0.145479D-01 17(1) 1(1) 0.301440D-04 0.305271D-04 -0.325505D-04 17(1) 2(1) 0.699142D-04 -0.137842D-03 -0.176457D-03 17(1) 3(1) -0.106077D-03 0.234345D-03 0.101925D-03 17(1) 4(1) 0.637997D-04 -0.128750D-04 0.282570D-04 17(1) 5(1) 0.129355D-02 0.283912D-03 -0.110243D-03 17(1) 6(1) 0.683083D-03 -0.157958D-02 0.199200D-04 17(1) 7(1) -0.446683D-04 -0.660745D-04 -0.634755D-04 17(1) 8(1) 0.596902D-03 -0.329436D-03 -0.386503D-03 17(1) 9(1) -0.466025D-04 0.475637D-05 -0.400162D-04 17(1) 10(1) 0.952394D-03 0.407893D-03 0.558496D-03 17(1) 11(1) 0.178520D-02 -0.347922D-04 0.352090D-03 17(1) 12(1) 0.232011D-03 0.783572D-03 -0.123974D-02 17(1) 13(1) 0.378981D-03 0.100067D-02 -0.134243D-02 17(1) 14(1) -0.135842D-01 -0.383980D-02 0.294476D-01 17(1) 15(1) 0.201358D-02 0.153334D-03 0.495461D-03 17(1) 16(1) -0.104159D-01 -0.719173D-02 0.965425D-02 18(1) 1(1) -0.419565D-04 0.369339D-04 0.589854D-04 18(1) 2(1) 0.463530D-04 0.497851D-04 -0.804561D-03 18(1) 3(1) 0.218789D-03 -0.237495D-03 0.108545D-02 18(1) 4(1) -0.175921D-03 -0.596383D-04 0.274437D-04 18(1) 5(1) -0.421834D-04 -0.758604D-04 0.842099D-04 18(1) 6(1) -0.591672D-04 0.252162D-03 0.167047D-03 18(1) 7(1) -0.643209D-03 -0.136492D-02 0.155777D-03 18(1) 8(1) 0.541830D-03 -0.882202D-03 0.683994D-04 18(1) 9(1) -0.166046D-03 0.169530D-03 0.239912D-04 18(1) 10(1) -0.664330D-04 0.436621D-03 -0.918497D-06 18(1) 11(1) -0.793309D-06 -0.105441D-03 0.282411D-05 18(1) 12(1) -0.223277D-03 -0.384631D-04 -0.106049D-02 18(1) 13(1) 0.196920D-03 0.435903D-04 0.482505D-03 18(1) 14(1) -0.172312D-03 -0.267754D-03 0.268739D-03 18(1) 15(1) 0.575352D-04 0.214270D-02 0.149866D-02 18(1) 16(1) -0.394055D-03 0.159723D-04 0.974964D-03 18(1) 17(1) 0.434259D-03 -0.130216D-03 0.311574D-03 19(1) 1(1) -0.153077D-04 0.451441D-04 -0.188861D-04 19(1) 2(1) -0.405893D-04 0.129751D-03 -0.785181D-03 19(1) 3(1) -0.373739D-03 0.259135D-03 -0.137762D-02 19(1) 4(1) -0.715318D-04 -0.774201D-04 0.692958D-04 19(1) 5(1) -0.981488D-04 0.281456D-03 -0.638164D-03 19(1) 6(1) -0.326597D-03 -0.254950D-03 -0.601763D-04 19(1) 7(1) -0.372548D-03 -0.850933D-03 0.588518D-04 19(1) 8(1) -0.860934D-03 0.132587D-02 -0.161239D-04 19(1) 9(1) -0.133961D-03 0.286561D-04 -0.622147D-05 19(1) 10(1) 0.111472D-03 0.567949D-03 0.161707D-03 19(1) 11(1) 0.160363D-03 -0.544490D-03 0.792278D-03 19(1) 12(1) -0.264024D-03 -0.195874D-03 -0.967781D-04 19(1) 13(1) 0.104030D-03 -0.993950D-04 0.785692D-03 19(1) 14(1) 0.283202D-03 0.804648D-04 0.342158D-03 19(1) 15(1) -0.410470D-02 -0.188650D-02 -0.493837D-03 19(1) 16(1) 0.555002D-03 0.750106D-03 0.730745D-03 19(1) 17(1) 0.279399D-03 0.743805D-03 -0.257224D-02 19(1) 18(1) 0.256242D-03 -0.402983D-02 0.168200D-02 20(1) 1(1) -0.467322D-04 0.193301D-04 0.969504D-05 20(1) 2(1) -0.794771D-05 -0.278606D-03 0.153056D-02 20(1) 3(1) -0.112239D-03 0.310926D-04 -0.524508D-03 20(1) 4(1) -0.665764D-04 0.745935D-04 0.979638D-05 20(1) 5(1) 0.133015D-03 -0.161966D-03 0.329725D-03 20(1) 6(1) 0.173068D-03 -0.131257D-03 -0.206333D-03 20(1) 7(1) -0.491550D-03 -0.953394D-03 0.969905D-04 20(1) 8(1) 0.351448D-04 0.114600D-03 0.927364D-04 20(1) 9(1) -0.143744D-04 0.265287D-03 0.488860D-05 20(1) 10(1) -0.916577D-04 -0.129544D-02 -0.170185D-03 20(1) 11(1) -0.865207D-04 0.723701D-03 -0.568178D-03 20(1) 12(1) -0.807659D-04 0.115552D-03 -0.485691D-03 20(1) 13(1) 0.176081D-03 -0.854528D-04 0.692262D-03 20(1) 14(1) -0.199413D-03 0.300040D-03 0.368067D-03 20(1) 15(1) 0.272240D-02 -0.120368D-02 -0.783788D-03 20(1) 16(1) -0.742861D-03 0.482508D-03 0.132279D-02 20(1) 17(1) -0.481187D-03 -0.660190D-04 0.153414D-02 20(1) 18(1) -0.202852D-02 0.273639D-02 0.401438D-02 20(1) 19(1) -0.149842D-02 0.358856D-02 0.289711D-02 21(1) 1(1) -0.237195D-03 -0.162749D-02 0.113861D-02 21(1) 2(1) 0.319808D-04 0.115266D-03 -0.272249D-04 21(1) 3(1) -0.198295D-05 0.117175D-03 0.354682D-04 21(1) 4(1) 0.148340D-02 0.352477D-03 0.145468D-02 21(1) 5(1) -0.214058D-04 -0.553795D-04 0.510969D-05 21(1) 6(1) 0.724945D-04 0.192955D-05 0.122578D-04 21(1) 7(1) -0.842329D-03 -0.118651D-02 0.145877D-03 21(1) 8(1) -0.533252D-04 0.105046D-03 -0.153424D-04 21(1) 9(1) -0.201927D-02 0.100030D-02 0.665135D-03 21(1) 10(1) -0.213806D-03 -0.196321D-05 -0.389766D-04 21(1) 11(1) 0.100667D-03 -0.288869D-04 0.234212D-04 21(1) 12(1) -0.437727D-03 0.865369D-04 -0.696351D-03 21(1) 13(1) 0.366315D-03 -0.722566D-04 0.618156D-03 21(1) 14(1) -0.201018D-02 -0.274598D-02 -0.461906D-03 21(1) 15(1) -0.623070D-03 -0.133931D-04 -0.496563D-03 21(1) 16(1) -0.223041D-02 0.124368D-02 -0.243865D-02 21(1) 17(1) -0.314469D-04 -0.659177D-04 0.782118D-04 21(1) 18(1) -0.548003D-03 0.454234D-03 0.336030D-03 21(1) 19(1) 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0.141517D-03 55(1) 36(1) 0.163687D-02 0.706716D-03 -0.769433D-03 55(1) 37(1) 0.404017D-03 -0.150223D-03 -0.287212D-03 55(1) 38(1) -0.147051D-03 -0.812842D-04 -0.624459D-03 55(1) 39(1) -0.119917D-02 -0.473627D-03 -0.843115D-03 55(1) 40(1) -0.984547D-08 0.420360D-03 -0.304642D-03 55(1) 41(1) 0.111293D-02 0.408593D-03 -0.363964D-03 55(1) 42(1) 0.103429D-02 0.619205D-02 -0.978846D-02 55(1) 43(1) 0.216259D-02 0.119436D-02 -0.270735D-03 55(1) 44(1) -0.229137D-02 0.146759D-02 -0.916903D-03 55(1) 45(1) -0.361646D-02 -0.433950D-02 -0.244441D-02 55(1) 46(1) 0.154458D-01 -0.229807D-01 -0.167695D-01 55(1) 47(1) 0.104545D-02 -0.615039D-03 0.172769D-03 55(1) 48(1) -0.132495D-02 -0.343835D-03 -0.122612D-02 55(1) 49(1) -0.801426D-03 0.363503D-03 -0.709593D-03 55(1) 50(1) -0.151470D-02 -0.145587D-03 -0.307950D-03 55(1) 51(1) -0.154849D-05 -0.561276D-04 -0.110210D-03 55(1) 52(1) 0.856126D-03 -0.120133D-03 0.433820D-03 55(1) 53(1) 0.159262D-03 0.195048D-03 -0.301684D-05 55(1) 54(1) -0.884879D-03 0.594365D-03 -0.345051D-03 56(1) 1(1) 0.195285D-03 0.832335D-03 0.136745D-02 56(1) 2(1) -0.715528D-03 0.462156D-03 -0.521021D-04 56(1) 3(1) -0.365540D-03 -0.840612D-03 -0.981687D-04 56(1) 4(1) 0.108691D-02 0.827148D-03 -0.135133D-02 56(1) 5(1) 0.539594D-03 0.109455D-03 -0.236475D-03 56(1) 6(1) -0.275848D-03 0.790865D-03 -0.109733D-02 56(1) 7(1) 0.134855D-03 0.200252D-03 -0.119206D-02 56(1) 8(1) 0.459183D-04 -0.372380D-04 -0.351087D-03 56(1) 9(1) 0.109642D-02 0.234624D-02 -0.103285D-02 56(1) 10(1) -0.453060D-03 0.520836D-03 -0.494578D-03 56(1) 11(1) -0.121354D-02 -0.481437D-03 0.727792D-03 56(1) 12(1) -0.748754D-02 0.409868D-02 -0.199611D-01 56(1) 13(1) -0.266285D-02 -0.892081D-03 -0.394853D-02 56(1) 14(1) -0.311606D-03 -0.156412D-03 0.160816D-02 56(1) 15(1) -0.608104D-04 -0.288342D-03 0.180523D-04 56(1) 16(1) -0.805480D-03 -0.917266D-03 0.841851D-04 56(1) 17(1) 0.327143D-03 -0.360045D-04 -0.605791D-05 56(1) 18(1) -0.408010D-04 -0.827859D-03 0.127564D-03 56(1) 19(1) -0.285962D-03 0.163354D-03 -0.789716D-03 56(1) 20(1) -0.331309D-04 -0.409078D-03 0.371499D-03 56(1) 21(1) -0.110302D-02 -0.260031D-02 0.899148D-04 56(1) 22(1) -0.169027D-04 0.315758D-03 0.872608D-04 56(1) 23(1) 0.221557D-03 -0.608970D-04 0.127148D-04 56(1) 24(1) 0.512693D-04 0.146915D-03 0.521007D-04 56(1) 25(1) -0.202479D-04 0.191267D-03 -0.140827D-03 56(1) 26(1) -0.199922D-03 0.213464D-03 -0.321617D-03 56(1) 27(1) 0.291851D-03 0.607306D-04 -0.347468D-03 56(1) 28(1) 0.211271D-03 0.103973D-02 0.542510D-03 56(1) 29(1) 0.116862D-02 0.108134D-03 -0.263683D-03 56(1) 30(1) 0.330308D-03 -0.286763D-02 -0.453716D-02 56(1) 31(1) -0.151711D-02 -0.461623D-04 -0.251730D-03 56(1) 32(1) 0.971264D-02 0.207797D-02 0.285207D-05 56(1) 33(1) -0.522431D-04 -0.424236D-04 -0.463736D-03 56(1) 34(1) 0.232014D-02 -0.320688D-03 0.895563D-03 56(1) 35(1) 0.222485D-03 0.155003D-03 -0.865919D-03 56(1) 36(1) -0.174795D-02 -0.624965D-03 0.118737D-03 56(1) 37(1) -0.124061D-03 0.538181D-04 0.795245D-03 56(1) 38(1) -0.166847D-03 0.315939D-02 0.131725D-02 56(1) 39(1) 0.384868D-03 -0.287316D-03 -0.572072D-05 56(1) 40(1) -0.309183D-03 0.520540D-03 -0.639886D-03 56(1) 41(1) -0.471205D-02 -0.303694D-02 0.442517D-02 56(1) 42(1) -0.114145D-01 -0.143921D-01 0.284261D-02 56(1) 43(1) 0.477149D-02 -0.245057D-02 0.705739D-03 56(1) 44(1) -0.180069D-01 -0.152997D-01 -0.164801D-02 56(1) 45(1) 0.968573D-03 0.763276D-03 0.959654D-03 56(1) 46(1) -0.729904D-04 0.181250D-02 0.181373D-02 56(1) 47(1) 0.873658D-03 0.111942D-02 0.939308D-03 56(1) 48(1) 0.649271D-03 0.802823D-04 0.197979D-02 56(1) 49(1) 0.517110D-03 0.753904D-03 0.699151D-03 56(1) 50(1) 0.411259D-03 0.244166D-02 0.262192D-02 56(1) 51(1) -0.455747D-03 0.744677D-03 0.124329D-02 56(1) 52(1) -0.272289D-02 0.165447D-02 -0.129685D-02 56(1) 53(1) -0.380227D-03 -0.433167D-04 -0.279159D-03 56(1) 54(1) 0.228411D-03 -0.520393D-03 0.705459D-03 56(1) 55(1) -0.189539D-03 -0.101984D-02 0.441995D-03 57(1) 1(1) -0.673086D-03 0.924948D-03 0.707180D-03 57(1) 2(1) 0.738349D-03 -0.427498D-03 -0.215678D-03 57(1) 3(1) 0.472678D-03 0.731240D-03 0.326072D-05 57(1) 4(1) 0.478133D-03 0.151971D-03 -0.514448D-03 57(1) 5(1) -0.102999D-02 -0.260999D-03 0.351821D-03 57(1) 6(1) 0.428849D-03 -0.122585D-02 0.114004D-02 57(1) 7(1) 0.865474D-03 0.919672D-03 -0.995435D-03 57(1) 8(1) -0.360324D-02 0.144747D-02 -0.101835D-01 57(1) 9(1) 0.409832D-03 -0.147957D-03 0.215817D-03 57(1) 10(1) 0.966420D-03 0.567123D-03 -0.115316D-02 57(1) 11(1) 0.709223D-03 0.127691D-03 0.113064D-03 57(1) 12(1) -0.671356D-04 0.402243D-02 -0.347807D-03 57(1) 13(1) -0.594327D-03 0.309408D-02 -0.733657D-05 57(1) 14(1) -0.355234D-03 0.139271D-03 0.861816D-03 57(1) 15(1) -0.119611D-03 -0.146800D-03 0.214172D-03 57(1) 16(1) -0.112263D-03 -0.533906D-03 -0.164759D-03 57(1) 17(1) -0.356470D-03 0.552906D-05 -0.183169D-04 57(1) 18(1) -0.174042D-03 0.141784D-04 -0.572453D-04 57(1) 19(1) 0.241594D-03 -0.306628D-03 0.225058D-03 57(1) 20(1) 0.439564D-03 0.157559D-04 -0.219256D-03 57(1) 21(1) -0.110950D-03 -0.134380D-02 0.435733D-03 57(1) 22(1) -0.168016D-03 0.624808D-04 -0.273242D-03 57(1) 23(1) -0.402181D-03 -0.931067D-04 -0.743069D-04 57(1) 24(1) 0.286418D-03 0.768383D-04 0.134030D-03 57(1) 25(1) 0.205154D-03 -0.638959D-03 0.120193D-03 57(1) 26(1) -0.124443D-03 -0.502463D-03 0.370921D-03 57(1) 27(1) 0.559283D-03 -0.283671D-03 -0.109958D-03 57(1) 28(1) 0.650509D-03 0.219219D-03 0.250380D-03 57(1) 29(1) -0.671411D-03 0.497663D-03 0.105081D-03 57(1) 30(1) 0.543752D-03 -0.900550D-03 0.943261D-03 57(1) 31(1) 0.979509D-03 -0.288234D-03 0.566405D-03 57(1) 32(1) -0.529211D-03 -0.305044D-03 -0.530518D-04 57(1) 33(1) 0.172805D-03 -0.667423D-03 0.693105D-03 57(1) 34(1) 0.667744D-03 0.190096D-03 0.771787D-03 57(1) 35(1) -0.180820D-01 0.842384D-02 0.208937D-03 57(1) 36(1) -0.922284D-03 0.327087D-03 0.488943D-04 57(1) 37(1) -0.272241D-03 0.898178D-04 -0.947102D-03 57(1) 38(1) -0.247125D-03 0.494866D-03 0.765854D-03 57(1) 39(1) -0.399609D-04 -0.673915D-03 0.925675D-05 57(1) 40(1) 0.104442D-02 -0.230900D-03 0.233508D-03 57(1) 41(1) 0.228365D-02 -0.336816D-02 0.956424D-02 57(1) 42(1) -0.101599D-01 -0.823864D-02 -0.201635D-02 57(1) 43(1) 0.381391D-03 -0.159083D-02 -0.438582D-03 57(1) 44(1) 0.559216D-02 0.522719D-03 0.793624D-04 57(1) 45(1) -0.117139D-01 0.163722D-01 0.117897D-01 57(1) 46(1) 0.321091D-03 0.536190D-02 0.602512D-02 57(1) 47(1) 0.284550D-03 -0.427807D-03 -0.302068D-03 57(1) 48(1) 0.355081D-02 -0.655927D-03 0.206398D-03 57(1) 49(1) -0.112267D-02 0.125754D-02 0.111050D-02 57(1) 50(1) 0.284428D-03 -0.429117D-02 -0.371123D-02 57(1) 51(1) 0.481563D-03 0.103582D-03 -0.161095D-03 57(1) 52(1) 0.261421D-02 -0.560144D-03 0.146848D-02 57(1) 53(1) 0.156967D-03 -0.380931D-03 0.327071D-03 57(1) 54(1) 0.796561D-03 -0.243217D-03 -0.102340D-03 57(1) 55(1) 0.269228D-03 -0.628486D-03 0.136816D-03 57(1) 56(1) 0.267592D-03 0.440502D-03 0.357617D-03 ## AFTER VARIATIONAL CORRECTION Electric dipole : Fundamental Bands ------------------------------------------------------------------------ Mode(n) X Y Z 1(1) -0.210149D-02 0.255631D-01 -0.780206D-02 2(1) 0.954575D-02 0.148064D-01 -0.222515D-01 3(1) -0.223006D-01 0.655256D-02 -0.154514D-01 4(1) -0.217908D-01 -0.838309D-02 -0.139606D-01 5(1) 0.218461D-01 -0.190495D-01 -0.895844D-02 6(1) -0.158681D-01 -0.179239D-01 0.404668D-02 7(1) -0.899908D-02 0.701891D-03 -0.559920D-02 8(1) -0.157976D-01 -0.377708D-02 0.456685D-02 9(1) 0.215707D-01 -0.506398D-02 -0.143284D-01 10(1) 0.184970D-01 -0.136561D-01 0.426073D-02 11(1) 0.192299D-01 -0.750678D-02 -0.166337D-01 12(1) 0.835741D-02 -0.697352D-02 -0.835224D-02 13(1) -0.445179D-02 -0.103188D-01 -0.552926D-02 14(1) 0.389649D-02 0.138142D-01 -0.787254D-02 15(1) 0.614465D-05 -0.201246D-02 -0.964725D-02 16(1) 0.934952D-02 0.270430D-02 0.675048D-02 17(1) 0.278664D-02 -0.210151D-02 0.103806D-01 18(1) 0.421743D-02 -0.428000D-02 0.679403D-03 19(1) -0.559458D-02 0.967003D-02 0.576494D-02 20(1) 0.944699D-03 0.142182D-01 0.777934D-02 21(1) 0.550390D-03 0.312790D-02 0.561559D-02 22(1) -0.613343D-02 -0.196865D-02 -0.165998D-02 23(1) 0.372744D-02 -0.709300D-02 -0.122364D-02 24(1) 0.786157D-04 -0.111649D-02 -0.511363D-02 25(1) 0.104235D-01 0.836959D-02 -0.265971D-02 26(1) -0.122873D-01 0.185506D-02 -0.358529D-02 27(1) -0.633586D-02 -0.503993D-02 -0.405576D-03 28(1) -0.103831D-02 -0.465373D-02 -0.123854D-03 29(1) -0.254361D-02 0.765912D-02 0.935695D-02 30(1) 0.316934D-01 0.789981D-02 0.136537D-03 31(1) -0.516619D-02 0.149497D-01 -0.176615D-01 32(1) -0.297543D-01 0.843092D-02 0.257443D-02 33(1) 0.233288D-01 0.107054D-01 0.996751D-03 34(1) 0.164296D-01 0.695565D-02 0.812538D-03 35(1) 0.350324D-02 -0.857933D-02 0.161683D-02 36(1) 0.241174D-02 0.291068D-02 0.371063D-02 37(1) 0.747900D-03 -0.693958D-02 -0.222768D-02 38(1) -0.338389D-02 0.340903D-01 -0.136425D-01 39(1) 0.646257D-02 0.559979D-02 -0.151083D-01 40(1) 0.518648D-02 0.351496D-01 -0.764570D-01 41(1) -0.560366D-01 -0.494811D-01 -0.325970D-02 42(1) -0.623407D-03 -0.222005D-01 -0.590813D-02 43(1) -0.380640D-01 -0.391472D-02 -0.224356D-01 44(1) 0.472923D-01 -0.254985D-01 -0.767254D-02 45(1) -0.319892D-02 -0.190440D-01 -0.228575D-01 46(1) -0.168113D-01 -0.532870D-02 -0.516689D-02 47(1) -0.294701D-02 -0.186387D-02 -0.161124D-01 48(1) 0.519132D-01 -0.727910D-02 0.373734D-02 49(1) 0.582885D-02 -0.273274D-01 -0.240273D-01 50(1) -0.383736D-02 -0.647111D-02 -0.153778D-01 51(1) 0.330090D-01 0.570028D-02 0.166211D-01 52(1) -0.249954D-01 0.127573D-01 -0.817328D-02 53(1) 0.116374D-01 -0.234893D-01 -0.138364D-01 54(1) 0.146544D-01 0.192496D-02 0.746198D-02 55(1) 0.882000D-02 -0.297846D-02 0.281810D-02 56(1) -0.110050D-01 0.380931D-02 -0.440532D-02 57(1) 0.110974D-01 0.425269D-02 0.824843D-02 Electric dipole : Overtones ------------------------------------------------------------------------ Mode(n) X Y Z 1(2) 0.608513D-04 -0.104071D-02 0.129788D-02 2(2) -0.611311D-03 0.106995D-02 0.188168D-02 3(2) -0.384961D-03 -0.144735D-02 -0.155792D-02 4(2) -0.198237D-02 0.106179D-02 0.610199D-03 5(2) 0.254085D-03 0.189273D-03 0.188036D-03 6(2) 0.216297D-02 0.496195D-03 -0.294403D-03 7(2) -0.906791D-04 0.235541D-03 -0.184598D-02 8(2) 0.114390D-02 -0.178345D-02 0.247189D-04 9(2) -0.181220D-03 0.171722D-03 -0.157353D-03 10(2) 0.963764D-03 -0.661542D-03 0.553436D-03 11(2) 0.185824D-02 0.111931D-02 0.844485D-03 12(2) 0.165749D-04 0.562774D-03 0.498172D-03 13(2) 0.228359D-03 -0.812925D-03 -0.297114D-03 14(2) 0.622423D-02 0.407400D-02 0.656610D-02 15(2) -0.617054D-02 0.211162D-02 0.224022D-02 16(2) -0.993988D-02 -0.609266D-04 0.676914D-02 17(2) 0.224396D-01 0.189475D-01 0.312373D-02 18(2) -0.408418D-03 0.706065D-03 0.197531D-02 19(2) -0.627799D-03 0.427147D-02 0.348987D-02 20(2) 0.138537D-02 -0.154860D-02 0.302527D-02 21(2) 0.565001D-02 -0.227138D-02 -0.299328D-02 22(2) 0.133942D-02 0.129041D-03 0.256199D-03 23(2) -0.240828D-02 -0.857205D-03 0.230394D-03 24(2) -0.417357D-03 -0.295993D-03 0.854324D-04 25(2) -0.868955D-03 -0.150722D-03 0.327540D-04 26(2) 0.902841D-04 -0.217171D-03 0.453405D-04 27(2) 0.666067D-03 -0.607791D-03 -0.421515D-03 28(2) -0.115735D-02 -0.294759D-03 0.108556D-03 29(2) 0.476486D-03 -0.763826D-04 0.577742D-04 30(2) 0.133530D-02 0.227320D-03 0.598426D-04 31(2) 0.106498D-02 0.137399D-03 0.204640D-04 32(2) -0.473294D-03 0.112125D-03 0.270949D-03 33(2) 0.168355D-03 0.217377D-03 0.733140D-04 34(2) -0.869965D-03 -0.821108D-03 -0.821761D-03 35(2) -0.362193D-03 0.630577D-03 -0.122656D-02 36(2) 0.114163D-04 0.327694D-04 -0.257907D-04 37(2) 0.560493D-03 -0.324989D-04 0.321033D-04 38(2) 0.117329D-02 0.993743D-04 -0.108369D-03 39(2) -0.512110D-04 0.299476D-03 0.400489D-04 40(2) 0.119926D-02 0.968742D-03 -0.125916D-02 41(2) 0.146401D-02 0.179857D-02 -0.166708D-02 42(2) -0.415551D-02 0.217260D-02 0.255739D-02 43(2) 0.203077D-02 -0.733091D-03 0.314554D-02 44(2) -0.185849D-02 0.232191D-03 0.150871D-02 45(2) -0.260052D-02 -0.285331D-02 0.848756D-03 46(2) -0.175157D-02 -0.188967D-02 -0.644745D-03 47(2) -0.122741D-02 -0.145588D-02 0.243307D-03 48(2) -0.918828D-03 -0.314981D-02 0.161683D-02 49(2) 0.124235D-02 -0.191411D-02 -0.231732D-02 50(2) 0.695767D-03 -0.786755D-04 -0.450054D-03 51(2) 0.300785D-02 -0.273522D-03 0.320450D-03 52(2) -0.101930D-03 0.524923D-03 0.596328D-04 53(2) -0.974349D-03 0.781224D-03 -0.400804D-03 54(2) -0.103743D-02 -0.594015D-04 -0.100554D-02 55(2) -0.227967D-03 0.160001D-02 0.381958D-03 56(2) 0.153846D-03 0.870106D-03 0.205131D-03 57(2) -0.218479D-03 -0.578990D-03 -0.768994D-03 Electric dipole : Combination Bands ------------------------------------------------------------------------ Mode(n) Mode(n) X Y Z 2(1) 1(1) 0.286297D-04 0.863663D-04 -0.247178D-04 3(1) 1(1) 0.118985D-04 -0.626816D-04 -0.129322D-03 3(1) 2(1) 0.103332D-03 -0.298326D-03 -0.453116D-03 4(1) 1(1) -0.130032D-02 -0.779930D-03 -0.467496D-03 4(1) 2(1) 0.335549D-04 0.425493D-04 -0.957125D-04 4(1) 3(1) -0.319764D-06 0.144447D-03 0.128435D-03 5(1) 1(1) -0.264561D-04 0.739207D-05 0.509385D-04 5(1) 2(1) -0.387787D-03 0.168166D-04 0.433417D-03 5(1) 3(1) -0.424656D-03 -0.302158D-03 -0.603013D-03 5(1) 4(1) 0.613048D-04 -0.235294D-04 -0.994489D-06 6(1) 1(1) 0.291505D-05 -0.366479D-04 0.243684D-04 6(1) 2(1) 0.169550D-03 0.575349D-04 0.135052D-03 6(1) 3(1) -0.304924D-03 -0.354408D-04 0.543671D-04 6(1) 4(1) 0.246102D-04 0.132240D-04 0.164931D-04 6(1) 5(1) 0.642761D-04 -0.650578D-03 -0.165179D-02 7(1) 1(1) 0.265827D-04 0.403275D-04 0.978937D-03 7(1) 2(1) -0.540060D-05 -0.268424D-04 0.109541D-04 7(1) 3(1) 0.488057D-04 0.613148D-06 -0.333625D-04 7(1) 4(1) 0.368985D-04 -0.703378D-03 -0.311920D-03 7(1) 5(1) -0.129320D-03 -0.383745D-04 -0.753722D-05 7(1) 6(1) 0.613342D-04 0.106998D-03 0.586664D-04 8(1) 1(1) 0.238969D-05 -0.305658D-05 0.173284D-05 8(1) 2(1) 0.265082D-04 -0.514302D-04 0.626221D-04 8(1) 3(1) 0.452025D-03 -0.101738D-02 0.110525D-02 8(1) 4(1) -0.223766D-04 0.253622D-04 -0.454333D-04 8(1) 5(1) 0.912027D-03 -0.348756D-03 0.448519D-04 8(1) 6(1) 0.929764D-03 -0.701356D-04 -0.224839D-03 8(1) 7(1) 0.329253D-04 -0.523844D-04 0.627243D-05 9(1) 1(1) 0.197698D-03 -0.564791D-03 0.217478D-03 9(1) 2(1) 0.695080D-04 -0.424390D-05 -0.115109D-03 9(1) 3(1) -0.327313D-04 0.757800D-04 -0.283100D-04 9(1) 4(1) 0.110266D-02 0.151643D-03 0.820149D-03 9(1) 5(1) -0.571779D-04 -0.968777D-04 -0.589094D-04 9(1) 6(1) 0.480154D-04 0.690778D-04 0.221939D-04 9(1) 7(1) -0.317217D-03 -0.508668D-03 0.138864D-03 9(1) 8(1) -0.153234D-05 0.108346D-03 -0.105467D-04 10(1) 1(1) 0.201838D-04 -0.325177D-04 -0.224296D-04 10(1) 2(1) -0.219002D-03 0.632603D-03 -0.101361D-02 10(1) 3(1) -0.353675D-04 -0.585349D-04 0.257885D-03 10(1) 4(1) 0.737435D-04 0.163767D-04 0.809754D-04 10(1) 5(1) 0.936694D-03 0.810141D-03 -0.263630D-03 10(1) 6(1) -0.316814D-03 -0.993389D-03 0.871150D-06 10(1) 7(1) -0.156457D-03 -0.274855D-03 -0.151221D-03 10(1) 8(1) 0.137296D-03 -0.676122D-04 -0.118822D-03 10(1) 9(1) -0.317524D-04 0.122301D-04 0.212676D-04 11(1) 1(1) -0.153071D-04 0.110778D-04 -0.274083D-04 11(1) 2(1) 0.227981D-03 -0.618425D-03 -0.193551D-03 11(1) 3(1) -0.120648D-03 0.250315D-03 0.255112D-03 11(1) 4(1) -0.455530D-04 0.128064D-04 -0.272089D-04 11(1) 5(1) 0.848602D-03 0.376612D-03 -0.503395D-03 11(1) 6(1) 0.792911D-03 -0.135136D-02 0.674733D-03 11(1) 7(1) 0.228349D-04 0.650017D-04 0.127097D-04 11(1) 8(1) 0.414627D-03 -0.684465D-04 -0.273827D-03 11(1) 9(1) 0.127836D-04 -0.510302D-04 0.124739D-05 11(1) 10(1) 0.986956D-03 -0.649492D-03 0.690869D-03 12(1) 1(1) 0.210415D-03 0.732477D-04 0.102396D-03 12(1) 2(1) -0.946642D-04 0.489408D-04 0.175686D-03 12(1) 3(1) 0.610029D-04 0.336175D-03 0.430873D-03 12(1) 4(1) 0.370281D-03 -0.230504D-03 0.270802D-03 12(1) 5(1) 0.384333D-03 -0.353784D-03 0.101554D-02 12(1) 6(1) -0.370504D-03 -0.472041D-03 0.256142D-03 12(1) 7(1) -0.848024D-03 -0.136515D-02 0.180495D-03 12(1) 8(1) 0.340355D-04 -0.973293D-04 -0.179063D-03 12(1) 9(1) -0.328413D-03 0.220829D-03 -0.326689D-03 12(1) 10(1) 0.869572D-04 -0.619520D-06 -0.162635D-03 12(1) 11(1) 0.842303D-04 0.613809D-03 -0.634438D-03 13(1) 1(1) -0.174092D-03 -0.102512D-03 -0.857151D-05 13(1) 2(1) -0.115582D-03 0.263534D-03 0.100992D-03 13(1) 3(1) 0.229909D-04 0.319031D-03 0.184594D-03 13(1) 4(1) -0.275375D-03 0.163590D-03 -0.218860D-03 13(1) 5(1) 0.406704D-03 -0.373515D-03 0.112041D-02 13(1) 6(1) -0.514915D-03 -0.551575D-03 0.171052D-03 13(1) 7(1) 0.713096D-03 0.129679D-02 -0.330376D-03 13(1) 8(1) 0.160431D-04 -0.266598D-04 -0.108899D-03 13(1) 9(1) 0.253622D-03 -0.200627D-03 0.295219D-03 13(1) 10(1) 0.138610D-03 0.479299D-03 -0.166049D-03 13(1) 11(1) 0.971670D-04 0.586149D-03 -0.719621D-03 13(1) 12(1) 0.312288D-03 0.336460D-03 0.276802D-03 14(1) 1(1) -0.404581D-03 0.278329D-03 -0.152076D-02 14(1) 2(1) -0.349219D-05 0.959934D-04 0.773118D-04 14(1) 3(1) 0.230490D-04 0.391410D-04 0.884060D-05 14(1) 4(1) 0.227281D-03 0.142806D-02 0.466536D-05 14(1) 5(1) 0.105773D-04 -0.123856D-03 0.883651D-05 14(1) 6(1) 0.111871D-03 0.716956D-04 -0.883523D-05 14(1) 7(1) -0.117061D-03 -0.219758D-03 -0.614368D-03 14(1) 8(1) 0.578597D-04 -0.955313D-05 0.232122D-04 14(1) 9(1) 0.856691D-03 0.129162D-02 0.191357D-03 14(1) 10(1) -0.123016D-03 0.378534D-04 -0.784384D-04 14(1) 11(1) -0.499355D-05 -0.340037D-04 -0.777677D-04 14(1) 12(1) 0.881091D-05 -0.196689D-03 0.716857D-04 14(1) 13(1) 0.313841D-04 0.222260D-03 -0.117728D-03 15(1) 1(1) -0.253972D-03 -0.194658D-03 -0.762186D-04 15(1) 2(1) 0.444857D-04 -0.219806D-03 0.365469D-03 15(1) 3(1) 0.171549D-03 -0.179890D-03 0.335574D-03 15(1) 4(1) -0.337721D-03 0.281872D-03 -0.214427D-03 15(1) 5(1) -0.260278D-03 0.133742D-02 -0.356168D-03 15(1) 6(1) -0.148738D-02 -0.569066D-03 0.110835D-03 15(1) 7(1) -0.796065D-04 -0.180347D-03 0.531673D-04 15(1) 8(1) -0.518596D-03 0.847034D-04 -0.142806D-04 15(1) 9(1) 0.299568D-03 0.151418D-04 0.284723D-03 15(1) 10(1) 0.589924D-03 0.417499D-03 0.489767D-03 15(1) 11(1) 0.318625D-03 -0.148566D-03 0.132618D-02 15(1) 12(1) -0.268792D-03 -0.487757D-04 0.219483D-03 15(1) 13(1) -0.430560D-03 -0.158884D-04 0.242731D-03 15(1) 14(1) 0.112806D-01 -0.897375D-02 0.306546D-02 16(1) 1(1) -0.105604D-02 -0.960218D-03 0.281476D-03 16(1) 2(1) -0.483429D-04 0.156904D-03 -0.291739D-04 16(1) 3(1) -0.384903D-04 0.599248D-04 -0.130088D-03 16(1) 4(1) -0.160385D-02 0.441751D-03 -0.961654D-03 16(1) 5(1) 0.934990D-04 -0.308236D-03 0.114729D-03 16(1) 6(1) 0.328018D-03 0.814556D-04 -0.527899D-04 16(1) 7(1) -0.693474D-05 -0.524470D-03 0.410628D-03 16(1) 8(1) 0.149109D-03 -0.501129D-04 0.166203D-04 16(1) 9(1) 0.922183D-03 -0.486972D-03 0.122384D-02 16(1) 10(1) -0.758892D-04 -0.540213D-04 -0.100019D-03 16(1) 11(1) -0.237128D-04 0.149638D-04 -0.275398D-03 16(1) 12(1) 0.325448D-03 0.134930D-04 -0.607278D-04 16(1) 13(1) -0.124781D-03 0.410462D-04 -0.856783D-04 16(1) 14(1) -0.590520D-02 0.687520D-02 -0.448359D-02 16(1) 15(1) 0.432491D-02 -0.808571D-02 0.122378D-01 17(1) 1(1) 0.301440D-04 0.305271D-04 -0.325505D-04 17(1) 2(1) 0.699142D-04 -0.137842D-03 -0.176457D-03 17(1) 3(1) -0.106077D-03 0.234345D-03 0.101925D-03 17(1) 4(1) 0.637997D-04 -0.128750D-04 0.282570D-04 17(1) 5(1) 0.129355D-02 0.283912D-03 -0.110243D-03 17(1) 6(1) 0.683083D-03 -0.157958D-02 0.199200D-04 17(1) 7(1) -0.446683D-04 -0.660745D-04 -0.634755D-04 17(1) 8(1) 0.596902D-03 -0.329436D-03 -0.386503D-03 17(1) 9(1) -0.466025D-04 0.475637D-05 -0.400162D-04 17(1) 10(1) 0.952394D-03 0.407893D-03 0.558496D-03 17(1) 11(1) 0.178520D-02 -0.347922D-04 0.352090D-03 17(1) 12(1) 0.232011D-03 0.783572D-03 -0.123974D-02 17(1) 13(1) 0.378981D-03 0.100067D-02 -0.134243D-02 17(1) 14(1) -0.129125D-01 -0.409259D-02 0.302097D-01 17(1) 15(1) -0.867920D-02 -0.965461D-02 -0.541558D-02 17(1) 16(1) -0.685086D-02 -0.705754D-02 0.848076D-02 18(1) 1(1) -0.419565D-04 0.369339D-04 0.589854D-04 18(1) 2(1) 0.463530D-04 0.497851D-04 -0.804561D-03 18(1) 3(1) 0.218789D-03 -0.237495D-03 0.108545D-02 18(1) 4(1) -0.175921D-03 -0.596383D-04 0.274437D-04 18(1) 5(1) -0.421834D-04 -0.758604D-04 0.842099D-04 18(1) 6(1) -0.591672D-04 0.252162D-03 0.167047D-03 18(1) 7(1) -0.643209D-03 -0.136492D-02 0.155777D-03 18(1) 8(1) 0.541830D-03 -0.882202D-03 0.683994D-04 18(1) 9(1) -0.166046D-03 0.169530D-03 0.239912D-04 18(1) 10(1) -0.664330D-04 0.436621D-03 -0.918497D-06 18(1) 11(1) -0.793309D-06 -0.105441D-03 0.282411D-05 18(1) 12(1) -0.223277D-03 -0.384631D-04 -0.106049D-02 18(1) 13(1) 0.196920D-03 0.435903D-04 0.482505D-03 18(1) 14(1) -0.172312D-03 -0.267754D-03 0.268739D-03 18(1) 15(1) 0.575352D-04 0.214270D-02 0.149866D-02 18(1) 16(1) -0.394055D-03 0.159723D-04 0.974964D-03 18(1) 17(1) 0.434259D-03 -0.130216D-03 0.311574D-03 19(1) 1(1) -0.153077D-04 0.451441D-04 -0.188861D-04 19(1) 2(1) -0.405893D-04 0.129751D-03 -0.785181D-03 19(1) 3(1) -0.373739D-03 0.259135D-03 -0.137762D-02 19(1) 4(1) -0.715318D-04 -0.774201D-04 0.692958D-04 19(1) 5(1) -0.981488D-04 0.281456D-03 -0.638164D-03 19(1) 6(1) -0.326597D-03 -0.254950D-03 -0.601763D-04 19(1) 7(1) -0.372548D-03 -0.850933D-03 0.588518D-04 19(1) 8(1) -0.860934D-03 0.132587D-02 -0.161239D-04 19(1) 9(1) -0.133961D-03 0.286561D-04 -0.622147D-05 19(1) 10(1) 0.111472D-03 0.567949D-03 0.161707D-03 19(1) 11(1) 0.160363D-03 -0.544490D-03 0.792278D-03 19(1) 12(1) -0.264024D-03 -0.195874D-03 -0.967781D-04 19(1) 13(1) 0.104030D-03 -0.993950D-04 0.785692D-03 19(1) 14(1) 0.283202D-03 0.804648D-04 0.342158D-03 19(1) 15(1) -0.410470D-02 -0.188650D-02 -0.493837D-03 19(1) 16(1) 0.555002D-03 0.750106D-03 0.730745D-03 19(1) 17(1) 0.279399D-03 0.743805D-03 -0.257224D-02 19(1) 18(1) 0.256242D-03 -0.402983D-02 0.168200D-02 20(1) 1(1) -0.467322D-04 0.193301D-04 0.969504D-05 20(1) 2(1) -0.794771D-05 -0.278606D-03 0.153056D-02 20(1) 3(1) -0.112239D-03 0.310926D-04 -0.524508D-03 20(1) 4(1) -0.665764D-04 0.745935D-04 0.979638D-05 20(1) 5(1) 0.133015D-03 -0.161966D-03 0.329725D-03 20(1) 6(1) 0.173068D-03 -0.131257D-03 -0.206333D-03 20(1) 7(1) -0.491550D-03 -0.953394D-03 0.969905D-04 20(1) 8(1) 0.351448D-04 0.114600D-03 0.927364D-04 20(1) 9(1) -0.143744D-04 0.265287D-03 0.488860D-05 20(1) 10(1) -0.916577D-04 -0.129544D-02 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46(1) 0.154458D-01 -0.229807D-01 -0.167695D-01 55(1) 47(1) 0.104545D-02 -0.615039D-03 0.172769D-03 55(1) 48(1) -0.132495D-02 -0.343835D-03 -0.122612D-02 55(1) 49(1) -0.801426D-03 0.363503D-03 -0.709593D-03 55(1) 50(1) -0.151470D-02 -0.145587D-03 -0.307950D-03 55(1) 51(1) -0.154849D-05 -0.561276D-04 -0.110210D-03 55(1) 52(1) 0.856126D-03 -0.120133D-03 0.433820D-03 55(1) 53(1) 0.159262D-03 0.195048D-03 -0.301684D-05 55(1) 54(1) -0.884879D-03 0.594365D-03 -0.345051D-03 56(1) 1(1) 0.195285D-03 0.832335D-03 0.136745D-02 56(1) 2(1) -0.715528D-03 0.462156D-03 -0.521021D-04 56(1) 3(1) -0.365540D-03 -0.840612D-03 -0.981687D-04 56(1) 4(1) 0.108691D-02 0.827148D-03 -0.135133D-02 56(1) 5(1) 0.539594D-03 0.109455D-03 -0.236475D-03 56(1) 6(1) -0.275848D-03 0.790865D-03 -0.109733D-02 56(1) 7(1) 0.134855D-03 0.200252D-03 -0.119206D-02 56(1) 8(1) 0.459183D-04 -0.372380D-04 -0.351087D-03 56(1) 9(1) 0.109642D-02 0.234624D-02 -0.103285D-02 56(1) 10(1) -0.453060D-03 0.520836D-03 -0.494578D-03 56(1) 11(1) -0.121354D-02 -0.481437D-03 0.727792D-03 56(1) 12(1) -0.748754D-02 0.409868D-02 -0.199611D-01 56(1) 13(1) -0.266285D-02 -0.892081D-03 -0.394853D-02 56(1) 14(1) -0.311606D-03 -0.156412D-03 0.160816D-02 56(1) 15(1) -0.608104D-04 -0.288342D-03 0.180523D-04 56(1) 16(1) -0.805480D-03 -0.917266D-03 0.841851D-04 56(1) 17(1) 0.327143D-03 -0.360045D-04 -0.605791D-05 56(1) 18(1) -0.408010D-04 -0.827859D-03 0.127564D-03 56(1) 19(1) -0.285962D-03 0.163354D-03 -0.789716D-03 56(1) 20(1) -0.331309D-04 -0.409078D-03 0.371499D-03 56(1) 21(1) -0.110302D-02 -0.260031D-02 0.899148D-04 56(1) 22(1) -0.169027D-04 0.315758D-03 0.872608D-04 56(1) 23(1) 0.221557D-03 -0.608970D-04 0.127148D-04 56(1) 24(1) 0.512693D-04 0.146915D-03 0.521007D-04 56(1) 25(1) -0.202479D-04 0.191267D-03 -0.140827D-03 56(1) 26(1) -0.199922D-03 0.213464D-03 -0.321617D-03 56(1) 27(1) 0.291851D-03 0.607306D-04 -0.347468D-03 56(1) 28(1) 0.211271D-03 0.103973D-02 0.542510D-03 56(1) 29(1) 0.116862D-02 0.108134D-03 -0.263683D-03 56(1) 30(1) 0.330308D-03 -0.286763D-02 -0.453716D-02 56(1) 31(1) -0.151711D-02 -0.461623D-04 -0.251730D-03 56(1) 32(1) 0.971264D-02 0.207797D-02 0.285207D-05 56(1) 33(1) -0.522431D-04 -0.424236D-04 -0.463736D-03 56(1) 34(1) 0.232014D-02 -0.320688D-03 0.895563D-03 56(1) 35(1) 0.222485D-03 0.155003D-03 -0.865919D-03 56(1) 36(1) -0.174795D-02 -0.624965D-03 0.118737D-03 56(1) 37(1) -0.124061D-03 0.538181D-04 0.795245D-03 56(1) 38(1) -0.166847D-03 0.315939D-02 0.131725D-02 56(1) 39(1) 0.384868D-03 -0.287316D-03 -0.572072D-05 56(1) 40(1) -0.309183D-03 0.520540D-03 -0.639886D-03 56(1) 41(1) -0.471205D-02 -0.303694D-02 0.442517D-02 56(1) 42(1) -0.114145D-01 -0.143921D-01 0.284261D-02 56(1) 43(1) 0.477149D-02 -0.245057D-02 0.705739D-03 56(1) 44(1) -0.180069D-01 -0.152997D-01 -0.164801D-02 56(1) 45(1) 0.968573D-03 0.763276D-03 0.959654D-03 56(1) 46(1) -0.729904D-04 0.181250D-02 0.181373D-02 56(1) 47(1) 0.873658D-03 0.111942D-02 0.939308D-03 56(1) 48(1) 0.649271D-03 0.802823D-04 0.197979D-02 56(1) 49(1) 0.517110D-03 0.753904D-03 0.699151D-03 56(1) 50(1) 0.411259D-03 0.244166D-02 0.262192D-02 56(1) 51(1) -0.455747D-03 0.744677D-03 0.124329D-02 56(1) 52(1) -0.272289D-02 0.165447D-02 -0.129685D-02 56(1) 53(1) -0.380227D-03 -0.433167D-04 -0.279159D-03 56(1) 54(1) 0.228411D-03 -0.520393D-03 0.705459D-03 56(1) 55(1) -0.189539D-03 -0.101984D-02 0.441995D-03 57(1) 1(1) -0.673086D-03 0.924948D-03 0.707180D-03 57(1) 2(1) 0.738349D-03 -0.427498D-03 -0.215678D-03 57(1) 3(1) 0.472678D-03 0.731240D-03 0.326072D-05 57(1) 4(1) 0.478133D-03 0.151971D-03 -0.514448D-03 57(1) 5(1) -0.102999D-02 -0.260999D-03 0.351821D-03 57(1) 6(1) 0.428849D-03 -0.122585D-02 0.114004D-02 57(1) 7(1) 0.865474D-03 0.919672D-03 -0.995435D-03 57(1) 8(1) -0.360324D-02 0.144747D-02 -0.101835D-01 57(1) 9(1) 0.409832D-03 -0.147957D-03 0.215817D-03 57(1) 10(1) 0.966420D-03 0.567123D-03 -0.115316D-02 57(1) 11(1) 0.709223D-03 0.127691D-03 0.113064D-03 57(1) 12(1) -0.671356D-04 0.402243D-02 -0.347807D-03 57(1) 13(1) -0.594327D-03 0.309408D-02 -0.733657D-05 57(1) 14(1) -0.355234D-03 0.139271D-03 0.861816D-03 57(1) 15(1) -0.119611D-03 -0.146800D-03 0.214172D-03 57(1) 16(1) -0.112263D-03 -0.533906D-03 -0.164759D-03 57(1) 17(1) -0.356470D-03 0.552906D-05 -0.183169D-04 57(1) 18(1) -0.174042D-03 0.141784D-04 -0.572453D-04 57(1) 19(1) 0.241594D-03 -0.306628D-03 0.225058D-03 57(1) 20(1) -0.201661D-03 -0.138255D-02 0.504497D-03 57(1) 21(1) -0.110950D-03 -0.134380D-02 0.435733D-03 57(1) 22(1) -0.168016D-03 0.624808D-04 -0.273242D-03 57(1) 23(1) -0.402181D-03 -0.931067D-04 -0.743069D-04 57(1) 24(1) 0.286418D-03 0.768383D-04 0.134030D-03 57(1) 25(1) 0.205154D-03 -0.638959D-03 0.120193D-03 57(1) 26(1) -0.124443D-03 -0.502463D-03 0.370921D-03 57(1) 27(1) 0.559283D-03 -0.283671D-03 -0.109958D-03 57(1) 28(1) 0.650509D-03 0.219219D-03 0.250380D-03 57(1) 29(1) -0.671411D-03 0.497663D-03 0.105081D-03 57(1) 30(1) 0.543752D-03 -0.900550D-03 0.943261D-03 57(1) 31(1) 0.979509D-03 -0.288234D-03 0.566405D-03 57(1) 32(1) -0.529211D-03 -0.305044D-03 -0.530518D-04 57(1) 33(1) 0.172805D-03 -0.667423D-03 0.693105D-03 57(1) 34(1) 0.667744D-03 0.190096D-03 0.771787D-03 57(1) 35(1) -0.180820D-01 0.842384D-02 0.208937D-03 57(1) 36(1) -0.922284D-03 0.327087D-03 0.488943D-04 57(1) 37(1) -0.272241D-03 0.898178D-04 -0.947102D-03 57(1) 38(1) -0.247125D-03 0.494866D-03 0.765854D-03 57(1) 39(1) -0.399609D-04 -0.673915D-03 0.925675D-05 57(1) 40(1) 0.104442D-02 -0.230900D-03 0.233508D-03 57(1) 41(1) 0.228365D-02 -0.336816D-02 0.956424D-02 57(1) 42(1) -0.101599D-01 -0.823864D-02 -0.201635D-02 57(1) 43(1) 0.381391D-03 -0.159083D-02 -0.438582D-03 57(1) 44(1) 0.559216D-02 0.522719D-03 0.793624D-04 57(1) 45(1) -0.117139D-01 0.163722D-01 0.117897D-01 57(1) 46(1) 0.321091D-03 0.536190D-02 0.602512D-02 57(1) 47(1) 0.284550D-03 -0.427807D-03 -0.302068D-03 57(1) 48(1) 0.411565D-02 -0.342108D-03 0.300717D-02 57(1) 49(1) -0.112267D-02 0.125754D-02 0.111050D-02 57(1) 50(1) 0.284428D-03 -0.429117D-02 -0.371123D-02 57(1) 51(1) 0.481563D-03 0.103582D-03 -0.161095D-03 57(1) 52(1) 0.261421D-02 -0.560144D-03 0.146848D-02 57(1) 53(1) 0.156967D-03 -0.380931D-03 0.327071D-03 57(1) 54(1) 0.796561D-03 -0.243217D-03 -0.102340D-03 57(1) 55(1) 0.269228D-03 -0.628486D-03 0.136816D-03 57(1) 56(1) 0.267592D-03 0.440502D-03 0.357617D-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) 3088.695 2965.870 28.36607659 34.52176444 2(1) 3084.942 2951.136 19.08156620 38.49467514 3(1) 3081.823 2958.100 18.45876561 37.31698834 4(1) 3075.725 2943.448 32.53338632 35.27393475 5(1) 3058.135 2912.974 48.49440423 43.41741287 6(1) 3053.246 2921.533 47.56469382 27.88724249 7(1) 3038.874 2894.171 7.42387866 5.28804460 8(1) 3028.097 2902.467 13.98816540 13.38102579 9(1) 3022.531 2868.584 40.04610590 32.34339974 10(1) 3018.374 2894.478 24.08517834 25.62956660 11(1) 3013.767 2827.616 22.47047814 32.18280726 12(1) 3006.717 2869.912 30.64736697 8.74840523 13(1) 3005.990 2863.964 6.22936880 7.27548255 14(1) 1509.166 1466.802 5.91981380 6.36571989 15(1) 1505.528 1476.442 1.88693636 2.32209185 16(1) 1504.345 1455.292 5.28697806 3.30637186 17(1) 1497.029 1459.298 5.21425234 2.83440742 18(1) 1455.251 1422.269 9.47427356 0.84221847 19(1) 1452.845 1419.600 3.57338239 3.63328371 20(1) 1449.779 1414.679 8.31016264 6.03822116 21(1) 1417.417 1386.224 1.17667831 0.93434771 22(1) 1350.917 1318.187 1.07376368 0.94460079 23(1) 1345.116 1314.955 1.55581437 1.39908612 24(1) 1287.544 1257.142 0.85531923 0.55785654 25(1) 1283.712 1252.868 7.51116797 3.76917990 26(1) 1276.064 1243.020 4.63127115 3.36715760 27(1) 1264.985 1233.761 1.40089384 1.31283471 28(1) 1225.472 1198.821 0.37590064 0.44167597 29(1) 1182.622 1154.007 3.55553422 2.85338929 30(1) 1104.509 1084.069 46.86899107 18.72992299 31(1) 1053.139 1035.994 10.79612182 9.43054280 32(1) 1026.327 1002.647 34.14903687 15.63663609 33(1) 1023.106 995.638 4.77745896 10.63878135 34(1) 980.591 965.354 5.71042132 4.98651196 35(1) 973.274 959.521 3.09274719 1.37503697 36(1) 953.902 939.370 1.20084403 0.42681559 37(1) 930.923 916.257 1.15743922 0.79649736 38(1) 863.325 845.772 14.68988967 18.62343179 39(1) 850.497 832.579 3.97420448 4.06352214 40(1) 842.629 827.882 105.96708414 95.29642379 41(1) 782.197 770.112 84.13699829 69.82807070 42(1) 718.507 709.186 6.34266175 6.06569222 43(1) 711.803 702.308 30.14876743 22.37743913 44(1) 698.298 682.207 66.56222987 32.54226244 45(1) 652.392 643.142 10.42893676 9.32540978 46(1) 591.090 584.005 3.71694687 3.19387724 47(1) 494.864 492.986 2.19224435 2.16965042 48(1) 440.554 435.533 20.14526949 19.48007600 49(1) 315.477 311.990 7.03661848 6.86152716 50(1) 276.548 269.668 2.56012709 1.27988133 51(1) 257.037 283.404 0.53621613 6.41766684 52(1) 254.378 248.906 5.13537703 3.44361765 53(1) 205.036 207.018 3.18947313 2.94554558 54(1) 168.766 154.706 1.48832779 0.68680746 55(1) 115.424 114.292 0.39927384 0.17510084 56(1) 74.947 67.561 0.69432674 0.16961442 57(1) 54.392 46.316 0.06379100 0.15696445 Overtones --------- Mode(n) E(harm) E(anharm) I(anharm) 1(2) 6177.390 5853.479 0.26269194 2(2) 6169.884 5802.875 0.47542649 3(2) 6163.646 5807.321 0.43920196 4(2) 6151.450 5810.187 0.51086914 5(2) 6116.269 5843.657 0.01284555 6(2) 6106.493 5785.950 0.46955425 7(2) 6077.748 5668.519 0.31865826 8(2) 6056.195 5738.023 0.41720317 9(2) 6045.063 5729.313 0.00808023 10(2) 6036.748 5746.117 0.15565669 11(2) 6027.534 5700.648 0.50027094 12(2) 6013.433 5767.463 0.05278578 13(2) 6011.980 5758.747 0.07472481 14(2) 3018.333 2950.329 4.70384080 15(2) 3011.056 2940.220 2.26420572 16(2) 3008.690 2935.805 6.87592281 17(2) 2994.058 2923.415 41.29663112 18(2) 2910.503 2841.192 0.21013903 19(2) 2905.690 2826.891 1.41085411 20(2) 2899.559 2816.672 0.61439962 21(2) 2834.834 2743.881 2.04584036 22(2) 2701.835 2629.974 0.07991369 23(2) 2690.232 2616.774 0.27916212 24(2) 2575.088 2510.969 0.01094230 25(2) 2567.423 2501.315 0.03154945 26(2) 2552.127 2477.416 0.00230167 27(2) 2529.971 2461.225 0.03948789 28(2) 2450.943 2395.372 0.05578580 29(2) 2365.245 2303.948 0.00881314 30(2) 2209.017 2164.574 0.06443836 31(2) 2106.277 2071.475 0.03869460 32(2) 2052.655 1993.983 0.01000989 33(2) 2046.213 1986.890 0.00260531 34(2) 1961.182 1931.075 0.06586987 35(2) 1946.548 1912.868 0.06298436 36(2) 1907.804 1872.036 0.00005667 37(2) 1861.845 1832.701 0.00938565 38(2) 1726.650 1689.776 0.03826170 39(2) 1700.994 1662.891 0.00252897 40(2) 1685.257 1653.787 0.10611294 41(2) 1564.394 1537.928 0.20316203 42(2) 1437.014 1406.341 0.64972464 43(2) 1423.607 1401.627 0.33039016 44(2) 1396.595 1369.468 0.12827569 45(2) 1304.784 1285.360 0.32522792 46(2) 1182.179 1165.639 0.13316491 47(2) 989.727 985.920 0.05884035 48(2) 881.108 870.678 0.18865206 49(2) 630.954 623.426 0.10678584 50(2) 553.097 537.459 0.00603016 51(2) 514.073 499.624 0.07463621 52(2) 508.756 499.758 0.00234288 53(2) 410.072 408.874 0.01139078 54(2) 337.532 347.016 0.01175003 55(2) 230.847 231.192 0.01032539 56(2) 149.894 151.188 0.00201458 57(2) 108.785 99.382 0.00156807 Combination Bands ----------------- Mode(n) Mode(n) E(harm) E(anharm) I(anharm) 2(1) 1(1) 6173.637 5901.224 0.00084955 3(1) 1(1) 6170.518 5897.204 0.00198589 3(1) 2(1) 6166.765 5887.176 0.02907702 4(1) 1(1) 6164.420 5868.081 0.23925145 4(1) 2(1) 6160.667 5887.863 0.00115346 4(1) 3(1) 6157.548 5883.389 0.00355958 5(1) 1(1) 6146.829 5875.549 0.00031868 5(1) 2(1) 6143.077 5861.666 0.03213305 5(1) 3(1) 6139.957 5853.462 0.06021702 5(1) 4(1) 6133.860 5861.808 0.00040941 6(1) 1(1) 6141.941 5879.165 0.00018522 6(1) 2(1) 6138.188 5869.757 0.00478096 6(1) 3(1) 6135.069 5862.067 0.00922637 6(1) 4(1) 6128.972 5865.429 0.00009998 6(1) 5(1) 6111.381 5776.781 0.29522316 7(1) 1(1) 6127.569 5840.816 0.09086478 7(1) 2(1) 6123.816 5845.428 0.00008232 7(1) 3(1) 6120.697 5841.147 0.00033064 7(1) 4(1) 6114.599 5832.095 0.05604366 7(1) 5(1) 6097.009 5819.074 0.00172008 7(1) 6(1) 6092.121 5822.658 0.00175876 8(1) 1(1) 6116.792 5860.848 0.00000171 8(1) 2(1) 6113.039 5852.998 0.00068901 8(1) 3(1) 6109.920 5789.267 0.23072151 8(1) 4(1) 6103.823 5847.021 0.00030377 8(1) 5(1) 6086.232 5818.890 0.09003237 8(1) 6(1) 6081.344 5817.595 0.08666754 8(1) 7(1) 6066.972 5804.433 0.00036354 9(1) 1(1) 6111.226 5781.471 0.03795306 9(1) 2(1) 6107.473 5829.962 0.00170878 9(1) 3(1) 6104.354 5825.530 0.00071843 9(1) 4(1) 6098.257 5739.788 0.17767434 9(1) 5(1) 6080.666 5803.805 0.00151554 9(1) 6(1) 6075.778 5807.403 0.00071191 9(1) 7(1) 6061.406 5776.287 0.03541990 9(1) 8(1) 6050.629 5789.056 0.00111115 10(1) 1(1) 6107.069 5849.880 0.00018642 10(1) 2(1) 6103.316 5808.799 0.13880235 10(1) 3(1) 6100.197 5837.929 0.00672953 10(1) 4(1) 6094.099 5836.176 0.00115903 10(1) 5(1) 6076.509 5800.717 0.15060272 10(1) 6(1) 6071.621 5801.094 0.10213484 10(1) 7(1) 6057.248 5792.769 0.01152833 10(1) 8(1) 6046.471 5801.499 0.00352690 10(1) 9(1) 6040.906 5778.105 0.00015066 11(1) 1(1) 6102.462 5839.144 0.00010479 11(1) 2(1) 6098.709 5825.669 0.04451858 11(1) 3(1) 6095.590 5826.502 0.01342630 11(1) 4(1) 6089.492 5825.391 0.00028107 11(1) 5(1) 6071.902 5762.687 0.10408793 11(1) 6(1) 6067.013 5780.455 0.27241628 11(1) 7(1) 6052.641 5782.418 0.00045961 11(1) 8(1) 6041.864 5788.860 0.02358465 11(1) 9(1) 6036.299 5767.381 0.00025862 11(1) 10(1) 6032.141 5740.289 0.17413252 12(1) 1(1) 6095.411 5833.616 0.00568001 12(1) 2(1) 6091.659 5829.259 0.00398574 12(1) 3(1) 6088.540 5822.972 0.02851438 12(1) 4(1) 6082.442 5821.522 0.02484823 12(1) 5(1) 6064.851 5787.268 0.12222940 12(1) 6(1) 6059.963 5801.971 0.03999827 12(1) 7(1) 6045.591 5721.441 0.24232130 12(1) 8(1) 6034.814 5786.896 0.00400108 12(1) 9(1) 6029.248 5764.595 0.02458407 12(1) 10(1) 6025.091 5776.662 0.00318175 12(1) 11(1) 6020.484 5749.204 0.07321344 13(1) 1(1) 6094.685 5832.261 0.00386200 13(1) 2(1) 6090.932 5827.002 0.00877661 13(1) 3(1) 6087.813 5820.853 0.01285609 13(1) 4(1) 6081.715 5820.211 0.01418444 13(1) 5(1) 6064.125 5781.864 0.14608862 13(1) 6(1) 6059.236 5799.379 0.05622089 13(1) 7(1) 6044.864 5731.616 0.21341991 13(1) 8(1) 6034.087 5784.397 0.00120155 13(1) 9(1) 6028.522 5762.907 0.01789318 13(1) 10(1) 6024.364 5772.032 0.02584646 13(1) 11(1) 6019.757 5741.376 0.08097013 13(1) 12(1) 6012.707 5698.580 0.02651751 14(1) 1(1) 4597.861 4416.134 0.18264051 14(1) 2(1) 4594.108 4415.645 0.00108720 14(1) 3(1) 4590.989 4411.110 0.00015297 14(1) 4(1) 4584.892 4399.675 0.14898430 14(1) 5(1) 4567.301 4389.225 0.00110388 14(1) 6(1) 4562.413 4392.874 0.00126153 14(1) 7(1) 4548.041 4367.967 0.03108431 14(1) 8(1) 4537.264 4374.626 0.00028180 14(1) 9(1) 4531.698 4334.457 0.17118736 14(1) 10(1) 4527.541 4364.137 0.00160558 14(1) 11(1) 4522.933 4354.032 0.00050971 14(1) 12(1) 4515.883 4350.394 0.00309299 14(1) 13(1) 4515.157 4348.108 0.00452368 15(1) 1(1) 4594.223 4421.306 0.00774723 15(1) 2(1) 4590.470 4413.997 0.01314252 15(1) 3(1) 4587.351 4409.258 0.01245282 15(1) 4(1) 4581.253 4407.847 0.01709481 15(1) 5(1) 4563.663 4380.462 0.14068962 15(1) 6(1) 4558.774 4391.371 0.18122941 15(1) 7(1) 4544.402 4365.325 0.00294709 15(1) 8(1) 4533.625 4374.819 0.01957625 15(1) 9(1) 4528.059 4350.710 0.01205058 15(1) 10(1) 4523.902 4360.608 0.05382274 15(1) 11(1) 4519.295 4340.659 0.13231662 15(1) 12(1) 4512.245 4344.702 0.00864009 15(1) 13(1) 4511.518 4341.497 0.01719370 15(1) 14(1) 3014.694 2934.191 10.31953138 16(1) 1(1) 4593.040 4409.156 0.15112055 16(1) 2(1) 4589.287 4410.245 0.00198597 16(1) 3(1) 4586.168 4405.673 0.00156928 16(1) 4(1) 4580.070 4396.772 0.26289606 16(1) 5(1) 4562.479 4383.563 0.00829948 16(1) 6(1) 4557.591 4387.460 0.00831422 16(1) 7(1) 4543.219 4360.025 0.03133052 16(1) 8(1) 4532.442 4369.290 0.00177040 16(1) 9(1) 4526.876 4328.396 0.18121897 16(1) 10(1) 4522.719 4359.382 0.00131883 16(1) 11(1) 4518.112 4348.601 0.00539642 16(1) 12(1) 4511.062 4343.966 0.00772310 16(1) 13(1) 4510.335 4344.519 0.00173046 16(1) 14(1) 3013.511 2922.959 4.83961043 16(1) 15(1) 3009.873 2927.026 11.08445419 17(1) 1(1) 4585.724 4413.921 0.00020730 17(1) 2(1) 4581.971 4406.398 0.00392649 17(1) 3(1) 4578.852 4401.638 0.00545716 17(1) 4(1) 4572.754 4400.164 0.00035875 17(1) 5(1) 4555.164 4372.349 0.12504668 17(1) 6(1) 4550.275 4380.481 0.21012231 17(1) 7(1) 4535.903 4357.441 0.00073319 17(1) 8(1) 4525.126 4366.116 0.04342759 17(1) 9(1) 4519.561 4342.236 0.00026691 17(1) 10(1) 4515.403 4354.956 0.09770118 17(1) 11(1) 4510.796 4334.643 0.23249664 17(1) 12(1) 4503.746 4336.505 0.15483253 17(1) 13(1) 4503.019 4332.927 0.20679028 17(1) 14(1) 3006.195 2925.586 51.93054027 17(1) 15(1) 3002.557 2980.259 9.54965835 17(1) 16(1) 3001.374 2919.193 7.97349009 18(1) 1(1) 4543.946 4376.218 0.00046800 18(1) 2(1) 4540.193 4367.091 0.04610628 18(1) 3(1) 4537.074 4359.433 0.09053880 18(1) 4(1) 4530.977 4362.890 0.00249109 18(1) 5(1) 4513.386 4343.150 0.00102866 18(1) 6(1) 4508.498 4346.796 0.00668666 18(1) 7(1) 4494.126 4311.325 0.16065019 18(1) 8(1) 4483.349 4329.690 0.07548206 18(1) 9(1) 4477.783 4305.009 0.00396596 18(1) 10(1) 4473.626 4318.246 0.01363999 18(1) 11(1) 4469.018 4306.836 0.00077602 18(1) 12(1) 4461.968 4307.476 0.08203039 18(1) 13(1) 4461.242 4304.982 0.01906634 18(1) 14(1) 2964.418 2890.271 0.00812559 18(1) 15(1) 2960.779 2888.463 0.31996887 18(1) 16(1) 2959.596 2884.862 0.05167404 18(1) 17(1) 2952.281 2881.465 0.01412086 19(1) 1(1) 4541.540 4373.976 0.00018622 19(1) 2(1) 4537.787 4364.589 0.04488165 19(1) 3(1) 4534.668 4351.786 0.14832222 19(1) 4(1) 4528.570 4360.352 0.00112362 19(1) 5(1) 4510.979 4339.992 0.03486733 19(1) 6(1) 4506.091 4343.787 0.01233028 19(1) 7(1) 4491.719 4314.363 0.06052901 19(1) 8(1) 4480.942 4327.532 0.17515968 19(1) 9(1) 4475.376 4302.406 0.00131024 19(1) 10(1) 4471.219 4315.504 0.02523858 19(1) 11(1) 4466.612 4304.143 0.06620898 19(1) 12(1) 4459.562 4302.879 0.00818345 19(1) 13(1) 4458.835 4300.722 0.04443536 19(1) 14(1) 2962.011 2887.811 0.00952847 19(1) 15(1) 2958.373 2884.392 0.96462515 19(1) 16(1) 2957.190 2882.344 0.06556596 19(1) 17(1) 2949.874 2877.863 0.33777504 19(1) 18(1) 2908.096 2828.239 0.87636653 20(1) 1(1) 4538.474 4368.830 0.00018759 20(1) 2(1) 4534.721 4351.329 0.17054771 20(1) 3(1) 4531.602 4357.035 0.02036829 20(1) 4(1) 4525.505 4355.377 0.00071184 20(1) 5(1) 4507.914 4335.435 0.01071693 20(1) 6(1) 4503.026 4339.072 0.00630678 20(1) 7(1) 4488.654 4307.679 0.08091969 20(1) 8(1) 4477.877 4320.947 0.00160719 20(1) 9(1) 4472.311 4297.518 0.00491390 20(1) 10(1) 4468.154 4311.481 0.11977866 20(1) 11(1) 4463.547 4298.727 0.05945423 20(1) 12(1) 4456.496 4298.607 0.01780476 20(1) 13(1) 4455.770 4296.306 0.03600730 20(1) 14(1) 2958.946 2882.733 0.01238334 20(1) 15(1) 2955.307 2880.359 0.44194378 20(1) 16(1) 2954.124 2877.385 0.11809556 20(1) 17(1) 2946.809 2873.582 0.12050158 20(1) 18(1) 2905.031 2825.648 1.26834419 20(1) 19(1) 2902.624 2827.666 1.07684803 21(1) 1(1) 4506.112 4334.953 0.28090104 21(1) 2(1) 4502.359 4333.561 0.00105619 21(1) 3(1) 4499.240 4328.988 0.00105099 21(1) 4(1) 4493.142 4321.842 0.31080557 21(1) 5(1) 4475.552 4307.168 0.00024770 21(1) 6(1) 4470.663 4310.759 0.00037763 21(1) 7(1) 4456.291 4284.174 0.14837222 21(1) 8(1) 4445.514 4292.456 0.00098107 21(1) 9(1) 4439.949 4249.196 0.37987288 21(1) 10(1) 4435.791 4281.603 0.00327520 21(1) 11(1) 4431.184 4270.760 0.00079652 21(1) 12(1) 4424.134 4268.554 0.04728167 21(1) 13(1) 4423.407 4266.677 0.03603475 21(1) 14(1) 2926.583 2850.153 0.54438850 21(1) 15(1) 2922.945 2853.150 0.02933828 21(1) 16(1) 2921.762 2844.348 0.57431914 21(1) 17(1) 2914.446 2845.510 0.00052767 21(1) 18(1) 2872.669 2808.176 0.02817467 21(1) 19(1) 2870.262 2805.722 0.00747532 21(1) 20(1) 2867.197 2800.501 0.01455285 22(1) 1(1) 4439.612 4273.620 0.00011865 22(1) 2(1) 4435.859 4265.371 0.00560626 22(1) 3(1) 4432.740 4260.792 0.00653574 22(1) 4(1) 4426.643 4259.865 0.00017040 22(1) 5(1) 4409.052 4238.758 0.02382624 22(1) 6(1) 4404.164 4244.036 0.00184303 22(1) 7(1) 4389.792 4217.167 0.00067357 22(1) 8(1) 4379.015 4225.115 0.01042419 22(1) 9(1) 4373.449 4201.880 0.00070175 22(1) 10(1) 4369.291 4214.937 0.00227785 22(1) 11(1) 4364.684 4206.245 0.08048350 22(1) 12(1) 4357.634 4204.067 0.01565013 22(1) 13(1) 4356.907 4202.733 0.01377735 22(1) 14(1) 2860.084 2787.330 0.00111176 22(1) 15(1) 2856.445 2784.356 0.12272602 22(1) 16(1) 2855.262 2781.879 0.00501140 22(1) 17(1) 2847.946 2776.912 0.15970457 22(1) 18(1) 2806.169 2740.950 0.01831542 22(1) 19(1) 2803.762 2737.951 0.00563408 22(1) 20(1) 2800.697 2733.162 0.01760603 22(1) 21(1) 2768.334 2705.198 0.00036174 23(1) 1(1) 4433.811 4269.765 0.00021705 23(1) 2(1) 4430.058 4261.785 0.01557022 23(1) 3(1) 4426.939 4257.320 0.02429559 23(1) 4(1) 4420.841 4256.006 0.00033889 23(1) 5(1) 4403.251 4233.199 0.00623970 23(1) 6(1) 4398.362 4237.641 0.00958843 23(1) 7(1) 4383.990 4213.296 0.00517435 23(1) 8(1) 4373.213 4221.283 0.03023309 23(1) 9(1) 4367.648 4198.014 0.00127342 23(1) 10(1) 4363.490 4211.355 0.04311353 23(1) 11(1) 4358.883 4203.870 0.02397573 23(1) 12(1) 4351.833 4198.807 0.03193801 23(1) 13(1) 4351.106 4197.081 0.05224788 23(1) 14(1) 2854.282 2783.468 0.00186306 23(1) 15(1) 2850.644 2780.903 0.22083645 23(1) 16(1) 2849.461 2778.033 0.00792781 23(1) 17(1) 2842.145 2773.250 0.08621075 23(1) 18(1) 2800.368 2737.159 0.00147933 23(1) 19(1) 2797.961 2734.272 0.04515219 23(1) 20(1) 2794.896 2729.423 0.01722371 23(1) 21(1) 2762.533 2701.334 0.00048046 23(1) 22(1) 2696.033 2621.590 0.38734811 24(1) 1(1) 4376.239 4211.756 0.00327813 24(1) 2(1) 4372.486 4204.093 0.00787754 24(1) 3(1) 4369.367 4199.251 0.01504589 24(1) 4(1) 4363.269 4197.973 0.00137978 24(1) 5(1) 4345.678 4176.864 0.00186841 24(1) 6(1) 4340.790 4180.164 0.01397788 24(1) 7(1) 4326.418 4155.221 0.00071725 24(1) 8(1) 4315.641 4162.069 0.01665904 24(1) 9(1) 4310.075 4139.985 0.00272895 24(1) 10(1) 4305.918 4150.475 0.01791285 24(1) 11(1) 4301.311 4139.575 0.00964396 24(1) 12(1) 4294.260 4138.818 0.03898741 24(1) 13(1) 4293.534 4136.747 0.04842127 24(1) 14(1) 2796.710 2725.434 0.00186063 24(1) 15(1) 2793.072 2722.845 0.05383470 24(1) 16(1) 2791.889 2719.988 0.00133827 24(1) 17(1) 2784.573 2715.387 0.01953859 24(1) 18(1) 2742.795 2678.724 0.00297475 24(1) 19(1) 2740.389 2675.755 0.00868072 24(1) 20(1) 2737.323 2670.685 0.03304307 24(1) 21(1) 2704.961 2643.304 0.00164292 24(1) 22(1) 2638.461 2571.771 0.06003112 24(1) 23(1) 2632.660 2567.345 0.11817256 25(1) 1(1) 4372.406 4207.215 0.00663208 25(1) 2(1) 4368.654 4199.077 0.00976294 25(1) 3(1) 4365.535 4194.541 0.00339158 25(1) 4(1) 4359.437 4193.442 0.00060239 25(1) 5(1) 4341.846 4172.262 0.00450485 25(1) 6(1) 4336.958 4175.213 0.00306244 25(1) 7(1) 4322.586 4150.706 0.00046249 25(1) 8(1) 4311.809 4159.134 0.00463012 25(1) 9(1) 4306.243 4135.449 0.00390120 25(1) 10(1) 4302.086 4148.434 0.01781056 25(1) 11(1) 4297.479 4136.685 0.00767132 25(1) 12(1) 4290.428 4134.613 0.00624796 25(1) 13(1) 4289.702 4132.649 0.00282942 25(1) 14(1) 2792.878 2720.857 0.00128047 25(1) 15(1) 2789.240 2718.605 0.17083915 25(1) 16(1) 2788.056 2715.406 0.01295227 25(1) 17(1) 2780.741 2710.712 0.02964002 25(1) 18(1) 2738.963 2674.343 0.01556675 25(1) 19(1) 2736.557 2671.367 0.05668981 25(1) 20(1) 2733.491 2666.721 0.00735928 25(1) 21(1) 2701.129 2638.706 0.00054208 25(1) 22(1) 2634.629 2568.503 0.01723215 25(1) 23(1) 2628.828 2561.052 0.12209353 25(1) 24(1) 2571.255 2506.484 0.00535889 26(1) 1(1) 4364.758 4197.650 0.06121184 26(1) 2(1) 4361.006 4190.377 0.00128271 26(1) 3(1) 4357.887 4185.759 0.00014718 26(1) 4(1) 4351.789 4183.087 0.15100821 26(1) 5(1) 4334.198 4163.890 0.00076226 26(1) 6(1) 4329.310 4167.446 0.00099525 26(1) 7(1) 4314.938 4138.617 0.01479037 26(1) 8(1) 4304.161 4149.202 0.00066316 26(1) 9(1) 4298.595 4124.959 0.18111154 26(1) 10(1) 4294.438 4138.464 0.00111448 26(1) 11(1) 4289.831 4127.548 0.00615913 26(1) 12(1) 4282.780 4128.819 0.07917116 26(1) 13(1) 4282.054 4126.258 0.05467310 26(1) 14(1) 2785.230 2708.769 0.02775857 26(1) 15(1) 2781.592 2709.993 0.00773841 26(1) 16(1) 2780.409 2703.247 0.06842023 26(1) 17(1) 2773.093 2702.277 0.00071548 26(1) 18(1) 2731.315 2664.174 0.21341570 26(1) 19(1) 2728.909 2662.157 0.06671410 26(1) 20(1) 2725.843 2657.065 0.11115530 26(1) 21(1) 2693.481 2626.583 0.05558379 26(1) 22(1) 2626.981 2561.873 0.00128699 26(1) 23(1) 2621.180 2557.843 0.00932823 26(1) 24(1) 2563.607 2499.609 0.00010107 26(1) 25(1) 2559.775 2494.742 0.00287479 27(1) 1(1) 4353.680 4187.319 0.23751183 27(1) 2(1) 4349.927 4181.068 0.00079111 27(1) 3(1) 4346.808 4176.423 0.00073941 27(1) 4(1) 4340.711 4173.867 0.09257334 27(1) 5(1) 4323.120 4154.638 0.00062577 27(1) 6(1) 4318.232 4158.214 0.00034371 27(1) 7(1) 4303.860 4130.045 0.01698312 27(1) 8(1) 4293.083 4139.951 0.00330926 27(1) 9(1) 4287.517 4115.895 0.20087020 27(1) 10(1) 4283.360 4129.155 0.00192685 27(1) 11(1) 4278.752 4118.283 0.00017734 27(1) 12(1) 4271.702 4113.518 0.00525378 27(1) 13(1) 4270.976 4112.132 0.00510792 27(1) 14(1) 2774.152 2698.251 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32(1) 2006.919 1963.064 0.02370077 34(1) 33(1) 2003.697 1961.151 0.00714051 35(1) 1(1) 4061.969 3911.576 0.01481806 35(1) 2(1) 4058.216 3904.489 0.00367201 35(1) 3(1) 4055.097 3899.921 0.00032550 35(1) 4(1) 4048.999 3896.502 0.05882176 35(1) 5(1) 4031.408 3878.080 0.00266549 35(1) 6(1) 4026.520 3881.666 0.00051563 35(1) 7(1) 4012.148 3853.378 0.14707714 35(1) 8(1) 4001.371 3863.339 0.00300935 35(1) 9(1) 3995.805 3838.996 0.09884716 35(1) 10(1) 3991.648 3852.579 0.00434539 35(1) 11(1) 3987.041 3841.653 0.00186911 35(1) 12(1) 3979.990 3837.611 0.11201604 35(1) 13(1) 3979.264 3836.029 0.12058229 35(1) 14(1) 2482.440 2423.144 0.04239656 35(1) 15(1) 2478.802 2424.171 0.00135863 35(1) 16(1) 2477.619 2417.691 0.03389359 35(1) 17(1) 2470.303 2416.402 0.00082047 35(1) 18(1) 2428.525 2378.785 0.05397029 35(1) 19(1) 2426.119 2376.404 0.01944058 35(1) 20(1) 2423.053 2371.330 0.02374932 35(1) 21(1) 2390.691 2340.733 0.06197587 35(1) 22(1) 2324.191 2276.001 0.00437761 35(1) 23(1) 2318.390 2272.209 0.00600298 35(1) 24(1) 2260.818 2214.065 0.00205817 35(1) 25(1) 2256.985 2209.355 0.00509151 35(1) 26(1) 2249.337 2196.335 0.17854086 35(1) 27(1) 2238.259 2186.850 0.01653032 35(1) 28(1) 2198.745 2155.893 0.00014784 35(1) 29(1) 2155.896 2111.856 0.00169523 35(1) 30(1) 2077.782 2040.554 0.00202665 35(1) 31(1) 2026.412 1993.131 0.00649907 35(1) 32(1) 1999.601 1953.219 0.03551684 35(1) 33(1) 1996.380 1951.751 0.00736977 35(1) 34(1) 1953.865 1921.502 0.00849381 36(1) 1(1) 4042.597 3891.451 0.00034179 36(1) 2(1) 4038.844 3882.943 0.00220061 36(1) 3(1) 4035.725 3878.472 0.00854140 36(1) 4(1) 4029.627 3877.702 0.00079364 36(1) 5(1) 4012.037 3856.922 0.03546635 36(1) 6(1) 4007.148 3860.005 0.08006081 36(1) 7(1) 3992.776 3834.984 0.00619218 36(1) 8(1) 3981.999 3842.376 0.00368518 36(1) 9(1) 3976.434 3819.721 0.00351052 36(1) 10(1) 3972.276 3831.441 0.00034501 36(1) 11(1) 3967.669 3821.161 0.10625065 36(1) 12(1) 3960.619 3819.367 0.01064604 36(1) 13(1) 3959.892 3817.507 0.02488602 36(1) 14(1) 2463.068 2405.165 0.00394877 36(1) 15(1) 2459.430 2402.888 0.00808811 36(1) 16(1) 2458.247 2399.737 0.00206830 36(1) 17(1) 2450.931 2394.765 0.02077614 36(1) 18(1) 2409.154 2358.976 0.02928620 36(1) 19(1) 2406.747 2356.113 0.00606553 36(1) 20(1) 2403.682 2351.395 0.03560318 36(1) 21(1) 2371.319 2323.074 0.00181160 36(1) 22(1) 2304.819 2254.856 0.01642716 36(1) 23(1) 2299.018 2250.691 0.08656852 36(1) 24(1) 2241.446 2192.083 0.02497334 36(1) 25(1) 2237.614 2187.932 0.09885247 36(1) 26(1) 2229.966 2179.751 0.00081003 36(1) 27(1) 2218.888 2170.468 0.00078068 36(1) 28(1) 2179.374 2134.255 0.08671226 36(1) 29(1) 2136.524 2088.983 0.02029590 36(1) 30(1) 2058.411 2019.680 0.26811990 36(1) 31(1) 2007.041 1972.333 0.01573403 36(1) 32(1) 1980.230 1935.040 0.00238250 36(1) 33(1) 1977.008 1928.804 0.00098025 36(1) 34(1) 1934.493 1903.220 0.00253443 36(1) 35(1) 1927.176 1894.012 0.00318213 37(1) 1(1) 4019.617 3870.846 0.00008311 37(1) 2(1) 4015.865 3862.608 0.03129294 37(1) 3(1) 4012.746 3858.245 0.03544504 37(1) 4(1) 4006.648 3857.042 0.00100225 37(1) 5(1) 3989.057 3836.357 0.01099510 37(1) 6(1) 3984.169 3840.237 0.00120783 37(1) 7(1) 3969.797 3814.389 0.00773185 37(1) 8(1) 3959.020 3820.160 0.05638860 37(1) 9(1) 3953.454 3799.066 0.00269339 37(1) 10(1) 3949.297 3809.896 0.15781004 37(1) 11(1) 3944.690 3799.214 0.03605037 37(1) 12(1) 3937.639 3797.988 0.02283266 37(1) 13(1) 3936.913 3795.889 0.07363592 37(1) 14(1) 2440.089 2384.486 0.00339767 37(1) 15(1) 2436.451 2379.636 0.00617254 37(1) 16(1) 2435.267 2378.933 0.00096096 37(1) 17(1) 2427.952 2372.566 0.05324510 37(1) 18(1) 2386.174 2338.120 0.00369741 37(1) 19(1) 2383.768 2334.825 0.00343758 37(1) 20(1) 2380.702 2330.324 0.00622461 37(1) 21(1) 2348.340 2302.426 0.00104591 37(1) 22(1) 2281.840 2235.029 0.04096847 37(1) 23(1) 2276.039 2231.286 0.00243083 37(1) 24(1) 2218.466 2171.392 0.10897032 37(1) 25(1) 2214.634 2167.357 0.01491750 37(1) 26(1) 2206.986 2159.125 0.00794709 37(1) 27(1) 2195.908 2149.939 0.00077842 37(1) 28(1) 2156.394 2112.781 0.12151607 37(1) 29(1) 2113.545 2068.925 0.01672851 37(1) 30(1) 2035.431 1999.976 0.00955512 37(1) 31(1) 1984.061 1953.045 0.10931295 37(1) 32(1) 1957.250 1915.201 0.00346957 37(1) 33(1) 1954.029 1911.382 0.00068680 37(1) 34(1) 1911.514 1882.657 0.01037079 37(1) 35(1) 1904.196 1873.467 0.00423224 37(1) 36(1) 1884.825 1853.545 0.07568462 38(1) 1(1) 3952.020 3800.312 0.00263757 38(1) 2(1) 3948.267 3793.094 0.01183944 38(1) 3(1) 3945.148 3788.257 0.01296340 38(1) 4(1) 3939.050 3786.521 0.00158980 38(1) 5(1) 3921.459 3766.629 0.00662685 38(1) 6(1) 3916.571 3769.772 0.02142747 38(1) 7(1) 3902.199 3743.819 0.02112974 38(1) 8(1) 3891.422 3751.468 0.09277075 38(1) 9(1) 3885.856 3728.558 0.00533311 38(1) 10(1) 3881.699 3740.873 0.07066647 38(1) 11(1) 3877.092 3729.702 0.02956833 38(1) 12(1) 3870.042 3727.841 0.03161336 38(1) 13(1) 3869.315 3725.898 0.04807019 38(1) 14(1) 2372.491 2313.920 0.00504083 38(1) 15(1) 2368.853 2310.551 0.03711185 38(1) 16(1) 2367.670 2308.332 0.00302155 38(1) 17(1) 2360.354 2302.088 0.00104528 38(1) 18(1) 2318.576 2268.406 0.00036518 38(1) 19(1) 2316.170 2264.090 0.03005606 38(1) 20(1) 2313.104 2259.724 0.00810476 38(1) 21(1) 2280.742 2231.932 0.00629715 38(1) 22(1) 2214.242 2163.593 0.00788374 38(1) 23(1) 2208.441 2159.840 0.00333723 38(1) 24(1) 2150.869 2101.665 0.01358320 38(1) 25(1) 2147.036 2097.549 0.02140849 38(1) 26(1) 2139.389 2088.643 0.00516759 38(1) 27(1) 2128.310 2079.338 0.00208824 38(1) 28(1) 2088.797 2042.617 0.01082072 38(1) 29(1) 2045.947 1999.673 0.08599713 38(1) 30(1) 1967.834 1928.599 0.00723338 38(1) 31(1) 1916.464 1881.565 0.01809160 38(1) 32(1) 1889.652 1844.337 0.00574649 38(1) 33(1) 1886.431 1839.182 0.00030079 38(1) 34(1) 1843.916 1812.166 0.00271097 38(1) 35(1) 1836.599 1802.974 0.00117647 38(1) 36(1) 1817.227 1780.782 0.11515106 38(1) 37(1) 1794.247 1759.961 0.03499250 39(1) 1(1) 3939.192 3787.172 0.00045483 39(1) 2(1) 3935.439 3779.124 0.00590558 39(1) 3(1) 3932.320 3775.152 0.00971451 39(1) 4(1) 3926.222 3773.434 0.00057991 39(1) 5(1) 3908.632 3753.980 0.03623238 39(1) 6(1) 3903.743 3757.157 0.09679800 39(1) 7(1) 3889.371 3730.715 0.00067091 39(1) 8(1) 3878.594 3739.252 0.01030788 39(1) 9(1) 3873.029 3715.442 0.00054967 39(1) 10(1) 3868.871 3727.875 0.01049511 39(1) 11(1) 3864.264 3717.524 0.01356871 39(1) 12(1) 3857.214 3715.381 0.00617518 39(1) 13(1) 3856.487 3713.593 0.00774903 39(1) 14(1) 2359.664 2300.921 0.00032172 39(1) 15(1) 2356.025 2298.621 0.01845078 39(1) 16(1) 2354.842 2295.534 0.00096760 39(1) 17(1) 2347.526 2290.537 0.04471181 39(1) 18(1) 2305.749 2254.648 0.00762801 39(1) 19(1) 2303.342 2251.749 0.02146026 39(1) 20(1) 2300.277 2247.061 0.01555932 39(1) 21(1) 2267.914 2218.794 0.00023297 39(1) 22(1) 2201.414 2149.030 0.02131333 39(1) 23(1) 2195.613 2145.305 0.05698596 39(1) 24(1) 2138.041 2088.280 0.02402608 39(1) 25(1) 2134.209 2083.141 0.00424432 39(1) 26(1) 2126.561 2075.499 0.00310737 39(1) 27(1) 2115.483 2066.283 0.00044996 39(1) 28(1) 2075.969 2029.432 0.00312514 39(1) 29(1) 2033.120 1985.605 0.08355884 39(1) 30(1) 1955.006 1915.271 0.06693562 39(1) 31(1) 1903.636 1867.780 0.02524351 39(1) 32(1) 1876.825 1830.747 0.01695805 39(1) 33(1) 1873.604 1824.443 0.05384835 39(1) 34(1) 1831.088 1798.852 0.00259508 39(1) 35(1) 1823.771 1789.697 0.00174982 39(1) 36(1) 1804.399 1767.163 0.00830383 39(1) 37(1) 1781.420 1747.659 0.00587674 39(1) 38(1) 1713.822 1676.602 0.02615534 40(1) 1(1) 3931.323 3782.514 0.01784541 40(1) 2(1) 3927.571 3773.660 0.08113450 40(1) 3(1) 3924.452 3768.585 0.04514711 40(1) 4(1) 3918.354 3768.560 0.00928341 40(1) 5(1) 3900.763 3748.754 0.02698209 40(1) 6(1) 3895.875 3752.410 0.06136101 40(1) 7(1) 3881.503 3726.181 0.00589335 40(1) 8(1) 3870.726 3733.155 0.12256400 40(1) 9(1) 3865.160 3710.653 0.01709517 40(1) 10(1) 3861.003 3722.402 0.05201058 40(1) 11(1) 3856.396 3712.336 0.04786211 40(1) 12(1) 3849.345 3710.272 0.00524112 40(1) 13(1) 3848.619 3708.358 0.01712133 40(1) 14(1) 2351.795 2296.180 0.00256732 40(1) 15(1) 2348.157 2295.001 0.00616319 40(1) 16(1) 2346.974 2290.583 0.00792979 40(1) 17(1) 2339.658 2287.046 0.00096217 40(1) 18(1) 2297.880 2249.742 0.00139108 40(1) 19(1) 2295.474 2246.226 0.06960510 40(1) 20(1) 2292.408 2241.386 0.00685306 40(1) 21(1) 2260.046 2214.019 0.00484128 40(1) 22(1) 2193.546 2146.935 0.01882296 40(1) 23(1) 2187.745 2142.519 0.01316001 40(1) 24(1) 2130.173 2084.792 0.00106891 40(1) 25(1) 2126.340 2079.961 0.01088591 40(1) 26(1) 2118.692 2070.435 0.00059488 40(1) 27(1) 2107.614 2061.451 0.00033653 40(1) 28(1) 2068.100 2026.340 0.00341918 40(1) 29(1) 2025.251 1982.827 0.04805578 40(1) 30(1) 1947.137 1911.540 0.02381772 40(1) 31(1) 1895.767 1864.024 0.00591232 40(1) 32(1) 1868.956 1827.006 0.00070095 40(1) 33(1) 1865.735 1822.892 0.01115812 40(1) 34(1) 1823.220 1794.285 0.00793246 40(1) 35(1) 1815.902 1785.070 0.01081742 40(1) 36(1) 1796.531 1764.490 0.00630059 40(1) 37(1) 1773.551 1744.279 0.00627679 40(1) 38(1) 1705.954 1672.895 0.02015867 40(1) 39(1) 1693.126 1660.037 0.02575650 41(1) 1(1) 3870.892 3724.886 0.00417020 41(1) 2(1) 3867.139 3715.045 0.03352610 41(1) 3(1) 3864.020 3712.339 0.03186516 41(1) 4(1) 3857.922 3711.044 0.01016943 41(1) 5(1) 3840.331 3690.836 0.03572376 41(1) 6(1) 3835.443 3694.495 0.01357212 41(1) 7(1) 3821.071 3668.139 0.00104199 41(1) 8(1) 3810.294 3675.781 0.03684952 41(1) 9(1) 3804.728 3653.047 0.00713312 41(1) 10(1) 3800.571 3665.324 0.13157372 41(1) 11(1) 3795.964 3654.506 0.00891701 41(1) 12(1) 3788.913 3652.371 0.02460909 41(1) 13(1) 3788.187 3650.479 0.02173107 41(1) 14(1) 2291.363 2238.529 0.00131299 41(1) 15(1) 2287.725 2237.105 0.00297337 41(1) 16(1) 2286.542 2232.995 0.00286240 41(1) 17(1) 2279.226 2229.009 0.00036862 41(1) 18(1) 2237.448 2191.447 0.02657205 41(1) 19(1) 2235.042 2189.356 0.04805618 41(1) 20(1) 2231.976 2183.589 0.02262328 41(1) 21(1) 2199.614 2156.341 0.00369059 41(1) 22(1) 2133.114 2088.919 0.01570983 41(1) 23(1) 2127.313 2085.123 0.01697970 41(1) 24(1) 2069.741 2027.484 0.00801430 41(1) 25(1) 2065.908 2023.013 0.02480181 41(1) 26(1) 2058.261 2012.541 0.02972546 41(1) 27(1) 2047.182 2003.761 0.00113260 41(1) 28(1) 2007.669 1968.911 0.01415026 41(1) 29(1) 1964.819 1924.432 0.07594780 41(1) 30(1) 1886.706 1853.798 0.05093798 41(1) 31(1) 1835.336 1806.227 0.02776232 41(1) 32(1) 1808.524 1769.254 0.00491787 41(1) 33(1) 1805.303 1765.399 0.01650275 41(1) 34(1) 1762.788 1736.491 0.02346479 41(1) 35(1) 1755.471 1727.310 0.00189076 41(1) 36(1) 1736.099 1706.879 0.00367256 41(1) 37(1) 1713.119 1686.370 0.03398189 41(1) 38(1) 1645.522 1615.589 0.02164981 41(1) 39(1) 1632.694 1602.185 0.01597428 41(1) 40(1) 1624.826 1594.986 0.19234070 42(1) 1(1) 3807.202 3660.286 0.00448559 42(1) 2(1) 3803.449 3651.124 0.02716503 42(1) 3(1) 3800.330 3644.996 0.07703528 42(1) 4(1) 3794.232 3646.523 0.00653526 42(1) 5(1) 3776.641 3626.172 0.05903134 42(1) 6(1) 3771.753 3629.883 0.00598399 42(1) 7(1) 3757.381 3603.696 0.00544495 42(1) 8(1) 3746.604 3611.924 0.08370098 42(1) 9(1) 3741.038 3588.539 0.00252337 42(1) 10(1) 3736.881 3600.826 0.02127498 42(1) 11(1) 3732.274 3590.122 0.01555479 42(1) 12(1) 3725.223 3588.087 0.04418057 42(1) 13(1) 3724.497 3586.265 0.00308735 42(1) 14(1) 2227.673 2173.933 0.00196578 42(1) 15(1) 2224.035 2172.680 0.00759234 42(1) 16(1) 2222.852 2168.545 0.00179006 42(1) 17(1) 2215.536 2164.583 0.00411221 42(1) 18(1) 2173.758 2127.950 0.12218403 42(1) 19(1) 2171.352 2128.851 0.03079339 42(1) 20(1) 2168.286 2119.782 0.04083766 42(1) 21(1) 2135.924 2092.006 0.00339432 42(1) 22(1) 2069.424 2024.358 0.01703206 42(1) 23(1) 2063.623 2020.679 0.00559931 42(1) 24(1) 2006.051 1962.362 0.00870608 42(1) 25(1) 2002.218 1957.062 0.07317280 42(1) 26(1) 1994.570 1948.398 0.03575050 42(1) 27(1) 1983.492 1939.265 0.01077050 42(1) 28(1) 1943.978 1903.815 0.01126236 42(1) 29(1) 1901.129 1859.858 0.21272633 42(1) 30(1) 1823.015 1789.528 0.03884483 42(1) 31(1) 1771.645 1742.202 0.05217689 42(1) 32(1) 1744.834 1704.819 0.00581362 42(1) 33(1) 1741.613 1701.070 0.03597835 42(1) 34(1) 1699.098 1672.592 0.00388411 42(1) 35(1) 1691.781 1662.496 0.00088191 42(1) 36(1) 1672.409 1642.419 0.00167116 42(1) 37(1) 1649.429 1622.204 0.05229612 42(1) 38(1) 1581.832 1551.278 0.01234442 42(1) 39(1) 1569.004 1537.755 0.00106029 42(1) 40(1) 1561.135 1532.877 0.10836816 42(1) 41(1) 1500.704 1475.265 0.44322086 43(1) 1(1) 3800.498 3656.181 0.07448551 43(1) 2(1) 3796.745 3649.439 0.03390855 43(1) 3(1) 3793.626 3645.059 0.00598474 43(1) 4(1) 3787.529 3642.626 0.03081106 43(1) 5(1) 3769.938 3623.229 0.00344876 43(1) 6(1) 3765.050 3626.781 0.00706221 43(1) 7(1) 3750.678 3597.189 0.02847404 43(1) 8(1) 3739.901 3608.513 0.00463319 43(1) 9(1) 3734.335 3584.804 0.01117508 43(1) 10(1) 3730.178 3596.829 0.04046367 43(1) 11(1) 3725.570 3586.670 0.01025855 43(1) 12(1) 3718.520 3583.297 0.06260437 43(1) 13(1) 3717.794 3581.702 0.06378078 43(1) 14(1) 2220.970 2169.812 0.01906732 43(1) 15(1) 2217.331 2169.347 0.00911600 43(1) 16(1) 2216.148 2164.531 0.00933707 43(1) 17(1) 2208.833 2161.472 0.00046021 43(1) 18(1) 2167.055 2126.548 0.07182445 43(1) 19(1) 2164.648 2122.433 0.03521045 43(1) 20(1) 2161.583 2117.232 0.02029129 43(1) 21(1) 2129.221 2088.605 0.03209918 43(1) 22(1) 2062.721 2021.240 0.00334731 43(1) 23(1) 2056.920 2017.293 0.00341920 43(1) 24(1) 1999.347 1959.389 0.01665168 43(1) 25(1) 1995.515 1954.326 0.01664267 43(1) 26(1) 1987.867 1944.961 0.08688612 43(1) 27(1) 1976.789 1935.073 0.02694788 43(1) 28(1) 1937.275 1901.057 0.01634438 43(1) 29(1) 1894.426 1856.873 0.02294149 43(1) 30(1) 1816.312 1785.710 0.01616430 43(1) 31(1) 1764.942 1738.395 0.00508235 43(1) 32(1) 1738.131 1701.710 0.01792893 43(1) 33(1) 1734.910 1697.957 0.01963267 43(1) 34(1) 1692.395 1670.395 0.00797040 43(1) 35(1) 1685.077 1660.436 0.06723805 43(1) 36(1) 1665.706 1639.105 0.00304624 43(1) 37(1) 1642.726 1618.691 0.02143293 43(1) 38(1) 1575.128 1548.104 0.00614708 43(1) 39(1) 1562.301 1534.785 0.00451094 43(1) 40(1) 1554.432 1529.271 0.12432381 43(1) 41(1) 1494.000 1471.887 0.51265463 43(1) 42(1) 1430.310 1406.826 0.30924497 44(1) 1(1) 3786.992 3639.883 0.01072261 44(1) 2(1) 3783.240 3631.881 0.00642863 44(1) 3(1) 3780.121 3627.823 0.08303670 44(1) 4(1) 3774.023 3626.228 0.00388955 44(1) 5(1) 3756.432 3605.941 0.04465161 44(1) 6(1) 3751.544 3609.420 0.01372724 44(1) 7(1) 3737.172 3583.433 0.01620137 44(1) 8(1) 3726.395 3589.591 0.10320592 44(1) 9(1) 3720.829 3568.253 0.00180407 44(1) 10(1) 3716.672 3580.986 0.01915081 44(1) 11(1) 3712.065 3569.922 0.02027415 44(1) 12(1) 3705.014 3567.408 0.04606752 44(1) 13(1) 3704.288 3565.513 0.04833271 44(1) 14(1) 2207.464 2153.623 0.00181325 44(1) 15(1) 2203.826 2152.189 0.03934483 44(1) 16(1) 2202.642 2148.245 0.00769631 44(1) 17(1) 2195.327 2144.056 0.00425319 44(1) 18(1) 2153.549 2107.017 0.00993284 44(1) 19(1) 2151.143 2105.438 0.07833368 44(1) 20(1) 2148.077 2100.054 0.04412146 44(1) 21(1) 2115.715 2071.845 0.00514609 44(1) 22(1) 2049.215 2004.316 0.00084944 44(1) 23(1) 2043.414 2000.691 0.00292830 44(1) 24(1) 1985.841 1942.378 0.00812460 44(1) 25(1) 1982.009 1937.335 0.02568950 44(1) 26(1) 1974.361 1926.249 0.14528208 44(1) 27(1) 1963.283 1919.025 0.02122487 44(1) 28(1) 1923.769 1884.103 0.01678477 44(1) 29(1) 1880.920 1839.592 0.07233375 44(1) 30(1) 1802.806 1768.981 0.03393345 44(1) 31(1) 1751.436 1722.103 0.01312860 44(1) 32(1) 1724.625 1684.622 0.02379062 44(1) 33(1) 1721.404 1681.775 0.02890860 44(1) 34(1) 1678.889 1652.337 0.02864066 44(1) 35(1) 1671.571 1642.847 0.00083102 44(1) 36(1) 1652.200 1622.463 0.03050781 44(1) 37(1) 1629.220 1602.310 0.00656657 44(1) 38(1) 1561.622 1531.007 0.00961966 44(1) 39(1) 1548.795 1517.867 0.01306337 44(1) 40(1) 1540.926 1513.041 0.13984542 44(1) 41(1) 1480.494 1456.139 0.33405284 44(1) 42(1) 1416.804 1388.537 0.39959562 44(1) 43(1) 1410.101 1386.816 0.02738321 45(1) 1(1) 3741.087 3597.423 0.06204365 45(1) 2(1) 3737.334 3590.315 0.03407148 45(1) 3(1) 3734.215 3585.959 0.01033002 45(1) 4(1) 3728.117 3583.825 0.00281401 45(1) 5(1) 3710.526 3563.837 0.00683516 45(1) 6(1) 3705.638 3567.312 0.00941713 45(1) 7(1) 3691.266 3539.595 0.06773023 45(1) 8(1) 3680.489 3549.044 0.01684328 45(1) 9(1) 3674.923 3525.921 0.00917736 45(1) 10(1) 3670.766 3536.778 0.11013916 45(1) 11(1) 3666.159 3527.160 0.01143789 45(1) 12(1) 3659.108 3524.304 0.03331039 45(1) 13(1) 3658.382 3522.590 0.03607491 45(1) 14(1) 2161.558 2110.830 0.00800883 45(1) 15(1) 2157.920 2110.341 0.01764258 45(1) 16(1) 2156.737 2105.568 0.00804627 45(1) 17(1) 2149.421 2102.129 0.00056982 45(1) 18(1) 2107.643 2065.695 0.02454331 45(1) 19(1) 2105.237 2063.145 0.00592521 45(1) 20(1) 2102.171 2058.121 0.11876712 45(1) 21(1) 2069.809 2029.433 0.01208561 45(1) 22(1) 2003.309 1962.211 0.00064015 45(1) 23(1) 1997.508 1958.233 0.00036414 45(1) 24(1) 1939.936 1900.202 0.05319162 45(1) 25(1) 1936.103 1895.222 0.03223102 45(1) 26(1) 1928.455 1886.364 0.07147416 45(1) 27(1) 1917.377 1876.487 0.05979007 45(1) 28(1) 1877.864 1841.975 0.01609495 45(1) 29(1) 1835.014 1796.964 0.09617427 45(1) 30(1) 1756.900 1726.564 0.02030218 45(1) 31(1) 1705.530 1679.366 0.00980106 45(1) 32(1) 1678.719 1642.536 0.02446771 45(1) 33(1) 1675.498 1638.941 0.00358105 45(1) 34(1) 1632.983 1611.050 0.11088585 45(1) 35(1) 1625.666 1601.527 0.01620710 45(1) 36(1) 1606.294 1580.621 0.03433930 45(1) 37(1) 1583.314 1559.839 0.01949403 45(1) 38(1) 1515.717 1489.327 0.10037526 45(1) 39(1) 1502.889 1475.394 0.30619989 45(1) 40(1) 1495.021 1470.545 0.08991573 45(1) 41(1) 1434.589 1410.505 0.31722312 45(1) 42(1) 1370.899 1347.945 0.03130819 45(1) 43(1) 1364.195 1343.886 0.14617517 45(1) 44(1) 1350.689 1327.856 0.21001088 46(1) 1(1) 3679.784 3538.057 0.00035626 46(1) 2(1) 3676.032 3530.909 0.02365255 46(1) 3(1) 3672.913 3525.993 0.03333728 46(1) 4(1) 3666.815 3524.166 0.00431116 46(1) 5(1) 3649.224 3504.237 0.03141577 46(1) 6(1) 3644.336 3507.719 0.00962524 46(1) 7(1) 3629.964 3481.574 0.00196828 46(1) 8(1) 3619.187 3487.941 0.02850512 46(1) 9(1) 3613.621 3466.244 0.00759067 46(1) 10(1) 3609.464 3477.447 0.04340822 46(1) 11(1) 3604.857 3467.555 0.00354089 46(1) 12(1) 3597.806 3465.892 0.04932260 46(1) 13(1) 3597.080 3463.975 0.01429906 46(1) 14(1) 2100.256 2051.437 0.00148290 46(1) 15(1) 2096.618 2049.844 0.00055251 46(1) 16(1) 2095.434 2045.926 0.00575983 46(1) 17(1) 2088.119 2042.589 0.00802548 46(1) 18(1) 2046.341 2007.438 0.09269929 46(1) 19(1) 2043.935 2002.482 0.01133434 46(1) 20(1) 2040.869 1998.783 0.04384648 46(1) 21(1) 2008.507 1969.588 0.00075854 46(1) 22(1) 1942.007 1902.368 0.00043108 46(1) 23(1) 1936.206 1898.584 0.00238622 46(1) 24(1) 1878.633 1840.427 0.04270122 46(1) 25(1) 1874.801 1834.745 0.10941705 46(1) 26(1) 1867.153 1824.686 0.26287296 46(1) 27(1) 1856.075 1817.088 0.00275203 46(1) 28(1) 1816.561 1782.043 0.02341273 46(1) 29(1) 1773.712 1737.439 0.06679612 46(1) 30(1) 1695.598 1666.721 0.02327137 46(1) 31(1) 1644.228 1619.766 0.02722031 46(1) 32(1) 1617.417 1580.904 0.03679539 46(1) 33(1) 1614.196 1578.722 0.00975632 46(1) 34(1) 1571.681 1549.852 0.05327574 46(1) 35(1) 1564.363 1540.721 0.11317348 46(1) 36(1) 1544.992 1520.591 0.00791760 46(1) 37(1) 1522.012 1501.059 0.09171814 46(1) 38(1) 1454.414 1428.877 9.25931476 46(1) 39(1) 1441.587 1415.903 0.04163584 46(1) 40(1) 1433.718 1408.304 1.56085514 46(1) 41(1) 1373.286 1352.958 0.17410760 46(1) 42(1) 1309.596 1289.653 0.66263725 46(1) 43(1) 1302.893 1286.195 1.23364040 46(1) 44(1) 1289.387 1268.209 2.69397125 46(1) 45(1) 1243.481 1225.085 0.29872340 47(1) 1(1) 3583.558 3447.430 0.00044253 47(1) 2(1) 3579.806 3439.813 0.04693785 47(1) 3(1) 3576.687 3435.335 0.07119995 47(1) 4(1) 3570.589 3433.638 0.00063090 47(1) 5(1) 3552.998 3413.176 0.17313845 47(1) 6(1) 3548.110 3416.837 0.15761712 47(1) 7(1) 3533.738 3390.979 0.00141883 47(1) 8(1) 3522.961 3398.817 0.00831820 47(1) 9(1) 3517.395 3375.646 0.00057496 47(1) 10(1) 3513.238 3388.129 0.00204261 47(1) 11(1) 3508.631 3376.931 0.02281180 47(1) 12(1) 3501.580 3375.015 0.01418348 47(1) 13(1) 3500.854 3373.082 0.01480838 47(1) 14(1) 2004.030 1961.037 0.00202888 47(1) 15(1) 2000.392 1960.201 0.15081553 47(1) 16(1) 1999.209 1955.707 0.00561135 47(1) 17(1) 1991.893 1952.128 0.00269446 47(1) 18(1) 1950.115 1915.019 0.00433223 47(1) 19(1) 1947.709 1912.197 0.02356466 47(1) 20(1) 1944.643 1907.602 0.01147983 47(1) 21(1) 1912.281 1878.922 0.00014340 47(1) 22(1) 1845.781 1811.536 0.03070657 47(1) 23(1) 1839.980 1807.469 0.02792254 47(1) 24(1) 1782.407 1750.100 0.00894328 47(1) 25(1) 1778.575 1745.509 0.04871320 47(1) 26(1) 1770.927 1735.310 0.01362390 47(1) 27(1) 1759.849 1726.377 0.00068777 47(1) 28(1) 1720.335 1691.557 0.00223675 47(1) 29(1) 1677.486 1647.077 0.04520418 47(1) 30(1) 1599.372 1575.896 0.00067971 47(1) 31(1) 1548.002 1529.014 0.00035978 47(1) 32(1) 1521.191 1491.690 0.00078947 47(1) 33(1) 1517.970 1487.282 0.01980125 47(1) 34(1) 1475.455 1459.071 0.02141043 47(1) 35(1) 1468.137 1449.934 0.00807376 47(1) 36(1) 1448.766 1429.067 1.12795460 47(1) 37(1) 1425.786 1408.441 0.19621388 47(1) 38(1) 1358.189 1338.094 0.05772603 47(1) 39(1) 1345.361 1325.008 0.03545060 47(1) 40(1) 1337.492 1320.119 0.03137799 47(1) 41(1) 1277.060 1261.674 1.81047254 47(1) 42(1) 1213.370 1198.310 0.04074665 47(1) 43(1) 1206.667 1194.871 0.00699637 47(1) 44(1) 1193.161 1177.883 0.06243506 47(1) 45(1) 1147.255 1135.508 0.01030780 47(1) 46(1) 1085.953 1076.398 0.15329590 48(1) 1(1) 3529.249 3389.741 0.01333079 48(1) 2(1) 3525.496 3382.922 0.04101670 48(1) 3(1) 3522.377 3378.311 0.03065280 48(1) 4(1) 3516.279 3376.245 0.06513644 48(1) 5(1) 3498.688 3356.472 0.02760962 48(1) 6(1) 3493.800 3360.041 0.01449936 48(1) 7(1) 3479.428 3333.617 0.02802626 48(1) 8(1) 3468.651 3341.483 0.01377610 48(1) 9(1) 3463.085 3318.223 0.00794655 48(1) 10(1) 3458.928 3330.928 0.01876881 48(1) 11(1) 3454.321 3320.070 0.00713839 48(1) 12(1) 3447.270 3317.849 0.00958011 48(1) 13(1) 3446.544 3315.966 0.01074701 48(1) 14(1) 1949.720 1904.305 0.00530525 48(1) 15(1) 1946.082 1902.637 0.00357245 48(1) 16(1) 1944.899 1898.989 0.00331285 48(1) 17(1) 1937.583 1895.760 0.00407690 48(1) 18(1) 1895.805 1857.787 0.01055546 48(1) 19(1) 1893.399 1855.129 0.00270890 48(1) 20(1) 1890.333 1850.199 0.01320350 48(1) 21(1) 1857.971 1821.866 0.00857150 48(1) 22(1) 1791.471 1754.271 0.00429886 48(1) 23(1) 1785.670 1750.410 0.00761692 48(1) 24(1) 1728.098 1692.553 0.01054106 48(1) 25(1) 1724.265 1687.843 0.02981916 48(1) 26(1) 1716.617 1677.961 0.04274015 48(1) 27(1) 1705.539 1669.095 0.00052866 48(1) 28(1) 1666.026 1634.633 0.00476987 48(1) 29(1) 1623.176 1589.727 0.02663856 48(1) 30(1) 1545.062 1518.634 0.04607447 48(1) 31(1) 1493.693 1470.311 1.83053025 48(1) 32(1) 1466.881 1432.215 0.13974303 48(1) 33(1) 1463.660 1430.346 0.03310669 48(1) 34(1) 1421.145 1401.178 0.07067871 48(1) 35(1) 1413.828 1392.401 0.01565655 48(1) 36(1) 1394.456 1372.212 0.00621442 48(1) 37(1) 1371.476 1351.710 0.00102672 48(1) 38(1) 1303.879 1280.974 0.00278451 48(1) 39(1) 1291.051 1267.629 0.00086191 48(1) 40(1) 1283.183 1262.982 0.12586230 48(1) 41(1) 1222.751 1204.766 0.02730454 48(1) 42(1) 1159.061 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996.564 0.28387701 49(1) 45(1) 967.869 954.644 0.01347428 49(1) 46(1) 906.566 895.219 0.16619912 49(1) 47(1) 810.340 804.693 0.23735014 49(1) 48(1) 756.031 747.789 0.03366700 50(1) 1(1) 3365.243 3224.964 0.00296280 50(1) 2(1) 3361.490 3217.503 0.11339779 50(1) 3(1) 3358.371 3213.023 0.00917708 50(1) 4(1) 3352.274 3211.231 0.00400580 50(1) 5(1) 3334.683 3191.832 0.09627284 50(1) 6(1) 3329.795 3194.989 0.04783561 50(1) 7(1) 3315.423 3168.528 0.00470183 50(1) 8(1) 3304.646 3176.485 0.01208310 50(1) 9(1) 3299.080 3153.228 0.00069831 50(1) 10(1) 3294.923 3166.291 0.05294475 50(1) 11(1) 3290.316 3155.737 0.06734598 50(1) 12(1) 3283.265 3153.184 0.02604514 50(1) 13(1) 3282.539 3151.424 0.02527522 50(1) 14(1) 1785.715 1738.573 0.00176552 50(1) 15(1) 1782.076 1738.405 0.00263661 50(1) 16(1) 1780.893 1733.365 0.00093323 50(1) 17(1) 1773.578 1729.416 0.01718698 50(1) 18(1) 1731.800 1692.322 0.02711241 50(1) 19(1) 1729.393 1690.088 0.00090124 50(1) 20(1) 1726.328 1684.801 0.06420538 50(1) 21(1) 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0.17304461 50(1) 46(1) 867.638 854.428 0.18429483 50(1) 47(1) 771.412 765.753 0.08116576 50(1) 48(1) 717.102 704.498 11.22766649 50(1) 49(1) 592.025 581.296 0.55426290 51(1) 1(1) 3345.731 3206.344 0.08706331 51(1) 2(1) 3341.979 3199.183 0.00817032 51(1) 3(1) 3338.860 3194.686 0.00893868 51(1) 4(1) 3332.762 3193.163 0.16063352 51(1) 5(1) 3315.171 3172.830 0.00642772 51(1) 6(1) 3310.283 3176.399 0.00932953 51(1) 7(1) 3295.911 3151.070 0.14517308 51(1) 8(1) 3285.134 3158.091 0.00078230 51(1) 9(1) 3279.568 3135.033 0.01570236 51(1) 10(1) 3275.411 3147.576 0.01083633 51(1) 11(1) 3270.804 3136.532 0.00534213 51(1) 12(1) 3263.753 3134.917 0.00764939 51(1) 13(1) 3263.027 3132.920 0.02192885 51(1) 14(1) 1766.203 1719.524 0.06227166 51(1) 15(1) 1762.565 1719.048 0.00717608 51(1) 16(1) 1761.382 1714.634 0.04595575 51(1) 17(1) 1754.066 1711.177 0.00210827 51(1) 18(1) 1712.288 1674.340 0.01357401 51(1) 19(1) 1709.882 1671.625 0.01543232 51(1) 20(1) 1706.816 1666.717 0.00576204 51(1) 21(1) 1674.454 1638.986 0.00067665 51(1) 22(1) 1607.954 1570.844 0.00284901 51(1) 23(1) 1602.153 1567.029 0.00101536 51(1) 24(1) 1544.580 1508.981 0.00681507 51(1) 25(1) 1540.748 1504.454 0.00408873 51(1) 26(1) 1533.100 1494.045 0.11096295 51(1) 27(1) 1522.022 1482.639 0.03826854 51(1) 28(1) 1482.508 1450.710 0.00092305 51(1) 29(1) 1439.659 1406.385 0.01479280 51(1) 30(1) 1361.545 1335.331 0.01094492 51(1) 31(1) 1310.175 1287.969 0.00239357 51(1) 32(1) 1283.364 1251.439 0.53699995 51(1) 33(1) 1280.143 1247.554 0.17571836 51(1) 34(1) 1237.628 1220.655 0.05010793 51(1) 35(1) 1230.310 1209.777 0.07632185 51(1) 36(1) 1210.939 1188.814 0.02148329 51(1) 37(1) 1187.959 1168.308 0.07540460 51(1) 38(1) 1120.361 1097.787 0.01633318 51(1) 39(1) 1107.534 1084.522 1.34860190 51(1) 40(1) 1099.665 1079.815 0.01816741 51(1) 41(1) 1039.233 1021.928 0.07019667 51(1) 42(1) 975.543 957.567 1.72536321 51(1) 43(1) 968.840 949.690 0.61599287 51(1) 44(1) 955.334 937.121 0.15297363 51(1) 45(1) 909.428 894.337 0.06205098 51(1) 46(1) 848.126 835.621 1.23973844 51(1) 47(1) 751.900 744.657 0.10912069 51(1) 48(1) 697.590 687.090 1.79403005 51(1) 49(1) 572.513 563.057 0.06681214 51(1) 50(1) 533.585 521.515 0.00640596 52(1) 1(1) 3343.073 3205.721 0.00028674 52(1) 2(1) 3339.320 3198.373 0.02972886 52(1) 3(1) 3336.201 3193.408 0.17146761 52(1) 4(1) 3330.103 3191.866 0.00308902 52(1) 5(1) 3312.513 3172.178 0.04552259 52(1) 6(1) 3307.624 3175.622 0.03178449 52(1) 7(1) 3293.252 3149.265 0.00242052 52(1) 8(1) 3282.475 3158.282 0.03615381 52(1) 9(1) 3276.910 3133.888 0.00057111 52(1) 10(1) 3272.752 3145.999 0.02980919 52(1) 11(1) 3268.145 3135.590 0.00676298 52(1) 12(1) 3261.095 3133.818 0.04406575 52(1) 13(1) 3260.368 3132.001 0.00510560 52(1) 14(1) 1763.544 1719.394 0.00057145 52(1) 15(1) 1759.906 1718.286 0.00559814 52(1) 16(1) 1758.723 1713.902 0.00008238 52(1) 17(1) 1751.407 1710.323 0.00487112 52(1) 18(1) 1709.629 1673.126 0.01897678 52(1) 19(1) 1707.223 1670.560 0.08630230 52(1) 20(1) 1704.158 1665.760 0.00372441 52(1) 21(1) 1671.795 1637.237 0.00231018 52(1) 22(1) 1605.295 1569.772 0.00666149 52(1) 23(1) 1599.494 1566.295 0.00271768 52(1) 24(1) 1541.922 1507.896 0.01288138 52(1) 25(1) 1538.090 1503.373 0.01213602 52(1) 26(1) 1530.442 1494.056 0.00840785 52(1) 27(1) 1519.363 1484.838 0.00617761 52(1) 28(1) 1479.850 1449.509 0.00093272 52(1) 29(1) 1437.000 1405.359 0.09642438 52(1) 30(1) 1358.887 1335.629 0.02410523 52(1) 31(1) 1307.517 1287.483 0.05075828 52(1) 32(1) 1280.705 1250.006 0.48422703 52(1) 33(1) 1277.484 1246.323 0.09162966 52(1) 34(1) 1234.969 1217.417 0.00382983 52(1) 35(1) 1227.652 1208.198 0.00331508 52(1) 36(1) 1208.280 1188.150 0.06644768 52(1) 37(1) 1185.301 1167.928 0.18554104 52(1) 38(1) 1117.703 1096.443 0.06065859 52(1) 39(1) 1104.875 1082.801 17.59266034 52(1) 40(1) 1097.007 1078.147 0.03190838 52(1) 41(1) 1036.575 1020.719 0.77212457 52(1) 42(1) 972.885 955.225 0.11138977 52(1) 43(1) 966.181 953.286 0.00283027 52(1) 44(1) 952.676 934.190 0.50644671 52(1) 45(1) 906.770 894.088 0.01172667 52(1) 46(1) 845.468 834.660 0.13904575 52(1) 47(1) 749.242 745.214 0.13447984 52(1) 48(1) 694.932 688.589 10.63003644 52(1) 49(1) 569.855 562.912 0.01824341 52(1) 50(1) 530.927 520.444 0.01719558 52(1) 51(1) 511.415 502.940 0.00045265 53(1) 1(1) 3293.731 3159.205 0.04112542 53(1) 2(1) 3289.978 3151.916 0.01749995 53(1) 3(1) 3286.859 3147.217 0.02405326 53(1) 4(1) 3280.761 3145.249 0.10843612 53(1) 5(1) 3263.170 3125.424 0.07016088 53(1) 6(1) 3258.282 3128.918 0.02740580 53(1) 7(1) 3243.910 3102.704 0.00334838 53(1) 8(1) 3233.133 3110.840 0.00754395 53(1) 9(1) 3227.567 3087.323 0.00940132 53(1) 10(1) 3223.410 3099.775 0.01976865 53(1) 11(1) 3218.803 3089.032 0.01545300 53(1) 12(1) 3211.753 3087.050 0.01618387 53(1) 13(1) 3211.026 3085.173 0.01462236 53(1) 14(1) 1714.202 1672.872 0.01529429 53(1) 15(1) 1710.564 1671.748 0.00191084 53(1) 16(1) 1709.381 1667.397 0.01533434 53(1) 17(1) 1702.065 1663.966 0.00826736 53(1) 18(1) 1660.287 1626.764 0.00336185 53(1) 19(1) 1657.881 1624.184 0.00160301 53(1) 20(1) 1654.815 1619.129 0.00219604 53(1) 21(1) 1622.453 1590.869 0.00923310 53(1) 22(1) 1555.953 1523.326 0.00186375 53(1) 23(1) 1550.152 1519.545 0.00014379 53(1) 24(1) 1492.580 1461.377 0.22312591 53(1) 25(1) 1488.748 1456.778 0.04076053 53(1) 26(1) 1481.100 1447.198 0.09985709 53(1) 27(1) 1470.021 1438.093 0.02929267 53(1) 28(1) 1430.508 1402.998 0.02403013 53(1) 29(1) 1387.658 1359.167 0.01399838 53(1) 30(1) 1309.545 1288.085 0.00592418 53(1) 31(1) 1258.175 1240.670 0.00775823 53(1) 32(1) 1231.363 1203.574 0.00409674 53(1) 33(1) 1228.142 1199.966 0.02994417 53(1) 34(1) 1185.627 1170.838 0.03279788 53(1) 35(1) 1178.310 1161.536 0.00369583 53(1) 36(1) 1158.938 1141.454 0.01927289 53(1) 37(1) 1135.959 1120.851 0.01367323 53(1) 38(1) 1068.361 1050.300 0.04802515 53(1) 39(1) 1055.533 1036.886 0.01472089 53(1) 40(1) 1047.665 1031.819 0.09183699 53(1) 41(1) 987.233 974.266 0.04199576 53(1) 42(1) 923.543 909.840 0.03682359 53(1) 43(1) 916.839 906.586 0.09326751 53(1) 44(1) 903.334 889.823 0.15268188 53(1) 45(1) 857.428 847.180 0.36149815 53(1) 46(1) 796.126 787.780 0.25153740 53(1) 47(1) 699.900 698.040 0.12014635 53(1) 48(1) 645.590 639.943 0.03766588 53(1) 49(1) 520.513 516.505 0.01064715 53(1) 50(1) 481.584 474.022 0.03401917 53(1) 51(1) 462.073 455.395 0.01253590 53(1) 52(1) 459.414 455.221 0.06680387 54(1) 1(1) 3257.461 3127.133 0.37382905 54(1) 2(1) 3253.708 3120.033 0.01539138 54(1) 3(1) 3250.589 3115.411 0.00654672 54(1) 4(1) 3244.491 3113.275 0.45465912 54(1) 5(1) 3226.900 3093.584 0.00804664 54(1) 6(1) 3222.012 3097.170 0.00343102 54(1) 7(1) 3207.640 3070.888 0.09813947 54(1) 8(1) 3196.863 3079.012 0.00294873 54(1) 9(1) 3191.297 3055.269 0.00325756 54(1) 10(1) 3187.140 3068.377 0.01057980 54(1) 11(1) 3182.533 3057.265 0.00541181 54(1) 12(1) 3175.483 3055.206 0.02175516 54(1) 13(1) 3174.756 3053.295 0.01899138 54(1) 14(1) 1677.932 1641.360 0.15851153 54(1) 15(1) 1674.294 1639.761 0.00307909 54(1) 16(1) 1673.111 1635.238 0.11323722 54(1) 17(1) 1665.795 1631.947 0.00076013 54(1) 18(1) 1624.017 1595.260 0.00702023 54(1) 19(1) 1621.611 1592.531 0.01721226 54(1) 20(1) 1618.545 1587.734 0.00462518 54(1) 21(1) 1586.183 1559.314 0.00271091 54(1) 22(1) 1519.683 1491.646 0.00057431 54(1) 23(1) 1513.882 1487.831 0.00381359 54(1) 24(1) 1456.310 1429.827 0.67723193 54(1) 25(1) 1452.477 1425.267 0.05543740 54(1) 26(1) 1444.830 1414.856 0.24175977 54(1) 27(1) 1433.751 1405.320 0.18121374 54(1) 28(1) 1394.238 1371.513 0.00445167 54(1) 29(1) 1351.388 1327.493 0.00302334 54(1) 30(1) 1273.275 1255.989 0.10118960 54(1) 31(1) 1221.905 1208.654 0.00742059 54(1) 32(1) 1195.093 1172.199 0.00387836 54(1) 33(1) 1191.872 1168.421 0.00729139 54(1) 34(1) 1149.357 1139.616 0.01672109 54(1) 35(1) 1142.040 1130.712 0.06863713 54(1) 36(1) 1122.668 1109.765 0.32022312 54(1) 37(1) 1099.688 1088.954 0.20023990 54(1) 38(1) 1032.091 1018.433 0.06698598 54(1) 39(1) 1019.263 1004.995 0.23798120 54(1) 40(1) 1011.395 1000.531 0.02958280 54(1) 41(1) 950.963 942.527 0.14771235 54(1) 42(1) 887.273 878.247 0.09810734 54(1) 43(1) 880.569 875.192 0.54349970 54(1) 44(1) 867.063 858.218 1.12816671 54(1) 45(1) 821.158 815.885 0.31865080 54(1) 46(1) 759.855 755.999 0.72330142 54(1) 47(1) 663.630 665.570 0.01935638 54(1) 48(1) 609.320 608.306 0.03626082 54(1) 49(1) 484.243 484.575 0.00260070 54(1) 50(1) 445.314 442.867 0.00295841 54(1) 51(1) 425.802 423.088 0.11204192 54(1) 52(1) 423.144 423.490 0.00506596 54(1) 53(1) 373.802 377.657 0.00035346 55(1) 1(1) 3204.118 3070.382 0.02772903 55(1) 2(1) 3200.366 3062.983 0.00535145 55(1) 3(1) 3197.247 3058.267 0.04651140 55(1) 4(1) 3191.149 3056.339 0.08743421 55(1) 5(1) 3173.558 3036.409 0.04810503 55(1) 6(1) 3168.670 3039.950 0.00698273 55(1) 7(1) 3154.298 3013.782 0.06034602 55(1) 8(1) 3143.521 3021.614 0.00218729 55(1) 9(1) 3137.955 2998.429 0.03776497 55(1) 10(1) 3133.798 3011.072 0.03204786 55(1) 11(1) 3129.191 3000.068 0.01137486 55(1) 12(1) 3122.140 2998.000 0.04423186 55(1) 13(1) 3121.414 2996.114 0.04795804 55(1) 14(1) 1624.590 1583.618 0.00494380 55(1) 15(1) 1620.952 1582.585 0.00051328 55(1) 16(1) 1619.769 1578.104 0.01497197 55(1) 17(1) 1612.453 1574.830 0.00358895 55(1) 18(1) 1570.675 1537.907 0.01615417 55(1) 19(1) 1568.269 1535.205 0.00488155 55(1) 20(1) 1565.203 1530.353 0.00344841 55(1) 21(1) 1532.841 1501.804 0.05986653 55(1) 22(1) 1466.341 1434.551 0.00547470 55(1) 23(1) 1460.540 1430.663 0.00296417 55(1) 24(1) 1402.967 1372.642 0.01186921 55(1) 25(1) 1399.135 1368.077 0.00975007 55(1) 26(1) 1391.487 1358.266 0.02280574 55(1) 27(1) 1380.409 1349.413 0.00644081 55(1) 28(1) 1340.895 1314.518 0.00246613 55(1) 29(1) 1298.046 1270.398 0.00797439 55(1) 30(1) 1219.932 1199.013 0.01127838 55(1) 31(1) 1168.562 1151.566 0.00820054 55(1) 32(1) 1141.751 1114.209 0.00616425 55(1) 33(1) 1138.530 1111.017 0.00154829 55(1) 34(1) 1096.015 1081.910 0.05661211 55(1) 35(1) 1088.697 1072.772 0.07248716 55(1) 36(1) 1069.326 1052.522 0.06427235 55(1) 37(1) 1046.346 1031.795 0.00448280 55(1) 38(1) 978.748 961.215 0.00650941 55(1) 39(1) 965.921 948.143 0.03643856 55(1) 40(1) 958.052 943.432 0.00411758 55(1) 41(1) 897.620 885.548 0.02205637 55(1) 42(1) 833.930 821.056 1.79798837 55(1) 43(1) 827.227 818.104 0.08183006 55(1) 44(1) 813.721 799.079 0.10669202 55(1) 45(1) 767.815 758.626 0.46543036 55(1) 46(1) 706.513 700.145 11.88137665 55(1) 47(1) 610.287 608.349 0.01478825 55(1) 48(1) 555.977 550.788 0.03012216 55(1) 49(1) 430.900 427.631 0.00884988 55(1) 50(1) 391.972 385.521 0.01504818 55(1) 51(1) 372.460 367.195 0.00009097 55(1) 52(1) 369.802 366.295 0.00554972 55(1) 53(1) 320.460 319.888 0.00032852 55(1) 54(1) 284.189 288.702 0.00586906 56(1) 1(1) 3163.642 3030.438 0.12763732 56(1) 2(1) 3159.889 3023.089 0.03565398 56(1) 3(1) 3156.770 3018.934 0.04154998 56(1) 4(1) 3150.672 3016.628 0.18034234 56(1) 5(1) 3133.082 2996.832 0.01742565 56(1) 6(1) 3128.193 3000.370 0.09259487 56(1) 7(1) 3113.821 2974.259 0.07125136 56(1) 8(1) 3103.044 2982.103 0.00612142 56(1) 9(1) 3097.479 2958.671 0.37246307 56(1) 10(1) 3093.321 2971.523 0.03470210 56(1) 11(1) 3088.714 2960.546 0.10711236 56(1) 12(1) 3081.664 2958.337 22.57930820 56(1) 13(1) 3080.937 2956.565 1.12407407 56(1) 14(1) 1584.113 1544.443 0.06772321 56(1) 15(1) 1580.475 1542.858 0.00217784 56(1) 16(1) 1579.292 1538.543 0.03730481 56(1) 17(1) 1571.976 1535.062 0.00269360 56(1) 18(1) 1530.198 1498.220 0.01706341 56(1) 19(1) 1527.792 1495.599 0.01773164 56(1) 20(1) 1524.727 1490.696 0.00739795 56(1) 21(1) 1492.364 1461.582 0.18902951 56(1) 22(1) 1425.864 1394.592 0.00243012 56(1) 23(1) 1420.063 1390.760 0.00119272 56(1) 24(1) 1362.491 1332.577 0.00058108 56(1) 25(1) 1358.659 1328.216 0.00122228 56(1) 26(1) 1351.011 1318.595 0.00403523 56(1) 27(1) 1339.932 1309.462 0.00444467 56(1) 28(1) 1300.419 1274.608 0.02931010 56(1) 29(1) 1257.569 1230.842 0.02883986 56(1) 30(1) 1179.456 1159.079 0.54280173 56(1) 31(1) 1128.086 1111.922 0.04262367 56(1) 32(1) 1101.274 1074.861 1.71720014 56(1) 33(1) 1098.053 1071.121 0.00380881 56(1) 34(1) 1055.538 1042.207 0.10612483 56(1) 35(1) 1048.221 1032.930 0.01377233 56(1) 36(1) 1028.849 1012.508 0.05673258 56(1) 37(1) 1005.870 991.119 0.01044396 56(1) 38(1) 938.272 922.010 0.17536277 56(1) 39(1) 925.444 907.933 0.00339211 56(1) 40(1) 917.576 903.486 0.01135392 56(1) 41(1) 857.144 846.258 0.69904087 56(1) 42(1) 793.454 781.501 4.37259315 56(1) 43(1) 786.750 778.202 0.36887544 56(1) 44(1) 773.245 760.396 6.90867502 56(1) 45(1) 727.339 719.272 0.02844037 56(1) 46(1) 666.037 660.000 0.07032864 56(1) 47(1) 569.811 568.275 0.02667564 56(1) 48(1) 515.501 511.463 0.03600940 56(1) 49(1) 390.424 387.408 0.00831009 56(1) 50(1) 351.496 345.315 0.07272655 56(1) 51(1) 331.984 328.025 0.01226039 56(1) 52(1) 329.325 326.418 0.06255087 56(1) 53(1) 279.983 280.308 0.00101853 56(1) 54(1) 243.713 250.115 0.00332396 56(1) 55(1) 190.371 192.027 0.00395354 57(1) 1(1) 3143.087 3004.864 0.08801223 57(1) 2(1) 3139.334 2997.657 0.03759428 57(1) 3(1) 3136.215 2992.723 0.03674322 57(1) 4(1) 3130.118 2990.880 0.02500987 57(1) 5(1) 3112.527 2971.177 0.06027860 57(1) 6(1) 3107.639 2974.806 0.14386301 57(1) 7(1) 3093.267 2948.488 0.12346391 57(1) 8(1) 3082.490 2956.378 5.68675580 57(1) 9(1) 3076.924 2932.879 0.01122936 57(1) 10(1) 3072.766 2945.649 0.12332736 57(1) 11(1) 3068.159 2934.811 0.02528822 57(1) 12(1) 3061.109 2932.904 0.77443936 57(1) 13(1) 3060.382 2931.016 0.47116981 57(1) 14(1) 1563.559 1518.178 0.02183967 57(1) 15(1) 1559.920 1517.283 0.00200812 57(1) 16(1) 1558.737 1512.943 0.00795794 57(1) 17(1) 1551.421 1509.659 0.00311552 57(1) 18(1) 1509.644 1472.635 0.00080532 57(1) 19(1) 1507.237 1469.896 0.00483308 57(1) 20(1) 1504.172 1464.800 0.05234376 57(1) 21(1) 1471.809 1436.064 0.04669707 57(1) 22(1) 1405.310 1369.151 0.00236787 57(1) 23(1) 1399.508 1365.259 0.00388988 57(1) 24(1) 1341.936 1307.175 0.00224182 57(1) 25(1) 1338.104 1302.754 0.00980592 57(1) 26(1) 1330.456 1292.841 0.00849050 57(1) 27(1) 1319.378 1283.824 0.00842754 57(1) 28(1) 1279.864 1248.708 0.01079656 57(1) 29(1) 1237.015 1205.193 0.01384740 57(1) 30(1) 1158.901 1133.680 0.03665175 57(1) 31(1) 1107.531 1086.165 0.02398028 57(1) 32(1) 1080.720 1048.861 0.00638532 57(1) 33(1) 1077.499 1045.597 0.01618256 57(1) 34(1) 1034.983 1016.305 0.01773651 57(1) 35(1) 1027.666 1007.420 6.49247182 57(1) 36(1) 1008.294 986.780 0.01534058 57(1) 37(1) 985.315 966.607 0.01532751 57(1) 38(1) 917.717 895.810 0.01294729 57(1) 39(1) 904.889 882.831 0.00651705 57(1) 40(1) 897.021 877.749 0.01703822 57(1) 41(1) 836.589 820.586 1.43562949 57(1) 42(1) 772.899 755.490 2.14305058 57(1) 43(1) 766.196 752.398 0.03495157 57(1) 44(1) 752.690 734.651 0.37537261 57(1) 45(1) 706.784 694.291 6.11937563 57(1) 46(1) 645.482 632.792 0.66767821 57(1) 47(1) 549.256 543.015 0.00312379 57(1) 48(1) 494.946 485.186 0.20506112 57(1) 49(1) 369.869 361.794 0.02387511 57(1) 50(1) 330.941 319.924 0.16717776 57(1) 51(1) 311.429 301.893 0.00131308 57(1) 52(1) 308.770 300.998 0.04535287 57(1) 53(1) 259.428 254.742 0.00114157 57(1) 54(1) 223.158 223.280 0.00254603 57(1) 55(1) 169.816 165.920 0.00130638 57(1) 56(1) 129.339 126.108 0.00080369 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) 3088.695 2965.870 36.63799355 46.43529594 2(1) 3084.942 2951.136 24.67598061 52.03779299 3(1) 3081.823 2958.100 23.89474333 50.32701314 4(1) 3075.725 2943.448 42.19773461 47.80847282 5(1) 3058.135 2912.974 63.26193138 59.46133720 6(1) 3053.246 2921.533 62.14844482 38.08045920 7(1) 3038.874 2894.171 9.74598060 7.28917443 8(1) 3028.097 2902.467 18.42885428 18.39202461 9(1) 3022.531 2868.584 52.85631262 44.98062830 10(1) 3018.374 2894.478 31.83348548 35.32469632 11(1) 3013.767 2827.616 29.74473046 45.40576000 12(1) 3006.717 2869.912 40.66381025 12.16095446 13(1) 3005.990 2863.964 8.26730380 10.13448419 14(1) 1509.166 1466.802 15.64870226 17.31344233 15(1) 1505.528 1476.442 5.00006695 6.27437389 16(1) 1504.345 1455.292 14.02062897 9.06377410 17(1) 1497.029 1459.298 13.89534075 7.74864440 18(1) 1455.251 1422.269 25.97259227 2.36238424 19(1) 1452.845 1419.600 9.81222777 10.21035309 20(1) 1449.779 1414.679 22.86730471 17.02779908 21(1) 1417.417 1386.224 3.31182576 2.68894825 22(1) 1350.917 1318.187 3.17093505 2.85876732 23(1) 1345.116 1314.955 4.61429557 4.24464255 24(1) 1287.544 1257.142 2.65016931 1.77029422 25(1) 1283.712 1252.868 23.34250311 12.00187488 26(1) 1276.064 1243.020 14.47889014 10.80669398 27(1) 1264.985 1233.761 4.41801428 4.24508365 28(1) 1225.472 1198.821 1.22370625 1.46979558 29(1) 1182.622 1154.007 11.99405886 9.86415605 30(1) 1104.509 1084.069 169.28710573 68.92655085 31(1) 1053.139 1035.994 40.89682743 36.31505556 32(1) 1026.327 1002.647 132.73942587 62.21608819 33(1) 1023.106 995.638 18.62874457 42.62829676 34(1) 980.591 965.354 23.23205394 20.60713959 35(1) 973.274 959.521 12.67700918 5.71698928 36(1) 953.902 939.370 5.02215596 1.81263681 37(1) 930.923 916.257 4.96011819 3.46796468 38(1) 863.325 845.772 67.88153995 87.84439589 39(1) 850.497 832.579 18.64166670 19.47084599 40(1) 842.629 827.882 501.69771909 459.21468558 41(1) 782.197 770.112 429.11960563 361.72897291 42(1) 718.507 709.186 35.21665389 34.12146252 43(1) 711.803 702.308 168.97283834 127.11306691 44(1) 698.298 682.207 380.27232959 190.30020507 45(1) 652.392 643.142 63.77330566 57.84534035 46(1) 591.090 584.005 25.08652063 21.81770715 47(1) 494.864 492.986 17.67302196 17.55748197 48(1) 440.554 435.533 182.42380296 178.43379504 49(1) 315.477 311.990 88.98237546 87.73796897 50(1) 276.548 269.668 36.93155965 18.93426038 51(1) 257.037 283.404 8.32247043 90.33976542 52(1) 254.378 248.906 80.53786697 55.19332873 53(1) 205.036 207.018 62.05778887 56.76302800 54(1) 168.766 154.706 35.18206999 17.71063919 55(1) 115.424 114.292 13.80014251 6.11195265 56(1) 74.947 67.561 36.95869391 10.01547414 57(1) 54.392 46.316 4.67874378 13.52016036 Overtones --------- Mode(n) E(harm) E(anharm) DS(anharm) 1(2) 6177.390 5853.479 0.17903589 2(2) 6169.884 5802.875 0.32684933 3(2) 6163.646 5807.321 0.30171426 4(2) 6151.450 5810.187 0.35077364 5(2) 6116.269 5843.657 0.00876951 6(2) 6106.493 5785.950 0.32375651 7(2) 6077.748 5668.519 0.22426576 8(2) 6056.195 5738.023 0.29006324 9(2) 6045.063 5729.313 0.00562637 10(2) 6036.748 5746.117 0.10806891 11(2) 6027.534 5700.648 0.35009707 12(2) 6013.433 5767.463 0.03651233 13(2) 6011.980 5758.747 0.05176595 14(2) 3018.333 2950.329 6.36047547 15(2) 3011.056 2940.220 3.07215760 16(2) 3008.690 2935.805 9.34353359 17(2) 2994.058 2923.415 56.35489193 18(2) 2910.503 2841.192 0.29506214 19(2) 2905.690 2826.891 1.99104223 20(2) 2899.559 2816.672 0.87020596 21(2) 2834.834 2743.881 2.97449884 22(2) 2701.835 2629.974 0.12122080 23(2) 2690.232 2616.774 0.42559608 24(2) 2575.088 2510.969 0.01738499 25(2) 2567.423 2501.315 0.05031886 26(2) 2552.127 2477.416 0.00370640 27(2) 2529.971 2461.225 0.06400590 28(2) 2450.943 2395.372 0.09290905 29(2) 2365.245 2303.948 0.01526038 30(2) 2209.017 2164.574 0.11876255 31(2) 2106.277 2071.475 0.07452091 32(2) 2052.655 1993.983 0.02002698 33(2) 2046.213 1986.890 0.00523110 34(2) 1961.182 1931.075 0.13608023 35(2) 1946.548 1912.868 0.13135761 36(2) 1907.804 1872.036 0.00012077 37(2) 1861.845 1832.701 0.02043055 38(2) 1726.650 1689.776 0.09033217 39(2) 1700.994 1662.891 0.00606719 40(2) 1685.257 1653.787 0.25597423 41(2) 1564.394 1537.928 0.52700397 42(2) 1437.014 1406.341 1.84308833 43(2) 1423.607 1401.627 0.94037685 44(2) 1396.595 1369.468 0.37368002 45(2) 1304.784 1285.360 1.00941678 46(2) 1182.179 1165.639 0.45575687 47(2) 989.727 985.920 0.23808991 48(2) 881.108 870.678 0.86439283 49(2) 630.954 623.426 0.68333862 50(2) 553.097 537.459 0.04476011 51(2) 514.073 499.624 0.59595530 52(2) 508.756 499.758 0.01870240 53(2) 410.072 408.874 0.11114023 54(2) 337.532 347.016 0.13508172 55(2) 230.847 231.192 0.17817284 56(2) 149.894 151.188 0.05315878 57(2) 108.785 99.382 0.06294526 Combination Bands ----------------- Mode(n) Mode(n) E(harm) E(anharm) DS(anharm) 2(1) 1(1) 6173.637 5901.224 0.00057432 3(1) 1(1) 6170.518 5897.204 0.00134343 3(1) 2(1) 6166.765 5887.176 0.01970381 4(1) 1(1) 6164.420 5868.081 0.16265442 4(1) 2(1) 6160.667 5887.863 0.00078154 4(1) 3(1) 6157.548 5883.389 0.00241367 5(1) 1(1) 6146.829 5875.549 0.00021638 5(1) 2(1) 6143.077 5861.666 0.02186947 5(1) 3(1) 6139.957 5853.462 0.04104062 5(1) 4(1) 6133.860 5861.808 0.00027863 6(1) 1(1) 6141.941 5879.165 0.00012568 6(1) 2(1) 6138.188 5869.757 0.00324939 6(1) 3(1) 6135.069 5862.067 0.00627896 6(1) 4(1) 6128.972 5865.429 0.00006800 6(1) 5(1) 6111.381 5776.781 0.20387874 7(1) 1(1) 6127.569 5840.816 0.06206253 7(1) 2(1) 6123.816 5845.428 0.00005619 7(1) 3(1) 6120.697 5841.147 0.00022582 7(1) 4(1) 6114.599 5832.095 0.03833622 7(1) 5(1) 6097.009 5819.074 0.00117924 7(1) 6(1) 6092.121 5822.658 0.00120501 8(1) 1(1) 6116.792 5860.848 0.00000117 8(1) 2(1) 6113.039 5852.998 0.00046963 8(1) 3(1) 6109.920 5789.267 0.15899077 8(1) 4(1) 6103.823 5847.021 0.00020726 8(1) 5(1) 6086.232 5818.890 0.06172569 8(1) 6(1) 6081.344 5817.595 0.05943200 8(1) 7(1) 6066.972 5804.433 0.00024986 9(1) 1(1) 6111.226 5781.471 0.02618881 9(1) 2(1) 6107.473 5829.962 0.00116930 9(1) 3(1) 6104.354 5825.530 0.00049199 9(1) 4(1) 6098.257 5739.788 0.12349126 9(1) 5(1) 6080.666 5803.805 0.00104175 9(1) 6(1) 6075.778 5807.403 0.00048904 9(1) 7(1) 6061.406 5776.287 0.02446279 9(1) 8(1) 6050.629 5789.056 0.00076573 10(1) 1(1) 6107.069 5849.880 0.00012713 10(1) 2(1) 6103.316 5808.799 0.09532743 10(1) 3(1) 6100.197 5837.929 0.00459868 10(1) 4(1) 6094.099 5836.176 0.00079227 10(1) 5(1) 6076.509 5800.717 0.10357586 10(1) 6(1) 6071.621 5801.094 0.07023788 10(1) 7(1) 6057.248 5792.769 0.00793940 10(1) 8(1) 6046.471 5801.499 0.00242527 10(1) 9(1) 6040.906 5778.105 0.00010402 11(1) 1(1) 6102.462 5839.144 0.00007160 11(1) 2(1) 6098.709 5825.669 0.03048617 11(1) 3(1) 6095.590 5826.502 0.00919297 11(1) 4(1) 6089.492 5825.391 0.00019248 11(1) 5(1) 6071.902 5762.687 0.07205809 11(1) 6(1) 6067.013 5780.455 0.18800890 11(1) 7(1) 6052.641 5782.418 0.00031709 11(1) 8(1) 6041.864 5788.860 0.01625338 11(1) 9(1) 6036.299 5767.381 0.00017889 11(1) 10(1) 6032.141 5740.289 0.12101898 12(1) 1(1) 6095.411 5833.616 0.00388435 12(1) 2(1) 6091.659 5829.259 0.00272774 12(1) 3(1) 6088.540 5822.972 0.01953559 12(1) 4(1) 6082.442 5821.522 0.01702811 12(1) 5(1) 6064.851 5787.268 0.08425768 12(1) 6(1) 6059.963 5801.971 0.02750255 12(1) 7(1) 6045.591 5721.441 0.16896375 12(1) 8(1) 6034.814 5786.896 0.00275829 12(1) 9(1) 6029.248 5764.595 0.01701345 12(1) 10(1) 6025.091 5776.662 0.00219733 12(1) 11(1) 6020.484 5749.204 0.05080314 13(1) 1(1) 6094.685 5832.261 0.00264170 13(1) 2(1) 6090.932 5827.002 0.00600882 13(1) 3(1) 6087.813 5820.853 0.00881109 13(1) 4(1) 6081.715 5820.211 0.00972256 13(1) 5(1) 6064.125 5781.864 0.10079893 13(1) 6(1) 6059.236 5799.379 0.03867440 13(1) 7(1) 6044.864 5731.616 0.14854748 13(1) 8(1) 6034.087 5784.397 0.00082869 13(1) 9(1) 6028.522 5762.907 0.01238663 13(1) 10(1) 6024.364 5772.032 0.01786404 13(1) 11(1) 6019.757 5741.376 0.05626214 13(1) 12(1) 6012.707 5698.580 0.01856408 14(1) 1(1) 4597.861 4416.134 0.16499175 14(1) 2(1) 4594.108 4415.645 0.00098225 14(1) 3(1) 4590.989 4411.110 0.00013835 14(1) 4(1) 4584.892 4399.675 0.13509129 14(1) 5(1) 4567.301 4389.225 0.00100332 14(1) 6(1) 4562.413 4392.874 0.00114566 14(1) 7(1) 4548.041 4367.967 0.02839025 14(1) 8(1) 4537.264 4374.626 0.00025699 14(1) 9(1) 4531.698 4334.457 0.15755943 14(1) 10(1) 4527.541 4364.137 0.00146771 14(1) 11(1) 4522.933 4354.032 0.00046703 14(1) 12(1) 4515.883 4350.394 0.00283633 14(1) 13(1) 4515.157 4348.108 0.00415049 15(1) 1(1) 4594.223 4421.306 0.00699042 15(1) 2(1) 4590.470 4413.997 0.01187830 15(1) 3(1) 4587.351 4409.258 0.01126704 15(1) 4(1) 4581.253 4407.847 0.01547195 15(1) 5(1) 4563.663 4380.462 0.12812962 15(1) 6(1) 4558.774 4391.371 0.16464023 15(1) 7(1) 4544.402 4365.325 0.00269330 15(1) 8(1) 4533.625 4374.819 0.01785159 15(1) 9(1) 4528.059 4350.710 0.01104982 15(1) 10(1) 4523.902 4360.608 0.04924092 15(1) 11(1) 4519.295 4340.659 0.12160912 15(1) 12(1) 4512.245 4344.702 0.00793352 15(1) 13(1) 4511.518 4341.497 0.01579928 15(1) 14(1) 3014.694 2934.191 14.03068769 16(1) 1(1) 4593.040 4409.156 0.13673366 16(1) 2(1) 4589.287 4410.245 0.00179646 16(1) 3(1) 4586.168 4405.673 0.00142101 16(1) 4(1) 4580.070 4396.772 0.23853799 16(1) 5(1) 4562.479 4383.563 0.00755320 16(1) 6(1) 4557.591 4387.460 0.00755990 16(1) 7(1) 4543.219 4360.025 0.02866725 16(1) 8(1) 4532.442 4369.290 0.00161647 16(1) 9(1) 4526.876 4328.396 0.16702600 16(1) 10(1) 4522.719 4359.382 0.00120690 16(1) 11(1) 4518.112 4348.601 0.00495067 16(1) 12(1) 4511.062 4343.966 0.00709272 16(1) 13(1) 4510.335 4344.519 0.00158902 16(1) 14(1) 3013.511 2922.959 6.60533881 16(1) 15(1) 3009.873 2927.026 15.10758727 17(1) 1(1) 4585.724 4413.921 0.00018736 17(1) 2(1) 4581.971 4406.398 0.00355490 17(1) 3(1) 4578.852 4401.638 0.00494606 17(1) 4(1) 4572.754 4400.164 0.00032526 17(1) 5(1) 4555.164 4372.349 0.11409452 17(1) 6(1) 4550.275 4380.481 0.19136292 17(1) 7(1) 4535.903 4357.441 0.00067126 17(1) 8(1) 4525.126 4366.116 0.03968056 17(1) 9(1) 4519.561 4342.236 0.00024522 17(1) 10(1) 4515.403 4354.956 0.08950008 17(1) 11(1) 4510.796 4334.643 0.21397879 17(1) 12(1) 4503.746 4336.505 0.14243929 17(1) 13(1) 4503.019 4332.927 0.19039526 17(1) 14(1) 3006.195 2925.586 70.81370477 17(1) 15(1) 3002.557 2980.259 12.78324918 17(1) 16(1) 3001.374 2919.193 10.89664984 18(1) 1(1) 4543.946 4376.218 0.00042663 18(1) 2(1) 4540.193 4367.091 0.04211873 18(1) 3(1) 4537.074 4359.433 0.08285374 18(1) 4(1) 4530.977 4362.890 0.00227784 18(1) 5(1) 4513.386 4343.150 0.00094488 18(1) 6(1) 4508.498 4346.796 0.00613687 18(1) 7(1) 4494.126 4311.325 0.14865445 18(1) 8(1) 4483.349 4329.690 0.06954954 18(1) 9(1) 4477.783 4305.009 0.00367520 18(1) 10(1) 4473.626 4318.246 0.01260127 18(1) 11(1) 4469.018 4306.836 0.00071882 18(1) 12(1) 4461.968 4307.476 0.07597301 18(1) 13(1) 4461.242 4304.982 0.01766865 18(1) 14(1) 2964.418 2890.271 0.01121564 18(1) 15(1) 2960.779 2888.463 0.44192472 18(1) 16(1) 2959.596 2884.862 0.07145864 18(1) 17(1) 2952.281 2881.465 0.01955039 19(1) 1(1) 4541.540 4373.976 0.00016985 19(1) 2(1) 4537.787 4364.589 0.04102351 19(1) 3(1) 4534.668 4351.786 0.13597094 19(1) 4(1) 4528.570 4360.352 0.00102803 19(1) 5(1) 4510.979 4339.992 0.03205068 19(1) 6(1) 4506.091 4343.787 0.01132431 19(1) 7(1) 4491.719 4314.363 0.05596987 19(1) 8(1) 4480.942 4327.532 0.16147350 19(1) 9(1) 4475.376 4302.406 0.00121491 19(1) 10(1) 4471.219 4315.504 0.02333140 19(1) 11(1) 4466.612 4304.143 0.06136738 19(1) 12(1) 4459.562 4302.879 0.00758726 19(1) 13(1) 4458.835 4300.722 0.04121874 19(1) 14(1) 2962.011 2887.811 0.01316321 19(1) 15(1) 2958.373 2884.392 1.33417168 19(1) 16(1) 2957.190 2882.344 0.09074862 19(1) 17(1) 2949.874 2877.863 0.46823604 19(1) 18(1) 2908.096 2828.239 1.23616696 20(1) 1(1) 4538.474 4368.830 0.00017130 20(1) 2(1) 4534.721 4351.329 0.15636208 20(1) 3(1) 4531.602 4357.035 0.01864966 20(1) 4(1) 4525.505 4355.377 0.00065203 20(1) 5(1) 4507.914 4335.435 0.00986155 20(1) 6(1) 4503.026 4339.072 0.00579853 20(1) 7(1) 4488.654 4307.679 0.07494079 20(1) 8(1) 4477.877 4320.947 0.00148387 20(1) 9(1) 4472.311 4297.518 0.00456159 20(1) 10(1) 4468.154 4311.481 0.11083078 20(1) 11(1) 4463.547 4298.727 0.05517601 20(1) 12(1) 4456.496 4298.607 0.01652402 20(1) 13(1) 4455.770 4296.306 0.03343511 20(1) 14(1) 2958.946 2882.733 0.01713723 20(1) 15(1) 2955.307 2880.359 0.61210761 20(1) 16(1) 2954.124 2877.385 0.16373555 20(1) 17(1) 2946.809 2873.582 0.16729251 20(1) 18(1) 2905.031 2825.648 1.79071473 20(1) 19(1) 2902.624 2827.666 1.51926540 21(1) 1(1) 4506.112 4334.953 0.25850939 21(1) 2(1) 4502.359 4333.561 0.00097231 21(1) 3(1) 4499.240 4328.988 0.00096855 21(1) 4(1) 4493.142 4321.842 0.28689788 21(1) 5(1) 4475.552 4307.168 0.00022942 21(1) 6(1) 4470.663 4310.759 0.00034947 21(1) 7(1) 4456.291 4284.174 0.13816336 21(1) 8(1) 4445.514 4292.456 0.00091180 21(1) 9(1) 4439.949 4249.196 0.35664729 21(1) 10(1) 4435.791 4281.603 0.00305168 21(1) 11(1) 4431.184 4270.760 0.00074404 21(1) 12(1) 4424.134 4268.554 0.04418954 21(1) 13(1) 4423.407 4266.677 0.03369296 21(1) 14(1) 2926.583 2850.153 0.76198808 21(1) 15(1) 2922.945 2853.150 0.04102206 21(1) 16(1) 2921.762 2844.348 0.80552304 21(1) 17(1) 2914.446 2845.510 0.00073980 21(1) 18(1) 2872.669 2808.176 0.04002598 21(1) 19(1) 2870.262 2805.722 0.01062901 21(1) 20(1) 2867.197 2800.501 0.02073097 22(1) 1(1) 4439.612 4273.620 0.00011076 22(1) 2(1) 4435.859 4265.371 0.00524353 22(1) 3(1) 4432.740 4260.792 0.00611944 22(1) 4(1) 4426.643 4259.865 0.00015958 22(1) 5(1) 4409.052 4238.758 0.02242458 22(1) 6(1) 4404.164 4244.036 0.00173245 22(1) 7(1) 4389.792 4217.167 0.00063719 22(1) 8(1) 4379.015 4225.115 0.00984263 22(1) 9(1) 4373.449 4201.880 0.00066627 22(1) 10(1) 4369.291 4214.937 0.00215596 22(1) 11(1) 4364.684 4206.245 0.07633429 22(1) 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0.09616598 34(1) 13(1) 3986.581 3845.847 0.07883681 34(1) 14(1) 2489.757 2432.265 0.12088328 34(1) 15(1) 2486.119 2433.312 0.00301846 34(1) 16(1) 2484.936 2427.178 0.00927500 34(1) 17(1) 2477.620 2425.584 0.00371848 34(1) 18(1) 2435.843 2387.765 0.04123499 34(1) 19(1) 2433.436 2385.640 0.02526240 34(1) 20(1) 2430.371 2380.467 0.02783308 34(1) 21(1) 2398.008 2350.063 0.09906155 34(1) 22(1) 2331.508 2285.268 0.00320643 34(1) 23(1) 2325.707 2281.445 0.00880474 34(1) 24(1) 2268.135 2223.316 0.01837930 34(1) 25(1) 2264.303 2218.753 0.00487720 34(1) 26(1) 2256.655 2203.775 0.21506312 34(1) 27(1) 2245.577 2197.097 0.00963146 34(1) 28(1) 2206.063 2165.054 0.01071029 34(1) 29(1) 2163.213 2121.052 0.00172970 34(1) 30(1) 2085.100 2049.770 0.01704856 34(1) 31(1) 2033.730 2002.166 0.02783544 34(1) 32(1) 2006.919 1963.064 0.04816541 34(1) 33(1) 2003.697 1961.151 0.01452531 35(1) 1(1) 4061.969 3911.576 0.01511288 35(1) 2(1) 4058.216 3904.489 0.00375186 35(1) 3(1) 4055.097 3899.921 0.00033297 35(1) 4(1) 4048.999 3896.502 0.06022413 35(1) 5(1) 4031.408 3878.080 0.00274200 35(1) 6(1) 4026.520 3881.666 0.00052994 35(1) 7(1) 4012.148 3853.378 0.15226882 35(1) 8(1) 4001.371 3863.339 0.00310754 35(1) 9(1) 3995.805 3838.996 0.10271975 35(1) 10(1) 3991.648 3852.579 0.00449971 35(1) 11(1) 3987.041 3841.653 0.00194099 35(1) 12(1) 3979.990 3837.611 0.11644657 35(1) 13(1) 3979.264 3836.029 0.12540334 35(1) 14(1) 2482.440 2423.144 0.06980055 35(1) 15(1) 2478.802 2424.171 0.00223587 35(1) 16(1) 2477.619 2417.691 0.05592736 35(1) 17(1) 2470.303 2416.402 0.00135457 35(1) 18(1) 2428.525 2378.785 0.09051216 35(1) 19(1) 2426.119 2376.404 0.03263596 35(1) 20(1) 2423.053 2371.330 0.03995457 35(1) 21(1) 2390.691 2340.733 0.10562778 35(1) 22(1) 2324.191 2276.001 0.00767313 35(1) 23(1) 2318.390 2272.209 0.01053966 35(1) 24(1) 2260.818 2214.065 0.00370850 35(1) 25(1) 2256.985 2209.355 0.00919366 35(1) 26(1) 2249.337 2196.335 0.32429958 35(1) 27(1) 2238.259 2186.850 0.03015572 35(1) 28(1) 2198.745 2155.893 0.00027357 35(1) 29(1) 2155.896 2111.856 0.00320236 35(1) 30(1) 2077.782 2040.554 0.00396222 35(1) 31(1) 2026.412 1993.131 0.01300837 35(1) 32(1) 1999.601 1953.219 0.07254224 35(1) 33(1) 1996.380 1951.751 0.01506387 35(1) 34(1) 1953.865 1921.502 0.01763474 36(1) 1(1) 4042.597 3891.451 0.00035039 36(1) 2(1) 4038.844 3882.943 0.00226094 36(1) 3(1) 4035.725 3878.472 0.00878569 36(1) 4(1) 4029.627 3877.702 0.00081650 36(1) 5(1) 4012.037 3856.922 0.03668454 36(1) 6(1) 4007.148 3860.005 0.08274458 36(1) 7(1) 3992.776 3834.984 0.00644150 36(1) 8(1) 3981.999 3842.376 0.00382619 36(1) 9(1) 3976.434 3819.721 0.00366647 36(1) 10(1) 3972.276 3831.441 0.00035923 36(1) 11(1) 3967.669 3821.161 0.11092862 36(1) 12(1) 3960.619 3819.367 0.01111998 36(1) 13(1) 3959.892 3817.507 0.02600657 36(1) 14(1) 2463.068 2405.165 0.00654975 36(1) 15(1) 2459.430 2402.888 0.01342830 36(1) 16(1) 2458.247 2399.737 0.00343841 36(1) 17(1) 2450.931 2394.765 0.03461062 36(1) 18(1) 2409.154 2358.976 0.04952756 36(1) 19(1) 2406.747 2356.113 0.01027023 36(1) 20(1) 2403.682 2351.395 0.06040467 36(1) 21(1) 2371.319 2323.074 0.00311105 36(1) 22(1) 2304.819 2254.856 0.02906371 36(1) 23(1) 2299.018 2250.691 0.15344457 36(1) 24(1) 2241.446 2192.083 0.04544928 36(1) 25(1) 2237.614 2187.932 0.18024413 36(1) 26(1) 2229.966 2179.751 0.00148252 36(1) 27(1) 2218.888 2170.468 0.00143493 36(1) 28(1) 2179.374 2134.255 0.16208451 36(1) 29(1) 2136.524 2088.983 0.03875972 36(1) 30(1) 2058.411 2019.680 0.52960722 36(1) 31(1) 2007.041 1972.333 0.03182490 36(1) 32(1) 1980.230 1935.040 0.00491190 36(1) 33(1) 1977.008 1928.804 0.00202747 36(1) 34(1) 1934.493 1903.220 0.00531249 36(1) 35(1) 1927.176 1894.012 0.00670259 37(1) 1(1) 4019.617 3870.846 0.00008565 37(1) 2(1) 4015.865 3862.608 0.03232013 37(1) 3(1) 4012.746 3858.245 0.03664992 37(1) 4(1) 4006.648 3857.042 0.00103665 37(1) 5(1) 3989.057 3836.357 0.01143372 37(1) 6(1) 3984.169 3840.237 0.00125474 37(1) 7(1) 3969.797 3814.389 0.00808660 37(1) 8(1) 3959.020 3820.160 0.05888669 37(1) 9(1) 3953.454 3799.066 0.00282833 37(1) 10(1) 3949.297 3809.896 0.16524521 37(1) 11(1) 3944.690 3799.214 0.03785501 37(1) 12(1) 3937.639 3797.988 0.02398338 37(1) 13(1) 3936.913 3795.889 0.07738979 37(1) 14(1) 2440.089 2384.486 0.00568453 37(1) 15(1) 2436.451 2379.636 0.01034811 37(1) 16(1) 2435.267 2378.933 0.00161150 37(1) 17(1) 2427.952 2372.566 0.08953003 37(1) 18(1) 2386.174 2338.120 0.00630867 37(1) 19(1) 2383.768 2334.825 0.00587362 37(1) 20(1) 2380.702 2330.324 0.01065622 37(1) 21(1) 2348.340 2302.426 0.00181224 37(1) 22(1) 2281.840 2235.029 0.07312636 37(1) 23(1) 2276.039 2231.286 0.00434616 37(1) 24(1) 2218.466 2171.392 0.20020615 37(1) 25(1) 2214.634 2167.357 0.02745826 37(1) 26(1) 2206.986 2159.125 0.01468377 37(1) 27(1) 2195.908 2149.939 0.00144443 37(1) 28(1) 2156.394 2112.781 0.22944928 37(1) 29(1) 2113.545 2068.925 0.03225669 37(1) 30(1) 2035.431 1999.976 0.01905982 37(1) 31(1) 1984.061 1953.045 0.22328867 37(1) 32(1) 1957.250 1915.201 0.00722719 37(1) 33(1) 1954.029 1911.382 0.00143347 37(1) 34(1) 1911.514 1882.657 0.02197597 37(1) 35(1) 1904.196 1873.467 0.00901221 37(1) 36(1) 1884.825 1853.545 0.16289654 38(1) 1(1) 3952.020 3800.312 0.00276880 38(1) 2(1) 3948.267 3793.094 0.01245217 38(1) 3(1) 3945.148 3788.257 0.01365170 38(1) 4(1) 3939.050 3786.521 0.00167498 38(1) 5(1) 3921.459 3766.629 0.00701878 38(1) 6(1) 3916.571 3769.772 0.02267583 38(1) 7(1) 3902.199 3743.819 0.02251576 38(1) 8(1) 3891.422 3751.468 0.09865457 38(1) 9(1) 3885.856 3728.558 0.00570620 38(1) 10(1) 3881.699 3740.873 0.07536121 38(1) 11(1) 3877.092 3729.702 0.03162715 38(1) 12(1) 3870.042 3727.841 0.03383145 38(1) 13(1) 3869.315 3725.898 0.05146978 38(1) 14(1) 2372.491 2313.920 0.00869082 38(1) 15(1) 2368.853 2310.551 0.06407733 38(1) 16(1) 2367.670 2308.332 0.00522203 38(1) 17(1) 2360.354 2302.088 0.00181142 38(1) 18(1) 2318.576 2268.406 0.00064224 38(1) 19(1) 2316.170 2264.090 0.05295974 38(1) 20(1) 2313.104 2259.724 0.01430843 38(1) 21(1) 2280.742 2231.932 0.01125564 38(1) 22(1) 2214.242 2163.593 0.01453664 38(1) 23(1) 2208.441 2159.840 0.00616414 38(1) 24(1) 2150.869 2101.665 0.02578375 38(1) 25(1) 2147.036 2097.549 0.04071752 38(1) 26(1) 2139.389 2088.643 0.00987033 38(1) 27(1) 2128.310 2079.338 0.00400647 38(1) 28(1) 2088.797 2042.617 0.02113376 38(1) 29(1) 2045.947 1999.673 0.17156646 38(1) 30(1) 1967.834 1928.599 0.01496259 38(1) 31(1) 1916.464 1881.565 0.03835881 38(1) 32(1) 1889.652 1844.337 0.01242995 38(1) 33(1) 1886.431 1839.182 0.00065244 38(1) 34(1) 1843.916 1812.166 0.00596807 38(1) 35(1) 1836.599 1802.974 0.00260314 38(1) 36(1) 1817.227 1780.782 0.25796726 38(1) 37(1) 1794.247 1759.961 0.07931939 39(1) 1(1) 3939.192 3787.172 0.00047912 39(1) 2(1) 3935.439 3779.124 0.00623417 39(1) 3(1) 3932.320 3775.152 0.01026582 39(1) 4(1) 3926.222 3773.434 0.00061310 39(1) 5(1) 3908.632 3753.980 0.03850458 39(1) 6(1) 3903.743 3757.157 0.10278137 39(1) 7(1) 3889.371 3730.715 0.00071743 39(1) 8(1) 3878.594 3739.252 0.01099746 39(1) 9(1) 3873.029 3715.442 0.00059020 39(1) 10(1) 3868.871 3727.875 0.01123138 39(1) 11(1) 3864.264 3717.524 0.01456103 39(1) 12(1) 3857.214 3715.381 0.00663062 39(1) 13(1) 3856.487 3713.593 0.00832455 39(1) 14(1) 2359.664 2300.921 0.00055781 39(1) 15(1) 2356.025 2298.621 0.03202247 39(1) 16(1) 2354.842 2295.534 0.00168159 39(1) 17(1) 2347.526 2290.537 0.07787397 39(1) 18(1) 2305.749 2254.648 0.01349709 39(1) 19(1) 2303.342 2251.749 0.03802091 39(1) 20(1) 2300.277 2247.061 0.02762379 39(1) 21(1) 2267.914 2218.794 0.00041888 39(1) 22(1) 2201.414 2149.030 0.03956546 39(1) 23(1) 2195.613 2145.305 0.10597081 39(1) 24(1) 2138.041 2088.280 0.04589881 39(1) 25(1) 2134.209 2083.141 0.00812824 39(1) 26(1) 2126.561 2075.499 0.00597280 39(1) 27(1) 2115.483 2066.283 0.00086875 39(1) 28(1) 2075.969 2029.432 0.00614332 39(1) 29(1) 2033.120 1985.605 0.16788310 39(1) 30(1) 1955.006 1915.271 0.13942303 39(1) 31(1) 1903.636 1867.780 0.05391770 39(1) 32(1) 1876.825 1830.747 0.03695345 39(1) 33(1) 1873.604 1824.443 0.11774689 39(1) 34(1) 1831.088 1798.852 0.00575524 39(1) 35(1) 1823.771 1789.697 0.00390051 39(1) 36(1) 1804.399 1767.163 0.01874603 39(1) 37(1) 1781.420 1747.659 0.01341489 39(1) 38(1) 1713.822 1676.602 0.06223546 40(1) 1(1) 3931.323 3782.514 0.01882146 40(1) 2(1) 3927.571 3773.660 0.08577291 40(1) 3(1) 3924.452 3768.585 0.04779243 40(1) 4(1) 3918.354 3768.560 0.00982743 40(1) 5(1) 3900.763 3748.754 0.02871415 40(1) 6(1) 3895.875 3752.410 0.06523635 40(1) 7(1) 3881.503 3726.181 0.00630966 40(1) 8(1) 3870.726 3733.155 0.13097678 40(1) 9(1) 3865.160 3710.653 0.01837937 40(1) 10(1) 3861.003 3722.402 0.05574114 40(1) 11(1) 3856.396 3712.336 0.05143421 40(1) 12(1) 3849.345 3710.272 0.00563541 40(1) 13(1) 3848.619 3708.358 0.01841888 40(1) 14(1) 2351.795 2296.180 0.00446048 40(1) 15(1) 2348.157 2295.001 0.01071347 40(1) 16(1) 2346.974 2290.583 0.01381094 40(1) 17(1) 2339.658 2287.046 0.00167836 40(1) 18(1) 2297.880 2249.742 0.00246676 40(1) 19(1) 2295.474 2246.226 0.12362177 40(1) 20(1) 2292.408 2241.386 0.01219763 40(1) 21(1) 2260.046 2214.019 0.00872341 40(1) 22(1) 2193.546 2146.935 0.03497651 40(1) 23(1) 2187.745 2142.519 0.02450411 40(1) 24(1) 2130.173 2084.792 0.00204544 40(1) 25(1) 2126.340 2079.961 0.02087934 40(1) 26(1) 2118.692 2070.435 0.00114624 40(1) 27(1) 2107.614 2061.451 0.00065127 40(1) 28(1) 2068.100 2026.340 0.00673158 40(1) 29(1) 2025.251 1982.827 0.09668702 40(1) 30(1) 1947.137 1911.540 0.04970777 40(1) 31(1) 1895.767 1864.024 0.01265360 40(1) 32(1) 1868.956 1827.006 0.00153058 40(1) 33(1) 1865.735 1822.892 0.02441955 40(1) 34(1) 1823.220 1794.285 0.01763696 40(1) 35(1) 1815.902 1785.070 0.02417553 40(1) 36(1) 1796.531 1764.490 0.01424523 40(1) 37(1) 1773.551 1744.279 0.01435585 40(1) 38(1) 1705.954 1672.895 0.04807293 40(1) 39(1) 1693.126 1660.037 0.06189797 41(1) 1(1) 3870.892 3724.886 0.00446634 41(1) 2(1) 3867.139 3715.045 0.03600198 41(1) 3(1) 3864.020 3712.339 0.03424332 41(1) 4(1) 3857.922 3711.044 0.01093221 41(1) 5(1) 3840.331 3690.836 0.03861356 41(1) 6(1) 3835.443 3694.495 0.01465548 41(1) 7(1) 3821.071 3668.139 0.00113325 41(1) 8(1) 3810.294 3675.781 0.03999351 41(1) 9(1) 3804.728 3653.047 0.00778989 41(1) 10(1) 3800.571 3665.324 0.14320697 41(1) 11(1) 3795.964 3654.506 0.00973415 41(1) 12(1) 3788.913 3652.371 0.02687992 41(1) 13(1) 3788.187 3650.479 0.02374863 41(1) 14(1) 2291.363 2238.529 0.00233995 41(1) 15(1) 2287.725 2237.105 0.00530236 41(1) 16(1) 2286.542 2232.995 0.00511388 41(1) 17(1) 2279.226 2229.009 0.00065975 41(1) 18(1) 2237.448 2191.447 0.04837284 41(1) 19(1) 2235.042 2189.356 0.08756694 41(1) 20(1) 2231.976 2183.589 0.04133253 41(1) 21(1) 2199.614 2156.341 0.00682787 41(1) 22(1) 2133.114 2088.919 0.03000250 41(1) 23(1) 2127.313 2085.123 0.03248671 41(1) 24(1) 2069.741 2027.484 0.01576941 41(1) 25(1) 2065.908 2023.013 0.04890937 41(1) 26(1) 2058.261 2012.541 0.05892388 41(1) 27(1) 2047.182 2003.761 0.00225496 41(1) 28(1) 2007.669 1968.911 0.02867118 41(1) 29(1) 1964.819 1924.432 0.15744181 41(1) 30(1) 1886.706 1853.798 0.10961925 41(1) 31(1) 1835.336 1806.227 0.06131841 41(1) 32(1) 1808.524 1769.254 0.01108904 41(1) 33(1) 1805.303 1765.399 0.03729245 41(1) 34(1) 1762.788 1736.491 0.05390778 41(1) 35(1) 1755.471 1727.310 0.00436690 41(1) 36(1) 1736.099 1706.879 0.00858368 41(1) 37(1) 1713.119 1686.370 0.08039001 41(1) 38(1) 1645.522 1615.589 0.05346022 41(1) 39(1) 1632.694 1602.185 0.03977555 41(1) 40(1) 1624.826 1594.986 0.48108481 42(1) 1(1) 3807.202 3660.286 0.00488891 42(1) 2(1) 3803.449 3651.124 0.02968186 42(1) 3(1) 3800.330 3644.996 0.08431406 42(1) 4(1) 3794.232 3646.523 0.00714976 42(1) 5(1) 3776.641 3626.172 0.06494439 42(1) 6(1) 3771.753 3629.883 0.00657666 42(1) 7(1) 3757.381 3603.696 0.00602773 42(1) 8(1) 3746.604 3611.924 0.09244839 42(1) 9(1) 3741.038 3588.539 0.00280524 42(1) 10(1) 3736.881 3600.826 0.02357081 42(1) 11(1) 3732.274 3590.122 0.01728472 42(1) 12(1) 3725.223 3588.087 0.04912196 42(1) 13(1) 3724.497 3586.265 0.00343440 42(1) 14(1) 2227.673 2173.933 0.00360741 42(1) 15(1) 2224.035 2172.680 0.01394078 42(1) 16(1) 2222.852 2168.545 0.00329312 42(1) 17(1) 2215.536 2164.583 0.00757895 42(1) 18(1) 2173.758 2127.950 0.22906594 42(1) 19(1) 2171.352 2128.851 0.05770583 42(1) 20(1) 2168.286 2119.782 0.07685587 42(1) 21(1) 2135.924 2092.006 0.00647287 42(1) 22(1) 2069.424 2024.358 0.03356505 42(1) 23(1) 2063.623 2020.679 0.01105465 42(1) 24(1) 2006.051 1962.362 0.01769909 42(1) 25(1) 2002.218 1957.062 0.14916006 42(1) 26(1) 1994.570 1948.398 0.07320015 42(1) 27(1) 1983.492 1939.265 0.02215675 42(1) 28(1) 1943.978 1903.815 0.02360000 42(1) 29(1) 1901.129 1859.858 0.45629833 42(1) 30(1) 1823.015 1789.528 0.08659684 42(1) 31(1) 1771.645 1742.202 0.11947776 42(1) 32(1) 1744.834 1704.819 0.01360427 42(1) 33(1) 1741.613 1701.070 0.08437745 42(1) 34(1) 1699.098 1672.592 0.00926421 42(1) 35(1) 1691.781 1662.496 0.00211628 42(1) 36(1) 1672.409 1642.419 0.00405921 42(1) 37(1) 1649.429 1622.204 0.12860900 42(1) 38(1) 1581.832 1551.278 0.03174595 42(1) 39(1) 1569.004 1537.755 0.00275072 42(1) 40(1) 1561.135 1532.877 0.28203427 42(1) 41(1) 1500.704 1475.265 1.19855383 43(1) 1(1) 3800.498 3656.181 0.08127399 43(1) 2(1) 3796.745 3649.439 0.03706727 43(1) 3(1) 3793.626 3645.059 0.00655010 43(1) 4(1) 3787.529 3642.626 0.03374422 43(1) 5(1) 3769.938 3623.229 0.00379729 43(1) 6(1) 3765.050 3626.781 0.00776832 43(1) 7(1) 3750.678 3597.189 0.03157863 43(1) 8(1) 3739.901 3608.513 0.00512223 43(1) 9(1) 3734.335 3584.804 0.01243635 43(1) 10(1) 3730.178 3596.829 0.04488000 43(1) 11(1) 3725.570 3586.670 0.01141043 43(1) 12(1) 3718.520 3583.297 0.06969944 43(1) 13(1) 3717.794 3581.702 0.07104079 43(1) 14(1) 2220.970 2169.812 0.03505703 43(1) 15(1) 2217.331 2169.347 0.01676420 43(1) 16(1) 2216.148 2164.531 0.01720894 43(1) 17(1) 2208.833 2161.472 0.00084941 43(1) 18(1) 2167.055 2126.548 0.13474246 43(1) 19(1) 2164.648 2122.433 0.06618278 43(1) 20(1) 2161.583 2117.232 0.03823390 43(1) 21(1) 2129.221 2088.605 0.06131193 43(1) 22(1) 2062.721 2021.240 0.00660672 43(1) 23(1) 2056.920 2017.293 0.00676181 43(1) 24(1) 1999.347 1959.389 0.03390352 43(1) 25(1) 1995.515 1954.326 0.03397296 43(1) 26(1) 1987.867 1944.961 0.17821605 43(1) 27(1) 1976.789 1935.073 0.05555645 43(1) 28(1) 1937.275 1901.057 0.03429893 43(1) 29(1) 1894.426 1856.873 0.04928863 43(1) 30(1) 1816.312 1785.710 0.03611216 43(1) 31(1) 1764.942 1738.395 0.01166335 43(1) 32(1) 1738.131 1701.710 0.04203162 43(1) 33(1) 1734.910 1697.957 0.04612751 43(1) 34(1) 1692.395 1670.395 0.01903567 43(1) 35(1) 1685.077 1660.436 0.16154754 43(1) 36(1) 1665.706 1639.105 0.00741420 43(1) 37(1) 1642.726 1618.691 0.05282324 43(1) 38(1) 1575.128 1548.104 0.01584076 43(1) 39(1) 1562.301 1534.785 0.01172539 43(1) 40(1) 1554.432 1529.271 0.32432262 43(1) 41(1) 1494.000 1471.887 1.38949773 43(1) 42(1) 1430.310 1406.826 0.87693933 44(1) 1(1) 3786.992 3639.883 0.01175224 44(1) 2(1) 3783.240 3631.881 0.00706145 44(1) 3(1) 3780.121 3627.823 0.09131273 44(1) 4(1) 3774.023 3626.228 0.00427909 44(1) 5(1) 3756.432 3605.941 0.04939988 44(1) 6(1) 3751.544 3609.420 0.01517236 44(1) 7(1) 3737.172 3583.433 0.01803682 44(1) 8(1) 3726.395 3589.591 0.11470096 44(1) 9(1) 3720.829 3568.253 0.00201700 44(1) 10(1) 3716.672 3580.986 0.02133496 44(1) 11(1) 3712.065 3569.922 0.02265642 44(1) 12(1) 3705.014 3567.408 0.05151687 44(1) 13(1) 3704.288 3565.513 0.05407874 44(1) 14(1) 2207.464 2153.623 0.00335889 44(1) 15(1) 2203.826 2152.189 0.07293142 44(1) 16(1) 2202.642 2148.245 0.01429243 44(1) 17(1) 2195.327 2144.056 0.00791381 44(1) 18(1) 2153.549 2107.017 0.01880672 44(1) 19(1) 2151.143 2105.438 0.14842722 44(1) 20(1) 2148.077 2100.054 0.08381599 44(1) 21(1) 2115.715 2071.845 0.00990895 44(1) 22(1) 2049.215 2004.316 0.00169073 44(1) 23(1) 2043.414 2000.691 0.00583905 44(1) 24(1) 1985.841 1942.378 0.01668691 44(1) 25(1) 1982.009 1937.335 0.05290031 44(1) 26(1) 1974.361 1926.249 0.30088953 44(1) 27(1) 1963.283 1919.025 0.04412368 44(1) 28(1) 1923.769 1884.103 0.03554007 44(1) 29(1) 1880.920 1839.592 0.15686530 44(1) 30(1) 1802.806 1768.981 0.07652659 44(1) 31(1) 1751.436 1722.103 0.03041352 44(1) 32(1) 1724.625 1684.622 0.05633920 44(1) 33(1) 1721.404 1681.775 0.06857515 44(1) 34(1) 1678.889 1652.337 0.06914995 44(1) 35(1) 1671.571 1642.847 0.00201801 44(1) 36(1) 1652.200 1622.463 0.07501424 44(1) 37(1) 1629.220 1602.310 0.01634930 44(1) 38(1) 1561.622 1531.007 0.02506629 44(1) 39(1) 1548.795 1517.867 0.03433435 44(1) 40(1) 1540.926 1513.041 0.36872713 44(1) 41(1) 1480.494 1456.139 0.91520775 44(1) 42(1) 1416.804 1388.537 1.14807645 44(1) 43(1) 1410.101 1386.816 0.07877222 45(1) 1(1) 3741.087 3597.423 0.06880393 45(1) 2(1) 3737.334 3590.315 0.03785872 45(1) 3(1) 3734.215 3585.959 0.01149220 45(1) 4(1) 3728.117 3583.825 0.00313246 45(1) 5(1) 3710.526 3563.837 0.00765135 45(1) 6(1) 3705.638 3567.312 0.01053137 45(1) 7(1) 3691.266 3539.595 0.07633724 45(1) 8(1) 3680.489 3549.044 0.01893315 45(1) 9(1) 3674.923 3525.921 0.01038371 45(1) 10(1) 3670.766 3536.778 0.12423427 45(1) 11(1) 3666.159 3527.160 0.01293684 45(1) 12(1) 3659.108 3524.304 0.03770629 45(1) 13(1) 3658.382 3522.590 0.04085551 45(1) 14(1) 2161.558 2110.830 0.01513643 45(1) 15(1) 2157.920 2110.341 0.03335161 45(1) 16(1) 2156.737 2105.568 0.01524519 45(1) 17(1) 2149.421 2102.129 0.00108139 45(1) 18(1) 2107.643 2065.695 0.04739956 45(1) 19(1) 2105.237 2063.145 0.01145727 45(1) 20(1) 2102.171 2058.121 0.23021456 45(1) 21(1) 2069.809 2029.433 0.02375754 45(1) 22(1) 2003.309 1962.211 0.00130150 45(1) 23(1) 1997.508 1958.233 0.00074185 45(1) 24(1) 1939.936 1900.202 0.11167371 45(1) 25(1) 1936.103 1895.222 0.06784555 45(1) 26(1) 1928.455 1886.364 0.15115792 45(1) 27(1) 1917.377 1876.487 0.12711323 45(1) 28(1) 1877.864 1841.975 0.03485887 45(1) 29(1) 1835.014 1796.964 0.21351433 45(1) 30(1) 1756.900 1726.564 0.04691020 45(1) 31(1) 1705.530 1679.366 0.02328279 45(1) 32(1) 1678.719 1642.536 0.05942729 45(1) 33(1) 1675.498 1638.941 0.00871674 45(1) 34(1) 1632.983 1611.050 0.27458355 45(1) 35(1) 1625.666 1601.527 0.04037183 45(1) 36(1) 1606.294 1580.621 0.08667047 45(1) 37(1) 1583.314 1559.839 0.04985737 45(1) 38(1) 1515.717 1489.327 0.26887097 45(1) 39(1) 1502.889 1475.394 0.82795038 45(1) 40(1) 1495.021 1470.545 0.24392977 45(1) 41(1) 1434.589 1410.505 0.89721747 45(1) 42(1) 1370.899 1347.945 0.09266018 45(1) 43(1) 1364.195 1343.886 0.43392886 45(1) 44(1) 1350.689 1327.856 0.63095460 46(1) 1(1) 3679.784 3538.057 0.00040171 46(1) 2(1) 3676.032 3530.909 0.02672384 46(1) 3(1) 3672.913 3525.993 0.03771865 46(1) 4(1) 3666.815 3524.166 0.00488028 46(1) 5(1) 3649.224 3504.237 0.03576528 46(1) 6(1) 3644.336 3507.719 0.01094697 46(1) 7(1) 3629.964 3481.574 0.00225537 46(1) 8(1) 3619.187 3487.941 0.03260327 46(1) 9(1) 3613.621 3466.244 0.00873632 46(1) 10(1) 3609.464 3477.447 0.04979880 46(1) 11(1) 3604.857 3467.555 0.00407377 46(1) 12(1) 3597.806 3465.892 0.05677254 46(1) 13(1) 3597.080 3463.975 0.01646797 46(1) 14(1) 2100.256 2051.437 0.00288377 46(1) 15(1) 2096.618 2049.844 0.00107529 46(1) 16(1) 2095.434 2045.926 0.01123124 46(1) 17(1) 2088.119 2042.589 0.01567464 46(1) 18(1) 2046.341 2007.438 0.18422205 46(1) 19(1) 2043.935 2002.482 0.02258058 46(1) 20(1) 2040.869 1998.783 0.08751380 46(1) 21(1) 2008.507 1969.588 0.00153642 46(1) 22(1) 1942.007 1902.368 0.00090400 46(1) 23(1) 1936.206 1898.584 0.00501405 46(1) 24(1) 1878.633 1840.427 0.09256120 46(1) 25(1) 1874.801 1834.745 0.23791214 46(1) 26(1) 1867.153 1824.686 0.57473174 46(1) 27(1) 1856.075 1817.088 0.00604205 46(1) 28(1) 1816.561 1782.043 0.05241328 46(1) 29(1) 1773.712 1737.439 0.15337308 46(1) 30(1) 1695.598 1666.721 0.05570144 46(1) 31(1) 1644.228 1619.766 0.06704220 46(1) 32(1) 1617.417 1580.904 0.09285285 46(1) 33(1) 1614.196 1578.722 0.02465402 46(1) 34(1) 1571.681 1549.852 0.13713450 46(1) 35(1) 1564.363 1540.721 0.29304079 46(1) 36(1) 1544.992 1520.591 0.02077250 46(1) 37(1) 1522.012 1501.059 0.24376142 46(1) 38(1) 1454.414 1428.877 25.85184575 46(1) 39(1) 1441.587 1415.903 0.11731168 46(1) 40(1) 1433.718 1408.304 4.42153964 46(1) 41(1) 1373.286 1352.958 0.51338210 46(1) 42(1) 1309.596 1289.653 2.04979474 46(1) 43(1) 1302.893 1286.195 3.82638962 46(1) 44(1) 1289.387 1268.209 8.47441140 46(1) 45(1) 1243.481 1225.085 0.97277093 47(1) 1(1) 3583.558 3447.430 0.00051210 47(1) 2(1) 3579.806 3439.813 0.05443720 47(1) 3(1) 3576.687 3435.335 0.08268332 47(1) 4(1) 3570.589 3433.638 0.00073302 47(1) 5(1) 3552.998 3413.176 0.20236819 47(1) 6(1) 3548.110 3416.837 0.18402910 47(1) 7(1) 3533.738 3390.979 0.00166921 47(1) 8(1) 3522.961 3398.817 0.00976358 47(1) 9(1) 3517.395 3375.646 0.00067950 47(1) 10(1) 3513.238 3388.129 0.00240510 47(1) 11(1) 3508.631 3376.931 0.02694912 47(1) 12(1) 3501.580 3375.015 0.01676542 47(1) 13(1) 3500.854 3373.082 0.01751411 47(1) 14(1) 2004.030 1961.037 0.00412741 47(1) 15(1) 2000.392 1960.201 0.30693949 47(1) 16(1) 1999.209 1955.707 0.01144645 47(1) 17(1) 1991.893 1952.128 0.00550644 47(1) 18(1) 1950.115 1915.019 0.00902497 47(1) 19(1) 1947.709 1912.197 0.04916274 47(1) 20(1) 1944.643 1907.602 0.02400795 47(1) 21(1) 1912.281 1878.922 0.00030448 47(1) 22(1) 1845.781 1811.536 0.06762258 47(1) 23(1) 1839.980 1807.469 0.06162992 47(1) 24(1) 1782.407 1750.100 0.02038643 47(1) 25(1) 1778.575 1745.509 0.11133509 47(1) 26(1) 1770.927 1735.310 0.03132073 47(1) 27(1) 1759.849 1726.377 0.00158934 47(1) 28(1) 1720.335 1691.557 0.00527520 47(1) 29(1) 1677.486 1647.077 0.10948939 47(1) 30(1) 1599.372 1575.896 0.00172068 47(1) 31(1) 1548.002 1529.014 0.00093873 47(1) 32(1) 1521.191 1491.690 0.00211137 47(1) 33(1) 1517.970 1487.282 0.05311370 47(1) 34(1) 1475.455 1459.071 0.05854048 47(1) 35(1) 1468.137 1449.934 0.02221441 47(1) 36(1) 1448.766 1429.067 3.14880952 47(1) 37(1) 1425.786 1408.441 0.55577419 47(1) 38(1) 1358.189 1338.094 0.17210464 47(1) 39(1) 1345.361 1325.008 0.10673643 47(1) 40(1) 1337.492 1320.119 0.09482430 47(1) 41(1) 1277.060 1261.674 5.72469375 47(1) 42(1) 1213.370 1198.310 0.13565318 47(1) 43(1) 1206.667 1194.871 0.02335927 47(1) 44(1) 1193.161 1177.883 0.21146264 47(1) 45(1) 1147.255 1135.508 0.03621456 47(1) 46(1) 1085.953 1076.398 0.56815267 48(1) 1(1) 3529.249 3389.741 0.01568906 48(1) 2(1) 3525.496 3382.922 0.04837000 48(1) 3(1) 3522.377 3378.311 0.03619745 48(1) 4(1) 3516.279 3376.245 0.07696574 48(1) 5(1) 3498.688 3356.472 0.03281593 48(1) 6(1) 3493.800 3360.041 0.01721518 48(1) 7(1) 3479.428 3333.617 0.03353951 48(1) 8(1) 3468.651 3341.483 0.01644729 48(1) 9(1) 3463.085 3318.223 0.00955389 48(1) 10(1) 3458.928 3330.928 0.02247910 48(1) 11(1) 3454.321 3320.070 0.00857750 48(1) 12(1) 3447.270 3317.849 0.01151918 48(1) 13(1) 3446.544 3315.966 0.01292960 48(1) 14(1) 1949.720 1904.305 0.01111417 48(1) 15(1) 1946.082 1902.637 0.00749062 48(1) 16(1) 1944.899 1898.989 0.00695963 48(1) 17(1) 1937.583 1895.760 0.00857934 48(1) 18(1) 1895.805 1857.787 0.02266671 48(1) 19(1) 1893.399 1855.129 0.00582541 48(1) 20(1) 1890.333 1850.199 0.02846939 48(1) 21(1) 1857.971 1821.866 0.01876929 48(1) 22(1) 1791.471 1754.271 0.00977607 48(1) 23(1) 1785.670 1750.410 0.01735989 48(1) 24(1) 1728.098 1692.553 0.02484559 48(1) 25(1) 1724.265 1687.843 0.07048080 48(1) 26(1) 1716.617 1677.961 0.10161586 48(1) 27(1) 1705.539 1669.095 0.00126357 48(1) 28(1) 1666.026 1634.633 0.01164110 48(1) 29(1) 1623.176 1589.727 0.06684909 48(1) 30(1) 1545.062 1518.634 0.12103601 48(1) 31(1) 1493.693 1470.311 4.96678342 48(1) 32(1) 1466.881 1432.215 0.38925071 48(1) 33(1) 1463.660 1430.346 0.09233835 48(1) 34(1) 1421.145 1401.178 0.20123466 48(1) 35(1) 1413.828 1392.401 0.04485795 48(1) 36(1) 1394.456 1372.212 0.01806702 48(1) 37(1) 1371.476 1351.710 0.00303023 48(1) 38(1) 1303.879 1280.974 0.00867194 48(1) 39(1) 1291.051 1267.629 0.00271253 48(1) 40(1) 1283.183 1262.982 0.39756306 48(1) 41(1) 1222.751 1204.766 0.09041483 48(1) 42(1) 1159.061 1141.432 0.37057888 48(1) 43(1) 1152.357 1137.734 0.14524246 48(1) 44(1) 1138.851 1120.217 0.02665769 48(1) 45(1) 1092.946 1078.157 0.42311465 48(1) 46(1) 1031.643 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55(1) 17(1) 1612.453 1574.830 0.00909161 55(1) 18(1) 1570.675 1537.907 0.04190463 55(1) 19(1) 1568.269 1535.205 0.01268524 55(1) 20(1) 1565.203 1530.353 0.00898948 55(1) 21(1) 1532.841 1501.804 0.15902965 55(1) 22(1) 1466.341 1434.551 0.01522480 55(1) 23(1) 1460.540 1430.663 0.00826557 55(1) 24(1) 1402.967 1372.642 0.03449627 55(1) 25(1) 1399.135 1368.077 0.02843183 55(1) 26(1) 1391.487 1358.266 0.06698333 55(1) 27(1) 1380.409 1349.413 0.01904158 55(1) 28(1) 1340.895 1314.518 0.00748440 55(1) 29(1) 1298.046 1270.398 0.02504176 55(1) 30(1) 1219.932 1199.013 0.03752583 55(1) 31(1) 1168.562 1151.566 0.02840934 55(1) 32(1) 1141.751 1114.209 0.02207095 55(1) 33(1) 1138.530 1111.017 0.00555952 55(1) 34(1) 1096.015 1081.910 0.20874967 55(1) 35(1) 1088.697 1072.772 0.26956349 55(1) 36(1) 1069.326 1052.522 0.24361304 55(1) 37(1) 1046.346 1031.795 0.01733260 55(1) 38(1) 978.748 961.215 0.02701647 55(1) 39(1) 965.921 948.143 0.15331864 55(1) 40(1) 958.052 943.432 0.01741159 55(1) 41(1) 897.620 885.548 0.09936402 55(1) 42(1) 833.930 821.056 8.73618376 55(1) 43(1) 827.227 818.104 0.39903572 55(1) 44(1) 813.721 799.079 0.53265940 55(1) 45(1) 767.815 758.626 2.44756529 55(1) 46(1) 706.513 700.145 67.69958226 55(1) 47(1) 610.287 608.349 0.09697764 55(1) 48(1) 555.977 550.788 0.21817690 55(1) 49(1) 430.900 427.631 0.08256099 55(1) 50(1) 391.972 385.521 0.15571964 55(1) 51(1) 372.460 367.195 0.00098839 55(1) 52(1) 369.802 366.295 0.06044320 55(1) 53(1) 320.460 319.888 0.00409705 55(1) 54(1) 284.189 288.702 0.08110095 56(1) 1(1) 3163.642 3030.438 0.16802721 56(1) 2(1) 3159.889 3023.089 0.04705053 56(1) 3(1) 3156.770 3018.934 0.05490660 56(1) 4(1) 3150.672 3016.628 0.23849724 56(1) 5(1) 3133.082 2996.832 0.02319712 56(1) 6(1) 3128.193 3000.370 0.12311743 56(1) 7(1) 3113.821 2974.259 0.09557005 56(1) 8(1) 3103.044 2982.103 0.00818912 56(1) 9(1) 3097.479 2958.671 0.50221989 56(1) 10(1) 3093.321 2971.523 0.04658908 56(1) 11(1) 3088.714 2960.546 0.14433619 56(1) 12(1) 3081.664 2958.337 30.44881654 56(1) 13(1) 3080.937 2956.565 1.51675300 56(1) 14(1) 1584.113 1544.443 0.17493357 56(1) 15(1) 1580.475 1542.858 0.00563128 56(1) 16(1) 1579.292 1538.543 0.09673029 56(1) 17(1) 1571.976 1535.062 0.00700027 56(1) 18(1) 1530.198 1498.220 0.04543572 56(1) 19(1) 1527.792 1495.599 0.04729782 56(1) 20(1) 1524.727 1490.696 0.01979837 56(1) 21(1) 1492.364 1461.582 0.51595726 56(1) 22(1) 1425.864 1394.592 0.00695167 56(1) 23(1) 1420.063 1390.760 0.00342132 56(1) 24(1) 1362.491 1332.577 0.00173961 56(1) 25(1) 1358.659 1328.216 0.00367120 56(1) 26(1) 1351.011 1318.595 0.01220855 56(1) 27(1) 1339.932 1309.462 0.01354110 56(1) 28(1) 1300.419 1274.608 0.09173777 56(1) 29(1) 1257.569 1230.842 0.09347558 56(1) 30(1) 1179.456 1159.079 1.86825207 56(1) 31(1) 1128.086 1111.922 0.15292685 56(1) 32(1) 1101.274 1074.861 6.37347213 56(1) 33(1) 1098.053 1071.121 0.01418594 56(1) 34(1) 1055.538 1042.207 0.40622853 56(1) 35(1) 1048.221 1032.930 0.05319172 56(1) 36(1) 1028.849 1012.508 0.22353281 56(1) 37(1) 1005.870 991.119 0.04203847 56(1) 38(1) 938.272 922.010 0.75876802 56(1) 39(1) 925.444 907.933 0.01490473 56(1) 40(1) 917.576 903.486 0.05013391 56(1) 41(1) 857.144 846.258 3.29539307 56(1) 42(1) 793.454 781.501 22.32117628 56(1) 43(1) 786.750 778.202 1.89101441 56(1) 44(1) 773.245 760.396 36.24620283 56(1) 45(1) 727.339 719.272 0.15774272 56(1) 46(1) 666.037 660.000 0.42510451 56(1) 47(1) 569.811 568.275 0.18726799 56(1) 48(1) 515.501 511.463 0.28087250 56(1) 49(1) 390.424 387.408 0.08557452 56(1) 50(1) 351.496 345.315 0.84020341 56(1) 51(1) 331.984 328.025 0.14910925 56(1) 52(1) 329.325 326.418 0.76448189 56(1) 53(1) 279.983 280.308 0.01449594 56(1) 54(1) 243.713 250.115 0.05301802 56(1) 55(1) 190.371 192.027 0.08213554 57(1) 1(1) 3143.087 3004.864 0.11684916 57(1) 2(1) 3139.334 2997.657 0.05003193 57(1) 3(1) 3136.215 2992.723 0.04897992 57(1) 4(1) 3130.118 2990.880 0.03335952 57(1) 5(1) 3112.527 2971.177 0.08093606 57(1) 6(1) 3107.639 2974.806 0.19292918 57(1) 7(1) 3093.267 2948.488 0.16705064 57(1) 8(1) 3082.490 2956.378 7.67382743 57(1) 9(1) 3076.924 2932.879 0.01527454 57(1) 10(1) 3072.766 2945.649 0.16702670 57(1) 11(1) 3068.159 2934.811 0.03437523 57(1) 12(1) 3061.109 2932.904 1.05340903 57(1) 13(1) 3060.382 2931.016 0.64130806 57(1) 14(1) 1563.559 1518.178 0.05738929 57(1) 15(1) 1559.920 1517.283 0.00527995 57(1) 16(1) 1558.737 1512.943 0.02098386 57(1) 17(1) 1551.421 1509.659 0.00823302 57(1) 18(1) 1509.644 1472.635 0.00218162 57(1) 19(1) 1507.237 1469.896 0.01311732 57(1) 20(1) 1504.172 1464.800 0.14255879 57(1) 21(1) 1471.809 1436.064 0.12972488 57(1) 22(1) 1405.310 1369.151 0.00689944 57(1) 23(1) 1399.508 1365.259 0.01136654 57(1) 24(1) 1341.936 1307.175 0.00684188 57(1) 25(1) 1338.104 1302.754 0.03002847 57(1) 26(1) 1330.456 1292.841 0.02619966 57(1) 27(1) 1319.378 1283.824 0.02618803 57(1) 28(1) 1279.864 1248.708 0.03449307 57(1) 29(1) 1237.015 1205.193 0.04583730 57(1) 30(1) 1158.901 1133.680 0.12897682 57(1) 31(1) 1107.531 1086.165 0.08807766 57(1) 32(1) 1080.720 1048.861 0.02428690 57(1) 33(1) 1077.499 1045.597 0.06174341 57(1) 34(1) 1034.983 1016.305 0.06962281 57(1) 35(1) 1027.666 1007.420 25.71029556 57(1) 36(1) 1008.294 986.780 0.06201955 57(1) 37(1) 985.315 966.607 0.06326001 57(1) 38(1) 917.717 895.810 0.05765939 57(1) 39(1) 904.889 882.831 0.02944969 57(1) 40(1) 897.021 877.749 0.07743924 57(1) 41(1) 836.589 820.586 6.97951963 57(1) 42(1) 772.899 755.490 11.31646948 57(1) 43(1) 766.196 752.398 0.18532176 57(1) 44(1) 752.690 734.651 2.03839658 57(1) 45(1) 706.784 694.291 35.16196458 57(1) 46(1) 645.482 632.792 4.20933491 57(1) 47(1) 549.256 543.015 0.02294967 57(1) 48(1) 494.946 485.186 1.68609740 57(1) 49(1) 369.869 361.794 0.26326390 57(1) 50(1) 330.941 319.924 2.08468143 57(1) 51(1) 311.429 301.893 0.01735177 57(1) 52(1) 308.770 300.998 0.60110279 57(1) 53(1) 259.428 254.742 0.01787760 57(1) 54(1) 223.158 223.280 0.04549065 57(1) 55(1) 169.816 165.920 0.03141066 57(1) 56(1) 129.339 126.108 0.02542440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000320 RMS 0.000000082 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 0.32720 0.32799 Eigenvalues --- 0.32992 0.33096 0.33105 0.33347 0.33670 Eigenvalues --- 0.33757 0.34196 Angle between quadratic step and forces= 80.55 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000727 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 2.06240 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 2.06915 0.00000 0.00000 0.00000 0.00000 2.06916 R10 2.06296 0.00000 0.00000 0.00000 0.00000 2.06296 R11 2.91430 -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 1.91862 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 1.93975 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 -1.71908 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 0.39720 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 -2.81773 0.00000 0.00000 -0.00000 -0.00000 -2.81773 D19 0.17371 -0.00000 0.00000 -0.00000 -0.00000 0.17371 D20 -1.87622 -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 -0.00001 -0.00001 2.16168 D23 0.11175 -0.00000 0.00000 -0.00001 -0.00001 0.11174 D24 -1.97480 -0.00000 0.00000 -0.00000 -0.00000 -1.97481 D25 -2.00149 -0.00000 0.00000 -0.00000 -0.00000 -2.00150 D26 2.23176 -0.00000 0.00000 -0.00000 -0.00000 2.23175 D27 0.14521 0.00000 0.00000 -0.00000 -0.00000 0.14520 D28 1.09456 0.00000 0.00000 -0.00001 -0.00001 1.09454 D29 -3.04190 -0.00000 0.00000 -0.00001 -0.00001 -3.04192 D30 -1.05602 -0.00000 0.00000 -0.00001 -0.00001 -1.05604 D31 3.07645 -0.00000 0.00000 -0.00001 -0.00001 3.07643 D32 -1.06002 -0.00000 0.00000 -0.00001 -0.00001 -1.06003 D33 0.92587 -0.00000 0.00000 -0.00001 -0.00001 0.92585 D34 -1.05728 -0.00000 0.00000 -0.00001 -0.00001 -1.05729 D35 1.08944 -0.00000 0.00000 -0.00001 -0.00001 1.08943 D36 3.07533 -0.00000 0.00000 -0.00001 -0.00001 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 1.49073 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 1.37046 D46 0.84403 -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 3.10378 -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 0.000033 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.638821D-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) 112.6608 -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) 116.8825 -DE/DX = 0.0 ! ! A10 A(3,2,12) 109.7702 -DE/DX = 0.0 ! ! A11 A(3,2,13) 116.9888 -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) 15.2764 -DE/DX = 0.0 ! ! D2 D(5,1,2,12) -98.4962 -DE/DX = 0.0 ! ! D3 D(5,1,2,13) 139.9845 -DE/DX = 0.0 ! ! D4 D(20,1,2,3) 137.9332 -DE/DX = 0.0 ! ! D5 D(20,1,2,12) 24.1606 -DE/DX = 0.0 ! ! D6 D(20,1,2,13) -97.3588 -DE/DX = 0.0 ! ! D7 D(21,1,2,3) -101.9503 -DE/DX = 0.0 ! ! D8 D(21,1,2,12) 144.2771 -DE/DX = 0.0 ! ! D9 D(21,1,2,13) 22.7577 -DE/DX = 0.0 ! ! D10 D(2,1,5,4) -37.3101 -DE/DX = 0.0 ! ! D11 D(2,1,5,6) -160.5015 -DE/DX = 0.0 ! ! D12 D(2,1,5,7) 81.5598 -DE/DX = 0.0 ! ! D13 D(20,1,5,4) -161.032 -DE/DX = 0.0 ! ! D14 D(20,1,5,6) 75.7766 -DE/DX = 0.0 ! ! D15 D(20,1,5,7) -42.1621 -DE/DX = 0.0 ! ! D16 D(21,1,5,4) 79.6862 -DE/DX = 0.0 ! ! D17 D(21,1,5,6) -43.5052 -DE/DX = 0.0 ! ! D18 D(21,1,5,7) -161.4439 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 9.9527 -DE/DX = 0.0 ! ! D20 D(1,2,3,10) -107.5 -DE/DX = 0.0 ! ! D21 D(1,2,3,11) 132.9495 -DE/DX = 0.0 ! ! D22 D(12,2,3,4) 123.8551 -DE/DX = 0.0 ! ! D23 D(12,2,3,10) 6.4024 -DE/DX = 0.0 ! ! D24 D(12,2,3,11) -113.1481 -DE/DX = 0.0 ! ! D25 D(13,2,3,4) -114.6773 -DE/DX = 0.0 ! ! D26 D(13,2,3,10) 127.8701 -DE/DX = 0.0 ! ! D27 D(13,2,3,11) 8.3196 -DE/DX = 0.0 ! ! D28 D(1,2,13,14) 62.7128 -DE/DX = 0.0 ! ! D29 D(1,2,13,18) -174.2892 -DE/DX = 0.0 ! ! D30 D(1,2,13,19) -60.5065 -DE/DX = 0.0 ! ! D31 D(3,2,13,14) 176.2666 -DE/DX = 0.0 ! ! D32 D(3,2,13,18) -60.7353 -DE/DX = 0.0 ! ! D33 D(3,2,13,19) 53.0474 -DE/DX = 0.0 ! ! D34 D(12,2,13,14) -60.5783 -DE/DX = 0.0 ! ! D35 D(12,2,13,18) 62.4198 -DE/DX = 0.0 ! ! D36 D(12,2,13,19) 176.2025 -DE/DX = 0.0 ! ! D37 D(2,3,4,5) -33.4744 -DE/DX = 0.0 ! ! D38 D(2,3,4,8) 85.4123 -DE/DX = 0.0 ! ! D39 D(2,3,4,9) -156.8614 -DE/DX = 0.0 ! ! D40 D(10,3,4,5) 82.7163 -DE/DX = 0.0 ! ! D41 D(10,3,4,8) -158.397 -DE/DX = 0.0 ! ! D42 D(10,3,4,9) -40.6707 -DE/DX = 0.0 ! ! D43 D(11,3,4,5) -158.0917 -DE/DX = 0.0 ! ! D44 D(11,3,4,8) -39.205 -DE/DX = 0.0 ! ! D45 D(11,3,4,9) 78.5213 -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) -60.2495 -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 0.738831D+00 0.187792D+01 0.626407D+01 x 0.249471D+00 0.634091D+00 0.211510D+01 y 0.660139D+00 0.167791D+01 0.559689D+01 z -0.218751D+00 -0.556009D+00 -0.185465D+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 0.169107D+02 yx -0.586038D+01 -0.868419D+00 -0.966247D+00 yy 0.822026D+02 0.121812D+02 0.135534D+02 zx -0.682066D+01 -0.101072D+01 -0.112458D+01 zy 0.456769D+01 0.676862D+00 0.753111D+00 zz 0.927175D+02 0.137393D+02 0.152871D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00000000 0.00000000 -0.00000000 14 1.20315555 -3.18374017 -1.05499788 6 4.57022826 -2.71709604 0.02277200 6 4.45994506 -0.25335278 1.60343282 6 2.45653109 1.52440067 0.45492082 1 2.13537129 3.16687502 1.66666212 1 3.15449923 2.24908641 -1.35405432 1 3.91263942 -0.70987018 3.54776681 1 6.30368674 0.67201322 1.71425252 1 5.76619446 -2.45142524 -1.64470638 1 5.36657955 -4.29589087 1.08532929 9 1.10990620 -3.37582171 -4.12797356 6 -0.50106107 -6.03057818 0.18379612 6 -3.28817353 -6.22716962 -0.61801592 1 -3.47157683 -6.30677443 -2.67180678 1 -4.17599469 -7.92450492 0.15393099 1 -4.38390069 -4.60450637 0.03980908 1 0.53314180 -7.71369164 -0.43711862 1 -0.35023042 -6.00878626 2.25032676 1 -1.26596035 0.91619889 -1.34589671 1 -1.04798963 -0.20266207 1.77473121 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.738831D+00 0.187792D+01 0.626407D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.738831D+00 0.187792D+01 0.626407D+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 0.979082D+02 0.145085D+02 0.161429D+02 yx 0.890048D+01 0.131892D+01 0.146749D+01 yy 0.987199D+02 0.146288D+02 0.162767D+02 zx 0.366145D+01 0.542571D+00 0.603692D+00 zy 0.332384D+01 0.492543D+00 0.548027D+00 zz 0.808569D+02 0.119818D+02 0.133315D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\Freq\RB3LYP\6-311+G(2d,p)\C6H13F1Si1\ESSELMAN\25- Jun-2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 11+G(2d,p) Freq\\C6H13FSi 1-ETHYL-1-FLUOROSILACYCLOPENTANE conformer B C1 30Si\\0,1\C,0.,0.,0.\Si,0.,0.,1.885594761\C,1.875097363,0.,2.09772 46196\C,2.4077844904,0.2602458268,0.6654703895\C,1.4546475719,-0.39729 80674,-0.3531029177\H,1.7184786387,-0.1186034658,-1.3769268131\H,1.557 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BLACK HOLES SUCK. Job cpu time: 7 days 6 hours 7 minutes 30.3 seconds. Elapsed time: 0 days 5 hours 29 minutes 2.4 seconds. File lengths (MBytes): RWF= 224 Int= 0 D2E= 0 Chk= 67 Scr= 1 Normal termination of Gaussian 16 at Wed Jun 25 23:27:15 2025.